Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 592. 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: EM64W-G09RevD.01 13-Apr-2013 23-May-2019 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\jwy17\Desktop\Inorg Year2\al2cl4br2_opt_jwy17.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt b3lyp/gen geom=connectivity gfinput integral=grid=ultrafine pseu do=read ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,71=1,74=-5,75=-5,82=7/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------- Al2Cl4Br2 Opt ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al -2.36464 -0.48761 0.51904 Al 0.40799 -0.55525 -1.67642 Br 2.38025 -1.39361 -2.73446 Br -2.35362 1.89609 0.69219 Cl 0.46855 0.90748 -3.37181 Cl -0.48494 0.00779 -0.06597 Cl -3.59199 -2.0095 1.61222 Cl -1.30797 -1.10773 -0.9618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 2.39 estimate D2E/DX2 ! ! R2 R(1,6) 2.03 estimate D2E/DX2 ! ! R3 R(1,7) 2.24 estimate D2E/DX2 ! ! R4 R(1,8) 1.922 estimate D2E/DX2 ! ! R5 R(2,3) 2.39 estimate D2E/DX2 ! ! R6 R(2,5) 2.24 estimate D2E/DX2 ! ! R7 R(2,6) 1.9256 estimate D2E/DX2 ! ! R8 R(2,8) 1.9392 estimate D2E/DX2 ! ! A1 A(4,1,6) 76.8923 estimate D2E/DX2 ! ! A2 A(4,1,7) 130.15 estimate D2E/DX2 ! ! A3 A(4,1,8) 112.0294 estimate D2E/DX2 ! ! A4 A(6,1,7) 144.4691 estimate D2E/DX2 ! ! A5 A(6,1,8) 49.2791 estimate D2E/DX2 ! ! A6 A(7,1,8) 117.261 estimate D2E/DX2 ! ! A7 A(3,2,5) 82.628 estimate D2E/DX2 ! ! A8 A(3,2,6) 148.8125 estimate D2E/DX2 ! ! A9 A(3,2,8) 142.5065 estimate D2E/DX2 ! ! A10 A(5,2,6) 117.0394 estimate D2E/DX2 ! ! A11 A(5,2,8) 119.2674 estimate D2E/DX2 ! ! A12 A(6,2,8) 50.5621 estimate D2E/DX2 ! ! A13 A(1,6,2) 126.8019 estimate D2E/DX2 ! ! A14 A(1,8,2) 132.7269 estimate D2E/DX2 ! ! D1 D(4,1,6,2) -128.5437 estimate D2E/DX2 ! ! D2 D(7,1,6,2) 87.053 estimate D2E/DX2 ! ! D3 D(8,1,6,2) 6.5749 estimate D2E/DX2 ! ! D4 D(4,1,8,2) 40.7304 estimate D2E/DX2 ! ! D5 D(6,1,8,2) -7.119 estimate D2E/DX2 ! ! D6 D(7,1,8,2) -146.9723 estimate D2E/DX2 ! ! D7 D(3,2,6,1) -135.0815 estimate D2E/DX2 ! ! D8 D(5,2,6,1) 100.5173 estimate D2E/DX2 ! ! D9 D(8,2,6,1) -6.3941 estimate D2E/DX2 ! ! D10 D(3,2,8,1) 145.7542 estimate D2E/DX2 ! ! D11 D(5,2,8,1) -94.9789 estimate D2E/DX2 ! ! D12 D(6,2,8,1) 7.3663 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 -2.364636 -0.487608 0.519041 2 13 0 0.407991 -0.555247 -1.676423 3 35 0 2.380252 -1.393609 -2.734457 4 35 0 -2.353623 1.896086 0.692187 5 17 0 0.468552 0.907483 -3.371814 6 17 0 -0.484944 0.007789 -0.065973 7 17 0 -3.591995 -2.009496 1.612223 8 17 0 -1.307971 -1.107729 -0.961802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.537244 0.000000 3 Br 5.824092 2.390000 0.000000 4 Br 2.390000 4.387011 6.706233 0.000000 5 Cl 5.011186 2.240000 3.058732 5.045604 0.000000 6 Cl 2.030000 1.925589 4.158614 2.762686 3.556289 7 Cl 2.240000 5.378654 7.412198 4.199239 7.059564 8 Cl 1.921974 1.939187 4.102076 3.584965 3.609055 6 7 8 6 Cl 0.000000 7 Cl 4.066884 0.000000 8 Cl 1.650534 3.557464 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 -2.080287 0.655844 0.125277 2 13 0 1.411075 0.102166 -0.000932 3 35 0 3.721126 0.581676 -0.382818 4 35 0 -2.605368 -1.640522 -0.278568 5 17 0 2.254688 -1.671079 1.076804 6 17 0 -0.373973 -0.067833 -0.702783 7 17 0 -3.424647 2.442295 0.262716 8 17 0 -0.241466 0.896940 0.629853 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7471366 0.2032207 0.1696481 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 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 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 17 No pseudopotential on this center. ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 3 0 S 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 **** 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 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 885.3931091781 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= 691 LenP2D= 4256. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 8.38D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -2351.59285011 A.U. after 21 cycles NFock= 21 Conv=0.80D-08 -V/T= 2.0079 ********************************************************************** 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 -- -101.69192-101.65823-101.54090-101.50049 -56.15903 Alpha occ. eigenvalues -- -56.14261 -9.63586 -9.62397 -9.47267 -9.43310 Alpha occ. eigenvalues -- -7.39495 -7.39057 -7.38662 -7.38345 -7.37760 Alpha occ. eigenvalues -- -7.37035 -7.23228 -7.22807 -7.22747 -7.19310 Alpha occ. eigenvalues -- -7.18836 -7.18749 -4.26042 -4.24473 -2.81629 Alpha occ. eigenvalues -- -2.81170 -2.80909 -2.80084 -2.79566 -2.79332 Alpha occ. eigenvalues -- -1.28076 -0.90175 -0.82864 -0.80376 -0.79398 Alpha occ. eigenvalues -- -0.75345 -0.73846 -0.64888 -0.64437 -0.52338 Alpha occ. eigenvalues -- -0.43614 -0.42668 -0.40897 -0.38149 -0.35235 Alpha occ. eigenvalues -- -0.34834 -0.34374 -0.33262 -0.32812 -0.32284 Alpha occ. eigenvalues -- -0.31529 -0.28850 -0.26116 -0.19114 Alpha virt. eigenvalues -- -0.15935 -0.11311 -0.09139 -0.03931 -0.02070 Alpha virt. eigenvalues -- -0.00533 0.01340 0.03862 0.07489 0.09828 Alpha virt. eigenvalues -- 0.11070 0.11843 0.12927 0.14048 0.15982 Alpha virt. eigenvalues -- 0.17990 0.18857 0.28502 0.30094 0.31459 Alpha virt. eigenvalues -- 0.33360 0.34209 0.36470 0.37108 0.38657 Alpha virt. eigenvalues -- 0.40468 0.41918 0.43450 0.43696 0.45671 Alpha virt. eigenvalues -- 0.46906 0.48894 0.49281 0.50794 0.51348 Alpha virt. eigenvalues -- 0.52060 0.54516 0.54662 0.55720 0.56330 Alpha virt. eigenvalues -- 0.57955 0.58894 0.59581 0.60212 0.62516 Alpha virt. eigenvalues -- 0.64818 0.66834 0.69641 0.75599 0.80621 Alpha virt. eigenvalues -- 0.85145 0.85537 0.86226 0.87917 0.89161 Alpha virt. eigenvalues -- 0.90305 0.92637 0.93038 0.95171 1.00609 Alpha virt. eigenvalues -- 1.00769 1.10809 1.12514 1.16608 1.16901 Alpha virt. eigenvalues -- 1.22350 1.30931 1.42446 19.11812 19.29344 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 12.626607 0.126655 -0.004156 0.225064 -0.004816 -0.966207 2 Al 0.126655 12.188854 0.316778 -0.000501 0.311526 -0.584027 3 Br -0.004156 0.316778 7.013428 0.000002 -0.106136 0.012310 4 Br 0.225064 -0.000501 0.000002 7.058806 0.000242 -0.040959 5 Cl -0.004816 0.311526 -0.106136 0.000242 17.093938 0.011719 6 Cl -0.966207 -0.584027 0.012310 -0.040959 0.011719 19.811957 7 Cl 0.248732 -0.004512 0.000001 -0.003237 0.000001 0.025451 8 Cl 0.650743 0.598915 -0.014403 -0.039781 -0.023985 -1.838957 7 8 1 Al 0.248732 0.650743 2 Al -0.004512 0.598915 3 Br 0.000001 -0.014403 4 Br -0.003237 -0.039781 5 Cl 0.000001 -0.023985 6 Cl 0.025451 -1.838957 7 Cl 17.006559 -0.015535 8 Cl -0.015535 17.437996 Mulliken charges: 1 1 Al 0.097379 2 Al 0.046311 3 Br -0.217825 4 Br -0.199636 5 Cl -0.282489 6 Cl 0.568714 7 Cl -0.257459 8 Cl 0.245005 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.097379 2 Al 0.046311 3 Br -0.217825 4 Br -0.199636 5 Cl -0.282489 6 Cl 0.568714 7 Cl -0.257459 8 Cl 0.245005 Electronic spatial extent (au): = 2916.8875 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8262 Y= 2.0519 Z= -1.4003 Tot= 3.7628 Quadrupole moment (field-independent basis, Debye-Ang): XX= -134.3542 YY= -115.8671 ZZ= -103.7402 XY= 2.8579 XZ= -0.9524 YZ= 2.0120 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.3670 YY= 2.1201 ZZ= 14.2469 XY= 2.8579 XZ= -0.9524 YZ= 2.0120 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.7940 YYY= -40.9987 ZZZ= -23.0710 XYY= 26.1704 XXY= -23.2253 XXZ= -3.7420 XZZ= 5.2535 YZZ= -9.4188 YYZ= -13.4646 XYZ= 8.8381 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4176.6825 YYYY= -1223.0386 ZZZZ= -327.0566 XXXY= 229.9531 XXXZ= -5.2330 YYYX= 254.9803 YYYZ= 14.3960 ZZZX= -23.6758 ZZZY= 13.5235 XXYY= -935.8807 XXZZ= -699.9689 YYZZ= -257.6976 XXYZ= 13.7116 YYXZ= -3.8583 ZZXY= 73.4914 N-N= 8.853931091781D+02 E-N=-7.352836976179D+03 KE= 2.333163621901D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 691 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 -0.199767659 0.025919683 0.164239083 2 13 0.207691496 0.014212268 -0.205680895 3 35 0.007312956 -0.021860471 0.020528616 4 35 -0.035058749 0.016031773 0.010593140 5 17 -0.027037086 0.008491046 0.020186457 6 17 0.365565173 0.420242560 0.381597535 7 17 0.012985722 0.015551658 -0.009980142 8 17 -0.331691852 -0.478588517 -0.381483796 ------------------------------------------------------------------- Cartesian Forces: Max 0.478588517 RMS 0.213884932 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.350849141 RMS 0.166617857 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 --- 0.04641 0.06092 0.07045 0.08826 0.08882 Eigenvalues --- 0.08882 0.10189 0.11808 0.17088 0.17088 Eigenvalues --- 0.18714 0.21948 0.23977 0.24997 0.30018 Eigenvalues --- 0.38391 0.42786 0.45022 RFO step: Lambda=-8.43137056D-01 EMin= 4.64101593D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.359 Iteration 1 RMS(Cart)= 0.05933788 RMS(Int)= 0.00258940 Iteration 2 RMS(Cart)= 0.00323142 RMS(Int)= 0.00064844 Iteration 3 RMS(Cart)= 0.00000452 RMS(Int)= 0.00064842 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00064842 