Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/86605/Gau-6817.inp" -scrdir="/home/scan-user-1/run/86605/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 6818. 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 27-Jan-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6363592.cx1b/rwf ----------------------------------------------------- # opt b3lyp/gen geom=connectivity gfinput pseudo=read ----------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,71=1,74=-5,82=7/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------------- Al2Cl4Br2 C2h Optimisation -------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 0.69079 -0.02193 0. Al 2.01671 -0.02193 0. Cl -0.51994 -1.90653 -0.00004 Br -0.60094 1.98892 0. Cl 1.38016 -0.02492 -1.05554 Cl 1.29651 -0.01885 1.07914 Cl 3.22744 1.86267 0.00005 Br 3.30844 -2.03278 -0.00004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.24 estimate D2E/DX2 ! ! R2 R(1,4) 2.39 estimate D2E/DX2 ! ! R3 R(1,5) 1.2607 estimate D2E/DX2 ! ! R4 R(1,6) 1.2375 estimate D2E/DX2 ! ! R5 R(2,5) 1.2326 estimate D2E/DX2 ! ! R6 R(2,6) 1.2974 estimate D2E/DX2 ! ! R7 R(2,7) 2.24 estimate D2E/DX2 ! ! R8 R(2,8) 2.39 estimate D2E/DX2 ! ! A1 A(3,1,4) 114.5661 estimate D2E/DX2 ! ! A2 A(3,1,5) 107.07 estimate D2E/DX2 ! ! A3 A(3,1,6) 105.466 estimate D2E/DX2 ! ! A4 A(4,1,5) 107.3093 estimate D2E/DX2 ! ! A5 A(4,1,6) 105.2156 estimate D2E/DX2 ! ! A6 A(5,1,6) 117.5463 estimate D2E/DX2 ! ! A7 A(5,2,6) 115.1898 estimate D2E/DX2 ! ! A8 A(5,2,7) 106.3309 estimate D2E/DX2 ! ! A9 A(5,2,8) 106.0844 estimate D2E/DX2 ! ! A10 A(6,2,7) 107.3389 estimate D2E/DX2 ! ! A11 A(6,2,8) 107.5796 estimate D2E/DX2 ! ! A12 A(7,2,8) 114.5661 estimate D2E/DX2 ! ! A13 A(1,5,2) 64.2403 estimate D2E/DX2 ! ! A14 A(1,6,2) 63.0236 estimate D2E/DX2 ! ! D1 D(3,1,5,2) -118.3444 estimate D2E/DX2 ! ! D2 D(4,1,5,2) 118.2043 estimate D2E/DX2 ! ! D3 D(6,1,5,2) 0.001 estimate D2E/DX2 ! ! D4 D(3,1,6,2) 119.1969 estimate D2E/DX2 ! ! D5 D(4,1,6,2) -119.3172 estimate D2E/DX2 ! ! D6 D(5,1,6,2) -0.001 estimate D2E/DX2 ! ! D7 D(6,2,5,1) -0.001 estimate D2E/DX2 ! ! D8 D(7,2,5,1) -118.752 estimate D2E/DX2 ! ! D9 D(8,2,5,1) 118.8799 estimate D2E/DX2 ! ! D10 D(5,2,6,1) 0.001 estimate D2E/DX2 ! ! D11 D(7,2,6,1) 118.1896 estimate D2E/DX2 ! ! D12 D(8,2,6,1) -118.0455 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 0.690790 -0.021930 0.000000 2 13 0 2.016706 -0.021930 0.000000 3 17 0 -0.519940 -1.906534 -0.000045 4 35 0 -0.600944 1.988922 0.000000 5 17 0 1.380159 -0.024920 -1.055542 6 17 0 1.296512 -0.018854 1.079139 7 17 0 3.227435 1.862674 0.000053 8 35 0 3.308439 -2.032781 -0.000041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 1.325916 0.000000 3 Cl 2.240000 3.160112 0.000000 4 Br 2.390000 3.300851 3.896298 0.000000 5 Cl 1.260718 1.232627 2.874879 3.015709 0.000000 6 Cl 1.237518 1.297393 2.833280 2.965813 2.136329 7 Cl 3.160112 2.240000 5.315050 3.830461 2.844244 8 Br 3.300851 2.390000 3.830461 5.608688 2.977223 6 7 8 6 Cl 0.000000 7 Cl 2.903970 0.000000 8 Br 3.044403 3.896298 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.462366 -0.470614 -0.005747 2 13 0 0.466868 0.475184 0.000903 3 17 0 0.033472 -2.655026 -0.015280 4 35 0 -2.802046 0.017226 -0.008581 5 17 0 0.025239 0.024147 -1.057822 6 17 0 -0.042453 -0.041618 1.076421 7 17 0 -0.028970 2.659595 0.010444 8 35 0 2.806548 -0.012656 0.003696 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8628580 0.3792109 0.2872971 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 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 5 17 No pseudopotential on this center. 6 17 No pseudopotential on this center. 7 17 No pseudopotential on this center. 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 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 **** 5 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 8 0 S 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 1155.3814823948 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= 717 LenP2D= 4686. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 1.03D-04 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2347.77249455 A.U. after 15 cycles NFock= 15 Conv=0.38D-08 -V/T= 1.9991 ********************************************************************** 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 -- -101.64014-101.63646-101.51722-101.51594 -56.23934 Alpha occ. eigenvalues -- -56.23525 -9.70416 -9.69362 -9.45029 -9.44912 Alpha occ. eigenvalues -- -7.46382 -7.45340 -7.44401 -7.43385 -7.43167 Alpha occ. eigenvalues -- -7.42346 -7.20941 -7.20820 -7.20558 -7.20544 Alpha occ. eigenvalues -- -7.20446 -7.20425 -4.61962 -4.51486 -3.18163 Alpha occ. eigenvalues -- -3.16066 -3.10575 -3.05419 -3.01520 -2.99916 Alpha occ. eigenvalues -- -1.17786 -1.08895 -0.83490 -0.81166 -0.79702 Alpha occ. eigenvalues -- -0.75998 -0.72467 -0.68133 -0.65829 -0.65156 Alpha occ. eigenvalues -- -0.61888 -0.57228 -0.40934 -0.37698 -0.37266 Alpha occ. eigenvalues -- -0.35346 -0.34273 -0.34076 -0.32710 -0.32586 Alpha occ. eigenvalues -- -0.31488 -0.30455 -0.30281 -0.29764 Alpha virt. eigenvalues -- -0.08212 -0.07049 -0.00750 0.01045 0.03825 Alpha virt. eigenvalues -- 0.04523 0.04573 0.06147 0.06753 0.07044 Alpha virt. eigenvalues -- 0.09020 0.12048 0.13281 0.13701 0.15969 Alpha virt. eigenvalues -- 0.17200 0.18848 0.21106 0.27726 0.28444 Alpha virt. eigenvalues -- 0.32868 0.36228 0.39371 0.39930 0.41517 Alpha virt. eigenvalues -- 0.43713 0.45691 0.47320 0.47714 0.49413 Alpha virt. eigenvalues -- 0.50287 0.51259 0.54124 0.57255 0.59242 Alpha virt. eigenvalues -- 0.59721 0.62895 0.65393 0.65681 0.66386 Alpha virt. eigenvalues -- 0.67927 0.72221 0.72647 0.76123 0.82892 Alpha virt. eigenvalues -- 0.84572 0.86278 0.86321 0.86850 0.88581 Alpha virt. eigenvalues -- 0.89618 0.93078 0.93467 0.93923 0.97752 Alpha virt. eigenvalues -- 1.08962 1.10397 1.12106 1.17511 1.17894 Alpha virt. eigenvalues -- 1.30170 1.32437 1.37283 1.38345 1.48710 Alpha virt. eigenvalues -- 1.79422 2.16020 4.43085 19.58544 19.72731 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 14.506499 -2.442793 0.432932 0.423538 0.041714 0.247323 2 Al -2.442793 14.454491 -0.042350 0.004613 0.213479 0.072455 3 Cl 0.432932 -0.042350 16.979901 -0.014638 -0.045064 -0.053769 4 Br 0.423538 0.004613 -0.014638 6.886424 -0.037583 -0.047117 5 Cl 0.041714 0.213479 -0.045064 -0.037583 16.674755 -0.325611 6 Cl 0.247323 0.072455 -0.053769 -0.047117 -0.325611 16.571236 7 Cl -0.038116 0.427505 -0.000535 -0.009315 -0.051878 -0.041089 8 Br 0.009148 0.418244 -0.009416 -0.000473 -0.045313 -0.034350 7 8 1 Al -0.038116 0.009148 2 Al 0.427505 0.418244 3 Cl -0.000535 -0.009416 4 Br -0.009315 -0.000473 5 Cl -0.051878 -0.045313 6 Cl -0.041089 -0.034350 7 Cl 16.973457 -0.014961 8 Br -0.014961 6.880082 Mulliken charges: 1 1 Al -0.180244 2 Al -0.105643 3 Cl -0.247060 4 Br -0.205448 5 Cl 0.575501 6 Cl 0.610923 7 Cl -0.245068 8 Br -0.202962 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al -0.180244 2 Al -0.105643 3 Cl -0.247060 4 Br -0.205448 5 Cl 0.575501 6 Cl 0.610923 7 Cl -0.245068 8 Br -0.202962 Electronic spatial extent (au): = 1674.5692 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0241 Y= 0.0089 Z= 0.0399 Tot= 0.0474 Quadrupole moment (field-independent basis, Debye-Ang): XX= -120.0764 YY= -118.3427 ZZ= -90.4737 XY= -1.1158 XZ= -0.4860 YZ= -0.4799 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.4455 YY= -8.7118 ZZ= 19.1573 XY= -1.1158 XZ= -0.4860 YZ= -0.4799 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.7127 YYY= 0.4658 ZZZ= 0.0353 XYY= -0.0246 XXY= -0.0421 XXZ= 0.0572 XZZ= -0.1262 YZZ= -0.1495 YYZ= 0.0459 XYZ= 0.0390 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1748.6064 YYYY= -1356.1444 ZZZZ= -242.6549 XXXY= -25.1858 XXXZ= -1.6460 YYYX= -20.0710 YYYZ= -2.1309 ZZZX= -0.8344 ZZZY= -1.9553 XXYY= -491.6691 XXZZ= -322.4364 YYZZ= -257.6709 XXYZ= -0.2616 YYXZ= 0.0099 ZZXY= -3.1515 N-N= 1.155381482395D+03 E-N=-7.893655141199D+03 KE= 2.349940804332D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 717 LenP2D= 4686. 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 -3.406359613 -0.007439952 -0.238607510 2 13 3.350281195 0.008039580 0.488203941 3 17 -0.004674450 0.012007028 -0.002234276 4 35 -0.011217056 -0.002129375 -0.002367239 5 17 -0.060790770 -0.010285959 -3.815857705 6 17 0.119955273 0.009714988 3.566597321 7 17 0.003082886 -0.013817656 0.002085802 8 35 0.009722534 0.003911345 0.002179666 ------------------------------------------------------------------- Cartesian Forces: Max 3.815857705 RMS 1.449473529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 2.692618977 RMS 0.866252600 Search for a local minimum. Step number 1 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.08882 0.08882 0.13893 0.16123 0.17088 Eigenvalues --- 0.17088 0.18662 0.20086 0.20393 0.22346 Eigenvalues --- 0.22358 0.22580 0.22587 0.25000 8.03064 Eigenvalues --- 15.28862 17.34000 17.34000 RFO step: Lambda=-1.81107610D+00 EMin= 8.88201642D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.529 Iteration 1 RMS(Cart)= 0.07163754 RMS(Int)= 0.00211947 Iteration 2 RMS(Cart)= 0.00187596 RMS(Int)= 0.00039485 Iteration 3 RMS(Cart)= 0.00000371 RMS(Int)= 0.00039484 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00039484 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.23299 -0.00757 0.00000 -0.00202 -0.00202 4.23097 R2 4.51645 0.00427 0.00000 0.00119 0.00119 4.51763 R3 2.38241 2.38407 0.00000 0.06696 0.06716 2.44957 R4 2.33857 2.56666 0.00000 0.07134 0.07159 2.41017 R5 2.32933 2.69262 0.00000 0.07394 0.07369 2.40302 R6 2.45172 2.20883 0.00000 0.05989 0.05969 2.51140 R7 4.23299 -0.00996 0.00000 -0.00266 -0.00266 4.23033 R8 4.51645 0.00196 0.00000 0.00055 0.00055 4.51699 A1 1.99956 -0.02711 0.00000 -0.00623 -0.00737 1.99219 A2 1.86872 0.12984 0.00000 0.03132 0.03117 1.89990 A3 1.84073 0.14164 0.00000 0.03424 0.03406 1.87479 A4 1.87290 0.12946 0.00000 0.03124 0.03113 1.90403 A5 1.83636 0.14357 0.00000 0.03473 0.03457 1.87093 A6 2.05157 -0.53986 0.00000 -0.13071 -0.13027 1.92130 A7 2.01044 -0.43837 0.00000 -0.12073 -0.12093 1.88951 A8 1.85583 0.11488 0.00000 0.03131 0.03128 1.88711 A9 1.85152 0.11673 0.00000 0.03180 0.03180 1.88332 A10 1.87342 0.10546 0.00000 0.02889 0.02890 1.90232 A11 1.87762 0.10537 0.00000 0.02887 0.02891 1.90653 A12 1.99956 -0.02586 0.00000 -0.00608 -0.00707 1.99249 A13 1.12120 0.44204 0.00000 0.12547 0.12526 1.24646 A14 1.09997 0.53619 0.00000 0.12598 0.12594 1.22591 D1 -2.06550 0.05881 0.00000 0.01440 0.01488 -2.05062 D2 2.06305 -0.05794 0.00000 -0.01414 -0.01463 2.04843 D3 0.00002 0.00001 0.00000 0.00000 0.00000 0.00002 D4 2.08038 -0.05556 0.00000 -0.01365 -0.01425 2.06613 D5 -2.08248 0.05302 0.00000 0.01299 0.01361 -2.06887 D6 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00002 D7 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00002 D8 -2.07261 0.04730 0.00000 0.01345 0.01405 -2.05856 D9 2.07485 -0.04489 0.00000 -0.01280 -0.01341 2.06143 D10 0.00002 0.00001 0.00000 0.00000 0.00000 0.00002 D11 2.06280 -0.04705 0.00000 -0.01348 -0.01398 2.04882 D12 -2.06028 0.04596 0.00000 0.01320 0.01371 -2.04657 Item Value Threshold Converged? Maximum Force 2.692619 0.000450 NO RMS Force 0.866253 0.000300 NO Maximum Displacement 0.179182 0.001800 NO RMS Displacement 0.072709 0.001200 NO Predicted change in Energy=-7.873338D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.603751 -0.021199 -0.002225 2 13 0 2.102652 -0.022672 0.002616 3 17 0 -0.614759 -1.899507 -0.000509 4 35 0 -0.694193 1.986397 -0.000463 5 17 0 1.377667 -0.024837 -1.042094 6 17 0 1.303226 -0.018925 1.064258 7 17 0 3.320674 1.855551 0.001063 8 35 0 3.400138 -2.030160 0.000917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 1.498909 0.000000 3 Cl 2.238931 3.302551 0.000000 4 Br 2.390629 3.443648 3.886715 0.000000 5 Cl 1.296259 1.271623 2.927294 3.069636 0.000000 6 Cl 1.275404 1.328977 2.889461 3.024009 2.107676 7 Cl 3.302101 2.238594 5.439495 4.017000 2.898157 8 Br 3.443213 2.390289 4.017023 5.735528 3.033081 6 7 8 6 Cl 0.000000 7 Cl 2.951973 0.000000 8 Br 3.093995 3.886524 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.557913 -0.496187 -0.007224 2 13 0 0.562125 0.499879 0.002668 3 17 0 -0.218040 -2.709165 -0.012129 4 35 0 -2.862566 0.139170 -0.007150 5 17 0 0.023997 0.019335 -1.044482 6 17 0 -0.038939 -0.032603 1.061613 7 17 0 0.221943 2.712469 0.007734 8 35 0 2.866363 -0.135702 0.002656 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8313608 0.3627816 0.2737973 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 1126.2600901962 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= 713 LenP2D= 4657. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 1.87D-04 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= 0.999579 0.000780 -0.000357 0.028992 Ang= 3.32 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2348.61192767 A.U. after 16 cycles NFock= 16 Conv=0.21D-08 -V/T= 2.0003 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 713 LenP2D= 4657. 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 -2.855054046 -0.004326557 -0.194888615 2 13 2.787855888 0.004810593 0.370687464 3 17 0.000633775 0.014698158 -0.001803584 4 35 -0.005813686 -0.005239586 -0.001906754 5 17 -0.058236712 -0.008291066 -3.176585947 6 17 0.127690216 0.007815696 3.001174245 7 17 -0.001795732 -0.015845783 0.001616728 8 35 0.004720297 0.006378545 0.001706462 ------------------------------------------------------------------- Cartesian Forces: Max 3.176585947 RMS 1.211354017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 2.250622155 RMS 0.721798294 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= -8.39D-01 DEPred=-7.87D-01 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 3.02D-01 DXNew= 5.0454D-01 9.0714D-01 Trust test= 1.07D+00 RLast= 3.02D-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)= 0.12803759 RMS(Int)= 0.02107249 Iteration 2 RMS(Cart)= 0.02576115 RMS(Int)= 0.00248984 Iteration 3 RMS(Cart)= 0.00033432 RMS(Int)= 0.00246226 Iteration 4 RMS(Cart)= 0.00000037 RMS(Int)= 0.00246226 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.23097 -0.01266 -0.00404 0.00000 -0.00404 4.22692 R2 4.51763 -0.00126 0.00238 0.00000 0.00238 4.52001 R3 2.44957 2.01234 0.13433 0.00000 0.13517 2.58475 R4 2.41017 2.17900 0.14319 0.00000 0.14438 2.55455 R5 2.40302 2.25062 0.14738 0.00000 0.14620 2.54922 R6 2.51140 1.86880 0.11937 0.00000 0.11852 2.62993 R7 4.23033 -0.01426 -0.00531 0.00000 -0.00531 4.22502 R8 4.51699 -0.00281 0.00109 0.00000 0.00109 4.51808 A1 1.99219 -0.01985 -0.01473 0.00000 -0.02166 1.97053 A2 1.89990 0.07420 0.06234 0.00000 0.06161 1.96151 A3 1.87479 0.08288 0.06812 0.00000 0.06708 1.94187 A4 1.90403 0.07433 0.06225 0.00000 0.06168 1.96570 A5 1.87093 0.08464 0.06914 0.00000 0.06820 1.93913 A6 1.92130 -0.31552 -0.26054 0.00000 -0.25749 1.66380 A7 1.88951 -0.23559 -0.24186 0.00000 -0.24272 1.64679 A8 1.88711 0.06234 0.06257 0.00000 0.06239 1.94950 A9 1.88332 0.06402 0.06359 0.00000 0.06353 1.94685 A10 1.90232 0.05568 0.05780 0.00000 0.05797 1.96029 A11 1.90653 0.05599 0.05781 0.00000 0.05812 1.96465 A12 1.99249 -0.01835 -0.01413 0.00000 -0.02023 1.97226 A13 1.24646 0.23694 0.25052 0.00000 0.24892 1.49538 A14 1.22591 0.31417 0.25188 0.00000 0.25130 1.47721 D1 -2.05062 0.03744 0.02975 0.00000 0.03282 -2.01780 D2 2.04843 -0.03619 -0.02926 0.00000 -0.03239 2.01604 D3 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D4 2.06613 -0.03728 -0.02849 0.00000 -0.03225 2.03388 D5 -2.06887 0.03530 0.02722 0.00000 0.03109 -2.03778 D6 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D7 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D8 -2.05856 0.02838 0.02811 0.00000 0.03196 -2.02660 D9 2.06143 -0.02650 -0.02682 0.00000 -0.03078 2.03065 D10 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D11 2.04882 -0.02667 -0.02795 0.00000 -0.03123 2.01759 D12 -2.04657 0.02524 0.02742 0.00000 0.03076 -2.01581 Item Value Threshold Converged? Maximum Force 2.250622 0.000450 NO RMS Force 0.721798 0.000300 NO Maximum Displacement 0.372078 0.001800 NO RMS Displacement 0.150940 0.001200 NO Predicted change in Energy=-1.000463D+00 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.428806 -0.019201 -0.005626 2 13 0 2.276076 -0.024682 0.006543 3 17 0 -0.811655 -1.880512 -0.001309 4 35 0 -0.888421 1.977299 -0.001226 5 17 0 1.372816 -0.024623 -0.995405 6 17 0 1.316150 -0.019133 1.014181 7 17 0 3.514286 1.836916 0.003309 8 35 0 3.591098 -2.021416 0.003097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 1.847318 0.000000 3 Cl 2.236792 3.602533 0.000000 4 Br 2.391886 3.744600 3.858575 0.000000 5 Cl 1.367788 1.348991 3.033886 3.179509 0.000000 6 Cl 1.351809 1.391698 3.003915 3.142758 2.010392 7 Cl 3.600755 2.235782 5.703775 4.404946 3.008097 8 Br 3.742864 2.390866 4.405009 6.004651 3.147215 6 7 8 6 Cl 0.000000 7 Cl 3.049357 0.000000 8 Br 3.194811 3.859097 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.760409 -0.520126 -0.009023 2 13 0 0.764280 0.522811 0.004693 3 17 0 -0.726744 -2.756664 -0.006831 4 35 0 -2.977486 0.377462 -0.004564 5 17 0 0.020598 0.011639 -0.998012 6 17 0 -0.029915 -0.017891 1.011528 7 17 0 0.728597 2.758309 0.003582 8 35 0 2.979674 -0.376221 0.001186 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7905852 0.3282457 0.2480205 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 1076.9882317460 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= 710 LenP2D= 4604. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.13D-04 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= 0.998529 0.001139 -0.000629 0.054199 Ang= 6.22 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=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2349.71680910 A.U. after 15 cycles NFock= 15 Conv=0.65D-08 -V/T= 2.0024 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 710 LenP2D= 4604. 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 -2.063736571 -0.000756173 -0.114322597 2 13 2.005730417 0.001072381 0.198978426 3 17 0.009317971 0.018959569 -0.001129043 4 35 0.002864801 -0.010536541 -0.001202081 5 17 -0.043248203 -0.005642308 -2.301977795 6 17 0.102065844 0.005333252 2.217680110 7 17 -0.009730354 -0.019317613 0.000942076 8 35 -0.003263904 0.010887433 0.001030903 ------------------------------------------------------------------- Cartesian Forces: Max 2.301977795 RMS 0.879520445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 1.608624588 RMS 0.521139554 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 1.195 exceeds DXMaxT= 0.505 scaled by 0.844 Quartic linear search produced a step of 1.68815. Iteration 1 RMS(Cart)= 0.16981382 RMS(Int)= 0.07731140 Iteration 2 RMS(Cart)= 0.09991219 RMS(Int)= 0.01020203 Iteration 3 RMS(Cart)= 0.00494040 RMS(Int)= 0.00830257 Iteration 4 RMS(Cart)= 0.00006002 RMS(Int)= 0.00830248 Iteration 5 RMS(Cart)= 0.00000039 RMS(Int)= 0.00830248 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.22692 -0.02096 -0.00682 0.00000 -0.00682 4.22010 R2 4.52001 -0.01036 0.00401 0.00000 0.00401 4.52402 R3 2.58475 1.47684 0.22819 0.00000 0.22899 2.81374 R4 2.55455 1.59060 0.24374 0.00000 0.24604 2.80059 R5 2.54922 1.60862 0.24681 0.00000 0.24453 2.79375 R6 2.62993 1.38911 0.20009 0.00000 0.19927 2.82920 R7 4.22502 -0.02148 -0.00897 0.00000 -0.00897 4.21605 R8 4.51808 -0.01088 0.00184 0.00000 0.00184 4.51992 A1 1.97053 -0.00641 -0.03657 0.00000 -0.05796 1.91256 A2 1.96151 -0.00023 0.10401 0.00000 0.10253 2.06404 A3 1.94187 0.00308 0.11323 0.00000 0.11034 2.05221 A4 1.96570 0.00048 0.10412 0.00000 0.10304 2.06874 A5 1.93913 0.00423 0.11513 0.00000 0.11252 2.05165 A6 1.66380 0.00037 -0.43469 0.00000 -0.42382 1.23998 A7 1.64679 0.04056 -0.40975 0.00000 -0.40905 1.23774 A8 1.94950 -0.00642 0.10532 0.00000 0.10427 2.05377 A9 1.94685 -0.00533 0.10724 0.00000 0.10652 2.05337 A10 1.96029 -0.00897 0.09787 0.00000 0.09832 2.05862 A11 1.96465 -0.00820 0.09812 0.00000 0.09896 2.06361 A12 1.97226 -0.00525 -0.03414 0.00000 -0.05358 1.91868 A13 1.49538 -0.04532 0.42021 0.00000 0.41292 1.90830 A14 1.47721 0.00439 0.42422 0.00000 0.41995 1.89716 D1 -2.01780 -0.00357 0.05541 0.00000 0.06672 -1.95108 D2 2.01604 0.00510 -0.05467 0.00000 -0.06626 1.94978 D3 0.00002 0.00000 0.00001 0.00000 0.00000 0.00003 D4 2.03388 0.00084 -0.05445 0.00000 -0.06745 1.96643 D5 -2.03778 -0.00199 0.05249 0.00000 0.06586 -1.97192 D6 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00003 D7 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00003 D8 -2.02660 -0.00772 0.05396 0.00000 0.06749 -1.95911 D9 2.03065 0.00879 -0.05197 0.00000 -0.06585 1.96480 D10 0.00002 0.00001 0.00001 0.00000 0.00000 0.00003 D11 2.01759 0.01025 -0.05271 0.00000 -0.06480 1.95280 D12 -2.01581 -0.01186 0.05193 0.00000 0.06432 -1.95149 Item Value Threshold Converged? Maximum Force 1.608625 0.000450 NO RMS Force 0.521140 0.000300 NO Maximum Displacement 0.648511 0.001800 NO RMS Displacement 0.265490 0.001200 NO Predicted change in Energy=-4.396741D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.141648 -0.014312 -0.008865 2 13 0 2.562370 -0.029567 0.009897 3 17 0 -1.154832 -1.832605 -0.001720 4 35 0 -1.229017 1.948467 -0.001490 5 17 0 1.365126 -0.024138 -0.857407 6 17 0 1.335978 -0.019657 0.868568 7 17 0 3.851872 1.791065 0.007386 8 35 0 3.926013 -1.994605 0.007195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.420843 0.000000 3 Cl 2.233182 4.131425 0.000000 4 Br 2.394008 4.276373 3.781800 0.000000 5 Cl 1.488965 1.478391 3.217599 3.369472 0.000000 6 Cl 1.482006 1.497148 3.201299 3.348091 1.726227 7 Cl 4.126186 2.231036 6.180465 5.083334 3.197926 8 Br 4.271211 2.391841 5.083435 6.490164 3.344910 6 7 8 6 Cl 0.000000 7 Cl 3.217153 0.000000 8 Br 3.369075 3.786395 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 -1.095766 -0.508203 -0.010037 2 13 0 1.100128 0.510770 0.004974 3 17 0 -1.492583 -2.705826 -0.000589 4 35 0 -3.172803 0.682222 -0.000854 5 17 0 0.013838 0.004199 -0.860473 6 17 0 -0.012134 -0.002791 0.865544 7 17 0 1.489642 2.707535 0.000170 8 35 0 3.171784 -0.684690 0.000475 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7757533 0.2714509 0.2097832 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 1016.9031452742 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 706 LenP2D= 4504. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 1.80D-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= 0.997696 0.001016 -0.000724 0.067832 Ang= 7.78 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2350.52872482 A.U. after 15 cycles NFock= 15 Conv=0.61D-08 -V/T= 2.0044 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 706 LenP2D= 4504. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -1.408138767 0.002264975 -0.033041660 2 13 1.396531443 -0.002190146 0.050556417 3 17 0.020824529 0.022985218 -0.000541383 4 35 0.014428142 -0.015624397 -0.000550209 5 17 -0.013262274 -0.003814563 -1.636955785 6 17 0.024145519 0.003739557 1.619816846 7 17 -0.020429356 -0.022887637 0.000334332 8 35 -0.014099237 0.015526993 0.000381442 ------------------------------------------------------------------- Cartesian Forces: Max 1.636955785 RMS 0.620612163 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 1.054162575 RMS 0.372329794 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. Eigenvalues --- 0.08881 0.08882 0.13891 0.17078 0.17088 Eigenvalues --- 0.17944 0.17948 0.18103 0.18108 0.19550 Eigenvalues --- 0.21645 0.22113 0.22283 0.61019 1.86239 Eigenvalues --- 11.66358 14.76003 17.34316 RFO step: Lambda=-1.34306094D+00 EMin= 8.88096330D-02 Quartic linear search produced a step of 0.43925. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.704 Iteration 1 RMS(Cart)= 0.09524969 RMS(Int)= 0.03318108 Iteration 2 RMS(Cart)= 0.03575828 RMS(Int)= 0.00261182 Iteration 3 RMS(Cart)= 0.00004590 RMS(Int)= 0.00261133 Iteration 4 RMS(Cart)= 0.00000038 RMS(Int)= 0.00261133 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.22010 -0.03080 -0.00300 -0.01833 -0.02132 4.19878 R2 4.52402 -0.02108 0.00176 -0.01343 -0.01166 4.51236 R3 2.81374 1.01539 0.10058 0.19169 0.29267 3.10641 R4 2.80059 1.05053 0.10807 0.20289 0.31139 3.11198 R5 2.79375 1.05416 0.10741 0.20588 0.31285 3.10660 R6 2.82920 0.99778 0.08753 0.17438 0.26151 3.09071 R7 4.21605 -0.03048 -0.00394 -0.01822 -0.02216 4.19388 R8 4.51992 -0.02080 0.00081 -0.01326 -0.01245 4.50747 A1 1.91256 0.01851 -0.02546 -0.00112 -0.03293 1.87963 A2 2.06404 -0.06536 0.04504 -0.02837 0.01649 2.08053 A3 2.05221 -0.06724 0.04847 -0.02906 0.01880 2.07101 A4 2.06874 -0.06442 0.04526 -0.02788 0.01732 2.08606 A5 2.05165 -0.06742 0.04942 -0.02914 0.01977 2.07142 A6 1.23998 0.31187 -0.18616 0.15313 -0.02946 1.21052 A7 1.23774 0.31568 -0.17967 0.15666 -0.02252 1.21522 A8 2.05377 -0.06674 0.04580 -0.02910 0.01658 2.07034 A9 2.05337 -0.06697 0.04679 -0.02922 0.01755 2.07092 A10 2.05862 -0.06622 0.04319 -0.02921 0.01431 2.07292 A11 2.06361 -0.06532 0.04347 -0.02873 0.01518 2.07878 A12 1.91868 0.01817 -0.02354 -0.00117 -0.03071 1.88797 A13 1.90830 -0.32298 0.18137 -0.16127 0.01803 1.92633 A14 1.89716 -0.30457 0.18446 -0.14852 0.03395 1.93111 D1 -1.95108 -0.07081 0.02931 -0.03873 -0.00578 -1.95686 D2 1.94978 0.07228 -0.02911 0.03947 0.00664 1.95641 D3 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D4 1.96643 0.06776 -0.02963 0.03689 0.00315 1.96958 D5 -1.97192 -0.06823 0.02893 -0.03716 -0.00402 -1.97594 D6 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D7 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D8 -1.95911 -0.06930 0.02964 -0.03791 -0.00392 -1.96303 D9 1.96480 0.06975 -0.02892 0.03819 0.00482 1.96962 D10 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D11 1.95280 0.07092 -0.02846 0.03921 0.00680 1.95959 D12 -1.95149 -0.07244 0.02825 -0.03997 -0.00768 -1.95918 Item Value Threshold Converged? Maximum Force 1.054163 0.000450 NO RMS Force 0.372330 0.000300 NO Maximum Displacement 0.314438 0.001800 NO RMS Displacement 0.129883 0.001200 NO Predicted change in Energy=-8.513731D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.001800 -0.011322 -0.011917 2 13 0 2.700892 -0.032531 0.011325 3 17 0 -1.319475 -1.797632 0.000667 4 35 0 -1.395411 1.925011 0.001387 5 17 0 1.359345 -0.024282 -0.938798 6 17 0 1.350165 -0.019592 0.933468 7 17 0 4.012985 1.757365 0.013660 8 35 0 4.088855 -1.972370 0.013772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.699276 0.000000 3 Cl 2.221898 4.390791 0.000000 4 Br 2.387836 4.540018 3.723418 0.000000 5 Cl 1.643839 1.643944 3.347154 3.503194 0.000000 6 Cl 1.646788 1.635536 3.340438 3.491195 1.872295 7 Cl 4.383893 2.219307 6.408846 5.411007 3.335154 8 Br 4.533254 2.385251 5.411169 6.728069 3.486067 6 7 8 6 Cl 0.000000 7 Cl 3.330800 0.000000 8 Br 3.487063 3.730507 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 -1.253489 -0.494250 -0.012331 2 13 0 1.257299 0.496599 0.003484 3 17 0 -1.809882 -2.645286 0.004972 4 35 0 -3.273977 0.778200 0.003657 5 17 0 0.008017 0.000492 -0.942942 6 17 0 0.002112 0.004383 0.929339 7 17 0 1.803870 2.647547 0.001124 8 35 0 3.270562 -0.782539 0.003275 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7661879 0.2446604 0.1941798 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 960.0043034820 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 704 LenP2D= 4429. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 2.88D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999747 0.000517 -0.000375 0.022470 Ang= 2.58 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=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2351.41133196 A.U. after 14 cycles NFock= 14 Conv=0.34D-08 -V/T= 2.0065 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 704 LenP2D= 4429. 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 -0.742027761 -0.000027676 -0.000254511 2 13 0.757487449 -0.000124704 -0.003529558 3 17 0.022132980 0.020755264 -0.000399470 4 35 0.016155565 -0.014459627 -0.000392119 5 17 0.006630310 -0.002317315 -0.967986726 6 17 -0.023442902 0.002457518 0.972573153 7 17 -0.021396810 -0.020561167 -0.000041984 8 35 -0.015538830 0.014277706 0.000031214 ------------------------------------------------------------------- Cartesian Forces: Max 0.972573153 RMS 0.354178845 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.580926983 RMS 0.217394507 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 DE= -8.83D-01 DEPred=-8.51D-01 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 5.98D-01 DXNew= 8.4853D-01 1.7940D+00 Trust test= 1.04D+00 RLast= 5.98D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 1 0 Use linear search instead of GDIIS. Linear search step of 1.196 exceeds DXMaxT= 0.849 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.12217092 RMS(Int)= 0.13386907 Iteration 2 RMS(Cart)= 0.07524634 RMS(Int)= 0.06587472 Iteration 3 RMS(Cart)= 0.06684547 RMS(Int)= 0.00571491 Iteration 4 RMS(Cart)= 0.00533016 RMS(Int)= 0.00092550 Iteration 5 RMS(Cart)= 0.00000323 RMS(Int)= 0.00092550 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00092550 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.19878 -0.02985 -0.04265 0.00000 -0.04265 4.15613 R2 4.51236 -0.02118 -0.02333 0.00000 -0.02333 4.48903 R3 3.10641 0.56746 0.58534 0.00000 0.58669 3.69310 R4 3.11198 0.56033 0.62279 0.00000 0.62242 3.73440 R5 3.10660 0.56770 0.62570 0.00000 0.62604 3.73264 R6 3.09071 0.58093 0.52303 0.00000 0.52168 3.61239 R7 4.19388 -0.02923 -0.04433 0.00000 -0.04433 4.14956 R8 4.50747 -0.02065 -0.02491 0.00000 -0.02491 4.48256 A1 1.87963 0.02104 -0.06586 0.00000 -0.06606 1.81357 A2 2.08053 -0.05631 0.03298 0.00000 0.03315 2.11368 A3 2.07101 -0.05781 0.03760 0.00000 0.03752 2.10853 A4 2.08606 -0.05568 0.03464 0.00000 0.03482 2.12088 A5 2.07142 -0.05809 0.03955 0.00000 0.03947 2.11089 A6 1.21052 0.25527 -0.05892 0.00000 -0.05631 1.15421 A7 1.21522 0.25104 -0.04504 0.00000 -0.04672 1.16851 A8 2.07034 -0.05584 0.03315 0.00000 0.03382 2.10416 A9 2.07092 -0.05618 0.03510 0.00000 0.03579 2.10671 A10 2.07292 -0.05532 0.02861 0.00000 0.02947 2.10239 A11 2.07878 -0.05476 0.03036 0.00000 0.03122 2.11001 A12 1.88797 0.01994 -0.06142 0.00000 -0.06166 1.82631 A13 1.92633 -0.25066 0.03606 0.00000 0.03769 1.96402 A14 1.93111 -0.25565 0.06790 0.00000 0.06534 1.99645 D1 -1.95686 -0.05802 -0.01155 0.00000 -0.01146 -1.96832 D2 1.95641 0.05928 0.01328 0.00000 0.01318 1.96959 D3 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D4 1.96958 0.05625 0.00630 0.00000 0.00603 1.97561 D5 -1.97594 -0.05668 -0.00804 0.00000 -0.00775 -1.98369 D6 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D7 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D8 -1.96303 -0.05575 -0.00784 0.00000 -0.00682 -1.96985 D9 1.96962 0.05618 0.00964 0.00000 0.00862 1.97824 D10 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D11 1.95959 0.05606 0.01359 0.00000 0.01272 1.97231 D12 -1.95918 -0.05733 -0.01537 0.00000 -0.01448 -1.97366 Item Value Threshold Converged? Maximum Force 0.580927 0.000450 NO RMS Force 0.217395 0.000300 NO Maximum Displacement 0.638270 0.001800 NO RMS Displacement 0.262337 0.001200 NO Predicted change in Energy=-2.014360D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.283783 -0.004316 -0.016050 2 13 0 2.983771 -0.039461 0.013978 3 17 0 -1.652275 -1.725893 0.005207 4 35 0 -1.733168 1.877626 0.006933 5 17 0 1.347411 -0.024460 -1.092201 6 17 0 1.378748 -0.019632 1.052103 7 17 0 4.338858 1.688353 0.026400 8 35 0 4.419594 -1.927570 0.027195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.267881 0.000000 3 Cl 2.199329 4.933259 0.000000 4 Br 2.375490 5.091640 3.604427 0.000000 5 Cl 1.954303 1.975229 3.619018 3.783649 0.000000 6 Cl 1.976157 1.911595 3.632412 3.791569 2.144538 7 Cl 4.922981 2.195850 6.895737 6.075007 3.624052 8 Br 5.081588 2.372070 6.075257 7.234392 3.783277 6 7 8 6 Cl 0.000000 7 Cl 3.568127 0.000000 8 Br 3.733284 3.616824 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 -1.563657 -0.468718 -0.014434 2 13 0 1.566178 0.470952 -0.000133 3 17 0 -2.357213 -2.519665 0.016115 4 35 0 -3.507654 0.896234 0.012616 5 17 0 -0.004964 -0.005300 -1.098418 6 17 0 0.032404 0.014917 1.045699 7 17 0 2.345219 2.523960 0.003050 8 35 0 3.499215 -0.903820 0.009092 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7610997 0.1991573 0.1662063 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 869.0461512549 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= 690 LenP2D= 4256. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.82D-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= 0.999557 0.000934 -0.000675 0.029738 Ang= 3.41 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.12902605 A.U. after 13 cycles NFock= 13 Conv=0.76D-08 -V/T= 2.0087 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 690 LenP2D= 4256. 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 -0.180744661 -0.002213945 0.006341457 2 13 0.199802479 0.001964237 -0.017785684 3 17 0.023978788 0.015143647 -0.000191814 4 35 0.018952504 -0.010950457 -0.000174573 5 17 0.005687049 -0.000884503 -0.360167067 6 17 -0.027047199 0.001088927 0.373037240 7 17 -0.022714919 -0.014905852 -0.000585349 8 35 -0.017914041 0.010757945 -0.000474210 ------------------------------------------------------------------- Cartesian Forces: Max 0.373037240 RMS 0.119905654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.183111115 RMS 0.086114766 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 1 0 0 1 0 Use linear search instead of GDIIS. Linear search step of 2.391 exceeds DXMaxT= 0.849 scaled by 0.710 Quartic linear search produced a step of 1.41945. Iteration 1 RMS(Cart)= 0.14879631 RMS(Int)= 0.21849676 Iteration 2 RMS(Cart)= 0.07590900 RMS(Int)= 0.15021273 Iteration 3 RMS(Cart)= 0.07612847 RMS(Int)= 0.08252316 Iteration 4 RMS(Cart)= 0.07230623 RMS(Int)= 0.02056034 Iteration 5 RMS(Cart)= 0.01984419 RMS(Int)= 0.00147993 Iteration 6 RMS(Cart)= 0.00002856 RMS(Int)= 0.00147981 Iteration 7 RMS(Cart)= 0.00000004 RMS(Int)= 0.00147981 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.15613 -0.02678 -0.06054 0.00000 -0.06054 4.09559 R2 4.48903 -0.02024 -0.03312 0.00000 -0.03312 4.45591 R3 3.69310 0.16218 0.83278 0.00000 0.83445 4.52754 R4 3.73440 0.14897 0.88349 0.00000 0.88292 4.61731 R5 3.73264 0.15623 0.88863 0.00000 0.88913 4.62178 R6 3.61239 0.18311 0.74049 0.00000 0.73883 4.35122 R7 4.14956 -0.02575 -0.06292 0.00000 -0.06292 4.08663 R8 4.48256 -0.01941 -0.03536 0.00000 -0.03536 4.44721 A1 1.81357 0.02655 -0.09377 0.00000 -0.09423 1.71934 A2 2.11368 -0.04339 0.04705 0.00000 0.04764 2.16133 A3 2.10853 -0.04447 0.05326 0.00000 0.05331 2.16183 A4 2.12088 -0.04309 0.04943 0.00000 0.05004 2.17092 A5 2.11089 -0.04478 0.05603 0.00000 0.05608 2.16698 A6 1.15421 0.17165 -0.07993 0.00000 -0.07574 1.07847 A7 1.16851 0.16896 -0.06631 0.00000 -0.06835 1.10016 A8 2.10416 -0.04287 0.04800 0.00000 0.04917 2.15333 A9 2.10671 -0.04328 0.05080 0.00000 0.05200 2.15871 A10 2.10239 -0.04230 0.04183 0.00000 0.04348 2.14587 A11 2.11001 -0.04209 0.04432 0.00000 0.04599 2.15600 A12 1.82631 0.02482 -0.08752 0.00000 -0.08806 1.73825 A13 1.96402 -0.16378 0.05350 0.00000 0.05553 2.01955 A14 1.99645 -0.17683 0.09274 0.00000 0.08856 2.08501 D1 -1.96832 -0.03737 -0.01627 0.00000 -0.01580 -1.98412 D2 1.96959 0.03831 0.01870 0.00000 0.01823 1.98782 D3 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00004 D4 1.97561 0.03741 0.00856 0.00000 0.00774 1.98334 D5 -1.98369 -0.03782 -0.01100 0.00000 -0.01016 -1.99385 D6 -0.00003 0.00001 -0.00001 0.00000 -0.00001 -0.00004 D7 -0.00003 0.00001 -0.00001 0.00000 -0.00001 -0.00004 D8 -1.96985 -0.03712 -0.00969 0.00000 -0.00770 -1.97755 D9 1.97824 0.03751 0.01224 0.00000 0.01024 1.98848 D10 0.00003 -0.00001 0.00001 0.00000 0.00001 0.00004 D11 1.97231 0.03585 0.01806 0.00000 0.01638 1.98869 D12 -1.97366 -0.03677 -0.02056 0.00000 -0.01887 -1.99252 Item Value Threshold Converged? Maximum Force 0.183111 0.000450 NO RMS Force 0.086115 0.000300 NO Maximum Displacement 0.924961 0.001800 NO RMS Displacement 0.377679 0.001200 NO Predicted change in Energy=-4.697702D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.701391 0.007611 -0.018750 2 13 0 3.397565 -0.051231 0.017569 3 17 0 -2.131501 -1.620589 0.011448 4 35 0 -2.222637 1.808916 0.014648 5 17 0 1.330011 -0.024479 -1.288626 6 17 0 1.419036 -0.020031 1.194970 7 17 0 4.808656 1.587274 0.045155 8 35 0 4.899417 -1.862824 0.047150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 4.099539 0.000000 3 Cl 2.167294 5.747477 0.000000 4 Br 2.357966 5.920035 3.430717 0.000000 5 Cl 2.395873 2.445739 4.027385 4.204898 0.000000 6 Cl 2.443377 2.302568 4.070482 4.242639 2.485195 7 Cl 5.732368 2.162554 7.645738 7.034852 4.059272 8 Br 5.905246 2.353361 7.035181 8.012889 4.231368 6 7 8 6 Cl 0.000000 7 Cl 3.923650 0.000000 8 Br 4.102003 3.451293 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 -2.001472 -0.439808 -0.013506 2 13 0 2.002015 0.442380 -0.006199 3 17 0 -3.020150 -2.352241 0.031864 4 35 0 -3.894814 0.965098 0.025208 5 17 0 -0.024736 -0.011397 -1.297713 6 17 0 0.076372 0.024792 1.185161 7 17 0 3.000179 2.360752 0.006317 8 35 0 3.879231 -0.976694 0.018234 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7717938 0.1511277 0.1336058 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 774.5873686686 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= 680 LenP2D= 4043. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 1.86D-02 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= 0.999747 0.001181 -0.000759 0.022470 Ang= 2.58 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=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.29802548 A.U. after 13 cycles NFock= 13 Conv=0.75D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 680 LenP2D= 4043. 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 -0.000968948 -0.001411624 -0.003762355 2 13 0.004914620 0.001184506 -0.001800762 3 17 0.024564626 0.004249610 0.000056314 4 35 0.021190746 -0.003168536 0.000066602 5 17 -0.006283112 -0.000148447 -0.101263665 6 17 -0.000827483 0.000232023 0.108850439 7 17 -0.022798198 -0.004263252 -0.001129990 8 35 -0.019792252 0.003325722 -0.001016583 ------------------------------------------------------------------- Cartesian Forces: Max 0.108850439 RMS 0.031762454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.105440114 RMS 0.040888442 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 ITU= 0 0 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08882 0.08886 0.13892 0.14831 0.17088 Eigenvalues --- 0.17198 0.17264 0.17279 0.17296 0.17309 Eigenvalues --- 0.19706 0.22001 0.22146 0.22407 0.68938 Eigenvalues --- 13.75142 16.45708 17.34324 RFO step: Lambda=-9.20889485D-02 EMin= 8.88202412D-02 Quartic linear search produced a step of -0.06901. Iteration 1 RMS(Cart)= 0.18342590 RMS(Int)= 0.00547779 Iteration 2 RMS(Cart)= 0.00502783 RMS(Int)= 0.00162155 Iteration 3 RMS(Cart)= 0.00000949 RMS(Int)= 0.00162154 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00162154 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.09559 -0.01940 0.00418 -0.06360 -0.05942 4.03617 R2 4.45591 -0.01610 0.00229 -0.07670 -0.07441 4.38150 R3 4.52754 0.00524 -0.05758 -0.04614 -0.10398 4.42357 R4 4.61731 0.00830 -0.06093 -0.04867 -0.10939 4.50792 R5 4.62178 0.01277 -0.06136 -0.04693 -0.10849 4.51328 R6 4.35122 0.01196 -0.05099 -0.04028 -0.09102 4.26021 R7 4.08663 -0.01812 0.00434 -0.05920 -0.05486 4.03177 R8 4.44721 -0.01521 0.00244 -0.07243 -0.06999 4.37721 A1 1.71934 0.03591 0.00650 0.08865 0.09277 1.81211 A2 2.16133 -0.03391 -0.00329 -0.06350 -0.06544 2.09588 A3 2.16183 -0.03495 -0.00368 -0.06680 -0.06954 2.09230 A4 2.17092 -0.03372 -0.00345 -0.06254 -0.06469 2.10624 A5 2.16698 -0.03516 -0.00387 -0.06620 -0.06916 2.09782 A6 1.07847 0.10057 0.00523 0.14817 0.15515 1.23363 A7 1.10016 0.10181 0.00472 0.15154 0.15811 1.25827 A8 2.15333 -0.03396 -0.00339 -0.06522 -0.06785 2.08548 A9 2.15871 -0.03430 -0.00359 -0.06490 -0.06774 2.09097 A10 2.14587 -0.03320 -0.00300 -0.06151 -0.06317 2.08270 A11 2.15600 -0.03309 -0.00317 -0.06073 -0.06261 2.09339 A12 1.73825 0.03353 0.00608 0.08333 0.08696 1.82521 A13 2.01955 -0.09693 -0.00383 -0.14383 -0.15020 1.86935 A14 2.08501 -0.10544 -0.00611 -0.15588 -0.16307 1.92194 D1 -1.98412 -0.01655 0.00109 -0.00939 -0.00583 -1.98995 D2 1.98782 0.01718 -0.00126 0.01103 0.00735 1.99518 D3 0.00004 -0.00001 0.00000 -0.00002 -0.00002 0.00002 D4 1.98334 0.01825 -0.00053 0.01458 0.01123 1.99457 D5 -1.99385 -0.01863 0.00070 -0.01557 -0.01212 -2.00597 D6 -0.00004 0.00001 0.00000 0.00002 0.00002 -0.00002 D7 -0.00004 0.00001 0.00000 0.00002 0.00002 -0.00002 D8 -1.97755 -0.01914 0.00053 -0.01759 -0.01426 -1.99180 D9 1.98848 0.01951 -0.00071 0.01854 0.01509 2.00357 D10 0.00004 -0.00001 0.00000 -0.00002 -0.00002 0.00002 D11 1.98869 0.01663 -0.00113 0.01008 0.00660 1.99529 D12 -1.99252 -0.01722 0.00130 -0.01163 -0.00803 -2.00055 Item Value Threshold Converged? Maximum Force 0.105440 0.000450 NO RMS Force 0.040888 0.000300 NO Maximum Displacement 0.475244 0.001800 NO RMS Displacement 0.184819 0.001200 NO Predicted change in Energy=-5.149952D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.555227 0.002726 -0.019998 2 13 0 3.248507 -0.046348 0.021914 3 17 0 -1.885145 -1.668277 0.010336 4 35 0 -1.971148 1.838468 0.012800 5 17 0 1.332565 -0.024975 -1.403853 6 17 0 1.411987 -0.019448 1.329129 7 17 0 4.565965 1.631754 0.035963 8 35 0 4.651653 -1.889251 0.037272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.804281 0.000000 3 Cl 2.135849 5.383787 0.000000 4 Br 2.318590 5.549542 3.507801 0.000000 5 Cl 2.340851 2.388326 3.879953 4.048932 0.000000 6 Cl 2.385491 2.254405 3.915217 4.078011 2.734142 7 Cl 5.374335 2.133523 7.246218 6.540422 3.908030 8 Br 5.540258 2.316322 6.540588 7.599868 4.070468 6 7 8 6 Cl 0.000000 7 Cl 3.787654 0.000000 8 Br 3.957335 3.522047 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 -1.845683 -0.465503 -0.014788 2 13 0 1.842646 0.466453 0.000933 3 17 0 -2.700378 -2.422354 0.030808 4 35 0 -3.686271 0.944037 0.021184 5 17 0 -0.022406 -0.013622 -1.411587 6 17 0 0.068676 0.026592 1.320741 7 17 0 2.683730 2.427192 -0.000220 8 35 0 3.673011 -0.953039 0.013230 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7274652 0.1707697 0.1489650 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 791.2173012225 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= 687 LenP2D= 4084. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 1.30D-02 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= 0.999965 0.000172 0.000022 -0.008422 Ang= 0.97 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.36571611 A.U. after 11 cycles NFock= 11 Conv=0.72D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 687 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 0.000493492 -0.001335857 -0.002201675 2 13 0.005727833 0.001152918 -0.005639316 3 17 0.016711286 0.002315009 0.000141360 4 35 0.014087081 -0.001078871 0.000126034 5 17 -0.001510002 -0.000082483 -0.046098316 6 17 -0.007333518 0.000177600 0.055190560 7 17 -0.015276841 -0.002070416 -0.000808125 8 35 -0.012899330 0.000922100 -0.000710523 ------------------------------------------------------------------- Cartesian Forces: Max 0.055190560 RMS 0.016060183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.055289383 RMS 0.021582736 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= -6.77D-02 DEPred=-5.15D-02 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 4.59D-01 DXNew= 1.4270D+00 1.3757D+00 Trust test= 1.31D+00 RLast= 4.59D-01 DXMaxT set to 1.38D+00 ITU= 1 0 0 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08879 0.08909 0.11556 0.13898 0.16827 Eigenvalues --- 0.17088 0.18135 0.18147 0.18156 0.18167 Eigenvalues --- 0.19210 0.20530 0.21884 0.22025 0.51292 Eigenvalues --- 14.51388 16.13652 17.34387 RFO step: Lambda=-2.24782694D-02 EMin= 8.87926879D-02 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.35186498 RMS(Int)= 0.06020536 Iteration 2 RMS(Cart)= 0.11149095 RMS(Int)= 0.01080399 Iteration 3 RMS(Cart)= 0.00217006 RMS(Int)= 0.01066715 Iteration 4 RMS(Cart)= 0.00002532 RMS(Int)= 0.01066714 Iteration 5 RMS(Cart)= 0.00000021 RMS(Int)= 0.01066714 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.03617 -0.01221 -0.11884 -0.04008 -0.15893 3.87724 R2 4.38150 -0.00946 -0.14882 -0.07845 -0.22727 4.15423 R3 4.42357 0.00055 -0.20795 -0.10482 -0.31348 4.11009 R4 4.50792 0.00112 -0.21878 -0.11124 -0.32910 4.17882 R5 4.51328 0.00254 -0.21699 -0.11245 -0.33033 4.18295 R6 4.26021 0.01121 -0.18203 -0.09132 -0.27264 3.98756 R7 4.03177 -0.01106 -0.10972 -0.03152 -0.14124 3.89053 R8 4.37721 -0.00856 -0.13999 -0.06346 -0.20345 4.17377 A1 1.81211 0.02412 0.18555 0.10070 0.27478 2.08690 A2 2.09588 -0.01928 -0.13089 -0.03197 -0.14992 1.94597 A3 2.09230 -0.02051 -0.13908 -0.04035 -0.16968 1.92262 A4 2.10624 -0.01907 -0.12937 -0.03045 -0.14746 1.95878 A5 2.09782 -0.02042 -0.13831 -0.03766 -0.16653 1.93129 A6 1.23363 0.05257 0.31031 -0.01131 0.30947 1.54310 A7 1.25827 0.05214 0.31623 -0.01292 0.31271 1.57098 A8 2.08548 -0.01976 -0.13569 -0.03957 -0.16647 1.91901 A9 2.09097 -0.01977 -0.13548 -0.03737 -0.16436 1.92661 A10 2.08270 -0.01836 -0.12634 -0.02691 -0.13994 1.94276 A11 2.09339 -0.01822 -0.12522 -0.02578 -0.13823 1.95516 A12 1.82521 0.02237 0.17392 0.09534 0.25709 2.08230 A13 1.86935 -0.04943 -0.30040 0.01343 -0.30018 1.56917 A14 1.92194 -0.05529 -0.32614 0.01080 -0.32201 1.59993 D1 -1.98995 -0.00373 -0.01166 0.04822 0.05120 -1.93875 D2 1.99518 0.00424 0.01471 -0.04611 -0.04562 1.94956 D3 0.00002 -0.00001 -0.00003 -0.00008 -0.00014 -0.00012 D4 1.99457 0.00504 0.02245 -0.03729 -0.03351 1.96106 D5 -2.00597 -0.00536 -0.02424 0.03654 0.03029 -1.97567 D6 -0.00002 0.00001 0.00004 0.00009 0.00014 0.00012 D7 -0.00002 0.00001 0.00004 0.00009 0.00014 0.00012 D8 -1.99180 -0.00557 -0.02851 0.03326 0.02406 -1.96775 D9 2.00357 0.00587 0.03018 -0.03252 -0.02104 1.98254 D10 0.00002 -0.00001 -0.00004 -0.00009 -0.00014 -0.00012 D11 1.99529 0.00362 0.01319 -0.04902 -0.04953 1.94575 D12 -2.00055 -0.00410 -0.01606 0.04709 0.04433 -1.95622 Item Value Threshold Converged? Maximum Force 0.055289 0.000450 NO RMS Force 0.021583 0.000300 NO Maximum Displacement 1.249714 0.001800 NO RMS Displacement 0.458352 0.001200 NO Predicted change in Energy=-1.756976D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.207866 -0.006194 -0.026413 2 13 0 2.892077 -0.036640 0.036273 3 17 0 -1.243016 -1.777233 0.013050 4 35 0 -1.309828 1.895576 0.013259 5 17 0 1.346177 -0.025121 -1.547945 6 17 0 1.382237 -0.018520 1.510281 7 17 0 3.935736 1.737839 0.012322 8 35 0 4.003639 -1.945060 0.012738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.100727 0.000000 3 Cl 2.051748 4.486558 0.000000 4 Br 2.198323 4.624932 3.673417 0.000000 5 Cl 2.174964 2.213524 3.494356 3.630536 0.000000 6 Cl 2.211337 2.110128 3.496674 3.626576 3.058445 7 Cl 4.495842 2.058780 6.259010 5.247935 3.499754 8 Br 4.636541 2.208663 5.249339 6.556174 3.630978 6 7 8 6 Cl 0.000000 7 Cl 3.442243 0.000000 8 Br 3.581332 3.683525 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 -1.450593 -0.567588 -0.025323 2 13 0 1.435799 0.564092 0.025125 3 17 0 -1.747954 -2.597065 0.024378 4 35 0 -3.183880 0.784052 0.012167 5 17 0 -0.005963 -0.010947 -1.552956 6 17 0 0.032351 0.023016 1.505061 7 17 0 1.739802 2.600015 -0.009111 8 35 0 3.180517 -0.790049 0.003755 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6737861 0.2420471 0.2012850 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 856.0323533012 Hartrees. Warning! Br atom 4 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4309. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 4.49D-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= 0.999102 -0.000728 0.000700 -0.042364 Ang= -4.86 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.39936990 A.U. after 13 cycles NFock= 13 Conv=0.42D-08 -V/T= 2.0093 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4309. 