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.51645 0.01659 0.00000 0.00639 0.00639 4.52283 R2 3.83614 0.28762 0.00000 0.08848 0.08859 3.92473 R3 4.23299 -0.02255 0.00000 -0.00798 -0.00798 4.22501 R4 3.63200 0.24822 0.00000 0.06913 0.06928 3.70128 R5 4.51645 0.00461 0.00000 0.00178 0.00178 4.51822 R6 4.23299 -0.01046 0.00000 -0.00370 -0.00370 4.22928 R7 3.63884 0.26736 0.00000 0.07396 0.07380 3.71263 R8 3.66453 0.25311 0.00000 0.07220 0.07210 3.73663 A1 1.34202 -0.05395 0.00000 -0.01738 -0.01765 1.32438 A2 2.27155 -0.01173 0.00000 -0.00583 -0.00634 2.26521 A3 1.95528 0.16697 0.00000 0.05369 0.05281 2.00809 A4 2.52146 0.02557 0.00000 0.01027 0.01063 2.53209 A5 0.86008 0.33551 0.00000 0.11183 0.11209 0.97217 A6 2.04659 -0.18165 0.00000 -0.05723 -0.05815 1.98844 A7 1.44213 0.10725 0.00000 0.03212 0.03018 1.47231 A8 2.59727 -0.14133 0.00000 -0.04606 -0.04559 2.55168 A9 2.48721 -0.18904 0.00000 -0.06122 -0.06056 2.42665 A10 2.04272 -0.08621 0.00000 -0.02798 -0.02836 2.01436 A11 2.08161 -0.06345 0.00000 -0.02048 -0.02067 2.06094 A12 0.88248 0.34492 0.00000 0.11595 0.11651 0.99899 A13 2.21311 -0.32906 0.00000 -0.11114 -0.11153 2.10158 A14 2.31652 -0.35085 0.00000 -0.11623 -0.11657 2.19995 D1 -2.24351 0.01003 0.00000 0.00642 0.00554 -2.23797 D2 1.51936 0.10969 0.00000 0.04012 0.04029 1.55965 D3 0.11475 -0.01510 0.00000 -0.00632 -0.00629 0.10847 D4 0.71088 0.11418 0.00000 0.04346 0.04414 0.75502 D5 -0.12425 0.02554 0.00000 0.00979 0.00927 -0.11498 D6 -2.56515 -0.06595 0.00000 -0.02064 -0.02036 -2.58551 D7 -2.35762 -0.08199 0.00000 -0.03115 -0.03016 -2.38777 D8 1.75436 0.08857 0.00000 0.03154 0.03032 1.78468 D9 -0.11160 0.01419 0.00000 0.00612 0.00606 -0.10554 D10 2.54389 0.05432 0.00000 0.02013 0.01910 2.56299 D11 -1.65769 -0.09034 0.00000 -0.03218 -0.03098 -1.68867 D12 0.12857 -0.02558 0.00000 -0.00967 -0.00914 0.11943 Item Value Threshold Converged? Maximum Force 0.350849 0.000450 NO RMS Force 0.166618 0.000300 NO Maximum Displacement 0.156983 0.001800 NO RMS Displacement 0.060303 0.001200 NO Predicted change in Energy=-2.892853D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.339052 -0.481587 0.514830 2 13 0 0.402368 -0.551962 -1.672384 3 35 0 2.366493 -1.429095 -2.716149 4 35 0 -2.371769 1.905169 0.689754 5 17 0 0.434287 0.922662 -3.355622 6 17 0 -0.411108 0.090860 -0.003596 7 17 0 -3.573063 -2.011330 1.580569 8 17 0 -1.354529 -1.187048 -1.024420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.507740 0.000000 3 Br 5.786117 2.390940 0.000000 4 Br 2.393381 4.394659 6.720761 0.000000 5 Cl 4.964244 2.238040 3.110162 5.020393 0.000000 6 Cl 2.076880 1.964642 4.169326 2.759827 3.555653 7 Cl 2.235777 5.339992 7.353850 4.192330 7.002367 8 Cl 1.958635 1.977342 4.094697 3.678992 3.617353 6 7 8 6 Cl 0.000000 7 Cl 4.114212 0.000000 8 Cl 1.888167 3.519560 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 -2.047919 0.669375 0.101938 2 13 0 1.408317 0.079526 -0.001748 3 35 0 3.716629 0.569253 -0.387049 4 35 0 -2.635139 -1.623108 -0.255790 5 17 0 2.197991 -1.701097 1.100351 6 17 0 -0.369014 -0.147674 -0.807534 7 17 0 -3.357341 2.475670 0.248266 8 17 0 -0.209125 0.970113 0.705794 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7265295 0.2040237 0.1702277 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 869.1428220440 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= 691 LenP2D= 4240. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 1.13D-02 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jwy17\Desktop\Inorg Year2\al2cl4br2_opt_jwy17.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 0.004551 0.000058 0.005002 Ang= 0.77 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -2351.89331219 A.U. after 16 cycles NFock= 16 Conv=0.41D-08 -V/T= 2.0084 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 691 LenP2D= 4240. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.097653934 0.026161832 0.091929428 2 13 0.123226596 0.024844853 -0.134285948 3 35 -0.006313446 -0.018632416 0.026717296 4 35 -0.042072802 0.000366852 0.011059195 5 17 -0.023627371 -0.000658859 0.023507140 6 17 0.297555911 0.324117664 0.304961405 7 17 0.024217662 0.027756731 -0.017497978 8 17 -0.275332616 -0.383956656 -0.306390538 ------------------------------------------------------------------- Cartesian Forces: Max 0.383956656 RMS 0.166078982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.296090587 RMS 0.135680889 Search for a local minimum. Step number 2 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.00D-01 DEPred=-2.89D-01 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 3.12D-01 DXNew= 5.0454D-01 9.3685D-01 Trust test= 1.04D+00 RLast= 3.12D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04658 0.06419 0.07595 0.08787 0.08883 Eigenvalues --- 0.09829 0.10803 0.12842 0.16483 0.17088 Eigenvalues --- 0.18492 0.21319 0.22372 0.27589 0.33784 Eigenvalues --- 0.40654 0.43405 0.80462 RFO step: Lambda=-5.43357506D-02 EMin= 4.65812660D-02 Quartic linear search produced a step of 0.74602. Iteration 1 RMS(Cart)= 0.18347585 RMS(Int)= 0.01384575 Iteration 2 RMS(Cart)= 0.01506210 RMS(Int)= 0.00582838 Iteration 3 RMS(Cart)= 0.00002709 RMS(Int)= 0.00582833 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00582833 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.52283 0.00175 0.00477 -0.15156 -0.14679 4.37604 R2 3.92473 0.20993 0.06609 -0.04750 0.01747 3.94221 R3 4.22501 -0.04070 -0.00595 -0.16557 -0.17152 4.05349 R4 3.70128 0.17574 0.05168 -0.01350 0.03822 3.73950 R5 4.51822 -0.01001 0.00133 -0.16659 -0.16526 4.35296 R6 4.22928 -0.01845 -0.00276 -0.07355 -0.07632 4.15297 R7 3.71263 0.19201 0.05506 0.00680 0.06172 3.77436 R8 3.73663 0.17917 0.05379 -0.01475 0.04031 3.77695 A1 1.32438 -0.02233 -0.01316 0.16013 0.14637 1.47075 A2 2.26521 -0.02058 -0.00473 -0.02768 -0.03529 2.22992 A3 2.00809 0.15189 0.03940 0.11835 0.13844 2.14653 A4 2.53209 0.00881 0.00793 -0.10193 -0.09480 2.43729 A5 0.97217 0.28382 0.08362 0.07605 0.16032 1.13250 A6 1.98844 -0.16623 -0.04338 -0.12023 -0.16286 1.82558 A7 1.47231 0.08865 0.02251 0.12045 0.14317 1.61548 A8 2.55168 -0.12195 -0.03401 -0.08396 -0.12138 2.43029 A9 2.42665 -0.16094 -0.04518 -0.10983 -0.15995 2.26670 A10 2.01436 -0.07163 -0.02116 0.00691 -0.00723 2.00713 A11 2.06094 -0.05619 -0.01542 -0.03806 -0.05297 2.00798 A12 0.99899 0.29314 0.08692 0.07022 0.15666 1.15565 A13 2.10158 -0.28067 -0.08320 -0.06872 -0.15359 1.94799 A14 2.19995 -0.29609 -0.08696 -0.08349 -0.17084 2.02912 D1 -2.23797 0.01342 0.00413 0.11153 0.09488 -2.14309 D2 1.55965 0.09251 0.03006 -0.00173 0.02617 1.58583 D3 0.10847 -0.00904 -0.00469 0.02881 0.02862 0.13709 D4 0.75502 0.11862 0.03293 0.18061 0.22286 0.97788 D5 -0.11498 0.01501 0.00692 -0.02887 -0.02707 -0.14205 D6 -2.58551 -0.04388 -0.01519 0.04177 0.02819 -2.55732 D7 -2.38777 -0.05601 -0.02250 0.11169 0.08622 -2.30156 D8 1.78468 0.06118 0.02262 -0.05873 -0.03825 1.74643 D9 -0.10554 0.00832 0.00452 -0.02877 -0.02875 -0.13429 D10 2.56299 0.03443 0.01425 -0.07155 -0.05517 2.50782 D11 -1.68867 -0.07031 -0.02311 -0.02743 -0.04397 -1.73264 D12 0.11943 -0.01479 -0.00682 0.02913 0.02742 0.14685 Item Value Threshold Converged? Maximum Force 0.296091 0.000450 NO RMS Force 0.135681 0.000300 NO Maximum Displacement 0.470690 0.001800 NO RMS Displacement 0.184811 0.001200 NO Predicted change in Energy=-3.147536D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.219262 -0.397255 0.481083 2 13 0 0.381883 -0.517637 -1.670643 3 35 0 2.183076 -1.630136 -2.578446 4 35 0 -2.569637 1.880945 0.703591 5 17 0 0.359060 0.969134 -3.288877 6 17 0 -0.243539 0.155341 0.102820 7 17 0 -3.323984 -1.991839 1.396492 8 17 0 -1.413970 -1.210884 -1.133039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.377925 0.000000 3 Br 5.501027 2.303488 0.000000 4 Br 2.315701 4.483487 6.759271 0.000000 5 Cl 4.767323 2.197656 3.253914 5.034726 0.000000 6 Cl 2.086127 1.997305 4.033060 2.957934 3.539632 7 Cl 2.145013 5.031307 6.801373 4.005946 6.654687 8 Cl 1.978858 1.998674 3.899194 3.777325 3.541717 6 7 8 6 Cl 0.000000 7 Cl 3.971537 0.000000 8 Cl 2.182620 3.264440 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 -1.869865 0.669814 0.044047 2 13 0 1.421786 -0.086640 -0.012383 3 35 0 3.615561 0.531435 -0.346133 4 35 0 -2.857650 -1.409305 -0.208975 5 17 0 1.997770 -1.944555 1.010400 6 17 0 -0.295192 -0.179859 -1.028514 7 17 0 -2.843116 2.565019 0.293166 8 17 0 -0.077219 0.920817 0.843604 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7252821 0.2137004 0.1782817 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 870.5950494178 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= 694 LenP2D= 4258. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 9.37D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jwy17\Desktop\Inorg Year2\al2cl4br2_opt_jwy17.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999374 -0.016250 -0.002402 0.031317 Ang= -4.05 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) = -2352.14907226 A.U. after 13 cycles NFock= 13 Conv=0.40D-08 -V/T= 2.0088 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 694 LenP2D= 4258. 