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 -0.008838846 -0.005859697 0.001262756 2 13 0.022360071 0.005010559 -0.014749850 3 17 -0.008227210 -0.015426520 0.000357574 4 35 -0.012348967 0.021979576 0.000384040 5 17 0.003143569 -0.000028634 -0.035448524 6 17 -0.015276281 0.000141701 0.048944112 7 17 0.007768129 0.013798899 -0.000395593 8 35 0.011419535 -0.019615883 -0.000354514 ------------------------------------------------------------------- Cartesian Forces: Max 0.048944112 RMS 0.016406105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042098347 RMS 0.012298383 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 8 9 DE= -3.37D-02 DEPred=-1.76D-02 R= 1.92D+00 TightC=F SS= 1.41D+00 RLast= 1.12D+00 DXNew= 2.3137D+00 3.3723D+00 Trust test= 1.92D+00 RLast= 1.12D+00 DXMaxT set to 2.31D+00 ITU= 1 1 0 0 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08643 0.08882 0.11162 0.13903 0.17088 Eigenvalues --- 0.17126 0.18322 0.19691 0.19756 0.19779 Eigenvalues --- 0.19861 0.20225 0.21317 0.21567 0.45264 Eigenvalues --- 15.15441 15.49153 17.34468 RFO step: Lambda=-1.41421562D-02 EMin= 8.64293432D-02 Quartic linear search produced a step of -0.26419. Iteration 1 RMS(Cart)= 0.09726287 RMS(Int)= 0.00201815 Iteration 2 RMS(Cart)= 0.00110189 RMS(Int)= 0.00195393 Iteration 3 RMS(Cart)= 0.00000153 RMS(Int)= 0.00195393 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00195393 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.87724 0.01747 0.04199 0.03292 0.07491 3.95215 R2 4.15423 0.02521 0.06004 0.13456 0.19460 4.34883 R3 4.11009 0.02548 0.08282 0.05251 0.13543 4.24552 R4 4.17882 0.02166 0.08694 0.05585 0.14268 4.32150 R5 4.18295 0.02053 0.08727 0.05656 0.14394 4.32689 R6 3.98756 0.04210 0.07203 0.04800 0.11992 4.10749 R7 3.89053 0.01583 0.03731 0.03005 0.06736 3.95789 R8 4.17377 0.02270 0.05375 0.12157 0.17532 4.34909 A1 2.08690 0.00109 -0.07259 0.05710 -0.01408 2.07282 A2 1.94597 -0.00168 0.03961 -0.02689 0.00998 1.95594 A3 1.92262 -0.00184 0.04483 -0.03137 0.01138 1.93400 A4 1.95878 -0.00146 0.03896 -0.02520 0.01119 1.96997 A5 1.93129 -0.00138 0.04400 -0.02856 0.01345 1.94474 A6 1.54310 0.00654 -0.08176 0.04775 -0.03600 1.50710 A7 1.57098 0.00289 -0.08261 0.04967 -0.03478 1.53620 A8 1.91901 -0.00113 0.04398 -0.03122 0.01094 1.92995 A9 1.92661 -0.00071 0.04342 -0.02883 0.01286 1.93947 A10 1.94276 -0.00051 0.03697 -0.02344 0.01075 1.95350 A11 1.95516 -0.00032 0.03652 -0.02201 0.01188 1.96704 A12 2.08230 0.00033 -0.06792 0.05133 -0.01504 2.06726 A13 1.56917 -0.00241 0.07930 -0.04837 0.03330 1.60247 A14 1.59993 -0.00703 0.08507 -0.04905 0.03748 1.63741 D1 -1.93875 -0.00051 -0.01353 0.01752 0.00141 -1.93734 D2 1.94956 0.00110 0.01205 -0.01401 0.00050 1.95006 D3 -0.00012 -0.00001 0.00004 -0.00005 -0.00001 -0.00013 D4 1.96106 0.00051 0.00885 -0.01416 -0.00197 1.95910 D5 -1.97567 -0.00083 -0.00800 0.01193 0.00077 -1.97490 D6 0.00012 0.00001 -0.00004 0.00006 0.00001 0.00014 D7 0.00012 0.00001 -0.00004 0.00006 0.00001 0.00014 D8 -1.96775 -0.00041 -0.00636 0.01045 0.00065 -1.96709 D9 1.98254 0.00072 0.00556 -0.00823 0.00060 1.98314 D10 -0.00012 -0.00001 0.00004 -0.00006 -0.00001 -0.00013 D11 1.94575 -0.00010 0.01309 -0.01668 -0.00125 1.94450 D12 -1.95622 -0.00045 -0.01171 0.01333 -0.00062 -1.95684 Item Value Threshold Converged? Maximum Force 0.042098 0.000450 NO RMS Force 0.012298 0.000300 NO Maximum Displacement 0.284576 0.001800 NO RMS Displacement 0.098015 0.001200 NO Predicted change in Energy=-1.337468D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.286538 -0.009535 -0.027433 2 13 0 2.970901 -0.034657 0.038461 3 17 0 -1.348665 -1.810690 0.012937 4 35 0 -1.460419 1.969432 0.013503 5 17 0 1.344097 -0.025690 -1.572789 6 17 0 1.388922 -0.019298 1.528963 7 17 0 4.040552 1.765871 0.014632 8 35 0 4.150306 -2.010786 0.015290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.258202 0.000000 3 Cl 2.091388 4.670502 0.000000 4 Br 2.301300 4.863495 3.781774 0.000000 5 Cl 2.246633 2.289693 3.598850 3.789742 0.000000 6 Cl 2.286838 2.173589 3.605801 3.790832 3.102082 7 Cl 4.677344 2.094427 6.468033 5.504737 3.605616 8 Br 4.867485 2.301439 5.502611 6.879126 3.786478 6 7 8 6 Cl 0.000000 7 Cl 3.537114 0.000000 8 Br 3.725919 3.778252 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 -1.524263 -0.593966 -0.025163 2 13 0 1.511591 0.587937 0.025593 3 17 0 -1.844663 -2.660008 0.026981 4 35 0 -3.346790 0.810619 0.013780 5 17 0 -0.007876 -0.013918 -1.578055 6 17 0 0.040542 0.024858 1.523407 7 17 0 1.839263 2.656266 -0.010044 8 35 0 3.338253 -0.811876 0.004378 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6443597 0.2202721 0.1843091 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 829.2004692737 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4225. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.80D-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 0.000313 -0.000203 0.000771 Ang= 0.10 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41200960 A.U. after 11 cycles NFock= 11 Conv=0.61D-08 -V/T= 2.0096 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4225. 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 -0.008595559 0.005729888 0.000350590 2 13 0.018280852 -0.005079379 -0.011934806 3 17 0.000775490 -0.001028704 0.000157097 4 35 0.004452466 -0.004985301 -0.000053343 5 17 0.001523591 0.000051884 -0.014370514 6 17 -0.012184937 0.000031410 0.026212146 7 17 -0.000474470 0.001004430 -0.000265130 8 35 -0.003777433 0.004275771 -0.000096040 ------------------------------------------------------------------- Cartesian Forces: Max 0.026212146 RMS 0.008499713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022001438 RMS 0.005475097 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 9 10 DE= -1.26D-02 DEPred=-1.34D-02 R= 9.45D-01 TightC=F SS= 1.41D+00 RLast= 3.99D-01 DXNew= 3.8911D+00 1.1966D+00 Trust test= 9.45D-01 RLast= 3.99D-01 DXMaxT set to 2.31D+00 ITU= 1 1 1 0 0 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08361 0.08882 0.13670 0.13903 0.16659 Eigenvalues --- 0.17088 0.18378 0.18815 0.19552 0.19581 Eigenvalues --- 0.19669 0.19710 0.21442 0.21631 0.42404 Eigenvalues --- 15.36563 15.49749 17.33476 RFO step: Lambda=-3.23786673D-03 EMin= 8.36071192D-02 Quartic linear search produced a step of 0.08267. Iteration 1 RMS(Cart)= 0.01809955 RMS(Int)= 0.00009294 Iteration 2 RMS(Cart)= 0.00012750 RMS(Int)= 0.00001423 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001423 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95215 0.00049 0.00619 0.00498 0.01118 3.96333 R2 4.34883 -0.00656 0.01609 -0.05988 -0.04379 4.30503 R3 4.24552 0.00762 0.01120 0.04963 0.06083 4.30635 R4 4.32150 0.00590 0.01179 0.05260 0.06440 4.38590 R5 4.32689 0.00503 0.01190 0.05303 0.06493 4.39182 R6 4.10749 0.02200 0.00991 0.04513 0.05504 4.16253 R7 3.95789 0.00062 0.00557 0.00562 0.01119 3.96908 R8 4.34909 -0.00560 0.01449 -0.05011 -0.03562 4.31347 A1 2.07282 0.00264 -0.00116 0.01996 0.01879 2.09160 A2 1.95594 -0.00224 0.00082 -0.00655 -0.00571 1.95023 A3 1.93400 -0.00281 0.00094 -0.00977 -0.00882 1.92518 A4 1.96997 -0.00268 0.00092 -0.00848 -0.00754 1.96242 A5 1.94474 -0.00306 0.00111 -0.01044 -0.00931 1.93542 A6 1.50710 0.00958 -0.00298 0.01081 0.00786 1.51496 A7 1.53620 0.00683 -0.00288 0.01169 0.00882 1.54502 A8 1.92995 -0.00224 0.00090 -0.00982 -0.00890 1.92105 A9 1.93947 -0.00246 0.00106 -0.01052 -0.00944 1.93003 A10 1.95350 -0.00143 0.00089 -0.00468 -0.00377 1.94974 A11 1.96704 -0.00190 0.00098 -0.00686 -0.00585 1.96119 A12 2.06726 0.00209 -0.00124 0.01706 0.01580 2.08306 A13 1.60247 -0.00617 0.00275 -0.01144 -0.00869 1.59378 A14 1.63741 -0.01024 0.00310 -0.01106 -0.00799 1.62942 D1 -1.93734 -0.00070 0.00012 0.00669 0.00682 -1.93053 D2 1.95006 0.00050 0.00004 -0.00761 -0.00758 1.94248 D3 -0.00013 -0.00001 0.00000 -0.00003 -0.00003 -0.00016 D4 1.95910 0.00105 -0.00016 -0.00369 -0.00387 1.95522 D5 -1.97490 -0.00062 0.00006 0.00589 0.00597 -1.96893 D6 0.00014 0.00001 0.00000 0.00003 0.00003 0.00017 D7 0.00014 0.00001 0.00000 0.00003 0.00003 0.00017 D8 -1.96709 -0.00087 0.00005 0.00165 0.00173 -1.96536 D9 1.98314 0.00041 0.00005 -0.00400 -0.00398 1.97916 D10 -0.00013 -0.00001 0.00000 -0.00003 -0.00003 -0.00016 D11 1.94450 0.00025 -0.00010 -0.00635 -0.00646 1.93803 D12 -1.95684 -0.00006 -0.00005 0.00725 0.00722 -1.94962 Item Value Threshold Converged? Maximum Force 0.022001 0.000450 NO RMS Force 0.005475 0.000300 NO Maximum Displacement 0.055527 0.001800 NO RMS Displacement 0.018099 0.001200 NO Predicted change in Energy=-1.690423D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.304650 -0.007651 -0.029390 2 13 0 2.986519 -0.035554 0.042299 3 17 0 -1.355606 -1.822120 0.013912 4 35 0 -1.444933 1.964087 0.013683 5 17 0 1.344320 -0.024640 -1.602173 6 17 0 1.388387 -0.019472 1.558104 7 17 0 4.047873 1.776661 0.012967 8 35 0 4.137245 -2.006662 0.014162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.292068 0.000000 3 Cl 2.097303 4.695388 0.000000 4 Br 2.278125 4.861805 3.787260 0.000000 5 Cl 2.278823 2.324053 3.623846 3.787606 0.000000 6 Cl 2.320916 2.202714 3.628163 3.787802 3.160588 7 Cl 4.704255 2.100346 6.492211 5.496003 3.628024 8 Br 4.871177 2.282592 5.495949 6.850369 3.787001 6 7 8 6 Cl 0.000000 7 Cl 3.561798 0.000000 8 Br 3.726781 3.784378 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 -1.544096 -0.593860 -0.027211 2 13 0 1.528005 0.587939 0.029827 3 17 0 -1.855951 -2.667134 0.027213 4 35 0 -3.328124 0.822261 0.014002 5 17 0 -0.008402 -0.012478 -1.607297 6 17 0 0.039773 0.024083 1.552712 7 17 0 1.850401 2.663000 -0.010666 8 35 0 3.321559 -0.823691 0.003501 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6346569 0.2208762 0.1847891 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 823.6525332551 Hartrees. Warning! Br atom 4 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4216. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.03D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000157 -0.000006 0.001841 Ang= -0.21 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41432759 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 2.0096 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4216. 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 0.000181837 -0.000220487 -0.000329544 2 13 0.009137890 -0.000050576 -0.010603840 3 17 0.001716478 0.000956793 0.000083099 4 35 0.001448514 -0.000732074 0.000029119 5 17 0.000778954 0.000041279 -0.004443049 6 17 -0.010462805 0.000037331 0.015501306 7 17 -0.001463056 -0.000917100 -0.000148698 8 35 -0.001337811 0.000884834 -0.000088393 ------------------------------------------------------------------- Cartesian Forces: Max 0.015501306 RMS 0.004908897 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014430065 RMS 0.003437515 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 9 10 11 DE= -2.32D-03 DEPred=-1.69D-03 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 1.42D-01 DXNew= 3.8911D+00 4.2584D-01 Trust test= 1.37D+00 RLast= 1.42D-01 DXMaxT set to 2.31D+00 ITU= 1 1 1 1 0 0 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08876 0.09381 0.10665 0.13903 0.14138 Eigenvalues --- 0.17089 0.18474 0.19556 0.19606 0.19649 Eigenvalues --- 0.19720 0.19730 0.21443 0.21636 0.35469 Eigenvalues --- 15.39936 15.53405 17.30522 RFO step: Lambda=-8.29283552D-04 EMin= 8.87563364D-02 Quartic linear search produced a step of 0.69525. Iteration 1 RMS(Cart)= 0.03644489 RMS(Int)= 0.00034776 Iteration 2 RMS(Cart)= 0.00056409 RMS(Int)= 0.00010521 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00010521 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.96333 -0.00169 0.00777 -0.01522 -0.00745 3.95588 R2 4.30503 -0.00136 -0.03045 0.02515 -0.00530 4.29973 R3 4.30635 0.00126 0.04229 -0.00261 0.03968 4.34603 R4 4.38590 0.00062 0.04477 -0.00253 0.04224 4.42813 R5 4.39182 -0.00037 0.04514 -0.00250 0.04265 4.43447 R6 4.16253 0.01443 0.03827 -0.00094 0.03733 4.19986 R7 3.96908 -0.00153 0.00778 -0.01407 -0.00629 3.96279 R8 4.31347 -0.00144 -0.02476 0.01752 -0.00724 4.30624 A1 2.09160 0.00200 0.01306 0.02483 0.03785 2.12946 A2 1.95023 -0.00177 -0.00397 -0.01208 -0.01587 1.93437 A3 1.92518 -0.00224 -0.00613 -0.01558 -0.02161 1.90356 A4 1.96242 -0.00184 -0.00524 -0.01123 -0.01632 1.94611 A5 1.93542 -0.00216 -0.00648 -0.01361 -0.01998 1.91545 A6 1.51496 0.00716 0.00546 0.02540 0.03095 1.54590 A7 1.54502 0.00470 0.00613 0.02585 0.03208 1.57710 A8 1.92105 -0.00169 -0.00619 -0.01508 -0.02121 1.89984 A9 1.93003 -0.00162 -0.00656 -0.01345 -0.01994 1.91009 A10 1.94974 -0.00114 -0.00262 -0.01045 -0.01289 1.93685 A11 1.96119 -0.00122 -0.00407 -0.00975 -0.01366 1.94753 A12 2.08306 0.00157 0.01098 0.02181 0.03272 2.11578 A13 1.59378 -0.00413 -0.00604 -0.02496 -0.03109 1.56269 A14 1.62942 -0.00773 -0.00555 -0.02628 -0.03193 1.59749 D1 -1.93053 -0.00033 0.00474 0.00759 0.01243 -1.91809 D2 1.94248 0.00048 -0.00527 -0.00527 -0.01066 1.93182 D3 -0.00016 -0.00001 -0.00002 -0.00005 -0.00007 -0.00023 D4 1.95522 0.00061 -0.00269 -0.00470 -0.00758 1.94764 D5 -1.96893 -0.00059 0.00415 0.00356 0.00788 -1.96105 D6 0.00017 0.00001 0.00002 0.00005 0.00007 0.00024 D7 0.00017 0.00001 0.00002 0.00005 0.00008 0.00024 D8 -1.96536 -0.00037 0.00120 0.00318 0.00460 -1.96076 D9 1.97916 0.00035 -0.00277 -0.00197 -0.00493 1.97423 D10 -0.00016 -0.00001 -0.00002 -0.00005 -0.00007 -0.00024 D11 1.93803 -0.00002 -0.00449 -0.00694 -0.01152 1.92652 D12 -1.94962 -0.00011 0.00502 0.00475 0.00986 -1.93976 Item Value Threshold Converged? Maximum Force 0.014430 0.000450 NO RMS Force 0.003438 0.000300 NO Maximum Displacement 0.089116 0.001800 NO RMS Displacement 0.036818 0.001200 NO Predicted change in Energy=-8.333060D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.296083 -0.008820 -0.032379 2 13 0 2.975189 -0.034693 0.047595 3 17 0 -1.308447 -1.840482 0.015573 4 35 0 -1.399397 1.980553 0.014326 5 17 0 1.346623 -0.024184 -1.641869 6 17 0 1.384931 -0.020367 1.600090 7 17 0 4.003179 1.792669 0.009228 8 35 0 4.093162 -2.020028 0.010999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.272352 0.000000 3 Cl 2.093363 4.648810 0.000000 4 Br 2.275321 4.816568 3.822117 0.000000 5 Cl 2.299821 2.346620 3.618764 3.781874 0.000000 6 Cl 2.343266 2.222468 3.616324 3.777672 3.242187 7 Cl 4.661624 2.097019 6.435309 5.405844 3.617231 8 Br 4.828282 2.278762 5.404594 6.795061 3.776088 6 7 8 6 Cl 0.000000 7 Cl 3.559938 0.000000 8 Br 3.722683 3.813758 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 -1.526482 -0.615761 -0.031020 2 13 0 1.507898 0.607451 0.036613 3 17 0 -1.764194 -2.694783 0.026637 4 35 0 -3.304637 0.803137 0.013509 5 17 0 -0.005610 -0.010971 -1.646679 6 17 0 0.035780 0.021441 1.595082 7 17 0 1.761717 2.688496 -0.011504 8 35 0 3.298089 -0.802081 0.002125 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6227275 0.2249418 0.1878402 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 822.4319078631 Hartrees. Warning! Br atom 4 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4221. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.83D-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= 0.999983 -0.000311 0.000128 -0.005789 Ang= -0.66 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41527835 A.U. after 10 cycles NFock= 10 Conv=0.84D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4221. 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 0.004523153 0.000168411 -0.000689029 2 13 0.004234768 -0.000074250 -0.009836338 3 17 0.000283957 0.000562751 0.000023215 4 35 0.000395724 -0.000776424 -0.000016015 5 17 0.000116325 0.000047678 0.004037516 6 17 -0.009079198 0.000048085 0.006469713 7 17 -0.000239140 -0.000578298 -0.000009382 8 35 -0.000235590 0.000602047 0.000020320 ------------------------------------------------------------------- Cartesian Forces: Max 0.009836338 RMS 0.003404841 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009549644 RMS 0.002009435 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= -9.51D-04 DEPred=-8.33D-04 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 1.28D-01 DXNew= 3.8911D+00 3.8500D-01 Trust test= 1.14D+00 RLast= 1.28D-01 DXMaxT set to 2.31D+00 ITU= 1 1 1 1 1 0 0 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08807 0.08927 0.10444 0.13904 0.14117 Eigenvalues --- 0.17089 0.18376 0.18574 0.19729 0.19754 Eigenvalues --- 0.19863 0.19880 0.21376 0.21612 0.33605 Eigenvalues --- 15.34088 15.63005 17.28021 RFO step: Lambda=-4.51990431D-05 EMin= 8.80699385D-02 Quartic linear search produced a step of 0.12624. Iteration 1 RMS(Cart)= 0.00893142 RMS(Int)= 0.00002102 Iteration 2 RMS(Cart)= 0.00001257 RMS(Int)= 0.00001654 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001654 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95588 -0.00063 -0.00094 -0.00189 -0.00283 3.95305 R2 4.29973 -0.00087 -0.00067 -0.00478 -0.00545 4.29428 R3 4.34603 -0.00273 0.00501 -0.00622 -0.00121 4.34482 R4 4.42813 -0.00250 0.00533 -0.00649 -0.00115 4.42698 R5 4.43447 -0.00366 0.00538 -0.00659 -0.00121 4.43326 R6 4.19986 0.00955 0.00471 -0.00474 -0.00003 4.19983 R7 3.96279 -0.00062 -0.00079 -0.00200 -0.00279 3.96000 R8 4.30624 -0.00064 -0.00091 -0.00219 -0.00311 4.30313 A1 2.12946 -0.00001 0.00478 0.00038 0.00515 2.13460 A2 1.93437 -0.00038 -0.00200 -0.00060 -0.00257 1.93179 A3 1.90356 -0.00053 -0.00273 -0.00110 -0.00381 1.89975 A4 1.94611 -0.00044 -0.00206 -0.00083 -0.00286 1.94324 A5 1.91545 -0.00050 -0.00252 -0.00088 -0.00338 1.91207 A6 1.54590 0.00258 0.00391 0.00399 0.00791 1.55382 A7 1.57710 0.00018 0.00405 0.00386 0.00793 1.58503 A8 1.89984 -0.00002 -0.00268 -0.00088 -0.00355 1.89629 A9 1.91009 0.00004 -0.00252 -0.00055 -0.00305 1.90704 A10 1.93685 0.00004 -0.00163 -0.00063 -0.00223 1.93461 A11 1.94753 0.00002 -0.00172 -0.00070 -0.00240 1.94513 A12 2.11578 -0.00016 0.00413 -0.00008 0.00404 2.11982 A13 1.56269 0.00017 -0.00393 -0.00370 -0.00764 1.55505 A14 1.59749 -0.00293 -0.00403 -0.00415 -0.00820 1.58929 D1 -1.91809 -0.00041 0.00157 -0.00031 0.00128 -1.91682 D2 1.93182 0.00047 -0.00135 0.00061 -0.00075 1.93107 D3 -0.00023 0.00000 -0.00001 0.00002 0.00001 -0.00022 D4 1.94764 0.00047 -0.00096 0.00067 -0.00032 1.94732 D5 -1.96105 -0.00044 0.00099 -0.00054 0.00048 -1.96057 D6 0.00024 0.00000 0.00001 -0.00002 -0.00001 0.00023 D7 0.00024 0.00000 0.00001 -0.00002 -0.00001 0.00023 D8 -1.96076 -0.00011 0.00058 -0.00065 -0.00004 -1.96080 D9 1.97423 0.00009 -0.00062 0.00064 -0.00001 1.97422 D10 -0.00024 0.00000 -0.00001 0.00002 0.00001 -0.00023 D11 1.92652 0.00006 -0.00145 0.00056 -0.00091 1.92561 D12 -1.93976 -0.00012 0.00125 -0.00092 0.00034 -1.93942 Item Value Threshold Converged? Maximum Force 0.009550 0.000450 NO RMS Force 0.002009 0.000300 NO Maximum Displacement 0.024145 0.001800 NO RMS Displacement 0.008938 0.001200 NO Predicted change in Energy=-3.388465D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.289622 -0.008804 -0.032798 2 13 0 2.968100 -0.034496 0.048083 3 17 0 -1.296292 -1.841873 0.015965 4 35 0 -1.386620 1.980755 0.014358 5 17 0 1.346950 -0.023782 -1.647614 6 17 0 1.383769 -0.020516 1.606610 7 17 0 3.991313 1.793826 0.008495 8 35 0 4.081558 -2.020462 0.010465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.258826 0.000000 3 Cl 2.091866 4.631703 0.000000 4 Br 2.272438 4.798537 3.823695 0.000000 5 Cl 2.299178 2.345981 3.613818 3.775277 0.000000 6 Cl 2.342655 2.222455 3.609740 3.770333 3.254434 7 Cl 4.645168 2.095542 6.416941 5.381184 3.610963 8 Br 4.812052 2.277117 5.380817 6.775745 3.770151 6 7 8 6 Cl 0.000000 7 Cl 3.555995 0.000000 8 Br 3.718269 3.815356 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 -1.518698 -0.618139 -0.031710 2 13 0 1.499189 0.609670 0.037484 3 17 0 -1.744002 -2.697029 0.026227 4 35 0 -3.295602 0.797683 0.013396 5 17 0 -0.005414 -0.010154 -1.652372 6 17 0 0.034401 0.020594 1.601673 7 17 0 1.741610 2.690571 -0.011323 8 35 0 3.289931 -0.796472 0.001846 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6219836 0.2263371 0.1889406 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 823.3172829305 Hartrees. Warning! Br atom 4 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4232. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.72D-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 -0.000121 0.000033 -0.001220 Ang= -0.14 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41532314 A.U. after 9 cycles NFock= 9 Conv=0.58D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4232. 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 0.004637139 -0.000027348 -0.000667135 2 13 0.004223950 -0.000127547 -0.009814514 3 17 -0.000118851 0.000148409 0.000010048 4 35 -0.000117351 -0.000151231 -0.000015045 5 17 0.000105783 0.000030916 0.004669430 6 17 -0.008961914 0.000049425 0.005780190 7 17 0.000136636 -0.000167105 0.000007276 8 35 0.000094607 0.000244482 0.000029750 ------------------------------------------------------------------- Cartesian Forces: Max 0.009814514 RMS 0.003365670 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009504448 RMS 0.001925573 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 9 10 11 12 13 DE= -4.48D-05 DEPred=-3.39D-05 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 2.07D-02 DXNew= 3.8911D+00 6.2222D-02 Trust test= 1.32D+00 RLast= 2.07D-02 DXMaxT set to 2.31D+00 ITU= 1 1 1 1 1 1 0 0 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08875 0.09288 0.10128 0.13742 0.13906 Eigenvalues --- 0.17089 0.17912 0.18454 0.19769 0.19797 Eigenvalues --- 0.19905 0.19921 0.21349 0.21590 0.28127 Eigenvalues --- 14.28989 15.45715 17.01052 RFO step: Lambda=-1.48720910D-05 EMin= 8.87506575D-02 Quartic linear search produced a step of 0.38783. Iteration 1 RMS(Cart)= 0.00320063 RMS(Int)= 0.00000319 Iteration 2 RMS(Cart)= 0.00000221 RMS(Int)= 0.00000164 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000164 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95305 -0.00007 -0.00110 0.00030 -0.00080 3.95226 R2 4.29428 -0.00007 -0.00211 0.00093 -0.00118 4.29310 R3 4.34482 -0.00267 -0.00047 -0.00205 -0.00252 4.34229 R4 4.42698 -0.00241 -0.00045 -0.00210 -0.00254 4.42443 R5 4.43326 -0.00362 -0.00047 -0.00219 -0.00266 4.43061 R6 4.19983 0.00950 -0.00001 -0.00097 -0.00098 4.19885 R7 3.96000 -0.00008 -0.00108 0.00025 -0.00083 3.95917 R8 4.30313 -0.00017 -0.00121 -0.00103 -0.00224 4.30089 A1 2.13460 -0.00032 0.00200 -0.00219 -0.00019 2.13441 A2 1.93179 -0.00015 -0.00100 0.00059 -0.00040 1.93139 A3 1.89975 -0.00021 -0.00148 0.00054 -0.00093 1.89882 A4 1.94324 -0.00019 -0.00111 0.00047 -0.00064 1.94261 A5 1.91207 -0.00018 -0.00131 0.00078 -0.00053 1.91154 A6 1.55382 0.00163 0.00307 0.00073 0.00380 1.55762 A7 1.58503 -0.00080 0.00307 0.00054 0.00362 1.58865 A8 1.89629 0.00029 -0.00138 0.00076 -0.00062 1.89568 A9 1.90704 0.00034 -0.00118 0.00098 -0.00020 1.90684 A10 1.93461 0.00026 -0.00087 0.00054 -0.00032 1.93429 A11 1.94513 0.00025 -0.00093 0.00044 -0.00049 1.94464 A12 2.11982 -0.00041 0.00157 -0.00237 -0.00081 2.11901 A13 1.55505 0.00110 -0.00296 -0.00050 -0.00347 1.55158 A14 1.58929 -0.00193 -0.00318 -0.00077 -0.00395 1.58534 D1 -1.91682 -0.00040 0.00049 -0.00095 -0.00046 -1.91727 D2 1.93107 0.00045 -0.00029 0.00120 0.00091 1.93198 D3 -0.00022 0.00000 0.00000 -0.00001 0.00000 -0.00022 D4 1.94732 0.00040 -0.00012 0.00097 0.00084 1.94816 D5 -1.96057 -0.00038 0.00019 -0.00087 -0.00068 -1.96125 D6 0.00023 0.00000 0.00000 0.00001 0.00000 0.00023 D7 0.00023 0.00000 0.00000 0.00001 0.00000 0.00023 D8 -1.96080 -0.00002 -0.00001 -0.00089 -0.00090 -1.96170 D9 1.97422 0.00001 0.00000 0.00085 0.00085 1.97507 D10 -0.00023 0.00000 0.00000 -0.00001 0.00000 -0.00023 D11 1.92561 0.00002 -0.00035 0.00112 0.00077 1.92638 D12 -1.93942 -0.00007 0.00013 -0.00138 -0.00125 -1.94067 Item Value Threshold Converged? Maximum Force 0.009504 0.000450 NO RMS Force 0.001926 0.000300 NO Maximum Displacement 0.007349 0.001800 NO RMS Displacement 0.003201 0.001200 NO Predicted change in Energy=-1.148955D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.285846 -0.008794 -0.032828 2 13 0 2.964211 -0.034651 0.047898 3 17 0 -1.292454 -1.841411 0.016130 4 35 0 -1.382764 1.980098 0.014236 5 17 0 1.346951 -0.023578 -1.649565 6 17 0 1.383212 -0.020861 1.609069 7 17 0 3.987856 1.792923 0.008225 8 35 0 4.077991 -2.019079 0.010399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.251162 0.000000 3 Cl 2.091445 4.624347 0.000000 4 Br 2.271813 4.791297 3.822576 0.000000 5 Cl 2.297843 2.344575 3.611858 3.772836 0.000000 6 Cl 2.341309 2.221936 3.607083 3.768017 3.258837 7 Cl 4.638145 2.095101 6.410157 5.373883 3.608646 8 Br 4.804809 2.275932 5.373387 6.768550 3.767769 6 7 8 6 Cl 0.000000 7 Cl 3.554811 0.000000 8 Br 3.716242 3.813068 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 -1.514797 -0.617792 -0.031875 2 13 0 1.495244 0.608952 0.037465 3 17 0 -1.738805 -2.696405 0.025863 4 35 0 -3.292331 0.796228 0.013381 5 17 0 -0.005466 -0.009757 -1.654310 6 17 0 0.033988 0.019704 1.604155 7 17 0 1.736938 2.689501 -0.011033 8 35 0 3.286647 -0.794423 0.001701 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6222069 0.2268193 0.1893684 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 823.7799411286 Hartrees. Warning! Br atom 4 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4234. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.67D-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 -0.000092 0.000009 -0.000272 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.41534085 A.U. after 7 cycles NFock= 7 Conv=0.77D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4234. 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 0.004287580 -0.000038085 -0.000614623 2 13 0.004480272 -0.000004457 -0.009783014 3 17 -0.000211834 -0.000016512 0.000001022 4 35 -0.000218365 0.000028345 -0.000015294 5 17 0.000135050 0.000022718 0.004753769 6 17 -0.008927200 0.000060503 0.005624373 7 17 0.000208925 0.000012792 0.000010594 8 35 0.000245571 -0.000065303 0.000023174 ------------------------------------------------------------------- Cartesian Forces: Max 0.009783014 RMS 0.003345986 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009604616 RMS 0.001913916 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 9 10 11 12 13 14 DE= -1.77D-05 DEPred=-1.15D-05 R= 1.54D+00 TightC=F SS= 1.41D+00 RLast= 9.64D-03 DXNew= 3.8911D+00 2.8910D-02 Trust test= 1.54D+00 RLast= 9.64D-03 DXMaxT set to 2.31D+00 ITU= 1 1 1 1 1 1 1 0 0 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.07709 0.08965 0.11873 0.13274 0.13909 Eigenvalues --- 0.16759 0.17091 0.18475 0.19800 0.19841 Eigenvalues --- 0.19932 0.20040 0.21336 0.21642 0.23844 Eigenvalues --- 10.13294 15.43130 16.84974 RFO step: Lambda=-1.80160552D-05 EMin= 7.70879444D-02 Quartic linear search produced a step of 1.16328. Iteration 1 RMS(Cart)= 0.00310902 RMS(Int)= 0.00000528 Iteration 2 RMS(Cart)= 0.00000429 RMS(Int)= 0.00000245 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000245 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95226 0.00011 -0.00093 0.00026 -0.00066 3.95159 R2 4.29310 0.00013 -0.00137 -0.00038 -0.00176 4.29135 R3 4.34229 -0.00248 -0.00294 -0.00082 -0.00376 4.33854 R4 4.42443 -0.00228 -0.00296 -0.00076 -0.00372 4.42071 R5 4.43061 -0.00349 -0.00309 -0.00089 -0.00398 4.42662 R6 4.19885 0.00960 -0.00114 0.00061 -0.00053 4.19832 R7 3.95917 0.00011 -0.00097 0.00027 -0.00069 3.95847 R8 4.30089 0.00018 -0.00261 0.00215 -0.00046 4.30043 A1 2.13441 -0.00033 -0.00022 -0.00265 -0.00287 2.13154 A2 1.93139 -0.00010 -0.00047 0.00080 0.00034 1.93173 A3 1.89882 -0.00011 -0.00109 0.00082 -0.00027 1.89855 A4 1.94261 -0.00012 -0.00074 0.00065 -0.00010 1.94251 A5 1.91154 -0.00009 -0.00061 0.00108 0.00046 1.91200 A6 1.55762 0.00120 0.00442 0.00026 0.00468 1.56230 A7 1.58865 -0.00124 0.00421 -0.00003 0.00418 1.59283 A8 1.89568 0.00037 -0.00072 0.00093 0.00021 1.89588 A9 1.90684 0.00041 -0.00023 0.00128 0.00105 1.90789 A10 1.93429 0.00031 -0.00037 0.00067 0.00030 1.93459 A11 1.94464 0.00032 -0.00057 0.00067 0.00010 1.94474 A12 2.11901 -0.00037 -0.00094 -0.00269 -0.00363 2.11539 A13 1.55158 0.00151 -0.00403 0.00006 -0.00397 1.54760 A14 1.58534 -0.00147 -0.00460 -0.00029 -0.00489 1.58046 D1 -1.91727 -0.00034 -0.00053 -0.00107 -0.00161 -1.91888 D2 1.93198 0.00038 0.00106 0.00137 0.00243 1.93441 D3 -0.00022 0.00000 0.00000 0.00001 0.00001 -0.00021 D4 1.94816 0.00032 0.00097 0.00103 0.00201 1.95017 D5 -1.96125 -0.00031 -0.00079 -0.00094 -0.00174 -1.96299 D6 0.00023 0.00000 0.00000 -0.00001 -0.00001 0.00022 D7 0.00023 0.00000 0.00000 -0.00001 -0.00001 0.00022 D8 -1.96170 0.00007 -0.00105 -0.00087 -0.00192 -1.96362 D9 1.97507 -0.00007 0.00099 0.00091 0.00190 1.97697 D10 -0.00023 0.00000 0.00000 0.00001 0.00001 -0.00022 D11 1.92638 -0.00006 0.00090 0.00112 0.00201 1.92839 D12 -1.94067 0.00002 -0.00145 -0.00148 -0.00294 -1.94360 Item Value Threshold Converged? Maximum Force 0.009605 0.000450 NO RMS Force 0.001914 0.000300 NO Maximum Displacement 0.009099 0.001800 NO RMS Displacement 0.003109 0.001200 NO Predicted change in Energy=-1.716448D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.281219 -0.008529 -0.032666 2 13 0 2.959395 -0.034844 0.047277 3 17 0 -1.290320 -1.839374 0.016288 4 35 0 -1.380542 1.977985 0.013856 5 17 0 1.346640 -0.023015 -1.651558 6 17 0 1.382321 -0.021309 1.612016 7 17 0 3.986000 1.790654 0.007916 8 35 0 4.076883 -2.016921 0.010434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.241707 0.000000 3 Cl 2.091094 4.617073 0.000000 4 Br 2.270883 4.784104 3.818425 0.000000 5 Cl 2.295855 2.342469 3.610323 3.770295 0.000000 6 Cl 2.339339 2.221657 3.604818 3.766258 3.263770 7 Cl 4.631184 2.094734 6.404430 5.369814 3.606865 8 Br 4.798807 2.275690 5.370142 6.763340 3.767242 6 7 8 6 Cl 0.000000 7 Cl 3.554644 0.000000 8 Br 3.715939 3.808661 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 -1.510778 -0.615725 -0.031872 2 13 0 1.490791 0.606773 0.037055 3 17 0 -1.737882 -2.693667 0.025191 4 35 0 -3.289540 0.795257 0.013353 5 17 0 -0.006124 -0.008876 -1.656280 6 17 0 0.033261 0.018383 1.607139 7 17 0 1.736129 2.686547 -0.010462 8 35 0 3.284635 -0.793091 0.001436 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6229275 0.2271082 0.1897163 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 824.2299785459 Hartrees. Warning! Br atom 4 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4234. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.60D-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 -0.000157 0.000003 -0.000011 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.41536571 A.U. after 8 cycles NFock= 8 Conv=0.18D-08 -V/T= 2.0096 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4234. 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 0.003691111 -0.000128757 -0.000518029 2 13 0.005037676 -0.000053347 -0.009672589 3 17 -0.000234938 -0.000222065 -0.000011930 4 35 -0.000305274 0.000331949 -0.000010595 5 17 0.000220824 -0.000002005 0.004796357 6 17 -0.008819149 0.000069620 0.005391765 7 17 0.000201592 0.000218039 0.000012052 8 35 0.000208157 -0.000213433 0.000012970 ------------------------------------------------------------------- Cartesian Forces: Max 0.009672589 RMS 0.003311860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009646501 RMS 0.001902727 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 9 10 11 12 13 14 15 DE= -2.49D-05 DEPred=-1.72D-05 R= 1.45D+00 TightC=F SS= 1.41D+00 RLast= 1.36D-02 DXNew= 3.8911D+00 4.0910D-02 Trust test= 1.45D+00 RLast= 1.36D-02 DXMaxT set to 2.31D+00 ITU= 1 1 1 1 1 1 1 1 0 0 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.06481 0.09028 0.12689 0.13049 0.13914 Eigenvalues --- 0.15511 0.17093 0.18454 0.19768 0.19874 Eigenvalues --- 0.19936 0.20123 0.20556 0.21313 0.21811 Eigenvalues --- 6.99539 15.42080 16.82072 RFO step: Lambda=-2.60267216D-05 EMin= 6.48142506D-02 Quartic linear search produced a step of 1.04422. Iteration 1 RMS(Cart)= 0.00355418 RMS(Int)= 0.00001139 Iteration 2 RMS(Cart)= 0.00000927 RMS(Int)= 0.00000633 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000633 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95159 0.00031 -0.00069 0.00106 0.00037 3.95196 R2 4.29135 0.00044 -0.00183 0.00350 0.00166 4.29301 R3 4.33854 -0.00220 -0.00392 -0.00066 -0.00458 4.33396 R4 4.42071 -0.00210 -0.00389 -0.00055 -0.00443 4.41628 R5 4.42662 -0.00333 -0.00416 -0.00073 -0.00489 4.42173 R6 4.19832 0.00965 -0.00055 0.00139 0.00084 4.19916 R7 3.95847 0.00029 -0.00073 0.00082 0.00010 3.95857 R8 4.30043 0.00029 -0.00048 0.00053 0.00005 4.30048 A1 2.13154 -0.00019 -0.00300 -0.00340 -0.00640 2.12514 A2 1.93173 -0.00008 0.00035 0.00105 0.00139 1.93312 A3 1.89855 -0.00004 -0.00028 0.00120 0.00092 1.89947 A4 1.94251 -0.00007 -0.00011 0.00097 0.00085 1.94336 A5 1.91200 -0.00003 0.00048 0.00159 0.00207 1.91407 A6 1.56230 0.00067 0.00489 -0.00040 0.00449 1.56679 A7 1.59283 -0.00173 0.00436 -0.00083 0.00352 1.59635 A8 1.89588 0.00041 0.00022 0.00137 0.00158 1.89747 A9 1.90789 0.00043 0.00109 0.00173 0.00282 1.91070 A10 1.93459 0.00033 0.00031 0.00096 0.00127 1.93585 A11 1.94474 0.00035 0.00011 0.00091 0.00100 1.94574 A12 2.11539 -0.00017 -0.00379 -0.00331 -0.00710 2.10829 A13 1.54760 0.00199 -0.00415 0.00085 -0.00330 1.54431 A14 1.58046 -0.00092 -0.00510 0.00038 -0.00472 1.57574 D1 -1.91888 -0.00022 -0.00168 -0.00129 -0.00297 -1.92185 D2 1.93441 0.00023 0.00254 0.00168 0.00422 1.93863 D3 -0.00021 -0.00001 0.00001 -0.00002 -0.00001 -0.00022 D4 1.95017 0.00015 0.00210 0.00115 0.00325 1.95341 D5 -1.96299 -0.00017 -0.00182 -0.00109 -0.00292 -1.96591 D6 0.00022 0.00001 -0.00001 0.00002 0.00001 0.00023 D7 0.00022 0.00001 -0.00001 0.00002 0.00001 0.00023 D8 -1.96362 0.00023 -0.00201 -0.00092 -0.00293 -1.96655 D9 1.97697 -0.00022 0.00199 0.00097 0.00297 1.97993 D10 -0.00022 0.00000 0.00001 -0.00002 -0.00001 -0.00023 D11 1.92839 -0.00022 0.00210 0.00128 0.00339 1.93178 D12 -1.94360 0.00021 -0.00307 -0.00170 -0.00478 -1.94838 Item Value Threshold Converged? Maximum Force 0.009647 0.000450 NO RMS Force 0.001903 0.000300 NO Maximum Displacement 0.008669 0.001800 NO RMS Displacement 0.003557 0.001200 NO Predicted change in Energy=-2.184197D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.276632 -0.008242 -0.032195 2 13 0 2.955046 -0.035374 0.046066 3 17 0 -1.291724 -1.836007 0.016335 4 35 0 -1.382775 1.975518 0.013141 5 17 0 1.346098 -0.022384 -1.652804 6 17 0 1.381310 -0.022174 1.614793 7 17 0 3.987938 1.786651 0.007602 8 35 0 4.079894 -2.013340 0.010626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.232739 0.000000 3 Cl 2.091289 4.612831 0.000000 4 Br 2.271764 4.781366 3.812614 0.000000 5 Cl 2.293431 2.339880 3.610174 3.770111 0.000000 6 Cl 2.336993 2.222099 3.604187 3.767789 3.267787 7 Cl 4.627071 2.094785 6.403012 5.374036 3.606782 8 Br 4.795995 2.275718 5.374547 6.764004 3.768892 6 7 8 6 Cl 0.000000 7 Cl 3.556603 0.000000 8 Br 3.717586 3.801105 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 -1.507438 -0.611962 -0.031554 2 13 0 1.487703 0.602599 0.036074 3 17 0 -1.743826 -2.689101 0.024152 4 35 0 -3.289694 0.796039 0.013294 5 17 0 -0.007022 -0.007879 -1.657489 6 17 0 0.032779 0.016269 1.609967 7 17 0 1.742755 2.681297 -0.009613 8 35 0 3.285034 -0.792845 0.001047 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6241486 0.2269300 0.1897695 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 824.4497408029 Hartrees. Warning! Br atom 4 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4234. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.54D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000221 -0.000006 0.000417 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.41539775 A.U. after 8 cycles NFock= 8 Conv=0.27D-08 -V/T= 2.0096 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4234. 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 0.002632846 0.000014637 -0.000358755 2 13 0.005759038 -0.000043089 -0.009432114 3 17 -0.000089959 -0.000321104 -0.000029026 4 35 -0.000081351 0.000278885 -0.000008826 5 17 0.000343475 -0.000028492 0.004742068 6 17 -0.008634716 0.000091941 0.005081283 7 17 0.000027654 0.000356963 0.000011561 8 35 0.000043012 -0.000349741 -0.000006191 ------------------------------------------------------------------- Cartesian Forces: Max 0.009432114 RMS 0.003244452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009555471 RMS 0.001884968 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 9 10 11 12 13 14 15 16 DE= -3.20D-05 DEPred=-2.18D-05 R= 1.47D+00 TightC=F SS= 1.41D+00 RLast= 1.85D-02 DXNew= 3.8911D+00 5.5591D-02 Trust test= 1.47D+00 RLast= 1.85D-02 DXMaxT set to 2.31D+00 ITU= 1 1 1 1 1 1 1 1 1 0 0 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05786 0.09101 0.12867 0.13138 0.13912 Eigenvalues --- 0.14117 0.17095 0.18100 0.18466 0.19883 Eigenvalues --- 0.19907 0.20007 0.20202 0.21280 0.21701 Eigenvalues --- 5.01601 15.41044 16.81058 RFO step: Lambda=-3.07399449D-05 EMin= 5.78577815D-02 Quartic linear search produced a step of 0.96150. Iteration 1 RMS(Cart)= 0.00520799 RMS(Int)= 0.00001657 Iteration 2 RMS(Cart)= 0.00001519 RMS(Int)= 0.00000835 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000835 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95196 0.00032 0.00035 0.00101 0.00137 3.95333 R2 4.29301 0.00028 0.00160 0.00062 0.00222 4.29523 R3 4.33396 -0.00187 -0.00440 0.00105 -0.00335 4.33060 R4 4.41628 -0.00195 -0.00426 0.00126 -0.00300 4.41328 R5 4.42173 -0.00314 -0.00470 0.00106 -0.00364 4.41809 R6 4.19916 0.00956 0.00080 0.00316 0.00397 4.20312 R7 3.95857 0.00032 0.00009 0.00094 0.00103 3.95960 R8 4.30048 0.00033 0.00005 0.00265 0.00270 4.30318 A1 2.12514 0.00015 -0.00615 -0.00251 -0.00866 2.11648 A2 1.93312 -0.00013 0.00134 0.00089 0.00221 1.93534 A3 1.89947 -0.00004 0.00088 0.00119 0.00205 1.90152 A4 1.94336 -0.00010 0.00082 0.00083 0.00163 1.94499 A5 1.91407 -0.00006 0.00199 0.00142 0.00339 1.91746 A6 1.56679 0.00019 0.00432 -0.00134 0.00298 1.56977 A7 1.59635 -0.00215 0.00339 -0.00183 0.00154 1.59789 A8 1.89747 0.00036 0.00152 0.00114 0.00266 1.90012 A9 1.91070 0.00034 0.00271 0.00144 0.00414 1.91484 A10 1.93585 0.00028 0.00122 0.00072 0.00193 1.93779 A11 1.94574 0.00032 0.00096 0.00078 0.00173 1.94746 A12 2.10829 0.00025 -0.00683 -0.00207 -0.00889 2.09940 A13 1.54431 0.00238 -0.00317 0.00182 -0.00134 1.54296 A14 1.57574 -0.00041 -0.00453 0.00134 -0.00318 1.57256 D1 -1.92185 -0.00002 -0.00286 -0.00086 -0.00373 -1.92559 D2 1.93863 -0.00001 0.00406 0.00110 0.00516 1.94379 D3 -0.00022 -0.00001 -0.00001 0.00000 -0.00001 -0.00023 D4 1.95341 -0.00007 0.00312 0.00061 0.00374 1.95716 D5 -1.96591 0.00004 -0.00280 -0.00058 -0.00340 -1.96931 D6 0.00023 0.00000 0.00001 0.00000 0.00001 0.00024 D7 0.00023 0.00001 0.00001 0.00000 0.00001 0.00024 D8 -1.96655 0.00046 -0.00282 -0.00027 -0.00310 -1.96965 D9 1.97993 -0.00045 0.00285 0.00038 0.00325 1.98318 D10 -0.00023 0.00000 -0.00001 0.00000 -0.00001 -0.00024 D11 1.93178 -0.00046 0.00326 0.00059 0.00385 1.93563 D12 -1.94838 0.00050 -0.00459 -0.00093 -0.00552 -1.95390 Item Value Threshold Converged? Maximum Force 0.009555 0.000450 NO RMS Force 0.001885 0.000300 NO Maximum Displacement 0.014696 0.001800 NO RMS Displacement 0.005214 0.001200 NO Predicted change in Energy=-2.459997D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.273994 -0.007698 -0.031416 2 13 0 2.952918 -0.035945 0.044439 3 17 0 -1.297469 -1.831637 0.016179 4 35 0 -1.389300 1.972312 0.012088 5 17 0 1.345265 -0.021535 -1.652990 6 17 0 1.380160 -0.023045 1.617118 7 17 0 3.993906 1.782122 0.007286 8 35 0 4.087671 -2.009926 0.010859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.227926 0.000000 3 Cl 2.092013 4.614227 0.000000 4 Br 2.272937 4.784245 3.805060 0.000000 5 Cl 2.291657 2.337952 3.612012 3.771704 0.000000 6 Cl 2.335406 2.224197 3.606066 3.771933 3.270294 7 Cl 4.628166 2.095329 6.407650 5.386567 3.609016 8 Br 4.799460 2.277146 5.388093 6.771664 3.773975 6 7 8 6 Cl 0.000000 7 Cl 3.561159 0.000000 8 Br 3.722685 3.793209 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 -1.506774 -0.606896 -0.030867 2 13 0 1.487284 0.597607 0.034674 3 17 0 -1.757335 -2.683156 0.022849 4 35 0 -3.292698 0.798374 0.013135 5 17 0 -0.008429 -0.006585 -1.657606 6 17 0 0.032168 0.014030 1.612371 7 17 0 1.756299 2.675143 -0.008647 8 35 0 3.288910 -0.794648 0.000524 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6255428 0.2262115 0.1894342 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 824.2280405585 Hartrees. Warning! Br atom 4 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4234. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.51D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000251 -0.000014 0.000848 Ang= -0.10 deg. Keep R1 ints in memory in canonical form, NReq=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.41543457 A.U. after 8 cycles NFock= 8 Conv=0.33D-08 -V/T= 2.0096 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4234. 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 0.001616182 0.000071533 -0.000171854 2 13 0.006402985 -0.000180921 -0.009033361 3 17 0.000211089 -0.000296320 -0.000045488 4 35 0.000245573 0.000186254 -0.000001336 5 17 0.000500729 -0.000064743 0.004691316 6 17 -0.008310476 0.000108885 0.004574668 7 17 -0.000294881 0.000356564 0.000010880 8 35 -0.000371199 -0.000181253 -0.000024825 ------------------------------------------------------------------- Cartesian Forces: Max 0.009033361 RMS 0.003150139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009133843 RMS 0.001840306 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 -- RFO/linear search Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 DE= -3.68D-05 DEPred=-2.46D-05 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 2.07D-02 DXNew= 3.8911D+00 6.2029D-02 Trust test= 1.50D+00 RLast= 2.07D-02 DXMaxT set to 2.31D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05696 0.09146 0.11231 0.12718 0.13921 Eigenvalues --- 0.14922 0.17097 0.17881 0.18451 0.19902 Eigenvalues --- 0.19930 0.20028 0.20283 0.21250 0.21685 Eigenvalues --- 3.65727 15.40316 16.80553 RFO step: Lambda=-3.32466589D-05 EMin= 5.69573179D-02 Quartic linear search produced a step of 0.98849. Iteration 1 RMS(Cart)= 0.00626417 RMS(Int)= 0.00001630 Iteration 2 RMS(Cart)= 0.00001584 RMS(Int)= 0.00000718 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000718 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95333 0.00015 0.00135 0.00050 0.00185 3.95519 R2 4.29523 0.00004 0.00219 0.00154 0.00374 4.29896 R3 4.33060 -0.00164 -0.00332 0.00113 -0.00219 4.32842 R4 4.41328 -0.00194 -0.00296 0.00135 -0.00161 4.41167 R5 4.41809 -0.00308 -0.00360 0.00113 -0.00247 4.41561 R6 4.20312 0.00913 0.00392 0.00344 0.00736 4.21048 R7 3.95960 0.00016 0.00102 0.00030 0.00132 3.96091 R8 4.30318 -0.00003 0.00267 -0.00083 0.00184 4.30502 A1 2.11648 0.00063 -0.00856 -0.00048 -0.00904 2.10744 A2 1.93534 -0.00024 0.00219 0.00015 0.00233 1.93766 A3 1.90152 -0.00012 0.00203 0.00051 0.00253 1.90405 A4 1.94499 -0.00018 0.00161 0.00025 0.00185 1.94683 A5 1.91746 -0.00019 0.00336 0.00066 0.00401 1.92147 A6 1.56977 -0.00012 0.00294 -0.00125 0.00169 1.57146 A7 1.59789 -0.00234 0.00153 -0.00178 -0.00026 1.59763 A8 1.90012 0.00023 0.00263 0.00043 0.00305 1.90317 A9 1.91484 0.00016 0.00409 0.00051 0.00460 1.91944 A10 1.93779 0.00015 0.00191 0.00010 0.00200 1.93979 A11 1.94746 0.00020 0.00171 0.00014 0.00183 1.94930 A12 2.09940 0.00080 -0.00879 0.00016 -0.00863 2.09076 A13 1.54296 0.00254 -0.00133 0.00178 0.00046 1.54342 A14 1.57256 -0.00008 -0.00314 0.00125 -0.00189 1.57067 D1 -1.92559 0.00021 -0.00369 -0.00010 -0.00380 -1.92939 D2 1.94379 -0.00029 0.00510 0.00019 0.00530 1.94910 D3 -0.00023 -0.00001 -0.00001 -0.00004 -0.00005 -0.00028 D4 1.95716 -0.00031 0.00370 -0.00019 0.00352 1.96068 D5 -1.96931 0.00028 -0.00336 0.00016 -0.00322 -1.97252 D6 0.00024 0.00001 0.00001 0.00004 0.00005 0.00030 D7 0.00024 0.00001 0.00001 0.00004 0.00005 0.00030 D8 -1.96965 0.00070 -0.00306 0.00054 -0.00252 -1.97217 D9 1.98318 -0.00069 0.00321 -0.00043 0.00279 1.98597 D10 -0.00024 -0.00001 -0.00001 -0.00004 -0.00005 -0.00029 D11 1.93563 -0.00072 0.00381 -0.00031 0.00350 1.93914 D12 -1.95390 0.00081 -0.00546 0.00015 -0.00531 -1.95921 Item Value Threshold Converged? Maximum Force 0.009134 0.000450 NO RMS Force 0.001840 0.000300 NO Maximum Displacement 0.018100 0.001800 NO RMS Displacement 0.006269 0.001200 NO Predicted change in Energy=-2.684022D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.272943 -0.007174 -0.030348 2 13 0 2.953059 -0.036720 0.042490 3 17 0 -1.305258 -1.827291 0.015752 4 35 0 -1.398216 1.969517 0.010731 5 17 0 1.344417 -0.020814 -1.652182 6 17 0 1.378902 -0.024100 1.619278 7 17 0 4.001948 1.777635 0.006861 8 35 0 4.097249 -2.006405 0.010983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.226960 0.000000 3 Cl 2.092995 4.619537 0.000000 4 Br 2.274914 4.791617 3.797949 0.000000 5 Cl 2.290499 2.336642 3.614711 3.774749 0.000000 6 Cl 2.334554 2.228092 3.609364 3.778136 3.271643 7 Cl 4.632669 2.096025 6.415762 5.403573 3.612384 8 Br 4.805956 2.278118 5.405477 6.782927 3.779785 6 7 8 6 Cl 0.000000 7 Cl 3.567423 0.000000 8 Br 3.729016 3.785242 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 -1.507741 -0.601771 -0.029839 2 13 0 1.489406 0.592562 0.032987 3 17 0 -1.773872 -2.677148 0.021267 4 35 0 -3.297601 0.801731 0.012794 5 17 0 -0.009720 -0.005373 -1.656685 6 17 0 0.031644 0.011483 1.614653 7 17 0 1.773085 2.668903 -0.007694 8 35 0 3.294145 -0.797274 -0.000140 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6268857 0.2252259 0.1888847 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 823.7168207762 Hartrees. Warning! Br atom 4 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4228. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.51D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000267 -0.000012 0.001029 Ang= -0.12 deg. Keep R1 ints in memory in canonical form, NReq=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.41547610 A.U. after 8 cycles NFock= 8 Conv=0.27D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4228. 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 0.000697899 0.000218423 0.000047272 2 13 0.006637138 -0.000177351 -0.008460032 3 17 0.000568614 -0.000195112 -0.000058633 4 35 0.000694407 -0.000084735 0.000007632 5 17 0.000661713 -0.000094057 0.004628987 6 17 -0.007854350 0.000132440 0.003869015 7 17 -0.000661150 0.000295747 0.000011259 8 35 -0.000744271 -0.000095356 -0.000045499 ------------------------------------------------------------------- Cartesian Forces: Max 0.008460032 RMS 0.003004775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008400462 RMS 0.001774937 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 -- RFO/linear search Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 DE= -4.15D-05 DEPred=-2.68D-05 R= 1.55D+00 TightC=F SS= 1.41D+00 RLast= 2.10D-02 DXNew= 3.8911D+00 6.3079D-02 Trust test= 1.55D+00 RLast= 2.10D-02 DXMaxT set to 2.31D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05810 0.09176 0.10257 0.12527 0.13925 Eigenvalues --- 0.15133 0.17097 0.18250 0.18469 0.19921 Eigenvalues --- 0.19945 0.20065 0.20402 0.21229 0.21761 Eigenvalues --- 2.49815 15.39938 16.80025 RFO step: Lambda=-4.20068277D-05 EMin= 5.80951142D-02 Quartic linear search produced a step of 1.07065. Iteration 1 RMS(Cart)= 0.00698441 RMS(Int)= 0.00001549 Iteration 2 RMS(Cart)= 0.00001585 RMS(Int)= 0.00000542 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000542 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95519 -0.00011 0.00199 0.00022 0.00221 3.95739 R2 4.29896 -0.00042 0.00400 -0.00100 0.00300 4.30196 R3 4.32842 -0.00150 -0.00234 0.00029 -0.00205 4.32637 R4 4.41167 -0.00206 -0.00172 0.00052 -0.00120 4.41047 R5 4.41561 -0.00310 -0.00265 0.00022 -0.00243 4.41318 R6 4.21048 0.00840 0.00788 0.00355 0.01143 4.22191 R7 3.96091 -0.00008 0.00141 0.00012 0.00153 3.96244 R8 4.30502 -0.00029 0.00197 0.00068 0.00265 4.30767 A1 2.10744 0.00114 -0.00968 0.00053 -0.00915 2.09829 A2 1.93766 -0.00038 0.00249 -0.00026 0.00222 1.93988 A3 1.90405 -0.00024 0.00270 0.00018 0.00287 1.90692 A4 1.94683 -0.00029 0.00198 -0.00017 0.00179 1.94862 A5 1.92147 -0.00036 0.00429 0.00023 0.00451 1.92598 A6 1.57146 -0.00028 0.00181 -0.00085 0.00096 1.57242 A7 1.59763 -0.00233 -0.00028 -0.00156 -0.00184 1.59579 A8 1.90317 0.00005 0.00326 0.00001 0.00327 1.90644 A9 1.91944 -0.00007 0.00493 0.00010 0.00502 1.92446 A10 1.93979 -0.00001 0.00214 -0.00041 0.00173 1.94152 A11 1.94930 0.00006 0.00196 -0.00028 0.00168 1.95097 A12 2.09076 0.00136 -0.00924 0.00140 -0.00784 2.08292 A13 1.54342 0.00251 0.00049 0.00159 0.00208 1.54550 A14 1.57067 0.00011 -0.00202 0.00082 -0.00120 1.56948 D1 -1.92939 0.00043 -0.00407 0.00017 -0.00391 -1.93330 D2 1.94910 -0.00057 0.00568 -0.00017 0.00552 1.95461 D3 -0.00028 -0.00001 -0.00005 -0.00003 -0.00008 -0.00037 D4 1.96068 -0.00054 0.00377 -0.00054 0.00324 1.96391 D5 -1.97252 0.00050 -0.00344 0.00052 -0.00294 -1.97546 D6 0.00030 0.00001 0.00006 0.00003 0.00009 0.00038 D7 0.00030 0.00001 0.00006 0.00003 0.00009 0.00038 D8 -1.97217 0.00091 -0.00270 0.00107 -0.00163 -1.97380 D9 1.98597 -0.00090 0.00299 -0.00089 0.00210 1.98807 D10 -0.00029 -0.00001 -0.00005 -0.00003 -0.00009 -0.00038 D11 1.93914 -0.00094 0.00375 -0.00076 0.00299 1.94213 D12 -1.95921 0.00109 -0.00569 0.00061 -0.00508 -1.96429 Item Value Threshold Converged? Maximum Force 0.008400 0.000450 NO RMS Force 0.001775 0.000300 NO Maximum Displacement 0.020572 0.001800 NO RMS Displacement 0.006988 0.001200 NO Predicted change in Energy=-3.330091D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.272935 -0.006451 -0.028838 2 13 0 2.954929 -0.037519 0.039977 3 17 0 -1.314314 -1.822801 0.014942 4 35 0 -1.408095 1.966477 0.008886 5 17 0 1.343405 -0.019980 -1.650158 6 17 0 1.377117 -0.025166 1.621663 7 17 0 4.010914 1.773687 0.006211 8 35 0 4.108135 -2.003599 0.010880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.228747 0.000000 3 Cl 2.094162 4.627558 0.000000 4 Br 2.276501 4.801348 3.790443 0.000000 5 Cl 2.289414 2.335354 3.617484 3.777459 0.000000 6 Cl 2.333919 2.234138 3.613426 3.784851 3.272000 7 Cl 4.639125 2.096833 6.425951 5.422438 3.616131 8 Br 4.814972 2.279518 5.425464 6.796345 3.786493 6 7 8 6 Cl 0.000000 7 Cl 3.575254 0.000000 8 Br 3.737282 3.778540 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 -1.509901 -0.596479 -0.028323 2 13 0 1.493168 0.587954 0.030838 3 17 0 -1.792174 -2.670986 0.019188 4 35 0 -3.303225 0.805238 0.012133 5 17 0 -0.011272 -0.003881 -1.654471 6 17 0 0.030579 0.008689 1.617237 7 17 0 1.790935 2.663197 -0.006701 8 35 0 3.300664 -0.800623 -0.001047 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6281696 0.2240939 0.1882068 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 823.0285511901 Hartrees. Warning! Br atom 4 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4225. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.53D-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 -0.000305 -0.000006 0.001099 Ang= -0.13 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41552891 A.U. after 9 cycles NFock= 9 Conv=0.71D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4225. 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 -0.000087603 0.000227927 0.000331779 2 13 0.006571738 -0.000220845 -0.007646830 3 17 0.000956560 -0.000054011 -0.000068199 4 35 0.001096066 -0.000258930 0.000024638 5 17 0.000873770 -0.000129038 0.004462299 6 17 -0.007186365 0.000151545 0.002947902 7 17 -0.001045634 0.000169044 0.000013087 8 35 -0.001178531 0.000114308 -0.000064675 ------------------------------------------------------------------- Cartesian Forces: Max 0.007646830 RMS 0.002796197 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007318390 RMS 0.001687070 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 -- RFO/linear search Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 DE= -5.28D-05 DEPred=-3.33D-05 R= 1.59D+00 TightC=F SS= 1.41D+00 RLast= 2.25D-02 DXNew= 3.8911D+00 6.7467D-02 Trust test= 1.59D+00 RLast= 2.25D-02 DXMaxT set to 2.31D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05903 0.09158 0.09982 0.12476 0.13931 Eigenvalues --- 0.14919 0.17102 0.18196 0.18446 0.19926 Eigenvalues --- 0.19954 0.20099 0.20571 0.21213 0.21928 Eigenvalues --- 1.41353 15.39898 16.79341 RFO step: Lambda=-6.52988922D-05 EMin= 5.90253701D-02 Quartic linear search produced a step of 1.13756. Iteration 1 RMS(Cart)= 0.00761968 RMS(Int)= 0.00001632 Iteration 2 RMS(Cart)= 0.00001727 RMS(Int)= 0.00000536 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000536 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95739 -0.00043 0.00251 -0.00014 0.00237 3.95977 R2 4.30196 -0.00077 0.00341 -0.00085 0.00256 4.30453 R3 4.32637 -0.00134 -0.00233 -0.00058 -0.00291 4.32346 R4 4.41047 -0.00226 -0.00137 -0.00028 -0.00164 4.40882 R5 4.41318 -0.00314 -0.00277 -0.00077 -0.00354 4.40964 R6 4.22191 0.00732 0.01300 0.00468 0.01767 4.23958 R7 3.96244 -0.00038 0.00174 -0.00040 0.00134 3.96378 R8 4.30767 -0.00069 0.00301 -0.00245 0.00056 4.30823 A1 2.09829 0.00166 -0.01041 0.00137 -0.00904 2.08925 A2 1.93988 -0.00053 0.00252 -0.00070 0.00181 1.94169 A3 1.90692 -0.00039 0.00327 -0.00004 0.00322 1.91014 A4 1.94862 -0.00042 0.00204 -0.00052 0.00151 1.95013 A5 1.92598 -0.00056 0.00513 0.00002 0.00514 1.93113 A6 1.57242 -0.00036 0.00109 -0.00070 0.00039 1.57281 A7 1.59579 -0.00215 -0.00210 -0.00182 -0.00391 1.59187 A8 1.90644 -0.00014 0.00372 -0.00018 0.00354 1.90998 A9 1.92446 -0.00033 0.00571 -0.00017 0.00554 1.93000 A10 1.94152 -0.00019 0.00197 -0.00083 0.00114 1.94266 A11 1.95097 -0.00012 0.00191 -0.00072 0.00119 1.95217 A12 2.08292 0.00189 -0.00892 0.00258 -0.00634 2.07657 A13 1.54550 0.00230 0.00236 0.00188 0.00426 1.54976 A14 1.56948 0.00021 -0.00136 0.00063 -0.00074 1.56874 D1 -1.93330 0.00064 -0.00445 0.00036 -0.00410 -1.93740 D2 1.95461 -0.00085 0.00628 -0.00043 0.00584 1.96046 D3 -0.00037 -0.00001 -0.00010 -0.00007 -0.00017 -0.00054 D4 1.96391 -0.00075 0.00368 -0.00094 0.00274 1.96666 D5 -1.97546 0.00070 -0.00335 0.00091 -0.00245 -1.97791 D6 0.00038 0.00001 0.00010 0.00008 0.00018 0.00056 D7 0.00038 0.00001 0.00010 0.00008 0.00018 0.00056 D8 -1.97380 0.00108 -0.00185 0.00171 -0.00014 -1.97394 D9 1.98807 -0.00108 0.00238 -0.00149 0.00089 1.98896 D10 -0.00038 -0.00001 -0.00010 -0.00008 -0.00017 -0.00055 D11 1.94213 -0.00112 0.00340 -0.00119 0.00221 1.94434 D12 -1.96429 0.00133 -0.00578 0.00105 -0.00473 -1.96902 Item Value Threshold Converged? Maximum Force 0.007318 0.000450 NO RMS Force 0.001687 0.000300 NO Maximum Displacement 0.021112 0.001800 NO RMS Displacement 0.007619 0.001200 NO Predicted change in Energy=-4.960660D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.273664 -0.005616 -0.026563 2 13 0 2.958953 -0.038567 0.036426 3 17 0 -1.324111 -1.818276 0.013462 4 35 0 -1.418490 1.963377 0.006229 5 17 0 1.342246 -0.019207 -1.646138 6 17 0 1.374434 -0.026496 1.624634 7 17 0 4.020480 1.770260 0.005141 8 35 0 4.119307 -2.000827 0.010373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.233399 0.000000 3 Cl 2.095418 4.638161 0.000000 4 Br 2.277857 4.813595 3.782837 0.000000 5 Cl 2.287876 2.333482 3.619446 3.779235 0.000000 6 Cl 2.333049 2.243491 3.617803 3.791999 3.270939 7 Cl 4.646980 2.097540 6.437571 5.442397 3.619648 8 Br 4.824980 2.279817 5.446480 6.810442 3.792481 6 7 8 6 Cl 0.000000 7 Cl 3.585059 0.000000 8 Br 3.746751 3.772386 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 -1.512806 -0.591083 -0.025985 2 13 0 1.499149 0.583694 0.027843 3 17 0 -1.811520 -2.664671 0.016216 4 35 0 -3.309137 0.809084 0.010909 5 17 0 -0.012878 -0.002237 -1.650132 6 17 0 0.028828 0.005120 1.620533 7 17 0 1.809597 2.657862 -0.005651 8 35 0 3.307396 -0.804432 -0.002353 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6294642 0.2229115 0.1874672 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 822.2466755731 Hartrees. Warning! Br atom 4 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4223. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.57D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000372 0.000010 0.001166 Ang= -0.14 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41560886 A.U. after 9 cycles NFock= 9 Conv=0.76D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4223. 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 -0.000787932 0.000159121 0.000747074 2 13 0.005905852 -0.000058526 -0.006439119 3 17 0.001337532 0.000093296 -0.000071356 4 35 0.001455252 -0.000368131 0.000051541 5 17 0.001164345 -0.000161956 0.004038417 6 17 -0.006202131 0.000176592 0.001745830 7 17 -0.001405288 0.000029032 0.000015625 8 35 -0.001467631 0.000130573 -0.000088012 ------------------------------------------------------------------- Cartesian Forces: Max 0.006439119 RMS 0.002457969 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005770995 RMS 0.001563272 Search for a local minimum. Step number 20 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 DE= -8.00D-05 DEPred=-4.96D-05 R= 1.61D+00 TightC=F SS= 1.41D+00 RLast= 2.62D-02 DXNew= 3.8911D+00 7.8658D-02 Trust test= 1.61D+00 RLast= 2.62D-02 DXMaxT set to 2.31D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05991 0.09193 0.09683 0.12465 0.13936 Eigenvalues --- 0.14715 0.17108 0.17904 0.18448 0.19920 Eigenvalues --- 0.19957 0.20116 0.20727 0.21203 0.22213 Eigenvalues --- 0.68928 15.40304 16.78912 RFO step: Lambda=-1.11304361D-04 EMin= 5.99054850D-02 Quartic linear search produced a step of 1.27400. Iteration 1 RMS(Cart)= 0.00790364 RMS(Int)= 0.00002452 Iteration 2 RMS(Cart)= 0.00002589 RMS(Int)= 0.00001107 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001107 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95977 -0.00075 0.00302 -0.00110 0.00193 3.96169 R2 4.30453 -0.00105 0.00326 -0.00382 -0.00055 4.30397 R3 4.32346 -0.00105 -0.00370 -0.00223 -0.00592 4.31753 R4 4.40882 -0.00251 -0.00209 -0.00185 -0.00395 4.40487 R5 4.40964 -0.00312 -0.00451 -0.00262 -0.00712 4.40252 R6 4.23958 0.00577 0.02252 0.00608 0.02859 4.26817 R7 3.96378 -0.00069 0.00170 -0.00134 0.00036 3.96414 R8 4.30823 -0.00086 0.00072 -0.00306 -0.00234 4.30589 A1 2.08925 0.00216 -0.01152 0.00366 -0.00787 2.08138 A2 1.94169 -0.00068 0.00231 -0.00169 0.00061 1.94230 A3 1.91014 -0.00055 0.00410 -0.00065 0.00345 1.91359 A4 1.95013 -0.00055 0.00192 -0.00140 0.00051 1.95064 A5 1.93113 -0.00079 0.00655 -0.00079 0.00576 1.93688 A6 1.57281 -0.00034 0.00050 -0.00028 0.00021 1.57303 A7 1.59187 -0.00177 -0.00499 -0.00201 -0.00699 1.58488 A8 1.90998 -0.00037 0.00451 -0.00091 0.00359 1.91358 A9 1.93000 -0.00061 0.00706 -0.00103 0.00601 1.93601 A10 1.94266 -0.00040 0.00145 -0.00191 -0.00045 1.94221 A11 1.95217 -0.00032 0.00152 -0.00167 -0.00014 1.95202 A12 2.07657 0.00237 -0.00808 0.00553 -0.00258 2.07400 A13 1.54976 0.00187 0.00542 0.00215 0.00760 1.55735 A14 1.56874 0.00024 -0.00094 0.00014 -0.00082 1.56793 D1 -1.93740 0.00083 -0.00522 0.00097 -0.00425 -1.94164 D2 1.96046 -0.00111 0.00745 -0.00132 0.00612 1.96658 D3 -0.00054 -0.00001 -0.00022 -0.00010 -0.00033 -0.00087 D4 1.96666 -0.00093 0.00350 -0.00191 0.00159 1.96824 D5 -1.97791 0.00087 -0.00312 0.00186 -0.00126 -1.97917 D6 0.00056 0.00001 0.00023 0.00011 0.00034 0.00090 D7 0.00056 0.00001 0.00023 0.00011 0.00034 0.00090 D8 -1.97394 0.00120 -0.00017 0.00311 0.00296 -1.97098 D9 1.98896 -0.00119 0.00113 -0.00275 -0.00165 1.98731 D10 -0.00055 -0.00001 -0.00022 -0.00011 -0.00033 -0.00088 D11 1.94434 -0.00124 0.00282 -0.00229 0.00052 1.94487 D12 -1.96902 0.00150 -0.00602 0.00224 -0.00378 -1.97281 Item Value Threshold Converged? Maximum Force 0.005771 0.000450 NO RMS Force 0.001563 0.000300 NO Maximum Displacement 0.018597 0.001800 NO RMS Displacement 0.007899 0.001200 NO Predicted change in Energy=-8.571960D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.274697 -0.004490 -0.022835 2 13 0 2.965728 -0.039835 0.030869 3 17 0 -1.333146 -1.813802 0.010686 4 35 0 -1.427165 1.959814 0.002051 5 17 0 1.340755 -0.018440 -1.638433 6 17 0 1.369747 -0.028081 1.629015 7 17 0 4.028786 1.768373 0.003218 8 35 0 4.129149 -1.998891 0.008992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.241063 0.000000 3 Cl 2.096437 4.650558 0.000000 4 Br 2.277563 4.826690 3.774797 0.000000 5 Cl 2.284741 2.329714 3.618380 3.777044 0.000000 6 Cl 2.330956 2.258620 3.621245 3.797559 3.267591 7 Cl 4.654427 2.097730 6.448438 5.459309 3.621219 8 Br 4.834511 2.278579 5.465430 6.822317 3.796226 6 7 8 6 Cl 0.000000 7 Cl 3.597354 0.000000 8 Br 3.758039 3.768604 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 -1.515949 -0.585799 -0.022109 2 13 0 1.507548 0.580775 0.023248 3 17 0 -1.829416 -2.658395 0.011535 4 35 0 -3.313559 0.812398 0.008537 5 17 0 -0.014776 -0.000190 -1.641856 6 17 0 0.025225 0.000340 1.625490 7 17 0 1.825722 2.654049 -0.004539 8 35 0 3.313398 -0.808493 -0.004408 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6307281 0.2219029 0.1868080 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 821.5601674154 Hartrees. Warning! Br atom 4 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4222. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.63D-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 -0.000488 0.000049 0.001078 Ang= -0.14 deg. Keep R1 ints in memory in canonical form, NReq=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.41574450 A.U. after 8 cycles NFock= 8 Conv=0.66D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4222. 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 -0.001295883 -0.000190758 0.001428142 2 13 0.004311711 0.000295684 -0.004540635 3 17 0.001604040 0.000143797 -0.000061776 4 35 0.001543035 -0.000102367 0.000097473 5 17 0.001633720 -0.000198986 0.003021380 6 17 -0.004649338 0.000202555 0.000149801 7 17 -0.001626519 -0.000068977 0.000019394 8 35 -0.001520766 -0.000080947 -0.000113778 ------------------------------------------------------------------- Cartesian Forces: Max 0.004649338 RMS 0.001899007 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003510662 RMS 0.001366823 Search for a local minimum. Step number 21 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 13 14 15 16 17 18 19 20 21 DE= -1.36D-04 DEPred=-8.57D-05 R= 1.58D+00 TightC=F SS= 1.41D+00 RLast= 3.59D-02 DXNew= 3.8911D+00 1.0755D-01 Trust test= 1.58D+00 RLast= 3.59D-02 DXMaxT set to 2.31D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 0 1 ITU= 0 Use linear search instead of GDIIS. Eigenvalues --- 0.06022 0.08821 0.09373 0.12571 0.13939 Eigenvalues --- 0.14582 0.17111 0.17843 0.18473 0.19897 Eigenvalues --- 0.19948 0.20123 0.20827 0.21205 0.22551 Eigenvalues --- 0.35583 15.41371 16.79127 RFO step: Lambda=-1.55111360D-04 EMin= 6.02231762D-02 Quartic linear search produced a step of 1.11122. Iteration 1 RMS(Cart)= 0.00651526 RMS(Int)= 0.00003648 Iteration 2 RMS(Cart)= 0.00003075 RMS(Int)= 0.00002173 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002173 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.96169 -0.00094 0.00214 -0.00217 -0.00003 3.96166 R2 4.30397 -0.00087 -0.00062 -0.00390 -0.00452 4.29945 R3 4.31753 -0.00039 -0.00658 -0.00352 -0.01009 4.30744 R4 4.40487 -0.00274 -0.00439 -0.00337 -0.00778 4.39708 R5 4.40252 -0.00291 -0.00791 -0.00403 -0.01192 4.39060 R6 4.26817 0.00351 0.03177 0.00367 0.03543 4.30360 R7 3.96414 -0.00089 0.00040 -0.00237 -0.00197 3.96216 R8 4.30589 -0.00070 -0.00260 -0.00419 -0.00679 4.29910 A1 2.08138 0.00256 -0.00874 0.00864 -0.00012 2.08127 A2 1.94230 -0.00080 0.00068 -0.00333 -0.00266 1.93964 A3 1.91359 -0.00070 0.00383 -0.00213 0.00169 1.91528 A4 1.95064 -0.00065 0.00056 -0.00273 -0.00218 1.94846 A5 1.93688 -0.00101 0.00640 -0.00307 0.00333 1.94022 A6 1.57303 -0.00025 0.00024 -0.00001 0.00020 1.57323 A7 1.58488 -0.00110 -0.00777 -0.00150 -0.00926 1.57562 A8 1.91358 -0.00059 0.00399 -0.00247 0.00148 1.91505 A9 1.93601 -0.00090 0.00668 -0.00343 0.00321 1.93923 A10 1.94221 -0.00061 -0.00050 -0.00338 -0.00389 1.93832 A11 1.95202 -0.00052 -0.00016 -0.00305 -0.00320 1.94882 A12 2.07400 0.00267 -0.00287 0.01043 0.00753 2.08153 A13 1.55735 0.00112 0.00844 0.00163 0.01013 1.56748 A14 1.56793 0.00022 -0.00091 -0.00012 -0.00107 1.56685 D1 -1.94164 0.00097 -0.00472 0.00270 -0.00201 -1.94365 D2 1.96658 -0.00133 0.00680 -0.00393 0.00286 1.96943 D3 -0.00087 -0.00001 -0.00037 -0.00012 -0.00049 -0.00136 D4 1.96824 -0.00105 0.00176 -0.00378 -0.00202 1.96622 D5 -1.97917 0.00099 -0.00140 0.00360 0.00220 -1.97697 D6 0.00090 0.00001 0.00037 0.00012 0.00049 0.00139 D7 0.00090 0.00001 0.00037 0.00012 0.00050 0.00139 D8 -1.97098 0.00119 0.00329 0.00476 0.00807 -1.96291 D9 1.98731 -0.00119 -0.00183 -0.00447 -0.00633 1.98098 D10 -0.00088 -0.00001 -0.00037 -0.00012 -0.00049 -0.00136 D11 1.94487 -0.00122 0.00058 -0.00401 -0.00340 1.94147 D12 -1.97281 0.00155 -0.00421 0.00486 0.00063 -1.97218 Item Value Threshold Converged? Maximum Force 0.003511 0.000450 NO RMS Force 0.001367 0.000300 NO Maximum Displacement 0.021405 0.001800 NO RMS Displacement 0.006520 0.001200 NO Predicted change in Energy=-1.222545D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.275039 -0.003635 -0.018136 2 13 0 2.973900 -0.040786 0.024063 3 17 0 -1.333934 -1.812809 0.006649 4 35 0 -1.426461 1.958609 -0.002911 5 17 0 1.339477 -0.018345 -1.627106 6 17 0 1.363217 -0.029291 1.634023 7 17 0 4.028476 1.771231 0.000531 8 35 0 4.129521 -2.000325 0.006449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.249426 0.000000 3 Cl 2.096422 4.658090 0.000000 4 Br 2.275171 4.833372 3.772564 0.000000 5 Cl 2.279400 2.323404 3.610593 3.767860 0.000000 6 Cl 2.326837 2.277368 3.619932 3.796525 3.261235 7 Cl 4.655184 2.096686 6.449870 5.458156 3.616975 8 Br 4.836065 2.274986 5.466672 6.822182 3.792241 6 7 8 6 Cl 0.000000 7 Cl 3.607462 0.000000 8 Br 3.766485 3.772914 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 -1.516703 -0.584571 -0.017201 2 13 0 1.515532 0.582944 0.017757 3 17 0 -1.831008 -2.657170 0.005850 4 35 0 -3.312374 0.812383 0.004971 5 17 0 -0.015955 0.001170 -1.629753 6 17 0 0.019537 -0.004368 1.631283 7 17 0 1.824776 2.656584 -0.004025 8 35 0 3.314096 -0.809941 -0.006807 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6309538 0.2219231 0.1867397 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 821.5685937974 Hartrees. Warning! Br atom 4 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4225. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.67D-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 -0.000435 0.000119 0.000089 Ang= -0.05 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41593024 A.U. after 10 cycles NFock= 10 Conv=0.60D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4225. 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 -0.001366256 -0.000703716 0.002335875 2 13 0.001787919 0.000814473 -0.002248386 3 17 0.001451014 0.000011363 -0.000036955 4 35 0.001134356 0.000514661 0.000143410 5 17 0.002223181 -0.000216750 0.001203043 6 17 -0.002771567 0.000217342 -0.001299588 7 17 -0.001407128 -0.000036536 0.000027093 8 35 -0.001051519 -0.000600837 -0.000124491 ------------------------------------------------------------------- Cartesian Forces: Max 0.002771567 RMS 0.001286653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002712877 RMS 0.001095108 Search for a local minimum. Step number 22 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 13 14 15 16 17 18 19 20 21 22 DE= -1.86D-04 DEPred=-1.22D-04 R= 1.52D+00 TightC=F SS= 1.41D+00 RLast= 4.56D-02 DXNew= 3.8911D+00 1.3681D-01 Trust test= 1.52D+00 RLast= 4.56D-02 DXMaxT set to 2.31D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 0 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05970 0.07826 0.09262 0.12607 0.13910 Eigenvalues --- 0.13947 0.17095 0.18205 0.18508 0.19766 Eigenvalues --- 0.19907 0.20108 0.20757 0.21229 0.22182 Eigenvalues --- 0.23562 15.43093 16.79813 RFO step: Lambda=-1.32944162D-04 EMin= 5.96957605D-02 Quartic linear search produced a step of 0.88853. Iteration 1 RMS(Cart)= 0.01095859 RMS(Int)= 0.00006087 Iteration 2 RMS(Cart)= 0.00005443 RMS(Int)= 0.00002979 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002979 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.96166 -0.00075 -0.00003 -0.00222 -0.00224 3.95942 R2 4.29945 -0.00013 -0.00402 -0.00105 -0.00507 4.29438 R3 4.30744 0.00082 -0.00897 -0.00178 -0.01075 4.29669 R4 4.39708 -0.00271 -0.00692 -0.00236 -0.00930 4.38779 R5 4.39060 -0.00231 -0.01060 -0.00199 -0.01257 4.37803 R6 4.30360 0.00109 0.03148 -0.00561 0.02587 4.32947 R7 3.96216 -0.00074 -0.00175 -0.00199 -0.00375 3.95842 R8 4.29910 -0.00001 -0.00603 -0.00022 -0.00626 4.29284 A1 2.08127 0.00246 -0.00010 0.01235 0.01223 2.09350 A2 1.93964 -0.00077 -0.00236 -0.00382 -0.00619 1.93346 A3 1.91528 -0.00070 0.00151 -0.00345 -0.00195 1.91333 A4 1.94846 -0.00061 -0.00193 -0.00311 -0.00504 1.94342 A5 1.94022 -0.00107 0.00296 -0.00571 -0.00274 1.93747 A6 1.57323 -0.00008 0.00018 -0.00009 0.00007 1.57330 A7 1.57562 -0.00023 -0.00823 0.00070 -0.00754 1.56808 A8 1.91505 -0.00065 0.00131 -0.00368 -0.00245 1.91261 A9 1.93923 -0.00100 0.00286 -0.00593 -0.00315 1.93608 A10 1.93832 -0.00068 -0.00346 -0.00349 -0.00698 1.93134 A11 1.94882 -0.00060 -0.00285 -0.00324 -0.00612 1.94270 A12 2.08153 0.00238 0.00669 0.01209 0.01876 2.10028 A13 1.56748 0.00014 0.00900 -0.00078 0.00829 1.57577 A14 1.56685 0.00017 -0.00095 0.00017 -0.00082 1.56603 D1 -1.94365 0.00091 -0.00178 0.00436 0.00258 -1.94107 D2 1.96943 -0.00131 0.00254 -0.00678 -0.00425 1.96519 D3 -0.00136 0.00000 -0.00044 0.00001 -0.00044 -0.00180 D4 1.96622 -0.00096 -0.00180 -0.00467 -0.00647 1.95975 D5 -1.97697 0.00088 0.00196 0.00438 0.00634 -1.97063 D6 0.00139 0.00000 0.00044 -0.00001 0.00043 0.00182 D7 0.00139 0.00000 0.00044 -0.00001 0.00043 0.00183 D8 -1.96291 0.00093 0.00717 0.00403 0.01119 -1.95173 D9 1.98098 -0.00092 -0.00563 -0.00425 -0.00987 1.97111 D10 -0.00136 0.00000 -0.00043 0.00001 -0.00043 -0.00179 D11 1.94147 -0.00091 -0.00302 -0.00423 -0.00719 1.93428 D12 -1.97218 0.00129 0.00056 0.00672 0.00723 -1.96495 Item Value Threshold Converged? Maximum Force 0.002713 0.000450 NO RMS Force 0.001095 0.000300 NO Maximum Displacement 0.026603 0.001800 NO RMS Displacement 0.010956 0.001200 NO Predicted change in Energy=-1.153483D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.274252 -0.003905 -0.014791 2 13 0 2.979524 -0.040418 0.019166 3 17 0 -1.321595 -1.818503 0.002988 4 35 0 -1.412383 1.963018 -0.005964 5 17 0 1.339199 -0.019471 -1.616758 6 17 0 1.357373 -0.028965 1.637016 7 17 0 4.015256 1.780187 -0.001704 8 35 0 4.116034 -2.007296 0.003611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.254158 0.000000 3 Cl 2.095235 4.654189 0.000000 4 Br 2.272489 4.827342 3.782621 0.000000 5 Cl 2.273712 2.316754 3.597210 3.754481 0.000000 6 Cl 2.321916 2.291058 3.612390 3.786677 3.253838 7 Cl 4.645755 2.094703 6.436814 5.430719 3.606723 8 Br 4.825819 2.271675 5.440906 6.806385 3.779928 6 7 8 6 Cl 0.000000 7 Cl 3.608709 0.000000 8 Br 3.767230 3.788827 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 -1.513206 -0.591122 -0.013731 2 13 0 1.517907 0.592574 0.013940 3 17 0 -1.805368 -2.665827 0.002014 4 35 0 -3.304656 0.806976 0.001636 5 17 0 -0.015326 0.000373 -1.618802 6 17 0 0.013539 -0.006012 1.634902 7 17 0 1.797046 2.668509 -0.004860 8 35 0 3.307820 -0.806079 -0.008151 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6291249 0.2233968 0.1875032 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 822.5135879634 Hartrees. Warning! Br atom 4 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4220. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.68D-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 -0.000061 0.000173 -0.001642 Ang= -0.19 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41609075 A.U. after 10 cycles NFock= 10 Conv=0.57D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4220. 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 -0.000974382 -0.000963411 0.003099282 2 13 -0.000538467 0.001011486 -0.000555396 3 17 0.000800155 -0.000188716 -0.000013976 4 35 0.000391318 0.000969938 0.000147869 5 17 0.002663794 -0.000192079 -0.000820265 6 17 -0.001344535 0.000195852 -0.001798882 7 17 -0.000704073 0.000071958 0.000039694 8 35 -0.000293810 -0.000905030 -0.000098324 ------------------------------------------------------------------- Cartesian Forces: Max 0.003099282 RMS 0.001103057 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002311402 RMS 0.000829966 Search for a local minimum. Step number 23 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 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 DE= -1.61D-04 DEPred=-1.15D-04 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 4.85D-02 DXNew= 3.8911D+00 1.4549D-01 Trust test= 1.39D+00 RLast= 4.85D-02 DXMaxT set to 2.31D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05952 0.06761 0.09250 0.11024 0.13557 Eigenvalues --- 0.13934 0.17061 0.17669 0.18518 0.19264 Eigenvalues --- 0.19862 0.19966 0.20538 0.21160 0.21278 Eigenvalues --- 0.23426 15.44787 16.79825 RFO step: Lambda=-6.17627653D-05 EMin= 5.95215676D-02 Quartic linear search produced a step of 0.53252. Iteration 1 RMS(Cart)= 0.01164593 RMS(Int)= 0.00004774 Iteration 2 RMS(Cart)= 0.00004367 RMS(Int)= 0.00001661 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001661 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95942 -0.00024 -0.00119 -0.00074 -0.00194 3.95748 R2 4.29438 0.00065 -0.00270 0.00287 0.00018 4.29456 R3 4.29669 0.00216 -0.00572 0.00170 -0.00402 4.29267 R4 4.38779 -0.00231 -0.00495 0.00070 -0.00426 4.38353 R5 4.37803 -0.00144 -0.00669 0.00194 -0.00475 4.37328 R6 4.32947 -0.00034 0.01378 -0.01148 0.00229 4.33176 R7 3.95842 -0.00029 -0.00200 -0.00024 -0.00224 3.95618 R8 4.29284 0.00064 -0.00333 0.00348 0.00014 4.29299 A1 2.09350 0.00160 0.00651 0.00880 0.01532 2.10881 A2 1.93346 -0.00049 -0.00329 -0.00200 -0.00530 1.92816 A3 1.91333 -0.00047 -0.00104 -0.00275 -0.00379 1.90954 A4 1.94342 -0.00039 -0.00269 -0.00164 -0.00434 1.93908 A5 1.93747 -0.00084 -0.00146 -0.00526 -0.00673 1.93074 A6 1.57330 0.00012 0.00004 0.00012 0.00014 1.57344 A7 1.56808 0.00048 -0.00401 0.00284 -0.00119 1.56689 A8 1.91261 -0.00042 -0.00130 -0.00255 -0.00389 1.90871 A9 1.93608 -0.00076 -0.00167 -0.00502 -0.00673 1.92935 A10 1.93134 -0.00050 -0.00372 -0.00143 -0.00517 1.92617 A11 1.94270 -0.00046 -0.00326 -0.00148 -0.00477 1.93793 A12 2.10028 0.00135 0.00999 0.00632 0.01631 2.11659 A13 1.57577 -0.00068 0.00441 -0.00313 0.00131 1.57708 A14 1.56603 0.00009 -0.00044 0.00018 -0.00026 1.56577 D1 -1.94107 0.00053 0.00137 0.00337 0.00473 -1.93635 D2 1.96519 -0.00092 -0.00226 -0.00579 -0.00804 1.95715 D3 -0.00180 0.00000 -0.00023 0.00015 -0.00009 -0.00189 D4 1.95975 -0.00056 -0.00344 -0.00265 -0.00609 1.95366 D5 -1.97063 0.00051 0.00337 0.00246 0.00582 -1.96481 D6 0.00182 0.00000 0.00023 -0.00014 0.00008 0.00191 D7 0.00183 0.00000 0.00023 -0.00015 0.00009 0.00191 D8 -1.95173 0.00041 0.00596 0.00066 0.00660 -1.94513 D9 1.97111 -0.00042 -0.00526 -0.00137 -0.00660 1.96451 D10 -0.00179 0.00000 -0.00023 0.00014 -0.00008 -0.00187 D11 1.93428 -0.00033 -0.00383 -0.00167 -0.00546 1.92881 D12 -1.96495 0.00070 0.00385 0.00463 0.00845 -1.95650 Item Value Threshold Converged? Maximum Force 0.002311 0.000450 NO RMS Force 0.000830 0.000300 NO Maximum Displacement 0.030640 0.001800 NO RMS Displacement 0.011646 0.001200 NO Predicted change in Energy=-5.363399D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.273149 -0.005250 -0.014874 2 13 0 2.979482 -0.038928 0.018926 3 17 0 -1.306040 -1.826944 0.001957 4 35 0 -1.396253 1.970395 -0.005184 5 17 0 1.339899 -0.021141 -1.614221 6 17 0 1.355546 -0.027316 1.636703 7 17 0 3.999851 1.788974 -0.002061 8 35 0 4.099820 -2.015141 0.002317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.252981 0.000000 3 Cl 2.094210 4.643596 0.000000 4 Br 2.272582 4.815082 3.798417 0.000000 5 Cl 2.271583 2.314242 3.588028 3.747232 0.000000 6 Cl 2.319664 2.292270 3.604871 3.776114 3.250967 7 Cl 4.634430 2.093518 6.420854 5.399154 3.598739 8 Br 4.812777 2.271751 5.409135 6.789063 3.769137 6 7 8 6 Cl 0.000000 7 Cl 3.602333 0.000000 8 Br 3.762141 3.805431 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 -1.508088 -0.600952 -0.013885 2 13 0 1.513729 0.603098 0.013868 3 17 0 -1.771753 -2.678435 0.002308 4 35 0 -3.297300 0.800168 0.000635 5 17 0 -0.013427 -0.002134 -1.616225 6 17 0 0.010663 -0.003825 1.634652 7 17 0 1.763445 2.681571 -0.006450 8 35 0 3.300583 -0.799594 -0.007567 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6264298 0.2250968 0.1884111 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 823.4967973207 Hartrees. Warning! Br atom 4 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4227. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.66D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000335 0.000124 -0.002211 Ang= 0.26 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=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41616094 A.U. after 9 cycles NFock= 9 Conv=0.57D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4227. 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 -0.000599283 -0.000662553 0.003266429 2 13 -0.001235527 0.000665519 -0.000294838 3 17 0.000204715 -0.000199790 -0.000011720 4 35 -0.000000854 0.000701395 0.000105007 5 17 0.002694611 -0.000138123 -0.001639963 6 17 -0.001047511 0.000148279 -0.001416809 7 17 -0.000105200 0.000083222 0.000045936 8 35 0.000089050 -0.000597950 -0.000054044 ------------------------------------------------------------------- Cartesian Forces: Max 0.003266429 RMS 0.001072256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002692769 RMS 0.000665071 Search for a local minimum. Step number 24 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 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 DE= -7.02D-05 DEPred=-5.36D-05 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 3.37D-02 DXNew= 3.8911D+00 1.0118D-01 Trust test= 1.31D+00 RLast= 3.37D-02 DXMaxT set to 2.31D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 ITU= 0 0 1 0 Eigenvalues --- 0.05733 0.06251 0.09221 0.09574 0.13863 Eigenvalues --- 0.13932 0.16807 0.17168 0.18504 0.19018 Eigenvalues --- 0.19841 0.19892 0.20712 0.20903 0.21313 Eigenvalues --- 0.23268 15.45355 16.74650 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 RFO step: Lambda=-1.18850644D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.44537 -0.44537 Iteration 1 RMS(Cart)= 0.00691367 RMS(Int)= 0.00001329 Iteration 2 RMS(Cart)= 0.00001414 RMS(Int)= 0.00000358 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000358 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95748 0.00007 -0.00086 0.00051 -0.00036 3.95713 R2 4.29456 0.00061 0.00008 0.00271 0.00279 4.29735 R3 4.29267 0.00269 -0.00179 0.00232 0.00053 4.29320 R4 4.38353 -0.00190 -0.00190 0.00165 -0.00025 4.38328 R5 4.37328 -0.00095 -0.00211 0.00254 0.00042 4.37371 R6 4.33176 -0.00030 0.00102 -0.00706 -0.00604 4.32573 R7 3.95618 0.00002 -0.00100 0.00078 -0.00022 3.95596 R8 4.29299 0.00057 0.00006 0.00295 0.00301 4.29600 A1 2.10881 0.00062 0.00682 0.00205 0.00887 2.11769 A2 1.92816 -0.00018 -0.00236 -0.00008 -0.00245 1.92571 A3 1.90954 -0.00015 -0.00169 -0.00083 -0.00252 1.90702 A4 1.93908 -0.00014 -0.00193 -0.00019 -0.00213 1.93695 A5 1.93074 -0.00046 -0.00300 -0.00237 -0.00537 1.92537 A6 1.57344 0.00016 0.00006 0.00099 0.00105 1.57449 A7 1.56689 0.00061 -0.00053 0.00292 0.00239 1.56928 A8 1.90871 -0.00011 -0.00173 -0.00034 -0.00208 1.90663 A9 1.92935 -0.00038 -0.00300 -0.00177 -0.00478 1.92457 A10 1.92617 -0.00022 -0.00230 0.00030 -0.00200 1.92417 A11 1.93793 -0.00022 -0.00213 0.00008 -0.00205 1.93588 A12 2.11659 0.00036 0.00726 -0.00035 0.00692 2.12351 A13 1.57708 -0.00084 0.00058 -0.00314 -0.00256 1.57453 A14 1.56577 0.00007 -0.00012 -0.00077 -0.00088 1.56489 D1 -1.93635 0.00014 0.00211 0.00065 0.00275 -1.93360 D2 1.95715 -0.00045 -0.00358 -0.00204 -0.00562 1.95153 D3 -0.00189 0.00001 -0.00004 0.00014 0.00010 -0.00179 D4 1.95366 -0.00016 -0.00271 0.00003 -0.00268 1.95099 D5 -1.96481 0.00016 0.00259 0.00004 0.00262 -1.96219 D6 0.00191 -0.00001 0.00004 -0.00014 -0.00010 0.00181 D7 0.00191 -0.00001 0.00004 -0.00014 -0.00010 0.00181 D8 -1.94513 0.00001 0.00294 -0.00152 0.00142 -1.94371 D9 1.96451 -0.00005 -0.00294 0.00086 -0.00207 1.96244 D10 -0.00187 0.00001 -0.00004 0.00014 0.00010 -0.00177 D11 1.92881 0.00010 -0.00243 0.00096 -0.00147 1.92735 D12 -1.95650 0.00019 0.00376 0.00084 0.00459 -1.95190 Item Value Threshold Converged? Maximum Force 0.002693 0.000450 NO RMS Force 0.000665 0.000300 NO Maximum Displacement 0.017804 0.001800 NO RMS Displacement 0.006919 0.001200 NO Predicted change in Energy=-1.477988D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.272009 -0.006558 -0.016173 2 13 0 2.976846 -0.037566 0.020242 3 17 0 -1.296865 -1.832551 0.002294 4 35 0 -1.386831 1.975446 -0.003249 5 17 0 1.340487 -0.022387 -1.616478 6 17 0 1.355667 -0.025796 1.636259 7 17 0 3.991383 1.793440 -0.001507 8 35 0 4.090479 -2.019381 0.002175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.249207 0.000000 3 Cl 2.094021 4.635396 0.000000 4 Br 2.274057 4.805668 3.809064 0.000000 5 Cl 2.271865 2.314466 3.585073 3.745946 0.000000 6 Cl 2.319532 2.289076 3.601407 3.770179 3.252774 7 Cl 4.627820 2.093404 6.411973 5.381293 3.596193 8 Br 4.804487 2.273345 5.390583 6.779352 3.764370 6 7 8 6 Cl 0.000000 7 Cl 3.597067 0.000000 8 Br 3.758166 3.814111 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 -1.504335 -0.607341 -0.015315 2 13 0 1.508548 0.608787 0.014925 3 17 0 -1.751337 -2.686653 0.003997 4 35 0 -3.293440 0.796288 0.000910 5 17 0 -0.011994 -0.004426 -1.618682 6 17 0 0.009774 -0.001201 1.634017 7 17 0 1.744092 2.688775 -0.007646 8 35 0 3.296473 -0.795124 -0.006441 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6245338 0.2260597 0.1889414 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 823.9346010474 Hartrees. Warning! Br atom 4 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.63D-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 0.000349 0.000060 -0.001358 Ang= 0.16 deg. Keep R1 ints in memory in canonical form, NReq=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.41617903 A.U. after 8 cycles NFock= 8 Conv=0.24D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. 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 -0.000538495 -0.000278275 0.003163880 2 13 -0.000950429 0.000267281 -0.000601557 3 17 -0.000027082 -0.000060931 -0.000020193 4 35 -0.000028957 0.000210829 0.000057508 5 17 0.002571907 -0.000093773 -0.001505758 6 17 -0.001231967 0.000106725 -0.001111109 7 17 0.000106218 -0.000002721 0.000041320 8 35 0.000098804 -0.000149135 -0.000024091 ------------------------------------------------------------------- Cartesian Forces: Max 0.003163880 RMS 0.000988848 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002642082 RMS 0.000582284 Search for a local minimum. Step number 25 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 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 DE= -1.81D-05 DEPred=-1.48D-05 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 1.89D-02 DXNew= 3.8911D+00 5.6798D-02 Trust test= 1.22D+00 RLast= 1.89D-02 DXMaxT set to 2.31D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 ITU= 1 0 0 1 0 Eigenvalues --- 0.05746 0.06314 0.09073 0.09298 0.13922 Eigenvalues --- 0.14026 0.15708 0.17112 0.18233 0.18898 Eigenvalues --- 0.19816 0.19860 0.20399 0.20862 0.21320 Eigenvalues --- 0.23245 15.45067 16.50379 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 RFO step: Lambda=-3.87027141D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.52074 -0.72202 0.20128 Iteration 1 RMS(Cart)= 0.00177666 RMS(Int)= 0.00000269 Iteration 2 RMS(Cart)= 0.00000133 RMS(Int)= 0.00000246 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000246 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95713 0.00006 0.00020 -0.00001 0.00019 3.95732 R2 4.29735 0.00020 0.00142 0.00008 0.00150 4.29884 R3 4.29320 0.00264 0.00109 -0.00041 0.00067 4.29388 R4 4.38328 -0.00173 0.00073 -0.00062 0.00011 4.38339 R5 4.37371 -0.00087 0.00118 -0.00069 0.00049 4.37420 R6 4.32573 0.00013 -0.00360 0.00081 -0.00279 4.32294 R7 3.95596 0.00005 0.00034 -0.00006 0.00027 3.95623 R8 4.29600 0.00018 0.00154 0.00005 0.00159 4.29759 A1 2.11769 0.00009 0.00154 0.00011 0.00165 2.11933 A2 1.92571 0.00000 -0.00021 -0.00007 -0.00028 1.92543 A3 1.90702 0.00005 -0.00055 0.00032 -0.00023 1.90679 A4 1.93695 0.00000 -0.00023 -0.00014 -0.00037 1.93658 A5 1.92537 -0.00017 -0.00144 -0.00068 -0.00212 1.92325 A6 1.57449 0.00001 0.00052 0.00058 0.00109 1.57559 A7 1.56928 0.00038 0.00148 0.00031 0.00179 1.57107 A8 1.90663 0.00007 -0.00030 0.00065 0.00036 1.90699 A9 1.92457 -0.00013 -0.00113 -0.00019 -0.00132 1.92325 A10 1.92417 -0.00004 0.00000 0.00001 0.00001 1.92418 A11 1.93588 -0.00005 -0.00011 -0.00008 -0.00018 1.93570 A12 2.12351 -0.00010 0.00032 -0.00046 -0.00014 2.12337 A13 1.57453 -0.00058 -0.00159 -0.00029 -0.00189 1.57264 A14 1.56489 0.00019 -0.00041 -0.00059 -0.00100 1.56389 D1 -1.93360 -0.00005 0.00048 -0.00052 -0.00004 -1.93364 D2 1.95153 -0.00018 -0.00131 -0.00048 -0.00179 1.94974 D3 -0.00179 0.00001 0.00007 0.00003 0.00010 -0.00168 D4 1.95099 0.00000 -0.00017 0.00015 -0.00002 1.95096 D5 -1.96219 0.00001 0.00019 -0.00001 0.00019 -1.96200 D6 0.00181 -0.00001 -0.00007 -0.00004 -0.00010 0.00170 D7 0.00181 -0.00001 -0.00007 -0.00004 -0.00010 0.00171 D8 -1.94371 -0.00012 -0.00059 -0.00025 -0.00083 -1.94454 D9 1.96244 0.00007 0.00025 -0.00002 0.00022 1.96266 D10 -0.00177 0.00001 0.00007 0.00003 0.00010 -0.00167 D11 1.92735 0.00023 0.00034 0.00086 0.00119 1.92854 D12 -1.95190 -0.00001 0.00069 0.00013 0.00082 -1.95108 Item Value Threshold Converged? Maximum Force 0.002642 0.000450 NO RMS Force 0.000582 0.000300 NO Maximum Displacement 0.004635 0.001800 NO RMS Displacement 0.001777 0.001200 NO Predicted change in Energy=-1.925636D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.271277 -0.007314 -0.016828 2 13 0 2.974956 -0.036836 0.020681 3 17 0 -1.295075 -1.834009 0.002475 4 35 0 -1.384379 1.976554 -0.002137 5 17 0 1.340523 -0.023057 -1.618341 6 17 0 1.355628 -0.024920 1.636462 7 17 0 3.990287 1.793895 -0.001029 8 35 0 4.088494 -2.019665 0.002281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.246583 0.000000 3 Cl 2.094123 4.632853 0.000000 4 Br 2.274850 4.801880 3.811613 0.000000 5 Cl 2.272221 2.314725 3.585103 3.746417 0.000000 6 Cl 2.319590 2.287600 3.601242 3.768095 3.254838 7 Cl 4.626611 2.093549 6.410675 5.377769 3.596980 8 Br 4.801825 2.274185 5.386769 6.776586 3.763536 6 7 8 6 Cl 0.000000 7 Cl 3.595955 0.000000 8 Br 3.757408 3.814826 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 -1.503019 -0.608838 -0.016036 2 13 0 1.506094 0.609589 0.015154 3 17 0 -1.747450 -2.688541 0.004969 4 35 0 -3.292144 0.796038 0.001134 5 17 0 -0.011545 -0.005846 -1.620683 6 17 0 0.009163 0.000183 1.634083 7 17 0 1.741154 2.689769 -0.008241 8 35 0 3.295217 -0.794163 -0.005726 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6239931 0.2262857 0.1890829 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 823.9849484825 Hartrees. Warning! Br atom 4 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.62D-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 0.000199 0.000029 -0.000222 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.41618209 A.U. after 7 cycles NFock= 7 Conv=0.53D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. 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 -0.000663376 -0.000111661 0.003110740 2 13 -0.000621160 0.000102080 -0.000746455 3 17 -0.000026773 0.000013661 -0.000025530 4 35 0.000023383 0.000003813 0.000029843 5 17 0.002516654 -0.000070638 -0.001290898 6 17 -0.001327259 0.000080637 -0.001092829 7 17 0.000078212 -0.000037295 0.000030185 8 35 0.000020319 0.000019403 -0.000015056 ------------------------------------------------------------------- Cartesian Forces: Max 0.003110740 RMS 0.000958786 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002552814 RMS 0.000560770 Search for a local minimum. Step number 26 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 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 DE= -3.06D-06 DEPred=-1.93D-06 R= 1.59D+00 TightC=F SS= 1.41D+00 RLast= 6.15D-03 DXNew= 3.8911D+00 1.8459D-02 Trust test= 1.59D+00 RLast= 6.15D-03 DXMaxT set to 2.31D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 0 1 0 0 1 0 Eigenvalues --- 0.05774 0.06333 0.08939 0.09269 0.12263 Eigenvalues --- 0.13780 0.13953 0.17091 0.17865 0.19358 Eigenvalues --- 0.19785 0.19864 0.20571 0.20876 0.21321 Eigenvalues --- 0.24060 13.79929 15.46069 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 RFO step: Lambda=-3.26630157D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.38351 -1.88179 0.68400 -0.18572 Iteration 1 RMS(Cart)= 0.00123180 RMS(Int)= 0.00000240 Iteration 2 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000227 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95732 0.00000 0.00009 -0.00010 -0.00001 3.95731 R2 4.29884 -0.00001 0.00072 0.00002 0.00074 4.29958 R3 4.29388 0.00255 -0.00008 0.00035 0.00027 4.29414 R4 4.38339 -0.00170 -0.00052 0.00001 -0.00051 4.38288 R5 4.37420 -0.00090 -0.00042 0.00009 -0.00033 4.37387 R6 4.32294 0.00029 -0.00043 -0.00004 -0.00046 4.32247 R7 3.95623 0.00000 0.00007 -0.00005 0.00002 3.95626 R8 4.29759 -0.00001 0.00072 0.00005 0.00077 4.29836 A1 2.11933 -0.00001 0.00071 0.00020 0.00091 2.12024 A2 1.92543 0.00003 -0.00015 0.00000 -0.00016 1.92527 A3 1.90679 0.00010 0.00023 0.00047 0.00070 1.90749 A4 1.93658 0.00003 -0.00026 0.00001 -0.00025 1.93634 A5 1.92325 -0.00006 -0.00150 -0.00051 -0.00201 1.92124 A6 1.57559 -0.00014 0.00102 -0.00031 0.00070 1.57629 A7 1.57107 0.00019 0.00107 -0.00024 0.00083 1.57190 A8 1.90699 0.00008 0.00081 0.00057 0.00138 1.90837 A9 1.92325 -0.00006 -0.00070 -0.00029 -0.00099 1.92226 A10 1.92418 0.00000 0.00005 0.00013 0.00017 1.92435 A11 1.93570 -0.00001 -0.00011 0.00008 -0.00004 1.93566 A12 2.12337 -0.00011 -0.00062 -0.00023 -0.00085 2.12253 A13 1.57264 -0.00038 -0.00110 0.00022 -0.00087 1.57177 A14 1.56389 0.00032 -0.00099 0.00033 -0.00066 1.56323 D1 -1.93364 -0.00005 -0.00055 -0.00033 -0.00088 -1.93452 D2 1.94974 -0.00011 -0.00117 -0.00063 -0.00180 1.94794 D3 -0.00168 0.00001 0.00008 0.00005 0.00013 -0.00156 D4 1.95096 -0.00001 0.00017 -0.00010 0.00007 1.95103 D5 -1.96200 0.00002 0.00003 0.00014 0.00017 -1.96183 D6 0.00170 -0.00001 -0.00008 -0.00005 -0.00013 0.00157 D7 0.00171 -0.00001 -0.00008 -0.00005 -0.00013 0.00158 D8 -1.94454 -0.00009 -0.00063 -0.00017 -0.00081 -1.94535 D9 1.96266 0.00005 0.00011 -0.00011 0.00001 1.96267 D10 -0.00167 0.00001 0.00008 0.00005 0.00013 -0.00155 D11 1.92854 0.00016 0.00137 0.00059 0.00196 1.93050 D12 -1.95108 -0.00001 0.00042 0.00045 0.00086 -1.95022 Item Value Threshold Converged? Maximum Force 0.002553 0.000450 NO RMS Force 0.000561 0.000300 NO Maximum Displacement 0.003382 0.001800 NO RMS Displacement 0.001232 0.001200 NO Predicted change in Energy=-8.077073D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.271016 -0.008276 -0.017113 2 13 0 2.973796 -0.035921 0.020561 3 17 0 -1.294713 -1.835020 0.002181 4 35 0 -1.382589 1.976888 -0.001105 5 17 0 1.340374 -0.024030 -1.619240 6 17 0 1.355087 -0.023696 1.636612 7 17 0 3.990825 1.793890 -0.000545 8 35 0 4.087392 -2.019186 0.002212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245148 0.000000 3 Cl 2.094116 4.632199 0.000000 4 Br 2.275242 4.798954 3.812922 0.000000 5 Cl 2.272364 2.314553 3.585021 3.746540 0.000000 6 Cl 2.319322 2.287354 3.601903 3.765544 3.255885 7 Cl 4.627241 2.093562 6.411389 5.376529 3.598596 8 Br 4.799984 2.274592 5.385255 6.774164 3.762427 6 7 8 6 Cl 0.000000 7 Cl 3.595972 0.000000 8 Br 3.757490 3.814299 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 -1.502453 -0.609781 -0.016330 2 13 0 1.504605 0.609900 0.014814 3 17 0 -1.746743 -2.689481 0.005813 4 35 0 -3.290686 0.796863 0.001066 5 17 0 -0.011106 -0.007848 -1.621695 6 17 0 0.007877 0.001917 1.634120 7 17 0 1.741558 2.689872 -0.009129 8 35 0 3.293973 -0.794216 -0.004927 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6236341 0.2264367 0.1891721 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 823.9869046359 Hartrees. Warning! Br atom 4 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.61D-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 0.000266 0.000047 0.000037 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.41618443 A.U. after 7 cycles NFock= 7 Conv=0.29D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. 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 -0.000748199 0.000014765 0.003102726 2 13 -0.000454842 -0.000018354 -0.000751928 3 17 -0.000022533 0.000037528 -0.000023167 4 35 0.000027636 -0.000092816 -0.000000367 5 17 0.002496813 -0.000037952 -0.001213507 6 17 -0.001311083 0.000041953 -0.001120635 7 17 0.000034176 -0.000029407 0.000011979 8 35 -0.000021969 0.000084283 -0.000005101 ------------------------------------------------------------------- Cartesian Forces: Max 0.003102726 RMS 0.000950127 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002531242 RMS 0.000553841 Search for a local minimum. Step number 27 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 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 DE= -2.35D-06 DEPred=-8.08D-07 R= 2.90D+00 TightC=F SS= 1.41D+00 RLast= 4.75D-03 DXNew= 3.8911D+00 1.4258D-02 Trust test= 2.90D+00 RLast= 4.75D-03 DXMaxT set to 2.31D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 0 1 0 0 1 0 Eigenvalues --- 0.04651 0.06195 0.06417 0.09268 0.10639 Eigenvalues --- 0.13949 0.14250 0.17093 0.17780 0.19343 Eigenvalues --- 0.19827 0.19871 0.20808 0.21308 0.22440 Eigenvalues --- 0.25588 8.69764 15.45587 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-4.21225547D-06. DidBck=F Rises=F RFO-DIIS coefs: 4.96262 -7.02789 3.87257 -1.11372 0.30642 Iteration 1 RMS(Cart)= 0.00248050 RMS(Int)= 0.00000449 Iteration 2 RMS(Cart)= 0.00000339 RMS(Int)= 0.00000293 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000293 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95731 -0.00002 -0.00034 0.00004 -0.00030 3.95701 R2 4.29958 -0.00009 0.00054 -0.00016 0.00037 4.29996 R3 4.29414 0.00253 0.00067 0.00035 0.00102 4.29517 R4 4.38288 -0.00166 -0.00123 -0.00012 -0.00136 4.38153 R5 4.37387 -0.00090 -0.00099 -0.00004 -0.00103 4.37284 R6 4.32247 0.00031 0.00113 0.00015 0.00129 4.32376 R7 3.95626 -0.00001 -0.00023 0.00005 -0.00019 3.95607 R8 4.29836 -0.00008 0.00057 -0.00009 0.00049 4.29884 A1 2.12024 -0.00006 0.00102 -0.00005 0.00097 2.12121 A2 1.92527 0.00005 -0.00011 -0.00014 -0.00025 1.92502 A3 1.90749 0.00011 0.00261 0.00021 0.00282 1.91030 A4 1.93634 0.00005 -0.00024 -0.00011 -0.00034 1.93600 A5 1.92124 0.00005 -0.00377 0.00007 -0.00369 1.91754 A6 1.57629 -0.00023 0.00023 0.00005 0.00029 1.57658 A7 1.57190 0.00011 0.00007 0.00008 0.00015 1.57204 A8 1.90837 0.00003 0.00387 -0.00002 0.00385 1.91222 A9 1.92226 -0.00002 -0.00167 -0.00015 -0.00181 1.92045 A10 1.92435 0.00000 0.00062 -0.00004 0.00058 1.92493 A11 1.93566 0.00000 0.00020 -0.00004 0.00016 1.93583 A12 2.12253 -0.00006 -0.00232 0.00015 -0.00218 2.12035 A13 1.57177 -0.00028 -0.00013 -0.00010 -0.00022 1.57154 A14 1.56323 0.00040 -0.00017 -0.00003 -0.00021 1.56302 D1 -1.93452 -0.00003 -0.00259 -0.00017 -0.00277 -1.93729 D2 1.94794 -0.00003 -0.00372 0.00013 -0.00359 1.94435 D3 -0.00156 0.00000 0.00029 0.00005 0.00034 -0.00121 D4 1.95103 -0.00003 0.00005 -0.00015 -0.00009 1.95094 D5 -1.96183 0.00003 0.00045 0.00003 0.00048 -1.96135 D6 0.00157 -0.00001 -0.00030 -0.00005 -0.00035 0.00123 D7 0.00158 -0.00001 -0.00030 -0.00005 -0.00035 0.00123 D8 -1.94535 -0.00005 -0.00154 -0.00003 -0.00157 -1.94692 D9 1.96267 0.00003 -0.00029 -0.00009 -0.00039 1.96228 D10 -0.00155 0.00000 0.00029 0.00005 0.00034 -0.00121 D11 1.93050 0.00008 0.00458 0.00005 0.00463 1.93512 D12 -1.95022 -0.00001 0.00202 0.00018 0.00221 -1.94801 Item Value Threshold Converged? Maximum Force 0.002531 0.000450 NO RMS Force 0.000554 0.000300 NO Maximum Displacement 0.006400 0.001800 NO RMS Displacement 0.002480 0.001200 NO Predicted change in Energy=-2.360473D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.271579 -0.010433 -0.017035 2 13 0 2.972900 -0.033845 0.019886 3 17 0 -1.296107 -1.836545 0.000902 4 35 0 -1.380336 1.976517 0.000817 5 17 0 1.340024 -0.026322 -1.619712 6 17 0 1.353766 -0.020678 1.636467 7 17 0 3.994211 1.793484 0.000426 8 35 0 4.086277 -2.017530 0.001813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.244774 0.000000 3 Cl 2.093959 4.634059 0.000000 4 Br 2.275440 4.795058 3.813992 0.000000 5 Cl 2.272904 2.314006 3.585035 3.746710 0.000000 6 Cl 2.318604 2.288034 3.604757 3.760246 3.256213 7 Cl 4.631565 2.093463 6.415963 5.377663 3.602951 8 Br 4.797886 2.274850 5.385426 6.770249 3.759808 6 7 8 6 Cl 0.000000 7 Cl 3.597189 0.000000 8 Br 3.758474 3.812127 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 -1.502728 -0.610990 -0.016133 2 13 0 1.503375 0.610082 0.013663 3 17 0 -1.749718 -2.690197 0.007407 4 35 0 -3.287908 0.799854 0.000535 5 17 0 -0.010073 -0.012502 -1.622335 6 17 0 0.004825 0.006231 1.633790 7 17 0 1.746927 2.689179 -0.011396 8 35 0 3.291573 -0.795976 -0.003244 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6231096 0.2266103 0.1892499 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 823.8845373179 Hartrees. Warning! Br atom 4 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.62D-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 0.000638 0.000113 0.000424 Ang= 0.09 deg. Keep R1 ints in memory in canonical form, NReq=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.41618933 A.U. after 7 cycles NFock= 7 Conv=0.63D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. 