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 -0.075447776 0.026209797 0.073913982 2 13 0.090309260 0.025529793 -0.109574358 3 35 -0.000071847 -0.014691970 0.016955869 4 35 -0.025877404 0.000380254 0.005392532 5 17 -0.013150006 -0.001849731 0.018378736 6 17 0.174159247 0.156769213 0.183423320 7 17 0.009658985 0.015028211 -0.002372238 8 17 -0.159580458 -0.207375567 -0.186117843 ------------------------------------------------------------------- Cartesian Forces: Max 0.207375567 RMS 0.097116839 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.150369437 RMS 0.073711562 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 DE= -2.56D-01 DEPred=-3.15D-01 R= 8.13D-01 TightC=F SS= 1.41D+00 RLast= 6.42D-01 DXNew= 8.4853D-01 1.9268D+00 Trust test= 8.13D-01 RLast= 6.42D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Linear search step of 1.160 exceeds DXMaxT= 0.849 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.24316893 RMS(Int)= 0.09062885 Iteration 2 RMS(Cart)= 0.14021514 RMS(Int)= 0.03440146 Iteration 3 RMS(Cart)= 0.01097361 RMS(Int)= 0.03335181 Iteration 4 RMS(Cart)= 0.00039245 RMS(Int)= 0.03335069 Iteration 5 RMS(Cart)= 0.00002450 RMS(Int)= 0.03335069 Iteration 6 RMS(Cart)= 0.00000147 RMS(Int)= 0.03335069 Iteration 7 RMS(Cart)= 0.00000009 RMS(Int)= 0.03335069 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.37604 0.00481 -0.29359 0.00000 -0.29359 4.08245 R2 3.94221 0.13305 0.03495 0.00000 0.03357 3.97578 R3 4.05349 -0.01716 -0.34304 0.00000 -0.34304 3.71045 R4 3.73950 0.13824 0.07643 0.00000 0.07909 3.81859 R5 4.35296 0.00036 -0.33052 0.00000 -0.33052 4.02244 R6 4.15297 -0.01465 -0.15263 0.00000 -0.15263 4.00033 R7 3.77436 0.13021 0.12345 0.00000 0.11850 3.89286 R8 3.77695 0.12507 0.08063 0.00000 0.08441 3.86135 A1 1.47075 -0.00889 0.29274 0.00000 0.25976 1.73051 A2 2.22992 -0.01721 -0.07058 0.00000 -0.07285 2.15706 A3 2.14653 0.05497 0.27688 0.00000 0.15598 2.30251 A4 2.43729 0.00228 -0.18960 0.00000 -0.18621 2.25108 A5 1.13250 0.13984 0.32065 0.00000 0.31335 1.44585 A6 1.82558 -0.07178 -0.32572 0.00000 -0.30747 1.51811 A7 1.61548 0.04881 0.28633 0.00000 0.28664 1.90211 A8 2.43029 -0.05919 -0.24277 0.00000 -0.25311 2.17718 A9 2.26670 -0.07642 -0.31990 0.00000 -0.33934 1.92736 A10 2.00713 -0.03627 -0.01447 0.00000 0.02152 2.02865 A11 2.00798 -0.03238 -0.10593 0.00000 -0.10277 1.90521 A12 1.15565 0.14493 0.31333 0.00000 0.29980 1.45545 A13 1.94799 -0.13499 -0.30719 0.00000 -0.30885 1.63914 A14 2.02912 -0.15037 -0.34168 0.00000 -0.33651 1.69261 D1 -2.14309 0.00001 0.18977 0.00000 0.07070 -2.07238 D2 1.58583 0.05204 0.05234 0.00000 0.03593 1.62175 D3 0.13709 -0.00105 0.05724 0.00000 0.08460 0.22169 D4 0.97788 0.07761 0.44572 0.00000 0.47104 1.44893 D5 -0.14205 0.00386 -0.05414 0.00000 -0.08264 -0.22469 D6 -2.55732 -0.00935 0.05639 0.00000 0.06544 -2.49188 D7 -2.30156 -0.02584 0.17243 0.00000 0.15716 -2.14440 D8 1.74643 0.02502 -0.07650 0.00000 -0.07806 1.66838 D9 -0.13429 0.00029 -0.05750 0.00000 -0.08465 -0.21894 D10 2.50782 0.00892 -0.11034 0.00000 -0.10236 2.40546 D11 -1.73264 -0.02312 -0.08793 0.00000 -0.05427 -1.78690 D12 0.14685 -0.00385 0.05484 0.00000 0.08244 0.22929 Item Value Threshold Converged? Maximum Force 0.150369 0.000450 NO RMS Force 0.073712 0.000300 NO Maximum Displacement 0.943458 0.001800 NO RMS Displacement 0.365221 0.001200 NO Predicted change in Energy=-4.127364D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.976694 -0.247413 0.361872 2 13 0 0.317867 -0.425890 -1.629376 3 35 0 1.724433 -1.910954 -2.218460 4 35 0 -2.803805 1.723145 0.677880 5 17 0 0.170290 1.028615 -3.160338 6 17 0 0.065821 0.253146 0.299103 7 17 0 -2.824728 -1.897424 1.004970 8 17 0 -1.519557 -1.265557 -1.322667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.043342 0.000000 3 Br 4.808723 2.128582 0.000000 4 Br 2.160341 4.436960 6.488482 0.000000 5 Cl 4.317841 2.116886 3.455945 4.905051 0.000000 6 Cl 2.103893 2.060012 3.711124 3.246401 3.546829 7 Cl 1.963485 4.356730 5.575441 3.635374 5.906067 8 Cl 2.020709 2.043340 3.426726 3.818877 3.390552 6 7 8 6 Cl 0.000000 7 Cl 3.671304 0.000000 8 Cl 2.729473 2.742375 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 -1.522582 0.592200 -0.048035 2 13 0 1.356382 -0.394365 -0.061594 3 35 0 3.280090 0.493130 -0.267904 4 35 0 -3.046928 -0.937176 -0.114748 5 17 0 1.565358 -2.281088 0.875323 6 17 0 -0.168584 -0.224160 -1.436059 7 17 0 -1.892808 2.478170 0.353616 8 17 0 0.143087 0.790003 1.078768 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7514180 0.2455556 0.2080570 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 893.8421366992 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 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= 707 LenP2D= 4361. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.42D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jwy17\Desktop\Inorg Year2\al2cl4br2_opt_jwy17.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998147 -0.028460 -0.004056 0.053629 Ang= -6.98 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) = -2352.29978595 A.U. after 12 cycles NFock= 12 Conv=0.68D-08 -V/T= 2.0088 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 707 LenP2D= 4361. 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 -0.018976501 0.032203491 0.027400350 2 13 0.020149525 0.039362371 -0.058817045 3 35 0.041003050 -0.040570543 -0.006931894 4 35 -0.023928069 0.036351753 0.005043979 5 17 -0.000738473 0.007862214 0.003734204 6 17 0.071791625 0.044376354 0.075487916 7 17 -0.040112216 -0.053124722 0.057272020 8 17 -0.049188941 -0.066460918 -0.103189530 ------------------------------------------------------------------- Cartesian Forces: Max 0.103189530 RMS 0.046075813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.108148631 RMS 0.036524376 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 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04790 0.08862 0.09630 0.09991 0.12920 Eigenvalues --- 0.13026 0.14316 0.14802 0.15743 0.17165 Eigenvalues --- 0.18670 0.19755 0.21209 0.30926 0.37917 Eigenvalues --- 0.42172 0.43857 0.78302 RFO step: Lambda=-9.85896006D-02 EMin= 4.79017091D-02 Quartic linear search produced a step of -0.06405. Iteration 1 RMS(Cart)= 0.12739385 RMS(Int)= 0.01029827 Iteration 2 RMS(Cart)= 0.01252029 RMS(Int)= 0.00277905 Iteration 3 RMS(Cart)= 0.00009916 RMS(Int)= 0.00277743 Iteration 4 RMS(Cart)= 0.00000045 RMS(Int)= 0.00277743 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.08245 0.04306 0.01880 0.15289 0.17169 4.25415 R2 3.97578 0.07135 -0.00215 0.08965 0.08694 4.06272 R3 3.71045 0.08073 0.02197 0.20297 0.22494 3.93539 R4 3.81859 0.10815 -0.00507 0.14584 0.14033 3.95891 R5 4.02244 0.05732 0.02117 0.21965 0.24082 4.26325 R6 4.00033 0.00275 0.00978 -0.02554 -0.01576 3.98457 R7 3.89286 0.06634 -0.00759 0.08277 0.07536 3.96822 R8 3.86135 0.06789 -0.00541 0.08857 0.08401 3.94536 A1 1.73051 -0.00328 -0.01664 0.07005 0.05449 1.78500 A2 2.15706 -0.02278 0.00467 -0.09395 -0.09374 2.06333 A3 2.30251 -0.01195 -0.00999 -0.02957 -0.03732 2.26519 A4 2.25108 0.00160 0.01193 -0.08064 -0.07758 2.17349 A5 1.44585 0.00970 -0.02007 0.03414 0.01573 1.46159 A6 1.51811 0.04088 0.01969 0.13430 0.15892 1.67703 A7 1.90211 0.01436 -0.01836 0.08230 0.06344 1.96555 A8 2.17718 -0.01222 0.01621 -0.06689 -0.05111 2.12607 A9 1.92736 0.00083 0.02174 -0.01926 0.00343 1.93078 A10 2.02865 -0.01696 -0.00138 -0.03830 -0.04139 1.98726 A11 1.90521 -0.00160 0.00658 -0.01346 -0.00698 1.89823 A12 1.45545 0.01974 -0.01920 0.04855 0.03093 1.48638 A13 1.63914 -0.00696 0.01978 -0.02955 -0.01098 1.62816 A14 1.69261 -0.01954 0.02155 -0.05055 -0.03006 1.66255 D1 -2.07238 0.00414 -0.00453 0.02190 0.02215 -2.05023 D2 1.62175 0.05458 -0.00230 0.22045 0.21162 1.83338 D3 0.22169 -0.00687 -0.00542 -0.00628 -0.01317 0.20852 D4 1.44893 0.01215 -0.03017 0.13326 0.09966 1.54859 D5 -0.22469 0.00753 0.00529 0.00770 0.01440 -0.21030 D6 -2.49188 0.01607 -0.00419 0.12402 0.11422 -2.37766 D7 -2.14440 -0.00851 -0.01007 0.00178 -0.00720 -2.15159 D8 1.66838 0.01167 0.00500 0.00991 0.01467 1.68305 D9 -0.21894 0.00463 0.00542 0.00310 0.01020 -0.20874 D10 2.40546 -0.01339 0.00656 -0.06384 -0.05713 2.34833 D11 -1.78690 0.00379 0.00348 0.01719 0.01943 -1.76747 D12 0.22929 -0.00773 -0.00528 -0.00788 -0.01444 0.21486 Item Value Threshold Converged? Maximum Force 0.108149 0.000450 NO RMS Force 0.036524 0.000300 NO Maximum Displacement 0.520864 0.001800 NO RMS Displacement 0.137156 0.001200 NO Predicted change in Energy=-6.435360D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.002990 -0.258648 0.318242 2 13 0 0.335209 -0.423894 -1.695404 3 35 0 1.826399 -2.017260 -2.267375 4 35 0 -2.935743 1.760596 0.665391 5 17 0 0.242937 1.143226 -3.103090 6 17 0 0.096023 0.205686 0.293555 7 17 0 -2.836197 -1.906833 1.280599 8 17 0 -1.572011 -1.245204 -1.478937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.090186 0.000000 3 Br 4.943921 2.256017 0.000000 4 Br 2.251197 4.587426 6.749171 0.000000 5 Cl 4.326078 2.108544 3.632415 4.968562 0.000000 6 Cl 2.149900 2.099891 3.807106 3.427479 3.526721 7 Cl 2.082518 4.594944 5.860044 3.720004 6.164467 8 Cl 2.094967 2.087797 3.573079 3.936082 3.411233 6 7 8 6 Cl 0.000000 7 Cl 3.746319 0.000000 8 Cl 2.833575 3.106599 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 -1.513990 0.589426 0.005106 2 13 0 1.401715 -0.433491 -0.034299 3 35 0 3.424504 0.547560 -0.222643 4 35 0 -3.156380 -0.945922 -0.109570 5 17 0 1.524845 -2.416699 0.671167 6 17 0 -0.112360 -0.130590 -1.457453 7 17 0 -2.049054 2.587826 0.243821 8 17 0 0.170406 0.660376 1.248755 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7080821 0.2288406 0.1929565 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 865.0360875953 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 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= 4301. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.32D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jwy17\Desktop\Inorg Year2\al2cl4br2_opt_jwy17.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999803 -0.019576 0.003121 0.000975 Ang= -2.27 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) = -2352.36695474 A.U. after 11 cycles NFock= 11 Conv=0.90D-08 -V/T= 2.0092 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4301. 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 -0.032940711 0.007050710 0.032040416 2 13 0.036982335 0.009748889 -0.049938125 3 35 0.006735848 -0.006212353 0.003646258 4 35 -0.007033984 0.006945197 -0.001867300 5 17 0.000727153 0.003770973 0.002692763 6 17 0.048634393 0.028941390 0.057785177 7 17 -0.003111572 -0.004595702 0.014497709 8 17 -0.049993462 -0.045649104 -0.058856899 ------------------------------------------------------------------- Cartesian Forces: Max 0.058856899 RMS 0.029699006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.058153100 RMS 0.019941565 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= -6.72D-02 DEPred=-6.44D-02 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 5.53D-01 DXNew= 1.4270D+00 1.6601D+00 Trust test= 1.04D+00 RLast= 5.53D-01 DXMaxT set to 1.43D+00 ITU= 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04779 0.08875 0.10099 0.10955 0.13191 Eigenvalues --- 0.13737 0.14388 0.14956 0.15713 0.17173 Eigenvalues --- 0.18940 0.19241 0.25076 0.29731 0.35474 Eigenvalues --- 0.42019 0.42710 0.62698 RFO step: Lambda=-3.90453819D-02 EMin= 4.77935550D-02 Quartic linear search produced a step of 1.23258. Iteration 1 RMS(Cart)= 0.20096166 RMS(Int)= 0.04267091 Iteration 2 RMS(Cart)= 0.08013789 RMS(Int)= 0.01307532 Iteration 3 RMS(Cart)= 0.00341983 RMS(Int)= 0.01255500 Iteration 4 RMS(Cart)= 0.00004545 RMS(Int)= 0.01255498 Iteration 5 RMS(Cart)= 0.00000075 RMS(Int)= 0.01255498 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.25415 0.00886 0.21163 -0.04704 0.16459 4.41874 R2 4.06272 0.04503 0.10716 0.05670 0.16273 4.22546 R3 3.93539 0.01158 0.27725 -0.13401 0.14325 4.07863 R4 3.95891 0.05815 0.17297 0.06160 0.23433 4.19325 R5 4.26325 0.00792 0.29683 -0.09837 0.19846 4.46171 R6 3.98457 0.00097 -0.01943 -0.02555 -0.04498 3.93959 R7 3.96822 0.04925 0.09289 0.09286 0.18374 4.15196 R8 3.94536 0.05356 0.10355 0.11282 0.21974 4.16511 A1 1.78500 -0.00315 0.06717 0.08741 0.16850 1.95350 A2 2.06333 -0.00346 -0.11554 0.00707 -0.11794 1.94538 A3 2.26519 -0.01050 -0.04600 -0.07914 -0.14031 2.12488 A4 2.17349 -0.00598 -0.09563 -0.14485 -0.26773 1.90577 A5 1.46159 0.01667 0.01939 0.06189 0.08355 1.54514 A6 1.67703 0.00972 0.19588 0.03891 0.26834 1.94537 A7 1.96555 0.00793 0.07819 0.07527 0.14727 2.11282 A8 2.12607 -0.01073 -0.06300 -0.09306 -0.15981 1.96626 A9 1.93078 -0.00137 0.00423 -0.02130 -0.01515 1.91564 A10 1.98726 -0.00934 -0.05102 -0.02113 -0.07420 1.91306 A11 1.89823 0.00050 -0.00860 0.01876 0.01159 1.90983 A12 1.48638 0.01680 0.03812 0.04276 0.08273 1.56911 A13 1.62816 -0.01343 -0.01353 -0.04868 -0.06624 1.56192 A14 1.66255 -0.01916 -0.03705 -0.05801 -0.09603 1.56651 D1 -2.05023 0.00569 0.02731 0.07191 0.08829 -1.96194 D2 1.83338 0.02166 0.26084 0.10606 0.32540 2.15878 D3 0.20852 -0.00199 -0.01623 0.00595 -0.00883 0.19970 D4 1.54859 0.01166 0.12284 0.15694 0.26035 1.80894 D5 -0.21030 0.00247 0.01774 -0.00435 0.01124 -0.19905 D6 -2.37766 0.00817 0.14079 0.14055 0.25743 -2.12023 D7 -2.15159 -0.00571 -0.00887 0.00842 0.00550 -2.14609 D8 1.68305 0.00904 0.01808 0.03418 0.04694 1.72999 D9 -0.20874 0.00167 0.01257 -0.00386 0.00774 -0.20100 D10 2.34833 -0.00790 -0.07042 -0.08335 -0.15391 2.19442 D11 -1.76747 0.00152 0.02395 0.01010 0.03601 -1.73146 D12 0.21486 -0.00272 -0.01779 0.00308 -0.01230 0.20256 Item Value Threshold Converged? Maximum Force 0.058153 0.000450 NO RMS Force 0.019942 0.000300 NO Maximum Displacement 0.744651 0.001800 NO RMS Displacement 0.264972 0.001200 NO Predicted change in Energy=-1.704484D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.027827 -0.282855 0.228764 2 13 0 0.328253 -0.416077 -1.813546 3 35 0 1.812283 -2.199131 -2.252703 4 35 0 -3.228785 1.697351 0.551414 5 17 0 0.416373 1.352376 -2.913986 6 17 0 0.180413 0.054316 0.327531 7 17 0 -2.581337 -1.786644 1.674652 8 17 0 -1.745745 -1.161669 -1.789143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.120880 0.000000 3 Br 4.957443 2.361035 0.000000 4 Br 2.338294 4.765725 6.961179 0.000000 5 Cl 4.304065 2.084744 3.872862 5.041348 0.000000 6 Cl 2.236015 2.197120 3.794553 3.791084 3.499724 7 Cl 2.158320 4.744649 5.907466 3.717402 6.316273 8 Cl 2.218971 2.204080 3.735074 3.981408 3.501492 6 7 8 6 Cl 0.000000 7 Cl 3.582057 0.000000 8 Cl 3.109503 3.617552 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 -1.451723 0.574702 0.092651 2 13 0 1.458335 -0.548397 -0.007864 3 35 0 3.503116 0.630950 -0.057818 4 35 0 -3.297423 -0.855635 -0.030437 5 17 0 1.419787 -2.631363 0.069114 6 17 0 0.035438 0.159905 -1.524772 7 17 0 -2.049801 2.646078 -0.007588 8 17 0 0.166034 0.267850 1.580111 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6604768 0.2169638 0.1833872 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 834.5551877265 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= 698 LenP2D= 4236. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 4.97D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jwy17\Desktop\Inorg Year2\al2cl4br2_opt_jwy17.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998526 -0.053385 0.004449 0.008714 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) = -2352.40437559 A.U. after 12 cycles NFock= 12 Conv=0.26D-08 -V/T= 2.0096 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 698 LenP2D= 4236. 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 -0.023398675 0.000730228 0.032034411 2 13 0.028516250 -0.013766256 -0.017855001 3 35 -0.011202167 0.013903735 0.003852033 4 35 0.008218810 -0.010533692 -0.007537021 5 17 0.001204041 0.002966748 -0.002791584 6 17 0.012722187 0.007973455 0.019107313 7 17 0.005344686 0.008512378 -0.013177688 8 17 -0.021405132 -0.009786596 -0.013632464 ------------------------------------------------------------------- Cartesian Forces: Max 0.032034411 RMS 0.014559818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020055227 RMS 0.008074595 Search for a local minimum. Step number 6 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -3.74D-02 DEPred=-1.70D-02 R= 2.20D+00 TightC=F SS= 1.41D+00 RLast= 9.02D-01 DXNew= 2.4000D+00 2.7067D+00 Trust test= 2.20D+00 RLast= 9.02D-01 DXMaxT set to 2.40D+00 ITU= 1 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04728 0.07677 0.08897 0.10829 0.13049 Eigenvalues --- 0.14479 0.15549 0.15694 0.16108 0.17158 Eigenvalues --- 0.18354 0.18546 0.24469 0.29204 0.35216 Eigenvalues --- 0.42584 0.42889 0.60261 RFO step: Lambda=-8.28466299D-03 EMin= 4.72817657D-02 Quartic linear search produced a step of 0.06631. Iteration 1 RMS(Cart)= 0.05104027 RMS(Int)= 0.00105289 Iteration 2 RMS(Cart)= 0.00099624 RMS(Int)= 0.00055980 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00055980 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.41874 -0.01418 0.01091 -0.10384 -0.09292 4.32581 R2 4.22546 0.01290 0.01079 0.03768 0.04842 4.27387 R3 4.07863 -0.01613 0.00950 -0.03333 -0.02383 4.05480 R4 4.19325 0.01220 0.01554 0.03839 0.05394 4.24719 R5 4.46171 -0.01826 0.01316 -0.11886 -0.10570 4.35601 R6 3.93959 0.00404 -0.00298 0.02146 0.01847 3.95807 R7 4.15196 0.01827 0.01218 0.04034 0.05242 4.20438 R8 4.16511 0.02006 0.01457 0.04623 0.06094 4.22604 A1 1.95350 -0.00171 0.01117 0.00681 0.01874 1.97224 A2 1.94538 0.00923 -0.00782 0.03228 0.02476 1.97014 A3 2.12488 -0.00984 -0.00930 -0.06206 -0.07180 2.05308 A4 1.90577 0.00067 -0.01775 -0.00255 -0.02115 1.88462 A5 1.54514 0.00526 0.00554 -0.00084 0.00469 1.54983 A6 1.94537 -0.00403 0.01779 0.02228 0.04189 1.98725 A7 2.11282 -0.00105 0.00977 0.00520 0.01442 2.12725 A8 1.96626 -0.00099 -0.01060 -0.01331 -0.02414 1.94212 A9 1.91564 0.00066 -0.00100 0.00554 0.00456 1.92020 A10 1.91306 0.00006 -0.00492 0.00093 -0.00413 1.90893 A11 1.90983 0.00011 0.00077 0.00335 0.00417 1.91400 A12 1.56911 0.00214 0.00549 -0.00361 0.00188 1.57100 A13 1.56192 -0.00326 -0.00439 0.00650 0.00182 1.56374 A14 1.56651 -0.00355 -0.00637 0.00491 -0.00153 1.56498 D1 -1.96194 0.00758 0.00585 0.05052 0.05562 -1.90631 D2 2.15878 -0.00353 0.02158 0.00635 0.02630 2.18508 D3 0.19970 -0.00124 -0.00059 -0.01678 -0.01730 0.18240 D4 1.80894 0.00023 0.01726 0.00844 0.02509 1.83403 