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 -0.000751676 0.000200115 0.003069548 2 13 -0.000367985 -0.000188931 -0.000668264 3 17 -0.000004464 0.000028123 0.000001413 4 35 -0.000028586 -0.000137539 -0.000056417 5 17 0.002464930 0.000041478 -0.001175240 6 17 -0.001195156 -0.000052837 -0.001163448 7 17 -0.000068472 0.000021575 -0.000028577 8 35 -0.000048591 0.000088016 0.000020985 ------------------------------------------------------------------- Cartesian Forces: Max 0.003069548 RMS 0.000933825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002490444 RMS 0.000544124 Search for a local minimum. Step number 28 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 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 DE= -4.90D-06 DEPred=-2.36D-07 R= 2.07D+01 TightC=F SS= 1.41D+00 RLast= 1.01D-02 DXNew= 3.8911D+00 3.0356D-02 Trust test= 2.07D+01 RLast= 1.01D-02 DXMaxT set to 2.31D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 0 1 0 0 1 0 Eigenvalues --- 0.03793 0.05734 0.06276 0.09269 0.10102 Eigenvalues --- 0.13992 0.14671 0.17094 0.17861 0.19277 Eigenvalues --- 0.19718 0.19862 0.20783 0.21310 0.22692 Eigenvalues --- 0.23766 5.81928 15.45644 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-4.59412981D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.83062 -0.95000 -0.00999 0.15431 -0.02494 Iteration 1 RMS(Cart)= 0.00186830 RMS(Int)= 0.00000205 Iteration 2 RMS(Cart)= 0.00000191 RMS(Int)= 0.00000082 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95701 -0.00002 -0.00028 0.00000 -0.00028 3.95673 R2 4.29996 -0.00010 0.00010 0.00007 0.00017 4.30013 R3 4.29517 0.00249 0.00074 0.00028 0.00102 4.29619 R4 4.38153 -0.00159 -0.00109 -0.00042 -0.00151 4.38001 R5 4.37284 -0.00090 -0.00087 -0.00032 -0.00119 4.37165 R6 4.32376 0.00022 0.00133 0.00022 0.00155 4.32531 R7 3.95607 -0.00002 -0.00020 -0.00002 -0.00022 3.95586 R8 4.29884 -0.00010 0.00018 0.00000 0.00018 4.29902 A1 2.12121 -0.00011 0.00070 -0.00017 0.00054 2.12175 A2 1.92502 0.00004 -0.00021 -0.00014 -0.00035 1.92467 A3 1.91030 0.00004 0.00222 0.00022 0.00244 1.91275 A4 1.93600 0.00005 -0.00026 -0.00009 -0.00034 1.93565 A5 1.91754 0.00022 -0.00269 0.00019 -0.00250 1.91504 A6 1.57658 -0.00027 0.00004 0.00007 0.00010 1.57668 A7 1.57204 0.00009 -0.00015 0.00006 -0.00009 1.57195 A8 1.91222 -0.00012 0.00294 -0.00001 0.00293 1.91515 A9 1.92045 0.00003 -0.00133 -0.00006 -0.00139 1.91906 A10 1.92493 -0.00004 0.00041 -0.00009 0.00032 1.92525 A11 1.93583 -0.00003 0.00011 -0.00007 0.00004 1.93587 A12 2.12035 0.00007 -0.00152 0.00014 -0.00137 2.11898 A13 1.57154 -0.00025 0.00010 -0.00008 0.00002 1.57156 A14 1.56302 0.00043 0.00001 -0.00004 -0.00003 1.56299 D1 -1.93729 0.00006 -0.00212 -0.00018 -0.00230 -1.93958 D2 1.94435 0.00013 -0.00268 0.00028 -0.00239 1.94195 D3 -0.00121 0.00000 0.00026 0.00007 0.00032 -0.00089 D4 1.95094 -0.00005 -0.00015 -0.00016 -0.00031 1.95063 D5 -1.96135 0.00002 0.00042 -0.00003 0.00039 -1.96096 D6 0.00123 0.00000 -0.00026 -0.00007 -0.00033 0.00090 D7 0.00123 0.00000 -0.00026 -0.00007 -0.00033 0.00090 D8 -1.94692 0.00002 -0.00106 0.00001 -0.00106 -1.94798 D9 1.96228 0.00001 -0.00040 -0.00013 -0.00053 1.96175 D10 -0.00121 0.00000 0.00026 0.00007 0.00032 -0.00088 D11 1.93512 -0.00010 0.00342 0.00006 0.00348 1.93860 D12 -1.94801 -0.00006 0.00174 0.00012 0.00186 -1.94615 Item Value Threshold Converged? Maximum Force 0.002490 0.000450 NO RMS Force 0.000544 0.000300 NO Maximum Displacement 0.005008 0.001800 NO RMS Displacement 0.001868 0.001200 NO Predicted change in Energy=-1.984486D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.271990 -0.012037 -0.016601 2 13 0 2.972484 -0.032275 0.019234 3 17 0 -1.297206 -1.837609 -0.000279 4 35 0 -1.378907 1.976032 0.002086 5 17 0 1.339890 -0.027997 -1.619767 6 17 0 1.352762 -0.018277 1.636383 7 17 0 3.996862 1.793220 0.001095 8 35 0 4.085263 -2.016408 0.001414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.244735 0.000000 3 Cl 2.093812 4.635716 0.000000 4 Br 2.275529 4.792514 3.814516 0.000000 5 Cl 2.273445 2.313375 3.584929 3.746784 0.000000 6 Cl 2.317804 2.288857 3.607071 3.756356 3.256190 7 Cl 4.634907 2.093349 6.419508 5.378876 3.606040 8 Br 4.796194 2.274945 5.385438 6.767327 3.757536 6 7 8 6 Cl 0.000000 7 Cl 3.598188 0.000000 8 Br 3.759283 3.810653 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 -1.502917 -0.611765 -0.015570 2 13 0 1.502745 0.610324 0.012683 3 17 0 -1.752101 -2.690558 0.008437 4 35 0 -3.285918 0.801988 -0.000016 5 17 0 -0.009160 -0.015862 -1.622474 6 17 0 0.002507 0.009659 1.633595 7 17 0 1.751183 2.688719 -0.013138 8 35 0 3.289659 -0.797547 -0.002030 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6227436 0.2267378 0.1893041 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 823.8120528230 Hartrees. Warning! Br atom 4 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.63D-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 0.000482 0.000090 0.000335 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.41619245 A.U. after 7 cycles NFock= 7 Conv=0.47D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. 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 -0.000743188 0.000334286 0.003014939 2 13 -0.000348396 -0.000307309 -0.000583510 3 17 0.000007226 0.000007930 0.000027749 4 35 -0.000075961 -0.000152750 -0.000093025 5 17 0.002427024 0.000102951 -0.001170056 6 17 -0.001081541 -0.000125785 -0.001184134 7 17 -0.000133968 0.000066017 -0.000056043 8 35 -0.000051197 0.000074660 0.000044081 ------------------------------------------------------------------- Cartesian Forces: Max 0.003014939 RMS 0.000918383 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002457072 RMS 0.000539063 Search for a local minimum. Step number 29 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 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 DE= -3.12D-06 DEPred=-1.98D-06 R= 1.57D+00 TightC=F SS= 1.41D+00 RLast= 7.83D-03 DXNew= 3.8911D+00 2.3490D-02 Trust test= 1.57D+00 RLast= 7.83D-03 DXMaxT set to 2.31D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 0 1 0 0 1 0 Eigenvalues --- 0.03647 0.06201 0.06411 0.09277 0.10311 Eigenvalues --- 0.13906 0.14458 0.16103 0.17129 0.18721 Eigenvalues --- 0.19425 0.19860 0.20259 0.20880 0.21311 Eigenvalues --- 0.23511 3.96721 15.45664 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 25 RFO step: Lambda=-5.33631094D-06. DidBck=F Rises=F RFO-DIIS coefs: 3.16541 -2.80886 -0.37718 1.37073 -0.35010 Iteration 1 RMS(Cart)= 0.00182319 RMS(Int)= 0.00000225 Iteration 2 RMS(Cart)= 0.00000198 RMS(Int)= 0.00000141 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000141 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95673 -0.00001 -0.00033 0.00007 -0.00026 3.95647 R2 4.30013 -0.00010 -0.00011 -0.00003 -0.00014 4.29999 R3 4.29619 0.00246 0.00152 0.00051 0.00203 4.29822 R4 4.38001 -0.00153 -0.00185 -0.00053 -0.00237 4.37764 R5 4.37165 -0.00088 -0.00142 -0.00032 -0.00173 4.36991 R6 4.32531 0.00013 0.00204 -0.00028 0.00176 4.32707 R7 3.95586 -0.00001 -0.00028 0.00008 -0.00020 3.95566 R8 4.29902 -0.00009 -0.00015 0.00009 -0.00006 4.29896 A1 2.12175 -0.00015 0.00019 -0.00073 -0.00054 2.12121 A2 1.92467 0.00005 -0.00054 0.00012 -0.00042 1.92425 A3 1.91275 -0.00003 0.00269 0.00024 0.00292 1.91567 A4 1.93565 0.00005 -0.00040 0.00014 -0.00027 1.93538 A5 1.91504 0.00033 -0.00173 0.00046 -0.00127 1.91377 A6 1.57668 -0.00028 -0.00029 0.00002 -0.00027 1.57641 A7 1.57195 0.00010 -0.00051 0.00015 -0.00036 1.57159 A8 1.91515 -0.00023 0.00258 0.00015 0.00274 1.91789 A9 1.91906 0.00007 -0.00130 0.00031 -0.00099 1.91807 A10 1.92525 -0.00007 0.00015 0.00006 0.00021 1.92547 A11 1.93587 -0.00005 -0.00004 0.00007 0.00003 1.93590 A12 2.11898 0.00015 -0.00075 -0.00054 -0.00129 2.11769 A13 1.57156 -0.00025 0.00041 -0.00020 0.00021 1.57178 A14 1.56299 0.00043 0.00039 0.00003 0.00042 1.56341 D1 -1.93958 0.00013 -0.00231 -0.00018 -0.00249 -1.94207 D2 1.94195 0.00025 -0.00166 0.00062 -0.00104 1.94091 D3 -0.00089 0.00000 0.00039 0.00010 0.00049 -0.00040 D4 1.95063 -0.00006 -0.00068 0.00007 -0.00062 1.95001 D5 -1.96096 0.00001 0.00042 -0.00032 0.00010 -1.96086 D6 0.00090 0.00000 -0.00039 -0.00010 -0.00049 0.00041 D7 0.00090 0.00000 -0.00039 -0.00010 -0.00049 0.00041 D8 -1.94798 0.00007 -0.00074 -0.00024 -0.00098 -1.94896 D9 1.96175 0.00000 -0.00083 0.00009 -0.00075 1.96100 D10 -0.00088 0.00000 0.00038 0.00010 0.00048 -0.00040 D11 1.93860 -0.00022 0.00299 0.00033 0.00332 1.94192 D12 -1.94615 -0.00011 0.00201 -0.00031 0.00170 -1.94446 Item Value Threshold Converged? Maximum Force 0.002457 0.000450 NO RMS Force 0.000539 0.000300 NO Maximum Displacement 0.005942 0.001800 NO RMS Displacement 0.001822 0.001200 NO Predicted change in Energy=-3.932434D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.272385 -0.013296 -0.015435 2 13 0 2.972572 -0.030960 0.018387 3 17 0 -1.298786 -1.838064 -0.001585 4 35 0 -1.379022 1.974849 0.002889 5 17 0 1.340136 -0.029169 -1.619480 6 17 0 1.352083 -0.015917 1.636076 7 17 0 4.000006 1.792711 0.001676 8 35 0 4.084553 -2.015505 0.001035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245182 0.000000 3 Cl 2.093674 4.637944 0.000000 4 Br 2.275457 4.791647 3.813760 0.000000 5 Cl 2.274519 2.312457 3.585191 3.747264 0.000000 6 Cl 2.316547 2.289789 3.609607 3.753583 3.255605 7 Cl 4.638456 2.093245 6.423374 5.382111 3.608643 8 Br 4.794999 2.274911 5.386263 6.765617 3.755452 6 7 8 6 Cl 0.000000 7 Cl 3.599152 0.000000 8 Br 3.760067 3.809154 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 -1.503257 -0.611737 -0.014234 2 13 0 1.502909 0.610353 0.011590 3 17 0 -1.755634 -2.690013 0.009059 4 35 0 -3.284818 0.803733 -0.000670 5 17 0 -0.008078 -0.018197 -1.622210 6 17 0 0.000694 0.013065 1.633233 7 17 0 1.756658 2.687996 -0.014562 8 35 0 3.288037 -0.799747 -0.001029 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6225978 0.2267718 0.1893042 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 823.7281510191 Hartrees. Warning! Br atom 4 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.64D-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 0.000408 0.000081 0.000403 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.41619890 A.U. after 7 cycles NFock= 7 Conv=0.46D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000714774 0.000420366 0.002860617 2 13 -0.000349417 -0.000385586 -0.000515577 3 17 0.000040082 -0.000031442 0.000064994 4 35 -0.000109465 -0.000116706 -0.000111508 5 17 0.002337266 0.000157220 -0.001155508 6 17 -0.000970741 -0.000189107 -0.001135665 7 17 -0.000191404 0.000109432 -0.000075348 8 35 -0.000041547 0.000035824 0.000067995 ------------------------------------------------------------------- Cartesian Forces: Max 0.002860617 RMS 0.000880451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002366392 RMS 0.000524254 Search for a local minimum. Step number 30 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 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 DE= -6.44D-06 DEPred=-3.93D-07 R= 1.64D+01 TightC=F SS= 1.41D+00 RLast= 7.83D-03 DXNew= 3.8911D+00 2.3486D-02 Trust test= 1.64D+01 RLast= 7.83D-03 DXMaxT set to 2.31D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 0 1 0 0 1 0 Eigenvalues --- 0.03317 0.06178 0.06509 0.09287 0.10482 Eigenvalues --- 0.12557 0.14377 0.15419 0.17110 0.18706 Eigenvalues --- 0.19398 0.19850 0.19872 0.20881 0.21313 Eigenvalues --- 0.24066 1.34011 15.45577 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 27 26 RFO step: Lambda=-1.02420118D-05. DidBck=F Rises=F RFO-DIIS coefs: 4.55424 -5.13731 1.83880 0.00000 -0.25572 Iteration 1 RMS(Cart)= 0.00432587 RMS(Int)= 0.00001049 Iteration 2 RMS(Cart)= 0.00001236 RMS(Int)= 0.00000245 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000245 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95647 0.00001 -0.00057 0.00004 -0.00053 3.95594 R2 4.29999 -0.00005 -0.00047 0.00029 -0.00018 4.29981 R3 4.29822 0.00237 0.00593 0.00128 0.00720 4.30542 R4 4.37764 -0.00144 -0.00652 -0.00150 -0.00802 4.36962 R5 4.36991 -0.00084 -0.00462 -0.00108 -0.00571 4.36420 R6 4.32707 0.00006 0.00400 0.00096 0.00496 4.33203 R7 3.95566 0.00000 -0.00040 -0.00003 -0.00043 3.95523 R8 4.29896 -0.00005 -0.00019 0.00001 -0.00018 4.29878 A1 2.12121 -0.00011 -0.00229 0.00080 -0.00150 2.11971 A2 1.92425 0.00004 -0.00104 -0.00058 -0.00163 1.92262 A3 1.91567 -0.00014 0.00741 -0.00021 0.00721 1.92287 A4 1.93538 0.00004 -0.00056 -0.00043 -0.00099 1.93439 A5 1.91377 0.00038 -0.00202 0.00001 -0.00201 1.91176 A6 1.57641 -0.00025 -0.00088 0.00024 -0.00065 1.57576 A7 1.57159 0.00014 -0.00089 0.00021 -0.00068 1.57091 A8 1.91789 -0.00032 0.00643 -0.00026 0.00616 1.92405 A9 1.91807 0.00011 -0.00202 -0.00013 -0.00215 1.91591 A10 1.92547 -0.00011 0.00045 -0.00074 -0.00030 1.92517 A11 1.93590 -0.00009 0.00009 -0.00065 -0.00057 1.93533 A12 2.11769 0.00023 -0.00320 0.00125 -0.00195 2.11574 A13 1.57178 -0.00028 0.00045 -0.00031 0.00014 1.57192 A14 1.56341 0.00038 0.00132 -0.00014 0.00118 1.56459 D1 -1.94207 0.00023 -0.00614 0.00046 -0.00567 -1.94774 D2 1.94091 0.00031 -0.00129 0.00029 -0.00100 1.93991 D3 -0.00040 -0.00001 0.00134 0.00025 0.00159 0.00118 D4 1.95001 -0.00006 -0.00171 -0.00081 -0.00252 1.94750 D5 -1.96086 0.00000 -0.00011 0.00012 0.00002 -1.96084 D6 0.00041 0.00001 -0.00135 -0.00025 -0.00160 -0.00119 D7 0.00041 0.00001 -0.00135 -0.00025 -0.00160 -0.00119 D8 -1.94896 0.00011 -0.00241 0.00050 -0.00191 -1.95087 D9 1.96100 -0.00002 -0.00191 -0.00089 -0.00280 1.95820 D10 -0.00040 -0.00001 0.00133 0.00025 0.00158 0.00118 D11 1.94192 -0.00031 0.00795 -0.00006 0.00789 1.94981 D12 -1.94446 -0.00017 0.00387 0.00040 0.00427 -1.94019 Item Value Threshold Converged? Maximum Force 0.002366 0.000450 NO RMS Force 0.000524 0.000300 NO Maximum Displacement 0.013159 0.001800 NO RMS Displacement 0.004320 0.001200 NO Predicted change in Energy=-8.589835D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.272868 -0.015943 -0.011505 2 13 0 2.972936 -0.028033 0.015639 3 17 0 -1.301335 -1.839268 -0.004693 4 35 0 -1.380160 1.971749 0.004505 5 17 0 1.341572 -0.031158 -1.619031 6 17 0 1.350529 -0.009984 1.635094 7 17 0 4.006970 1.791674 0.003192 8 35 0 4.081513 -2.014389 0.000361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245940 0.000000 3 Cl 2.093395 4.642238 0.000000 4 Br 2.275362 4.790480 3.811842 0.000000 5 Cl 2.278330 2.309438 3.586127 3.749044 0.000000 6 Cl 2.312302 2.292414 3.614909 3.747365 3.254206 7 Cl 4.645934 2.093015 6.431321 5.390139 3.613677 8 Br 4.791092 2.274816 5.385699 6.761597 3.750055 6 7 8 6 Cl 0.000000 7 Cl 3.600798 0.000000 8 Br 3.761418 3.806793 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 -1.503403 -0.611402 -0.009990 2 13 0 1.503510 0.610996 0.008375 3 17 0 -1.761831 -2.688688 0.010008 4 35 0 -3.282968 0.806471 -0.002281 5 17 0 -0.004868 -0.022119 -1.621798 6 17 0 -0.003466 0.021382 1.632117 7 17 0 1.768461 2.687015 -0.017253 8 35 0 3.283756 -0.805149 0.001387 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6222598 0.2268806 0.1893239 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 823.5797126740 Hartrees. Warning! Br atom 4 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.66D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000868 0.000206 0.000818 Ang= 0.14 deg. Keep R1 ints in memory in canonical form, NReq=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.41621657 A.U. after 8 cycles NFock= 8 Conv=0.31D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000656311 0.000612723 0.002304610 2 13 -0.000345892 -0.000550992 -0.000342466 3 17 0.000119794 -0.000116990 0.000157976 4 35 -0.000165842 -0.000046974 -0.000144648 5 17 0.001988448 0.000281516 -0.001058253 6 17 -0.000655849 -0.000330726 -0.000927384 7 17 -0.000290669 0.000192075 -0.000115070 8 35 0.000006322 -0.000040632 0.000125235 ------------------------------------------------------------------- Cartesian Forces: Max 0.002304610 RMS 0.000749060 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002024862 RMS 0.000476966 Search for a local minimum. Step number 31 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 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 DE= -1.77D-05 DEPred=-8.59D-06 R= 2.06D+00 TightC=F SS= 1.41D+00 RLast= 2.07D-02 DXNew= 3.8911D+00 6.1951D-02 Trust test= 2.06D+00 RLast= 2.07D-02 DXMaxT set to 2.31D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 0 1 0 0 1 0 Eigenvalues --- 0.03111 0.05794 0.06599 0.09289 0.10027 Eigenvalues --- 0.11876 0.14611 0.15641 0.17110 0.18863 Eigenvalues --- 0.19393 0.19696 0.19858 0.21009 0.21315 Eigenvalues --- 0.24174 0.83778 15.45945 En-DIIS/RFO-DIIS IScMMF= 0 using points: 31 30 29 28 27 RFO step: Lambda=-9.80190722D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.96075 -3.06139 0.00000 0.00000 1.10063 Iteration 1 RMS(Cart)= 0.00398206 RMS(Int)= 0.00001458 Iteration 2 RMS(Cart)= 0.00001202 RMS(Int)= 0.00001150 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001150 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95594 0.00004 -0.00011 0.00009 -0.00002 3.95592 R2 4.29981 0.00004 -0.00080 0.00034 -0.00046 4.29935 R3 4.30542 0.00202 0.00964 0.00258 0.01222 4.31764 R4 4.36962 -0.00112 -0.00996 -0.00061 -0.01057 4.35905 R5 4.36420 -0.00068 -0.00683 0.00007 -0.00676 4.35744 R6 4.33203 -0.00008 0.00466 -0.00014 0.00452 4.33656 R7 3.95523 0.00002 -0.00019 0.00018 -0.00001 3.95522 R8 4.29878 0.00004 -0.00102 0.00079 -0.00022 4.29856 A1 2.11971 -0.00002 -0.00400 0.00157 -0.00246 2.11725 A2 1.92262 0.00005 -0.00206 -0.00032 -0.00237 1.92025 A3 1.92287 -0.00039 0.00512 -0.00102 0.00409 1.92696 A4 1.93439 0.00003 -0.00090 -0.00038 -0.00127 1.93313 A5 1.91176 0.00046 0.00428 -0.00065 0.00362 1.91538 A6 1.57576 -0.00016 -0.00140 0.00041 -0.00099 1.57477 A7 1.57091 0.00021 -0.00099 0.00087 -0.00011 1.57080 A8 1.92405 -0.00051 0.00160 -0.00020 0.00140 1.92545 A9 1.91591 0.00022 0.00039 0.00012 0.00051 1.91642 A10 1.92517 -0.00018 -0.00181 -0.00060 -0.00239 1.92278 A11 1.93533 -0.00015 -0.00138 -0.00057 -0.00195 1.93338 A12 2.11574 0.00035 0.00151 0.00047 0.00196 2.11771 A13 1.57192 -0.00032 0.00027 -0.00103 -0.00077 1.57115 A14 1.56459 0.00027 0.00211 -0.00025 0.00186 1.56645 D1 -1.94774 0.00047 -0.00280 0.00129 -0.00150 -1.94924 D2 1.93991 0.00043 0.00577 -0.00030 0.00546 1.94537 D3 0.00118 -0.00001 0.00184 0.00030 0.00215 0.00333 D4 1.94750 -0.00006 -0.00382 -0.00064 -0.00449 1.94301 D5 -1.96084 -0.00002 -0.00103 0.00004 -0.00096 -1.96180 D6 -0.00119 0.00001 -0.00185 -0.00030 -0.00215 -0.00335 D7 -0.00119 0.00001 -0.00185 -0.00030 -0.00215 -0.00335 D8 -1.95087 0.00020 0.00021 0.00003 0.00026 -1.95061 D9 1.95820 -0.00004 -0.00365 -0.00056 -0.00421 1.95399 D10 0.00118 -0.00001 0.00183 0.00030 0.00214 0.00332 D11 1.94981 -0.00050 0.00290 0.00035 0.00325 1.95306 D12 -1.94019 -0.00032 0.00202 -0.00010 0.00192 -1.93826 Item Value Threshold Converged? Maximum Force 0.002025 0.000450 NO RMS Force 0.000477 0.000300 NO Maximum Displacement 0.010748 0.001800 NO RMS Displacement 0.003980 0.001200 NO Predicted change in Energy=-2.458075D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.272348 -0.015526 -0.005817 2 13 0 2.974276 -0.027771 0.012163 3 17 0 -1.299943 -1.839343 -0.005865 4 35 0 -1.385455 1.968679 0.003931 5 17 0 1.345031 -0.028864 -1.619568 6 17 0 1.350426 -0.006693 1.633521 7 17 0 4.009686 1.791173 0.004218 8 35 0 4.077484 -2.017007 0.000982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.246697 0.000000 3 Cl 2.093385 4.642313 0.000000 4 Br 2.275120 4.795115 3.808995 0.000000 5 Cl 2.284795 2.305859 3.588560 3.752530 0.000000 6 Cl 2.306709 2.294806 3.615336 3.747360 3.253169 7 Cl 4.647589 2.093011 6.432178 5.398060 3.612423 8 Br 4.788216 2.274699 5.380365 6.762352 3.747692 6 7 8 6 Cl 0.000000 7 Cl 3.599807 0.000000 8 Br 3.760770 3.808785 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 -1.502482 -0.609418 -0.004457 2 13 0 1.505543 0.612358 0.005130 3 17 0 -1.760425 -2.686810 0.008481 4 35 0 -3.285758 0.803414 -0.003023 5 17 0 -0.001647 -0.017548 -1.622317 6 17 0 -0.004215 0.025239 1.630570 7 17 0 1.772564 2.688160 -0.015794 8 35 0 3.281572 -0.808897 0.002317 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6224073 0.2268177 0.1892764 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 823.5666777859 Hartrees. Warning! Br atom 4 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.67D-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 -0.000049 0.000109 0.000093 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.41625037 A.U. after 7 cycles NFock= 7 Conv=0.93D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. 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 -0.000511969 0.000561964 0.001383884 2 13 -0.000372658 -0.000525614 -0.000291199 3 17 0.000185040 -0.000158454 0.000215981 4 35 -0.000123492 0.000040576 -0.000106936 5 17 0.001380039 0.000305226 -0.000715346 6 17 -0.000400608 -0.000350306 -0.000525231 7 17 -0.000236148 0.000164721 -0.000107014 8 35 0.000079796 -0.000038113 0.000145862 ------------------------------------------------------------------- Cartesian Forces: Max 0.001383884 RMS 0.000513129 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001360664 RMS 0.000361070 Search for a local minimum. Step number 32 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 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 DE= -3.38D-05 DEPred=-2.46D-05 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 2.22D-02 DXNew= 3.8911D+00 6.6729D-02 Trust test= 1.38D+00 RLast= 2.22D-02 DXMaxT set to 2.31D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 0 1 0 0 1 0 Eigenvalues --- 0.02923 0.05775 0.06851 0.08488 0.09302 Eigenvalues --- 0.11245 0.14803 0.16476 0.17121 0.17908 Eigenvalues --- 0.19053 0.19424 0.19857 0.21255 0.21457 Eigenvalues --- 0.23232 0.29294 15.46449 En-DIIS/RFO-DIIS IScMMF= 0 using points: 32 31 30 29 28 RFO step: Lambda=-1.29192958D-05. DidBck=F Rises=F RFO-DIIS coefs: 4.02047 -5.20223 0.21631 5.02349 -3.05804 Iteration 1 RMS(Cart)= 0.00809640 RMS(Int)= 0.00003209 Iteration 2 RMS(Cart)= 0.00004033 RMS(Int)= 0.00000888 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000888 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95592 0.00005 0.00075 -0.00008 0.00067 3.95660 R2 4.29935 0.00010 -0.00021 0.00008 -0.00013 4.29922 R3 4.31764 0.00136 0.02032 -0.00006 0.02026 4.33790 R4 4.35905 -0.00071 -0.01438 -0.00175 -0.01613 4.34291 R5 4.35744 -0.00050 -0.00822 -0.00167 -0.00989 4.34755 R6 4.33656 -0.00007 0.00413 0.00162 0.00575 4.34230 R7 3.95522 0.00002 0.00065 -0.00012 0.00053 3.95575 R8 4.29856 0.00007 0.00040 -0.00081 -0.00040 4.29815 A1 2.11725 0.00014 -0.00146 -0.00010 -0.00155 2.11571 A2 1.92025 0.00006 -0.00387 0.00041 -0.00347 1.91678 A3 1.92696 -0.00054 -0.00163 -0.00129 -0.00293 1.92404 A4 1.93313 0.00000 -0.00219 -0.00003 -0.00223 1.93090 A5 1.91538 0.00033 0.01016 0.00058 0.01075 1.92613 A6 1.57477 -0.00005 -0.00073 0.00060 -0.00014 1.57464 A7 1.57080 0.00023 0.00156 0.00019 0.00175 1.57255 A8 1.92545 -0.00046 -0.00563 0.00017 -0.00548 1.91997 A9 1.91642 0.00030 0.00392 0.00211 0.00604 1.92247 A10 1.92278 -0.00016 -0.00602 0.00013 -0.00590 1.91688 A11 1.93338 -0.00014 -0.00458 0.00012 -0.00447 1.92891 A12 2.11771 0.00023 0.00853 -0.00203 0.00650 2.12421 A13 1.57115 -0.00028 -0.00299 -0.00021 -0.00320 1.56795 A14 1.56645 0.00009 0.00213 -0.00058 0.00156 1.56801 D1 -1.94924 0.00058 0.00569 0.00120 0.00688 -1.94236 D2 1.94537 0.00032 0.01340 0.00098 0.01438 1.95974 D3 0.00333 -0.00001 0.00306 0.00011 0.00316 0.00649 D4 1.94301 -0.00002 -0.00778 0.00038 -0.00738 1.93563 D5 -1.96180 -0.00003 -0.00193 -0.00040 -0.00235 -1.96415 D6 -0.00335 0.00001 -0.00305 -0.00011 -0.00316 -0.00650 D7 -0.00335 0.00001 -0.00305 -0.00011 -0.00315 -0.00649 D8 -1.95061 0.00016 0.00366 -0.00035 0.00330 -1.94731 D9 1.95399 0.00000 -0.00678 0.00041 -0.00637 1.94762 D10 0.00332 -0.00001 0.00306 0.00011 0.00317 0.00649 D11 1.95306 -0.00044 -0.00328 0.00039 -0.00288 1.95018 D12 -1.93826 -0.00041 -0.00115 -0.00226 -0.00339 -1.94166 Item Value Threshold Converged? Maximum Force 0.001361 0.000450 NO RMS Force 0.000361 0.000300 NO Maximum Displacement 0.019020 0.001800 NO RMS Displacement 0.008098 0.001200 NO Predicted change in Energy=-2.334186D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.270045 -0.010421 0.001678 2 13 0 2.975223 -0.031827 0.006300 3 17 0 -1.289878 -1.838992 -0.002730 4 35 0 -1.394803 1.967146 0.000943 5 17 0 1.351299 -0.019418 -1.623302 6 17 0 1.350588 -0.007885 1.631135 7 17 0 4.005070 1.790612 0.004977 8 35 0 4.071703 -2.024567 0.004563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245342 0.000000 3 Cl 2.093740 4.632171 0.000000 4 Br 2.275050 4.805523 3.807586 0.000000 5 Cl 2.295517 2.300627 3.593455 3.758415 0.000000 6 Cl 2.298171 2.297847 3.604792 3.754391 3.254457 7 Cl 4.639003 2.093293 6.419545 5.402760 3.601389 8 Br 4.786185 2.274485 5.364796 6.768787 3.751155 6 7 8 6 Cl 0.000000 7 Cl 3.595172 0.000000 8 Br 3.757287 3.815761 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 -1.499516 -0.606027 0.001560 2 13 0 1.507606 0.614409 0.000684 3 17 0 -1.743133 -2.685546 0.003017 4 35 0 -3.294649 0.791592 -0.001709 5 17 0 0.001033 0.000823 -1.626164 6 17 0 -0.001694 0.020112 1.628235 7 17 0 1.762817 2.692073 -0.006506 8 35 0 3.282404 -0.808044 0.001565 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6231650 0.2266349 0.1892416 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 823.8618906874 Hartrees. Warning! Br atom 4 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.63D-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 -0.001662 0.000000 -0.001240 Ang= -0.24 deg. Keep R1 ints in memory in canonical form, NReq=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.41629087 A.U. after 8 cycles NFock= 8 Conv=0.75D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. 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 -0.000378024 0.000232522 0.000007990 2 13 -0.000357583 -0.000195973 -0.000225750 3 17 0.000150459 -0.000105048 0.000149882 4 35 0.000058838 0.000035727 -0.000011499 5 17 0.000361135 0.000145366 0.000011152 6 17 -0.000033274 -0.000175605 0.000031075 7 17 0.000038994 0.000021712 -0.000041884 8 35 0.000159455 0.000041299 0.000079034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378024 RMS 0.000170414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000372432 RMS 0.000139151 Search for a local minimum. Step number 33 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 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 DE= -4.05D-05 DEPred=-2.33D-06 R= 1.73D+01 TightC=F SS= 1.41D+00 RLast= 3.94D-02 DXNew= 3.8911D+00 1.1814D-01 Trust test= 1.73D+01 RLast= 3.94D-02 DXMaxT set to 2.31D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 0 1 0 0 1 0 Eigenvalues --- 0.03099 0.05622 0.05958 0.07705 0.09326 Eigenvalues --- 0.10492 0.14356 0.15361 0.17083 0.17687 Eigenvalues --- 0.18980 0.19430 0.19863 0.20362 0.21321 Eigenvalues --- 0.23998 0.25856 15.47315 En-DIIS/RFO-DIIS IScMMF= 0 using points: 33 32 31 30 29 RFO step: Lambda=-1.57981020D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.71569 -1.93750 1.54782 0.00000 -0.32601 Iteration 1 RMS(Cart)= 0.00273791 RMS(Int)= 0.00000892 Iteration 2 RMS(Cart)= 0.00000400 RMS(Int)= 0.00000801 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000801 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95660 0.00002 0.00025 0.00002 0.00027 3.95687 R2 4.29922 0.00000 0.00036 -0.00082 -0.00046 4.29876 R3 4.33790 0.00024 0.00259 0.00057 0.00315 4.34105 R4 4.34291 -0.00003 -0.00202 0.00006 -0.00196 4.34095 R5 4.34755 -0.00022 -0.00124 0.00018 -0.00106 4.34650 R6 4.34230 0.00003 0.00078 -0.00032 0.00046 4.34276 R7 3.95575 0.00004 0.00019 0.00028 0.00047 3.95622 R8 4.29815 0.00004 -0.00010 0.00036 0.00026 4.29841 A1 2.11571 0.00025 0.00124 0.00019 0.00145 2.11716 A2 1.91678 0.00007 -0.00025 0.00039 0.00014 1.91692 A3 1.92404 -0.00035 -0.00379 -0.00058 -0.00436 1.91968 A4 1.93090 -0.00002 -0.00046 0.00003 -0.00043 1.93047 A5 1.92613 0.00001 0.00220 0.00043 0.00264 1.92877 A6 1.57464 -0.00004 0.00081 -0.00070 0.00011 1.57475 A7 1.57255 0.00005 0.00105 -0.00052 0.00053 1.57307 A8 1.91997 -0.00009 -0.00273 0.00013 -0.00259 1.91738 A9 1.92247 0.00025 0.00268 0.00109 0.00377 1.92624 A10 1.91688 0.00003 -0.00133 0.00056 -0.00077 1.91611 A11 1.92891 0.00001 -0.00100 0.00049 -0.00051 1.92840 A12 2.12421 -0.00019 0.00120 -0.00144 -0.00023 2.12398 A13 1.56795 -0.00001 -0.00124 0.00050 -0.00073 1.56722 A14 1.56801 0.00000 -0.00064 0.00073 0.00009 1.56810 D1 -1.94236 0.00037 0.00410 0.00080 0.00489 -1.93747 D2 1.95974 -0.00002 0.00295 0.00015 0.00311 1.96286 D3 0.00649 -0.00001 0.00032 -0.00003 0.00028 0.00678 D4 1.93563 0.00002 -0.00083 0.00009 -0.00073 1.93490 D5 -1.96415 0.00005 -0.00048 0.00022 -0.00027 -1.96442 D6 -0.00650 0.00001 -0.00031 0.00003 -0.00028 -0.00678 D7 -0.00649 0.00001 -0.00030 0.00003 -0.00028 -0.00677 D8 -1.94731 -0.00003 0.00110 -0.00038 0.00071 -1.94661 D9 1.94762 0.00008 -0.00057 0.00051 -0.00005 1.94758 D10 0.00649 -0.00001 0.00033 -0.00003 0.00029 0.00677 D11 1.95018 -0.00008 -0.00237 -0.00002 -0.00240 1.94778 D12 -1.94166 -0.00030 -0.00284 -0.00107 -0.00392 -1.94557 Item Value Threshold Converged? Maximum Force 0.000372 0.000450 YES RMS Force 0.000139 0.000300 YES Maximum Displacement 0.006533 0.001800 NO RMS Displacement 0.002738 0.001200 NO Predicted change in Energy=-6.112289D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.270338 -0.008238 0.001595 2 13 0 2.974487 -0.033953 0.005119 3 17 0 -1.286495 -1.839023 0.000095 4 35 0 -1.396155 1.968447 0.000185 5 17 0 1.351843 -0.015961 -1.624914 6 17 0 1.349714 -0.010636 1.630166 7 17 0 4.002856 1.789605 0.005000 8 35 0 4.073246 -2.025594 0.006318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.244929 0.000000 3 Cl 2.093885 4.627556 0.000000 4 Br 2.274807 4.807509 3.809050 0.000000 5 Cl 2.297186 2.300067 3.595141 3.759031 0.000000 6 Cl 2.297133 2.298088 3.598573 3.756781 3.255085 7 Cl 4.635994 2.093540 6.414375 5.401975 3.597855 8 Br 4.789203 2.274621 5.362991 6.772499 3.755739 6 7 8 6 Cl 0.000000 7 Cl 3.594607 0.000000 8 Br 3.756935 3.815848 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 -1.500067 -0.605621 0.000625 2 13 0 1.507113 0.613576 0.000089 3 17 0 -1.737424 -2.686009 0.001282 4 35 0 -3.297194 0.789041 -0.000323 5 17 0 -0.000245 0.007125 -1.627915 6 17 0 -0.001078 0.014240 1.627163 7 17 0 1.758517 2.691964 -0.002198 8 35 0 3.284974 -0.805266 0.000868 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6236036 0.2264821 0.1891861 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 823.9563611734 Hartrees. Warning! Br atom 4 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.62D-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 -0.000863 -0.000053 -0.000491 Ang= -0.11 deg. Keep R1 ints in memory in canonical form, NReq=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.41629574 A.U. after 7 cycles NFock= 7 Conv=0.69D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. 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 -0.000287092 0.000046301 -0.000106242 2 13 -0.000270333 -0.000058702 -0.000183113 3 17 0.000078886 -0.000049291 0.000054682 4 35 0.000060668 0.000043923 -0.000005429 5 17 0.000209424 0.000038369 0.000154125 6 17 0.000056191 -0.000078241 0.000084438 7 17 0.000069484 -0.000022023 -0.000021104 8 35 0.000082771 0.000079665 0.000022642 ------------------------------------------------------------------- Cartesian Forces: Max 0.000287092 RMS 0.000116932 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000208900 RMS 0.000082618 Search for a local minimum. Step number 34 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 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 DE= -4.87D-06 DEPred=-6.11D-07 R= 7.96D+00 TightC=F SS= 1.41D+00 RLast= 1.11D-02 DXNew= 3.8911D+00 3.3248D-02 Trust test= 7.96D+00 RLast= 1.11D-02 DXMaxT set to 2.31D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 0 0 1 0 0 1 0 Eigenvalues --- 0.03176 0.03763 0.05800 0.07750 0.09360 Eigenvalues --- 0.11042 0.11832 0.14475 0.16585 0.17066 Eigenvalues --- 0.17738 0.18769 0.19450 0.19866 0.21109 Eigenvalues --- 0.21426 0.25089 15.46712 En-DIIS/RFO-DIIS IScMMF= 0 using points: 34 33 32 31 30 RFO step: Lambda=-5.57484087D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.11995 -1.32954 0.13518 0.35207 -0.27766 Iteration 1 RMS(Cart)= 0.00181276 RMS(Int)= 0.00000405 Iteration 2 RMS(Cart)= 0.00000193 RMS(Int)= 0.00000361 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000361 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95687 0.00000 0.00002 0.00002 0.00004 3.95691 R2 4.29876 0.00001 -0.00050 0.00063 0.00013 4.29889 R3 4.34105 0.00005 0.00038 -0.00007 0.00031 4.34136 R4 4.34095 0.00010 -0.00026 -0.00016 -0.00042 4.34053 R5 4.34650 -0.00021 -0.00019 -0.00017 -0.00036 4.34614 R6 4.34276 0.00003 0.00035 -0.00020 0.00015 4.34291 R7 3.95622 0.00001 0.00029 -0.00005 0.00024 3.95646 R8 4.29841 -0.00003 0.00034 -0.00079 -0.00045 4.29796 A1 2.11716 0.00017 0.00172 0.00049 0.00220 2.11936 A2 1.91692 0.00003 0.00061 -0.00018 0.00043 1.91735 A3 1.91968 -0.00013 -0.00257 -0.00008 -0.00265 1.91703 A4 1.93047 -0.00004 -0.00020 -0.00034 -0.00053 1.92994 A5 1.92877 -0.00002 -0.00012 0.00015 0.00002 1.92879 A6 1.57475 -0.00007 0.00005 -0.00026 -0.00021 1.57454 A7 1.57307 0.00000 0.00004 -0.00023 -0.00019 1.57289 A8 1.91738 0.00001 -0.00015 -0.00010 -0.00025 1.91713 A9 1.92624 0.00011 0.00232 0.00006 0.00238 1.92862 A10 1.91611 0.00007 0.00047 0.00026 0.00074 1.91685 A11 1.92840 0.00004 0.00036 0.00015 0.00050 1.92891 A12 2.12398 -0.00018 -0.00231 -0.00015 -0.00247 2.12151 A13 1.56722 0.00007 -0.00005 0.00023 0.00017 1.56739 A14 1.56810 0.00000 -0.00003 0.00026 0.00023 1.56833 D1 -1.93747 0.00015 0.00258 0.00010 0.00269 -1.93478 D2 1.96286 -0.00007 -0.00021 -0.00011 -0.00032 1.96254 D3 0.00678 -0.00001 -0.00006 -0.00011 -0.00017 0.00660 D4 1.93490 -0.00001 0.00037 -0.00019 0.00017 1.93507 D5 -1.96442 0.00009 0.00026 0.00056 0.00083 -1.96360 D6 -0.00678 0.00001 0.00006 0.00011 0.00017 -0.00661 D7 -0.00677 0.00001 0.00006 0.00011 0.00017 -0.00660 D8 -1.94661 -0.00007 -0.00045 -0.00006 -0.00051 -1.94711 D9 1.94758 0.00008 0.00082 0.00019 0.00101 1.94858 D10 0.00677 -0.00001 -0.00006 -0.00011 -0.00017 0.00660 D11 1.94778 0.00001 -0.00013 -0.00027 -0.00041 1.94737 D12 -1.94557 -0.00014 -0.00263 -0.00011 -0.00274 -1.94831 Item Value Threshold Converged? Maximum Force 0.000209 0.000450 YES RMS Force 0.000083 0.000300 YES Maximum Displacement 0.004846 0.001800 NO RMS Displacement 0.001813 0.001200 NO Predicted change in Energy=-5.643118D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.271580 -0.007700 0.000806 2 13 0 2.973500 -0.034808 0.004687 3 17 0 -1.285563 -1.839714 0.001776 4 35 0 -1.395450 1.970171 0.000143 5 17 0 1.351172 -0.014860 -1.625369 6 17 0 1.348199 -0.012453 1.629332 7 17 0 4.003067 1.788223 0.005040 8 35 0 4.075810 -2.024211 0.007149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245196 0.000000 3 Cl 2.093906 4.625723 0.000000 4 Br 2.274875 4.807046 3.811470 0.000000 5 Cl 2.297350 2.299877 3.595839 3.758532 0.000000 6 Cl 2.296911 2.298168 3.595070 3.756682 3.254703 7 Cl 4.636589 2.093669 6.413388 5.401584 3.597484 8 Br 4.792301 2.274382 5.364549 6.774202 3.758492 6 7 8 6 Cl 0.000000 7 Cl 3.595703 0.000000 8 Br 3.757460 3.813128 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 -1.501599 -0.606250 -0.000675 2 13 0 1.506211 0.612098 -0.000055 3 17 0 -1.736240 -2.686967 0.000681 4 35 0 -3.297540 0.790050 0.000467 5 17 0 -0.001670 0.008802 -1.628478 6 17 0 -0.001898 0.010104 1.626225 7 17 0 1.758689 2.690488 -0.000107 8 35 0 3.286657 -0.803115 0.000620 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6238479 0.2263870 0.1891361 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 823.9761908907 Hartrees. Warning! Br atom 4 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.61D-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 -0.000412 -0.000017 -0.000081 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.41629723 A.U. after 7 cycles NFock= 7 Conv=0.48D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. 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 -0.000227140 0.000027572 -0.000056322 2 13 -0.000213631 0.000058890 -0.000125553 3 17 0.000011595 -0.000003789 -0.000010614 4 35 0.000038867 -0.000018734 -0.000020126 5 17 0.000195790 -0.000013809 0.000121462 6 17 0.000142113 -0.000033140 0.000112752 7 17 0.000014023 -0.000003601 -0.000014942 8 35 0.000038383 -0.000013390 -0.000006657 ------------------------------------------------------------------- Cartesian Forces: Max 0.000227140 RMS 0.000094061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000204706 RMS 0.000053932 Search for a local minimum. Step number 35 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 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 DE= -1.49D-06 DEPred=-5.64D-07 R= 2.63D+00 TightC=F SS= 1.41D+00 RLast= 6.55D-03 DXNew= 3.8911D+00 1.9655D-02 Trust test= 2.63D+00 RLast= 6.55D-03 DXMaxT set to 2.31D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 0 0 1 0 0 1 0 Eigenvalues --- 0.02887 0.04410 0.05901 0.06242 0.08329 Eigenvalues --- 0.09555 0.11862 0.13015 0.15756 0.16867 Eigenvalues --- 0.17241 0.18630 0.19471 0.19865 0.20780 Eigenvalues --- 0.21339 0.24732 15.44567 En-DIIS/RFO-DIIS IScMMF= 0 using points: 35 34 33 32 31 RFO step: Lambda=-7.44597925D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.98398 0.30932 -0.42721 0.27753 -0.14362 Iteration 1 RMS(Cart)= 0.00041560 RMS(Int)= 0.00000173 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000172 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95691 0.00000 -0.00001 -0.00002 -0.00004 3.95687 R2 4.29889 -0.00003 -0.00018 -0.00014 -0.00033 4.29857 R3 4.34136 0.00005 -0.00004 0.00002 -0.00002 4.34134 R4 4.34053 0.00017 0.00007 0.00000 0.00007 4.34060 R5 4.34614 -0.00020 0.00005 -0.00002 0.00002 4.34616 R6 4.34291 0.00000 0.00001 -0.00003 -0.00001 4.34289 R7 3.95646 0.00000 0.00006 -0.00003 0.00003 3.95650 R8 4.29796 0.00003 0.00010 0.00017 0.00028 4.29824 A1 2.11936 0.00004 0.00024 0.00027 0.00051 2.11986 A2 1.91735 -0.00001 0.00016 -0.00016 -0.00001 1.91734 A3 1.91703 0.00002 -0.00026 0.00003 -0.00023 1.91680 A4 1.92994 -0.00004 0.00000 -0.00030 -0.00030 1.92964 A5 1.92879 0.00002 -0.00015 0.00008 -0.00007 1.92872 A6 1.57454 -0.00006 -0.00009 0.00001 -0.00008 1.57446 A7 1.57289 0.00004 -0.00009 0.00002 -0.00007 1.57281 A8 1.91713 -0.00001 0.00018 -0.00012 0.00005 1.91718 A9 1.92862 -0.00001 0.00033 -0.00007 0.00027 1.92888 A10 1.91685 0.00003 0.00021 0.00014 0.00035 1.91720 A11 1.92891 0.00001 0.00016 0.00006 0.00022 1.92913 A12 2.12151 -0.00004 -0.00062 -0.00002 -0.00064 2.12087 A13 1.56739 0.00004 0.00010 -0.00002 0.00008 1.56748 A14 1.56833 -0.00003 0.00008 -0.00001 0.00007 1.56840 D1 -1.93478 -0.00001 0.00026 -0.00011 0.00014 -1.93463 D2 1.96254 -0.00002 -0.00022 -0.00007 -0.00029 1.96225 D3 0.00660 -0.00001 -0.00003 -0.00011 -0.00013 0.00647 D4 1.93507 -0.00002 0.00013 -0.00006 0.00006 1.93513 D5 -1.96360 0.00007 0.00008 0.00042 0.00050 -1.96309 D6 -0.00661 0.00001 0.00003 0.00011 0.00013 -0.00647 D7 -0.00660 0.00001 0.00003 0.00011 0.00013 -0.00647 D8 -1.94711 -0.00003 -0.00019 -0.00003 -0.00022 -1.94733 D9 1.94858 0.00004 0.00022 0.00017 0.00039 1.94897 D10 0.00660 -0.00001 -0.00003 -0.00011 -0.00013 0.00647 D11 1.94737 -0.00001 0.00015 -0.00021 -0.00006 1.94732 D12 -1.94831 -0.00002 -0.00037 -0.00005 -0.00043 -1.94874 Item Value Threshold Converged? Maximum Force 0.000205 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.001391 0.001800 YES RMS Displacement 0.000416 0.001200 YES Predicted change in Energy=-8.602119D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.0939 -DE/DX = 0.0 ! ! R2 R(1,4) 2.2749 -DE/DX = 0.0 ! ! R3 R(1,5) 2.2974 -DE/DX = 0.0 ! ! R4 R(1,6) 2.2969 -DE/DX = 0.0002 ! ! R5 R(2,5) 2.2999 -DE/DX = -0.0002 ! ! R6 R(2,6) 2.2982 -DE/DX = 0.0 ! ! R7 R(2,7) 2.0937 -DE/DX = 0.0 ! ! R8 R(2,8) 2.2744 -DE/DX = 0.0 ! ! A1 A(3,1,4) 121.4302 -DE/DX = 0.0 ! ! A2 A(3,1,5) 109.856 -DE/DX = 0.0 ! ! A3 A(3,1,6) 109.8377 -DE/DX = 0.0 ! ! A4 A(4,1,5) 110.5772 -DE/DX = 0.0 ! ! A5 A(4,1,6) 110.5117 -DE/DX = 0.0 ! ! A6 A(5,1,6) 90.2143 -DE/DX = -0.0001 ! ! A7 A(5,2,6) 90.1197 -DE/DX = 0.0 ! ! A8 A(5,2,7) 109.8433 -DE/DX = 0.0 ! ! A9 A(5,2,8) 110.5017 -DE/DX = 0.0 ! ! A10 A(6,2,7) 109.8273 -DE/DX = 0.0 ! ! A11 A(6,2,8) 110.5182 -DE/DX = 0.0 ! ! A12 A(7,2,8) 121.5537 -DE/DX = 0.0 ! ! A13 A(1,5,2) 89.805 -DE/DX = 0.0 ! ! A14 A(1,6,2) 89.8585 -DE/DX = 0.0 ! ! D1 D(3,1,5,2) -110.8546 -DE/DX = 0.0 ! ! D2 D(4,1,5,2) 112.445 -DE/DX = 0.0 ! ! D3 D(6,1,5,2) 0.3783 -DE/DX = 0.0 ! ! D4 D(3,1,6,2) 110.8713 -DE/DX = 0.0 ! ! D5 D(4,1,6,2) -112.5057 -DE/DX = 0.0001 ! ! D6 D(5,1,6,2) -0.3786 -DE/DX = 0.0 ! ! D7 D(6,2,5,1) -0.3781 -DE/DX = 0.0 ! ! D8 D(7,2,5,1) -111.5613 -DE/DX = 0.0 ! ! D9 D(8,2,5,1) 111.6455 -DE/DX = 0.0 ! ! D10 D(5,2,6,1) 0.3782 -DE/DX = 0.0 ! ! D11 D(7,2,6,1) 111.5763 -DE/DX = 0.0 ! ! D12 D(8,2,6,1) -111.6301 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.271580 -0.007700 0.000806 2 13 0 2.973500 -0.034808 0.004687 3 17 0 -1.285563 -1.839714 0.001776 4 35 0 -1.395450 1.970171 0.000143 5 17 0 1.351172 -0.014860 -1.625369 6 17 0 1.348199 -0.012453 1.629332 7 17 0 4.003067 1.788223 0.005040 8 35 0 4.075810 -2.024211 0.007149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245196 0.000000 3 Cl 2.093906 4.625723 0.000000 4 Br 2.274875 4.807046 3.811470 0.000000 5 Cl 2.297350 2.299877 3.595839 3.758532 0.000000 6 Cl 2.296911 2.298168 3.595070 3.756682 3.254703 7 Cl 4.636589 2.093669 6.413388 5.401584 3.597484 8 Br 4.792301 2.274382 5.364549 6.774202 3.758492 6 7 8 6 Cl 0.000000 7 Cl 3.595703 0.000000 8 Br 3.757460 3.813128 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 -1.501599 -0.606250 -0.000675 2 13 0 1.506211 0.612098 -0.000055 3 17 0 -1.736240 -2.686967 0.000681 4 35 0 -3.297540 0.790050 0.000467 5 17 0 -0.001670 0.008802 -1.628478 6 17 0 -0.001898 0.010104 1.626225 7 17 0 1.758689 2.690488 -0.000107 8 35 0 3.286657 -0.803115 0.000620 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6238479 0.2263870 0.1891361 ********************************************************************** 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 -- -101.59188-101.59180-101.53736-101.53704 -56.16361 Alpha occ. eigenvalues -- -56.16331 -9.52761 -9.52749 -9.47112 -9.47080 Alpha occ. eigenvalues -- -7.28560 -7.28549 -7.28472 -7.28461 -7.28128 Alpha occ. eigenvalues -- -7.28117 -7.23075 -7.23043 -7.22609 -7.22587 Alpha occ. eigenvalues -- -7.22576 -7.22555 -4.25144 -4.25116 -2.80544 Alpha occ. eigenvalues -- -2.80516 -2.80464 -2.80435 -2.80293 -2.80265 Alpha occ. eigenvalues -- -0.91069 -0.88778 -0.83728 -0.83551 -0.78034 Alpha occ. eigenvalues -- -0.77928 -0.51124 -0.50848 -0.46395 -0.43352 Alpha occ. eigenvalues -- -0.42997 -0.41239 -0.40892 -0.40143 -0.38860 Alpha occ. eigenvalues -- -0.37179 -0.35663 -0.35272 -0.34930 -0.34823 Alpha occ. eigenvalues -- -0.32585 -0.32053 -0.32037 -0.31844 Alpha virt. eigenvalues -- -0.06385 -0.04768 -0.03206 0.01407 0.01970 Alpha virt. eigenvalues -- 0.02806 0.03035 0.05057 0.08428 0.11544 Alpha virt. eigenvalues -- 0.13242 0.14618 0.15181 0.16956 0.18324 Alpha virt. eigenvalues -- 0.19617 0.27902 0.32943 0.33016 0.33246 Alpha virt. eigenvalues -- 0.33674 0.35194 0.37258 0.37423 0.37830 Alpha virt. eigenvalues -- 0.41233 0.43377 0.44134 0.47425 0.47872 Alpha virt. eigenvalues -- 0.49369 0.52523 0.53266 0.53317 0.53585 Alpha virt. eigenvalues -- 0.54342 0.55201 0.55378 0.58853 0.61790 Alpha virt. eigenvalues -- 0.61942 0.63475 0.63955 0.64568 0.64678 Alpha virt. eigenvalues -- 0.67048 0.68885 0.74320 0.79832 0.80541 Alpha virt. eigenvalues -- 0.81851 0.84456 0.84683 0.84806 0.85499 Alpha virt. eigenvalues -- 0.85657 0.86736 0.89814 0.95095 0.95470 Alpha virt. eigenvalues -- 0.96896 0.97993 1.05160 1.06566 1.09200 Alpha virt. eigenvalues -- 1.14466 1.25525 1.25849 19.29767 19.40994 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.291239 -0.044012 0.419777 0.448463 0.199355 0.199324 2 Al -0.044012 11.290854 -0.004648 -0.001735 0.198767 0.199249 3 Cl 0.419777 -0.004648 16.823604 -0.017370 -0.018532 -0.018555 4 Br 0.448463 -0.001735 -0.017370 6.756684 -0.017973 -0.018044 5 Cl 0.199355 0.198767 -0.018532 -0.017973 16.884303 -0.050030 6 Cl 0.199324 0.199249 -0.018555 -0.018044 -0.050030 16.883086 7 Cl -0.004644 0.419916 -0.000003 0.000002 -0.018459 -0.018530 8 Br -0.001609 0.448285 0.000000 -0.000003 -0.017973 -0.018008 7 8 1 Al -0.004644 -0.001609 2 Al 0.419916 0.448285 3 Cl -0.000003 0.000000 4 Br 0.000002 -0.000003 5 Cl -0.018459 -0.017973 6 Cl -0.018530 -0.018008 7 Cl 16.822752 -0.017288 8 Br -0.017288 6.756029 Mulliken charges: 1 1 Al 0.492106 2 Al 0.493323 3 Cl -0.184274 4 Br -0.150025 5 Cl -0.159457 6 Cl -0.158492 7 Cl -0.183747 8 Br -0.149435 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.492106 2 Al 0.493323 3 Cl -0.184274 4 Br -0.150025 5 Cl -0.159457 6 Cl -0.158492 7 Cl -0.183747 8 Br -0.149435 Electronic spatial extent (au): = 2636.7501 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0183 Y= 0.0220 Z= 0.0006 Tot= 0.0286 Quadrupole moment (field-independent basis, Debye-Ang): XX= -116.9623 YY= -114.5761 ZZ= -102.9042 XY= -0.3474 XZ= 0.0032 YZ= 0.0032 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4814 YY= -3.0952 ZZ= 8.5766 XY= -0.3474 XZ= 0.0032 YZ= 0.0032 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.1273 YYY= -0.4506 ZZZ= 0.0575 XYY= -0.1523 XXY= -0.1961 XXZ= 0.0026 XZZ= -0.1037 YZZ= -0.1231 YYZ= 0.0172 XYZ= -0.0071 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3051.8081 YYYY= -1433.9953 ZZZZ= -521.3983 XXXY= -194.1474 XXXZ= 0.0107 YYYX= -216.1738 YYYZ= -0.0054 ZZZX= 0.0119 ZZZY= 0.0062 XXYY= -743.5205 XXZZ= -568.9701 YYZZ= -325.7464 XXYZ= 0.0170 YYXZ= 0.0089 ZZXY= -54.2019 N-N= 8.239761908907D+02 E-N=-7.231380297339D+03 KE= 2.329924572961D+03 1\1\GINC-CX1-14-33-2\FOpt\RB3LYP\Gen\Al2Br2Cl4\SCAN-USER-1\27-Jan-2014 \0\\# opt b3lyp/gen geom=connectivity gfinput pseudo=read\\Al2Cl4Br2 C 2h Optimisation\\0,1\Al,-0.2715796151,-0.0076998022,0.0008061299\Al,2. 9735004489,-0.0348081124,0.004687068\Cl,-1.285562911,-1.8397143705,0.0 017756155\Br,-1.3954495783,1.9701710698,0.0001427935\Cl,1.3511715001,- 0.0148603236,-1.625369052\Cl,1.3481992679,-0.0124525921,1.6293318073\C l,4.0030672784,1.788222805,0.0050400354\Br,4.075810039,-2.024210684,0. 0071493123\\Version=ES64L-G09RevD.01\State=1-A\HF=-2352.4162972\RMSD=4 .782e-09\RMSF=9.406e-05\Dipole=0.009945,0.0052266,0.0002609\Quadrupole =-3.9976426,-2.3788713,6.3765139,0.4454524,-0.0074249,0.0047564\PG=C01 [X(Al2Br2Cl4)]\\@ It is also a good rule not to put too much confidence in experimental results until they have been confirmed by Theory. -- Sir Arthur Eddington Job cpu time: 0 days 0 hours 25 minutes 31.4 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 27 14:56:08 2014.