D5 -0.19905 0.00132 0.00075 0.01699 0.01760 -0.18145 D6 -2.12023 -0.00108 0.01707 0.01750 0.03344 -2.08680 D7 -2.14609 0.00009 0.00036 0.01499 0.01575 -2.13034 D8 1.72999 0.00255 0.00311 0.01963 0.02234 1.75233 D9 -0.20100 0.00161 0.00051 0.01729 0.01772 -0.18328 D10 2.19442 -0.00171 -0.01021 -0.03230 -0.04261 2.15181 D11 -1.73146 -0.00248 0.00239 -0.01755 -0.01496 -1.74642 D12 0.20256 -0.00159 -0.00082 -0.01747 -0.01811 0.18444 Item Value Threshold Converged? Maximum Force 0.020055 0.000450 NO RMS Force 0.008075 0.000300 NO Maximum Displacement 0.125582 0.001800 NO RMS Displacement 0.050986 0.001200 NO Predicted change in Energy=-4.394181D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.036200 -0.296498 0.255180 2 13 0 0.333606 -0.415053 -1.833837 3 35 0 1.757548 -2.182362 -2.236949 4 35 0 -3.235844 1.639512 0.484959 5 17 0 0.465731 1.379011 -2.906634 6 17 0 0.199541 0.033762 0.341158 7 17 0 -2.544768 -1.772754 1.726945 8 17 0 -1.785987 -1.127948 -1.817839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.161333 0.000000 3 Br 4.915253 2.305101 0.000000 4 Br 2.289122 4.726418 6.851968 0.000000 5 Cl 4.366240 2.094520 3.847160 5.027168 0.000000 6 Cl 2.261636 2.224862 3.739683 3.794862 3.525436 7 Cl 2.145708 4.775726 5.864312 3.696440 6.361350 8 Cl 2.247515 2.236326 3.720764 3.881211 3.541264 6 7 8 6 Cl 0.000000 7 Cl 3.565829 0.000000 8 Cl 3.154863 3.681985 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 -1.473981 0.579710 0.078513 2 13 0 1.479964 -0.542959 -0.010096 3 35 0 3.439554 0.670911 -0.014040 4 35 0 -3.234349 -0.881005 -0.008051 5 17 0 1.475964 -2.637352 -0.032768 6 17 0 0.058079 0.214451 -1.544563 7 17 0 -2.086839 2.632673 -0.039019 8 17 0 0.125741 0.194672 1.609513 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6514394 0.2215427 0.1865980 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 830.9563285791 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= 699 LenP2D= 4237. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.21D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jwy17\Desktop\Inorg Year2\al2cl4br2_opt_jwy17.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999936 -0.009257 0.001573 -0.006375 Ang= -1.30 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) = -2352.41078923 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0096 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 699 LenP2D= 4237. 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 -0.012114722 -0.005613550 0.023179462 2 13 0.016014578 -0.004421490 -0.011056427 3 35 -0.004115564 0.005538998 0.000966996 4 35 0.002923266 -0.001603276 -0.004973304 5 17 0.000570406 0.000004041 -0.001093721 6 17 0.007155589 0.005735086 0.012374852 7 17 0.004116120 0.005944411 -0.011846492 8 17 -0.014549674 -0.005584219 -0.007551367 ------------------------------------------------------------------- Cartesian Forces: Max 0.023179462 RMS 0.008966372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013191374 RMS 0.005188478 Search for a local minimum. Step number 7 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -6.41D-03 DEPred=-4.39D-03 R= 1.46D+00 TightC=F SS= 1.41D+00 RLast= 2.26D-01 DXNew= 4.0363D+00 6.7883D-01 Trust test= 1.46D+00 RLast= 2.26D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04479 0.06740 0.08847 0.10189 0.13387 Eigenvalues --- 0.14382 0.15267 0.15701 0.15916 0.16629 Eigenvalues --- 0.17563 0.18459 0.20835 0.29350 0.33804 Eigenvalues --- 0.42574 0.42989 0.53515 RFO step: Lambda=-2.76167419D-03 EMin= 4.47893706D-02 Quartic linear search produced a step of 0.93171. Iteration 1 RMS(Cart)= 0.05464738 RMS(Int)= 0.00192614 Iteration 2 RMS(Cart)= 0.00195941 RMS(Int)= 0.00039193 Iteration 3 RMS(Cart)= 0.00000131 RMS(Int)= 0.00039193 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00039193 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.32581 -0.00339 -0.08658 0.04917 -0.03741 4.28840 R2 4.27387 0.00758 0.04511 0.01312 0.05822 4.33210 R3 4.05480 -0.01319 -0.02221 -0.06724 -0.08945 3.96535 R4 4.24719 0.00652 0.05026 0.01039 0.06066 4.30784 R5 4.35601 -0.00696 -0.09848 0.01407 -0.08441 4.27160 R6 3.95807 0.00060 0.01721 -0.01044 0.00677 3.96484 R7 4.20438 0.01233 0.04884 0.02238 0.07124 4.27562 R8 4.22604 0.01304 0.05677 0.02325 0.08000 4.30604 A1 1.97224 -0.00169 0.01746 -0.00058 0.01543 1.98766 A2 1.97014 0.00858 0.02307 0.05050 0.07314 2.04328 A3 2.05308 -0.00734 -0.06690 -0.04239 -0.10899 1.94409 A4 1.88462 0.00122 -0.01970 0.01370 -0.00618 1.87843 A5 1.54983 0.00370 0.00437 -0.00077 0.00314 1.55297 A6 1.98725 -0.00523 0.03903 -0.02764 0.01149 1.99874 A7 2.12725 -0.00134 0.01344 -0.00650 0.00676 2.13401 A8 1.94212 0.00048 -0.02250 0.00806 -0.01449 1.92762 A9 1.92020 0.00054 0.00425 0.00478 0.00889 1.92909 A10 1.90893 0.00052 -0.00385 0.00676 0.00301 1.91194 A11 1.91400 -0.00058 0.00388 -0.00685 -0.00287 1.91113 A12 1.57100 0.00107 0.00175 -0.00610 -0.00465 1.56635 A13 1.56374 -0.00221 0.00170 0.00600 0.00736 1.57110 A14 1.56498 -0.00213 -0.00143 0.00642 0.00473 1.56971 D1 -1.90631 0.00569 0.05182 0.03277 0.08536 -1.82096 D2 2.18508 -0.00514 0.02451 -0.04249 -0.01838 2.16669 D3 0.18240 -0.00105 -0.01612 -0.01469 -0.03083 0.15157 D4 1.83403 -0.00042 0.02337 0.00394 0.02848 1.86251 D5 -0.18145 0.00107 0.01640 0.01465 0.03096 -0.15049 D6 -2.08680 -0.00129 0.03115 0.00355 0.03477 -2.05203 D7 -2.13034 0.00022 0.01467 0.01147 0.02613 -2.10421 D8 1.75233 0.00118 0.02081 0.00663 0.02725 1.77958 D9 -0.18328 0.00133 0.01651 0.01533 0.03167 -0.15161 D10 2.15181 -0.00027 -0.03970 -0.00833 -0.04810 2.10370 D11 -1.74642 -0.00218 -0.01394 -0.01931 -0.03305 -1.77947 D12 0.18444 -0.00129 -0.01688 -0.01532 -0.03197 0.15247 Item Value Threshold Converged? Maximum Force 0.013191 0.000450 NO RMS Force 0.005188 0.000300 NO Maximum Displacement 0.164312 0.001800 NO RMS Displacement 0.054796 0.001200 NO Predicted change in Energy=-3.584828D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.041048 -0.309714 0.318238 2 13 0 0.342393 -0.411862 -1.846579 3 35 0 1.704116 -2.174865 -2.230101 4 35 0 -3.258242 1.603900 0.398009 5 17 0 0.512183 1.387384 -2.912378 6 17 0 0.225631 0.029174 0.369504 7 17 0 -2.494457 -1.789663 1.735045 8 17 0 -1.836949 -1.076685 -1.818754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.221437 0.000000 3 Br 4.898886 2.260434 0.000000 4 Br 2.269326 4.697451 6.768384 0.000000 5 Cl 4.453764 2.098105 3.817830 5.022116 0.000000 6 Cl 2.292446 2.262559 3.715058 3.823342 3.563369 7 Cl 2.098373 4.772220 5.787813 3.726567 6.382167 8 Cl 2.279613 2.278661 3.730195 3.757612 3.575762 6 7 8 6 Cl 0.000000 7 Cl 3.545666 0.000000 8 Cl 3.204003 3.683767 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 -1.509275 0.618630 0.030659 2 13 0 1.495000 -0.543026 -0.019815 3 35 0 3.389090 0.689090 0.042416 4 35 0 -3.188067 -0.908253 0.019385 5 17 0 1.524567 -2.638759 -0.115082 6 17 0 0.077015 0.266001 -1.586329 7 17 0 -2.058422 2.642323 -0.048554 8 17 0 0.053884 0.123838 1.614436 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6393096 0.2255301 0.1891691 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 827.6627866232 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 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= 699 LenP2D= 4238. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.59D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jwy17\Desktop\Inorg Year2\al2cl4br2_opt_jwy17.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999953 -0.008728 0.002538 -0.003300 Ang= -1.11 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) = -2352.41485288 A.U. after 11 cycles NFock= 11 Conv=0.37D-08 -V/T= 2.0096 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 699 LenP2D= 4238. 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 -0.001391734 -0.001445951 0.005797322 2 13 0.001708824 0.003568176 -0.003344387 3 35 0.002453373 -0.002941155 -0.001185035 4 35 0.000374929 0.002293896 -0.001568688 5 17 0.000240229 -0.001107273 -0.000118917 6 17 0.001749084 0.003739158 0.005403610 7 17 0.000478271 -0.001610637 -0.002493387 8 17 -0.005612977 -0.002496215 -0.002490517 ------------------------------------------------------------------- Cartesian Forces: Max 0.005797322 RMS 0.002805703 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005465519 RMS 0.002215315 Search for a local minimum. Step number 8 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 8 DE= -4.06D-03 DEPred=-3.58D-03 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 2.68D-01 DXNew= 4.0363D+00 8.0287D-01 Trust test= 1.13D+00 RLast= 2.68D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04214 0.07023 0.09005 0.09509 0.13588 Eigenvalues --- 0.14421 0.15054 0.15645 0.15831 0.16472 Eigenvalues --- 0.17617 0.18601 0.22499 0.29517 0.33253 Eigenvalues --- 0.42596 0.43147 0.50798 RFO step: Lambda=-6.92260202D-04 EMin= 4.21375526D-02 Quartic linear search produced a step of 0.23412. Iteration 1 RMS(Cart)= 0.02355923 RMS(Int)= 0.00038776 Iteration 2 RMS(Cart)= 0.00037760 RMS(Int)= 0.00015943 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00015943 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.28840 0.00168 -0.00876 0.00330 -0.00546 4.28294 R2 4.33210 0.00198 0.01363 0.00155 0.01518 4.34727 R3 3.96535 -0.00065 -0.02094 -0.00066 -0.02161 3.94375 R4 4.30784 0.00202 0.01420 0.00335 0.01756 4.32540 R5 4.27160 0.00397 -0.01976 0.03796 0.01820 4.28980 R6 3.96484 -0.00087 0.00159 -0.00516 -0.00357 3.96127 R7 4.27562 0.00547 0.01668 0.01074 0.02742 4.30304 R8 4.30604 0.00469 0.01873 0.00899 0.02771 4.33376 A1 1.98766 -0.00244 0.00361 -0.00715 -0.00408 1.98358 A2 2.04328 0.00451 0.01712 0.02334 0.03999 2.08328 A3 1.94409 -0.00218 -0.02552 -0.01092 -0.03655 1.90754 A4 1.87843 0.00117 -0.00145 0.00672 0.00518 1.88361 A5 1.55297 0.00223 0.00074 0.00287 0.00343 1.55640 A6 1.99874 -0.00410 0.00269 -0.02063 -0.01805 1.98070 A7 2.13401 -0.00111 0.00158 -0.00442 -0.00285 2.13116 A8 1.92762 0.00087 -0.00339 0.00427 0.00086 1.92848 A9 1.92909 0.00008 0.00208 0.00117 0.00322 1.93231 A10 1.91194 0.00039 0.00070 0.00333 0.00410 1.91603 A11 1.91113 -0.00048 -0.00067 -0.00255 -0.00315 1.90798 A12 1.56635 0.00083 -0.00109 -0.00054 -0.00175 1.56460 A13 1.57110 -0.00151 0.00172 0.00042 0.00200 1.57310 A14 1.56971 -0.00134 0.00111 0.00039 0.00137 1.57108 D1 -1.82096 0.00113 0.01998 0.00176 0.02201 -1.79895 D2 2.16669 -0.00406 -0.00430 -0.03012 -0.03462 2.13207 D3 0.15157 -0.00065 -0.00722 -0.01018 -0.01739 0.13417 D4 1.86251 -0.00145 0.00667 0.00168 0.00856 1.87107 D5 -0.15049 0.00061 0.00725 0.01004 0.01727 -0.13322 D6 -2.05203 -0.00118 0.00814 0.00407 0.01243 -2.03959 D7 -2.10421 0.00019 0.00612 0.00871 0.01481 -2.08940 D8 1.77958 0.00059 0.00638 0.00787 0.01419 1.79377 D9 -0.15161 0.00074 0.00742 0.01037 0.01771 -0.13390 D10 2.10370 0.00054 -0.01126 -0.00594 -0.01720 2.08651 D11 -1.77947 -0.00141 -0.00774 -0.01352 -0.02120 -1.80067 D12 0.15247 -0.00074 -0.00749 -0.01049 -0.01789 0.13458 Item Value Threshold Converged? Maximum Force 0.005466 0.000450 NO RMS Force 0.002215 0.000300 NO Maximum Displacement 0.058684 0.001800 NO RMS Displacement 0.023547 0.001200 NO Predicted change in Energy=-5.107997D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.042223 -0.306992 0.346216 2 13 0 0.342634 -0.406248 -1.845589 3 35 0 1.697134 -2.187989 -2.224943 4 35 0 -3.262769 1.602487 0.375988 5 17 0 0.522816 1.380440 -2.926977 6 17 0 0.230164 0.049571 0.382556 7 17 0 -2.476778 -1.820717 1.715565 8 17 0 -1.857351 -1.052883 -1.809833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.240586 0.000000 3 Br 4.912412 2.270062 0.000000 4 Br 2.266435 4.687147 6.762632 0.000000 5 Cl 4.487832 2.096215 3.821722 5.028870 0.000000 6 Cl 2.300478 2.277070 3.736004 3.822587 3.579087 7 Cl 2.086940 4.757270 5.751872 3.759065 6.387344 8 Cl 2.288903 2.293327 3.754350 3.715373 3.582494 6 7 8 6 Cl 0.000000 7 Cl 3.549989 0.000000 8 Cl 3.221753 3.660832 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 -1.524888 0.636033 0.006337 2 13 0 1.489789 -0.552334 -0.023639 3 35 0 3.386974 0.691772 0.054285 4 35 0 -3.183559 -0.908369 0.025376 5 17 0 1.533454 -2.646139 -0.114169 6 17 0 0.069542 0.258053 -1.608321 7 17 0 -2.015411 2.664028 -0.037755 8 17 0 0.020460 0.105986 1.609466 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6327346 0.2261239 0.1892801 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 826.1582226709 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 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= 699 LenP2D= 4239. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.71D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jwy17\Desktop\Inorg Year2\al2cl4br2_opt_jwy17.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000690 0.000754 0.000948 Ang= -0.16 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) = -2352.41553272 A.U. after 10 cycles NFock= 10 Conv=0.44D-08 -V/T= 2.0096 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 699 LenP2D= 4239. 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 0.000959119 -0.000078488 0.000407556 2 13 0.000268151 0.000993136 -0.001745550 3 35 0.000741371 -0.000887129 -0.000494078 4 35 -0.000191867 0.002716948 -0.000099457 5 17 0.000342474 -0.000698812 -0.000085646 6 17 0.000564095 0.002835215 0.003087120 7 17 -0.000490469 -0.003048556 0.000402215 8 17 -0.002192874 -0.001832313 -0.001472159 ------------------------------------------------------------------- Cartesian Forces: Max 0.003087120 RMS 0.001482339 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002963859 RMS 0.001398917 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 6 7 8 9 DE= -6.80D-04 DEPred=-5.11D-04 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 1.03D-01 DXNew= 4.0363D+00 3.0860D-01 Trust test= 1.33D+00 RLast= 1.03D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03369 0.07882 0.08216 0.10094 0.13293 Eigenvalues --- 0.13624 0.14869 0.15630 0.15936 0.16407 Eigenvalues --- 0.17407 0.18616 0.23451 0.29283 0.31656 Eigenvalues --- 0.42337 0.43357 0.47717 RFO step: Lambda=-3.28625964D-04 EMin= 3.36881398D-02 Quartic linear search produced a step of 0.55679. Iteration 1 RMS(Cart)= 0.02683005 RMS(Int)= 0.00042895 Iteration 2 RMS(Cart)= 0.00041479 RMS(Int)= 0.00009511 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00009511 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.28294 0.00239 -0.00304 0.01888 0.01584 4.29878 R2 4.34727 0.00057 0.00845 -0.00285 0.00560 4.35287 R3 3.94375 0.00258 -0.01203 0.01452 0.00249 3.94623 R4 4.32540 0.00123 0.00977 0.00039 0.01016 4.33556 R5 4.28980 0.00122 0.01013 -0.01086 -0.00073 4.28907 R6 3.96127 -0.00052 -0.00199 -0.00254 -0.00453 3.95675 R7 4.30304 0.00296 0.01527 0.00483 0.02010 4.32314 R8 4.33376 0.00177 0.01543 0.00109 0.01652 4.35028 A1 1.98358 -0.00244 -0.00227 -0.01368 -0.01616 1.96742 A2 2.08328 0.00216 0.02227 0.01333 0.03531 2.11858 A3 1.90754 0.00019 -0.02035 0.00484 -0.01565 1.89189 A4 1.88361 0.00079 0.00288 0.00721 0.01009 1.89370 A5 1.55640 0.00157 0.00191 0.00171 0.00348 1.55988 A6 1.98070 -0.00269 -0.01005 -0.01791 -0.02800 1.95270 A7 2.13116 -0.00080 -0.00159 -0.00523 -0.00683 2.12433 A8 1.92848 0.00035 0.00048 0.00312 0.00358 1.93207 A9 1.93231 -0.00016 0.00179 0.00041 0.00220 1.93451 A10 1.91603 0.00021 0.00228 0.00278 0.00512 1.92115 A11 1.90798 -0.00001 -0.00176 0.00074 -0.00097 1.90701 A12 1.56460 0.00091 -0.00097 -0.00021 -0.00130 1.56330 A13 1.57310 -0.00125 0.00111 0.00043 0.00140 1.57450 A14 1.57108 -0.00113 0.00076 0.00054 0.00116 1.57224 D1 -1.79895 -0.00095 0.01225 -0.01325 -0.00093 -1.79987 D2 2.13207 -0.00257 -0.01928 -0.02661 -0.04603 2.08604 D3 0.13417 -0.00037 -0.00968 -0.00919 -0.01887 0.11530 D4 1.87107 -0.00165 0.00477 -0.00427 0.00049 1.87156 D5 -0.13322 0.00033 0.00962 0.00900 0.01864 -0.11458 D6 -2.03959 -0.00089 0.00692 0.00275 0.00986 -2.02974 D7 -2.08940 0.00014 0.00825 0.00837 0.01663 -2.07277 D8 1.79377 0.00075 0.00790 0.01025 0.01811 1.81188 D9 -0.13390 0.00039 0.00986 0.00919 0.01899 -0.11491 D10 2.08651 0.00032 -0.00957 -0.00599 -0.01556 2.07095 D11 -1.80067 -0.00097 -0.01180 -0.01232 -0.02407 -1.82474 D12 0.13458 -0.00041 -0.00996 -0.00933 -0.01921 0.11537 Item Value Threshold Converged? Maximum Force 0.002964 0.000450 NO RMS Force 0.001399 0.000300 NO Maximum Displacement 0.086935 0.001800 NO RMS Displacement 0.026806 0.001200 NO Predicted change in Energy=-2.636654D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.043233 -0.304021 0.365514 2 13 0 0.342160 -0.402712 -1.843254 3 35 0 1.689422 -2.192549 -2.207664 4 35 0 -3.261220 1.617214 0.377594 5 17 0 0.532988 1.362651 -2.952832 6 17 0 0.227538 0.081803 0.389617 7 17 0 -2.463908 -1.866721 1.685295 8 17 0 -1.870120 -1.037994 -1.801288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.252460 0.000000 3 Br 4.911262 2.269676 0.000000 4 Br 2.274815 4.690055 6.760674 0.000000 5 Cl 4.519528 2.093821 3.812094 5.054954 0.000000 6 Cl 2.303441 2.287708 3.749087 3.811700 3.592470 7 Cl 2.088257 4.740042 5.701881 3.805731 6.397066 8 Cl 2.294279 2.302071 3.764105 3.705781 3.586653 6 7 8 6 Cl 0.000000 7 Cl 3.566428 0.000000 8 Cl 3.233293 3.632579 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 -1.532832 0.649416 -0.009364 2 13 0 1.486517 -0.559654 -0.022331 3 35 0 3.377900 0.693000 0.048067 4 35 0 -3.190351 -0.908283 0.022064 5 17 0 1.553341 -2.651530 -0.082951 6 17 0 0.054808 0.226955 -1.623912 7 17 0 -1.961186 2.693241 -0.019977 8 17 0 0.002323 0.105921 1.606689 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6265561 0.2266676 0.1892628 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 824.8653173707 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 700 LenP2D= 4240. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.77D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jwy17\Desktop\Inorg Year2\al2cl4br2_opt_jwy17.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002205 0.000170 0.001175 Ang= 0.29 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -2352.41587473 A.U. after 9 cycles NFock= 9 Conv=0.99D-08 -V/T= 2.0096 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 700 LenP2D= 4240. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000602662 0.000917048 -0.001482973 2 13 -0.001468754 0.000349884 -0.000530033 3 35 0.000700062 -0.000996403 -0.000194433 4 35 0.000639523 0.000447290 0.000870112 5 17 0.000346647 0.000032305 -0.000127160 6 17 0.000022377 0.002030222 0.001746756 7 17 -0.000569402 -0.001595981 0.000667843 8 17 -0.000273115 -0.001184365 -0.000950113 ------------------------------------------------------------------- Cartesian Forces: Max 0.002030222 RMS 0.000954356 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002182440 RMS 0.000904573 Search for a local minimum. Step number 10 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 7 8 9 10 DE= -3.42D-04 DEPred=-2.64D-04 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 9.44D-02 DXNew= 4.0363D+00 2.8321D-01 Trust test= 1.30D+00 RLast= 9.44D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02497 0.06788 0.09497 0.10693 0.12934 Eigenvalues --- 0.13857 0.14916 0.15643 0.16022 0.16712 Eigenvalues --- 0.17504 0.18565 0.21315 0.28689 0.30890 Eigenvalues --- 0.42052 0.43455 0.46390 RFO step: Lambda=-1.77813557D-04 EMin= 2.49670134D-02 Quartic linear search produced a step of 0.43828. Iteration 1 RMS(Cart)= 0.02437770 RMS(Int)= 0.00025292 Iteration 2 RMS(Cart)= 0.00027663 RMS(Int)= 0.00004350 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004350 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.29878 0.00004 0.00694 -0.00803 -0.00109 4.29768 R2 4.35287 -0.00019 0.00245 -0.00574 -0.00329 4.34958 R3 3.94623 0.00173 0.00109 0.00652 0.00761 3.95384 R4 4.33556 0.00075 0.00445 -0.00192 0.00253 4.33809 R5 4.28907 0.00123 -0.00032 0.01480 0.01448 4.30355 R6 3.95675 0.00013 -0.00198 0.00023 -0.00176 3.95499 R7 4.32314 0.00140 0.00881 0.00100 0.00982 4.33296 R8 4.35028 0.00009 0.00724 -0.00330 0.00394 4.35422 A1 1.96742 -0.00191 -0.00708 -0.01231 -0.01942 1.94800 A2 2.11858 0.00007 0.01547 0.00166 0.01712 2.13570 A3 1.89189 0.00155 -0.00686 0.01366 0.00682 1.89871 A4 1.89370 0.00039 0.00442 0.00455 0.00905 1.90275 A5 1.55988 0.00121 0.00152 0.00263 0.00407 1.56395 A6 1.95270 -0.00106 -0.01227 -0.01044 -0.02269 1.93001 A7 2.12433 -0.00025 -0.00299 -0.00227 -0.00527 2.11906 A8 1.93207 -0.00017 0.00157 0.00089 0.00245 1.93452 A9 1.93451 -0.00026 0.00096 -0.00065 0.00032 1.93483 A10 1.92115 -0.00019 0.00224 0.00014 0.00241 1.92356 A11 1.90701 0.00023 -0.00042 0.00160 0.00120 1.90821 A12 1.56330 0.00101 -0.00057 0.00141 0.00076 1.56406 A13 1.57450 -0.00113 0.00061 -0.00126 -0.00076 1.57374 A14 1.57224 -0.00104 0.00051 -0.00115 -0.00075 1.57149 D1 -1.79987 -0.00218 -0.00041 -0.02148 -0.02186 -1.82173 D2 2.08604 -0.00086 -0.02017 -0.01666 -0.03686 2.04918 D3 0.11530 -0.00022 -0.00827 -0.00710 -0.01537 0.09993 D4 1.87156 -0.00120 0.00022 -0.00336 -0.00313 1.86844 D5 -0.11458 0.00018 0.00817 0.00694 0.01514 -0.09944 D6 -2.02974 -0.00062 0.00432 0.00227 0.00668 -2.02306 D7 -2.07277 0.00009 0.00729 0.00704 0.01434 -2.05844 D8 1.81188 0.00080 0.00794 0.00932 0.01724 1.82912 D9 -0.11491 0.00020 0.00832 0.00704 0.01535 -0.09956 D10 2.07095 -0.00003 -0.00682 -0.00573 -0.01254 2.05841 D11 -1.82474 -0.00042 -0.01055 -0.00804 -0.01855 -1.84329 D12 0.11537 -0.00022 -0.00842 -0.00717 -0.01554 0.09983 Item Value Threshold Converged? Maximum Force 0.002182 0.000450 NO RMS Force 0.000905 0.000300 NO Maximum Displacement 0.064158 0.001800 NO RMS Displacement 0.024434 0.001200 NO Predicted change in Energy=-1.224564D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.045975 -0.300570 0.369945 2 13 0 0.338623 -0.399489 -1.841436 3 35 0 1.689264 -2.200619 -2.184907 4 35 0 -3.252488 1.626990 0.401494 5 17 0 0.539577 1.347002 -2.977034 6 17 0 0.217675 0.115754 0.389551 7 17 0 -2.456274 -1.899930 1.654993 8 17 0 -1.876775 -1.031468 -1.799622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.253659 0.000000 3 Br 4.908103 2.277339 0.000000 4 Br 2.274237 4.693978 6.764686 0.000000 5 Cl 4.538926 2.092892 3.812461 5.086512 0.000000 6 Cl 2.301700 2.292904 3.762844 3.784971 3.599096 7 Cl 2.092283 4.720994 5.658687 3.826797 6.401044 8 Cl 2.295618 2.304156 3.772531 3.715494 3.589175 6 7 8 6 Cl 0.000000 7 Cl 3.579711 0.000000 8 Cl 3.239648 3.608935 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 -1.534859 0.650921 -0.010524 2 13 0 1.481698 -0.568361 -0.016407 3 35 0 3.372839 0.699612 0.029483 4 35 0 -3.200655 -0.897219 0.012716 5 17 0 1.570608 -2.659196 -0.042872 6 17 0 0.034436 0.183454 -1.628118 7 17 0 -1.917351 2.707939 -0.005826 8 17 0 -0.001537 0.111507 1.610531 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6237233 0.2267960 0.1891745 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 824.3260278782 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 700 LenP2D= 4232. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.75D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jwy17\Desktop\Inorg Year2\al2cl4br2_opt_jwy17.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.003543 -0.000414 0.001127 Ang= 0.43 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) = -2352.41604186 A.U. after 9 cycles NFock= 9 Conv=0.90D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 700 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 0.000557468 -0.000279043 -0.001227181 2 13 -0.000787061 -0.001318024 -0.000352117 3 35 -0.000529885 0.000538938 0.000300845 4 35 0.000182966 0.000181983 0.001009235 5 17 0.000307176 0.000300241 -0.000094403 6 17 0.000289461 0.001352745 0.000972878 7 17 -0.000394893 -0.000116009 0.000283187 8 17 0.000374769 -0.000660830 -0.000892444 ------------------------------------------------------------------- Cartesian Forces: Max 0.001352745 RMS 0.000670788 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002030591 RMS 0.000673156 Search for a local minimum. Step number 11 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 DE= -1.67D-04 DEPred=-1.22D-04 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 7.49D-02 DXNew= 4.0363D+00 2.2474D-01 Trust test= 1.36D+00 RLast= 7.49D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 0 1 1 0 Eigenvalues --- 0.01761 0.06096 0.09648 0.10588 0.13250 Eigenvalues --- 0.14585 0.14948 0.15658 0.16059 0.16362 Eigenvalues --- 0.18054 0.19085 0.21909 0.28279 0.30716 Eigenvalues --- 0.41642 0.43325 0.45732 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 RFO step: Lambda=-3.89877801D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.54993 -0.54993 Iteration 1 RMS(Cart)= 0.02262746 RMS(Int)= 0.00018602 Iteration 2 RMS(Cart)= 0.00020772 RMS(Int)= 0.00004226 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004226 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.29768 0.00007 -0.00060 0.00607 0.00547 4.30316 R2 4.34958 -0.00003 -0.00181 -0.00292 -0.00473 4.34485 R3 3.95384 0.00034 0.00418 0.00180 0.00599 3.95983 R4 4.33809 0.00066 0.00139 -0.00026 0.00113 4.33922 R5 4.30355 -0.00079 0.00796 -0.00704 0.00092 4.30447 R6 3.95499 0.00033 -0.00097 0.00080 -0.00017 3.95482 R7 4.33296 0.00059 0.00540 0.00019 0.00559 4.33855 R8 4.35422 -0.00049 0.00217 -0.00314 -0.00097 4.35325 A1 1.94800 -0.00106 -0.01068 -0.00649 -0.01717 1.93083 A2 2.13570 -0.00090 0.00941 -0.00432 0.00512 2.14082 A3 1.89871 0.00153 0.00375 0.01063 0.01448 1.91319 A4 1.90275 0.00018 0.00498 0.00194 0.00700 1.90975 A5 1.56395 0.00086 0.00224 0.00207 0.00425 1.56819 A6 1.93001 -0.00008 -0.01248 -0.00183 -0.01429 1.91572 A7 2.11906 0.00008 -0.00290 0.00015 -0.00275 2.11631 A8 1.93452 -0.00045 0.00135 -0.00144 -0.00009 1.93443 A9 1.93483 -0.00030 0.00018 -0.00110 -0.00091 1.93392 A10 1.92356 -0.00037 0.00133 -0.00127 0.00008 1.92364 A11 1.90821 0.00030 0.00066 0.00217 0.00284 1.91104 A12 1.56406 0.00098 0.00042 0.00202 0.00236 1.56642 A13 1.57374 -0.00095 -0.00042 -0.00156 -0.00208 1.57166 A14 1.57149 -0.00086 -0.00041 -0.00141 -0.00192 1.56957 D1 -1.82173 -0.00203 -0.01202 -0.01714 -0.02908 -1.85082 D2 2.04918 0.00011 -0.02027 -0.00657 -0.02683 2.02235 D3 0.09993 -0.00015 -0.00845 -0.00563 -0.01408 0.08585 D4 1.86844 -0.00047 -0.00172 0.00081 -0.00087 1.86757 D5 -0.09944 0.00013 0.00833 0.00552 0.01388 -0.08556 D6 -2.02306 -0.00040 0.00367 0.00286 0.00659 -2.01647 D7 -2.05844 0.00011 0.00788 0.00612 0.01402 -2.04442 D8 1.82912 0.00079 0.00948 0.00849 0.01797 1.84709 D9 -0.09956 0.00013 0.00844 0.00554 0.01399 -0.08557 D10 2.05841 -0.00027 -0.00690 -0.00651 -0.01341 2.04501 D11 -1.84329 -0.00015 -0.01020 -0.00530 -0.01549 -1.85878 D12 0.09983 -0.00014 -0.00855 -0.00562 -0.01414 0.08569 Item Value Threshold Converged? Maximum Force 0.002031 0.000450 NO RMS Force 0.000673 0.000300 NO Maximum Displacement 0.061167 0.001800 NO RMS Displacement 0.022678 0.001200 NO Predicted change in Energy=-6.891260D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.047821 -0.299871 0.366785 2 13 0 0.335189 -0.398214 -1.841829 3 35 0 1.685083 -2.205406 -2.158605 4 35 0 -3.247981 1.634153 0.433862 5 17 0 0.549444 1.333115 -2.997864 6 17 0 0.207755 0.145484 0.385082 7 17 0 -2.447754 -1.923280 1.629921 8 17 0 -1.880287 -1.028314 -1.804369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.250598 0.000000 3 Br 4.893182 2.277829 0.000000 4 Br 2.277133 4.706209 6.767439 0.000000 5 Cl 4.553382 2.092802 3.809877 5.127164 0.000000 6 Cl 2.299195 2.295862 3.765572 3.763061 3.601603 7 Cl 2.095452 4.703579 5.613633 3.837480 6.403413 8 Cl 2.296215 2.303642 3.771326 3.737512 3.592266 6 7 8 6 Cl 0.000000 7 Cl 3.589030 0.000000 8 Cl 3.245215 3.594069 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 -1.530404 0.648177 -0.004646 2 13 0 1.481106 -0.575415 -0.008584 3 35 0 3.362383 0.708708 0.009448 4 35 0 -3.214962 -0.883994 0.002425 5 17 0 1.592829 -2.665233 -0.009448 6 17 0 0.018513 0.141568 -1.626528 7 17 0 -1.880823 2.714106 0.003105 8 17 0 0.003666 0.114800 1.618543 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6224180 0.2268542 0.1891769 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 824.0926872489 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 700 LenP2D= 4232. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.71D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jwy17\Desktop\Inorg Year2\al2cl4br2_opt_jwy17.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.003235 -0.000556 0.000716 Ang= 0.39 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -2352.41613723 A.U. after 9 cycles NFock= 9 Conv=0.41D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 700 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 0.000002764 -0.000408547 -0.000453994 2 13 -0.000475703 -0.001345431 -0.000181069 3 35 -0.000618770 0.000605603 0.000352560 4 35 0.000240744 -0.000738196 0.000716404 5 17 0.000186436 0.000342795 -0.000038059 6 17 0.000506498 0.000821832 0.000432333 7 17 -0.000244475 0.000836248 -0.000112614 8 17 0.000402505 -0.000114303 -0.000715560 ------------------------------------------------------------------- Cartesian Forces: Max 0.001345431 RMS 0.000546343 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001282385 RMS 0.000532712 Search for a local minimum. Step number 12 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 DE= -9.54D-05 DEPred=-6.89D-05 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 6.55D-02 DXNew= 4.0363D+00 1.9650D-01 Trust test= 1.38D+00 RLast= 6.55D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 0 1 1 0 Eigenvalues --- 0.01297 0.05960 0.08877 0.10922 0.13241 Eigenvalues --- 0.14868 0.15006 0.15579 0.15696 0.16316 Eigenvalues --- 0.17762 0.19060 0.25228 0.28050 0.30820 Eigenvalues --- 0.40778 0.42773 0.45391 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 RFO step: Lambda=-2.36139255D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.89446 -1.17274 0.27828 Iteration 1 RMS(Cart)= 0.02029406 RMS(Int)= 0.00016056 Iteration 2 RMS(Cart)= 0.00016693 RMS(Int)= 0.00002858 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002858 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.30316 -0.00073 0.00520 -0.00862 -0.00342 4.29973 R2 4.34485 0.00024 -0.00332 0.00025 -0.00307 4.34178 R3 3.95983 -0.00067 0.00324 -0.00155 0.00169 3.96152 R4 4.33922 0.00047 0.00031 0.00126 0.00156 4.34078 R5 4.30447 -0.00090 -0.00320 0.00276 -0.00044 4.30403 R6 3.95482 0.00032 0.00034 0.00051 0.00085 3.95567 R7 4.33855 0.00019 0.00227 0.00138 0.00365 4.34220 R8 4.35325 -0.00054 -0.00196 -0.00070 -0.00266 4.35059 A1 1.93083 -0.00021 -0.00996 -0.00101 -0.01102 1.91981 A2 2.14082 -0.00122 -0.00018 -0.00496 -0.00518 2.13564 A3 1.91319 0.00088 0.01106 0.00336 0.01448 1.92767 A4 1.90975 0.00019 0.00375 0.00153 0.00528 1.91504 A5 1.56819 0.00049 0.00267 0.00169 0.00431 1.57250 A6 1.91572 0.00041 -0.00647 0.00147 -0.00502 1.91069 A7 2.11631 0.00027 -0.00099 0.00158 0.00058 2.11689 A8 1.93443 -0.00042 -0.00076 -0.00167 -0.00243 1.93200 A9 1.93392 -0.00024 -0.00090 -0.00109 -0.00198 1.93194 A10 1.92364 -0.00042 -0.00060 -0.00174 -0.00235 1.92129 A11 1.91104 0.00020 0.00220 0.00108 0.00329 1.91433 A12 1.56642 0.00073 0.00190 0.00187 0.00373 1.57015 A13 1.57166 -0.00066 -0.00165 -0.00142 -0.00312 1.56853 A14 1.56957 -0.00054 -0.00151 -0.00118 -0.00273 1.56684 D1 -1.85082 -0.00128 -0.01993 -0.00979 -0.02963 -1.88045 D2 2.02235 0.00048 -0.01374 -0.00321 -0.01695 2.00540 D3 0.08585 -0.00017 -0.00832 -0.00562 -0.01393 0.07192 D4 1.86757 0.00024 0.00009 0.00560 0.00573 1.87330 D5 -0.08556 0.00015 0.00820 0.00556 0.01378 -0.07178 D6 -2.01647 -0.00029 0.00404 0.00309 0.00716 -2.00931 D7 -2.04442 0.00017 0.00855 0.00623 0.01480 -2.02962 D8 1.84709 0.00059 0.01127 0.00723 0.01849 1.86558 D9 -0.08557 0.00015 0.00824 0.00557 0.01382 -0.07176 D10 2.04501 -0.00034 -0.00850 -0.00680 -0.01531 2.02970 D11 -1.85878 -0.00001 -0.00869 -0.00459 -0.01328 -1.87206 D12 0.08569 -0.00015 -0.00832 -0.00560 -0.01391 0.07177 Item Value Threshold Converged? Maximum Force 0.001282 0.000450 NO RMS Force 0.000533 0.000300 NO Maximum Displacement 0.062755 0.001800 NO RMS Displacement 0.020328 0.001200 NO Predicted change in Energy=-3.940556D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.048289 -0.299905 0.360027 2 13 0 0.332081 -0.397130 -1.844328 3 35 0 1.677107 -2.212425 -2.132506 4 35 0 -3.248611 1.630083 0.467070 5 17 0 0.562871 1.323525 -3.013852 6 17 0 0.200369 0.171315 0.378141 7 17 0 -2.438595 -1.935034 1.612494 8 17 0 -1.883307 -1.022760 -1.814063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245735 0.000000 3 Br 4.873298 2.277595 0.000000 4 Br 2.275321 4.719482 6.766488 0.000000 5 Cl 4.564729 2.093253 3.810674 5.170899 0.000000 6 Cl 2.297572 2.297791 3.763817 3.745848 3.600641 7 Cl 2.096344 4.689500 5.571443 3.831211 6.405473 8 Cl 2.297043 2.302233 3.767394 3.755689 3.595600 6 7 8 6 Cl 0.000000 7 Cl 3.595061 0.000000 8 Cl 3.251658 3.589133 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 -1.523513 0.640096 0.002929 2 13 0 1.483293 -0.582155 -0.001212 3 35 0 3.349052 0.724122 -0.005683 4 35 0 -3.227544 -0.867650 -0.005158 5 17 0 1.618682 -2.670991 0.010515 6 17 0 0.007884 0.103754 -1.623723 7 17 0 -1.856505 2.709821 0.006285 8 17 0 0.010533 0.108607 1.627930 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6223823 0.2269145 0.1893209 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 824.0286253615 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 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= 701 LenP2D= 4232. 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: "\\icnas1.cc.ic.ac.uk\jwy17\Desktop\Inorg Year2\al2cl4br2_opt_jwy17.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002237 -0.000480 0.000026 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) = -2352.41620144 A.U. after 9 cycles NFock= 9 Conv=0.42D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 701 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 0.000048397 -0.000823602 0.000226799 2 13 -0.000041750 -0.001067206 -0.000038549 3 35 -0.000564508 0.000552343 0.000257044 4 35 -0.000211419 -0.000429898 0.000290943 5 17 0.000064144 0.000182688 0.000007251 6 17 0.000495755 0.000343322 -0.000071040 7 17 -0.000111974 0.000926759 -0.000289193 8 17 0.000321357 0.000315595 -0.000383257 ------------------------------------------------------------------- Cartesian Forces: Max 0.001067206 RMS 0.000437287 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000925071 RMS 0.000365417 Search for a local minimum. Step number 13 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 DE= -6.42D-05 DEPred=-3.94D-05 R= 1.63D+00 TightC=F SS= 1.41D+00 RLast= 5.94D-02 DXNew= 4.0363D+00 1.7811D-01 Trust test= 1.63D+00 RLast= 5.94D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 1 0 Eigenvalues --- 0.00955 0.06365 0.07967 0.11166 0.13158 Eigenvalues --- 0.14003 0.15032 0.15598 0.15790 0.16927 Eigenvalues --- 0.17613 0.19175 0.25158 0.28877 0.29951 Eigenvalues --- 0.38795 0.42520 0.45213 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 RFO step: Lambda=-1.25242455D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.79042 -0.78768 -0.26940 0.26666 Iteration 1 RMS(Cart)= 0.01733193 RMS(Int)= 0.00011745 Iteration 2 RMS(Cart)= 0.00012116 RMS(Int)= 0.00002237 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002237 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.29973 -0.00024 -0.00240 0.00200 -0.00040 4.29933 R2 4.34178 0.00039 -0.00156 0.00206 0.00050 4.34229 R3 3.96152 -0.00088 -0.00068 -0.00211 -0.00278 3.95873 R4 4.34078 0.00021 0.00056 0.00197 0.00254 4.34332 R5 4.30403 -0.00081 -0.00421 -0.00076 -0.00497 4.29906 R6 3.95567 0.00015 0.00114 -0.00007 0.00107 3.95675 R7 4.34220 -0.00008 0.00028 0.00256 0.00283 4.34503 R8 4.35059 -0.00045 -0.00316 0.00117 -0.00199 4.34859 A1 1.91981 0.00043 -0.00357 0.00111 -0.00252 1.91729 A2 2.13564 -0.00093 -0.00864 -0.00082 -0.00953 2.12611 A3 1.92767 0.00013 0.00967 -0.00184 0.00780 1.93546 A4 1.91504 0.00021 0.00178 0.00214 0.00386 1.91889 A5 1.57250 0.00004 0.00233 0.00068 0.00299 1.57549 A6 1.91069 0.00041 0.00204 -0.00080 0.00120 1.91189 A7 2.11689 0.00024 0.00185 0.00074 0.00259 2.11948 A8 1.93200 -0.00019 -0.00257 -0.00040 -0.00296 1.92904 A9 1.93194 -0.00015 -0.00165 -0.00062 -0.00226 1.92968 A10 1.92129 -0.00026 -0.00250 -0.00071 -0.00322 1.91807 A11 1.91433 0.00006 0.00229 0.00020 0.00249 1.91682 A12 1.57015 0.00030 0.00276 0.00075 0.00349 1.57364 A13 1.56853 -0.00023 -0.00227 -0.00042 -0.00269 1.56584 A14 1.56684 -0.00010 -0.00196 -0.00008 -0.00205 1.56479 D1 -1.88045 -0.00039 -0.01767 -0.00490 -0.02256 -1.90301 D2 2.00540 0.00032 -0.00364 -0.00675 -0.01040 1.99499 D3 0.07192 -0.00017 -0.00695 -0.00645 -0.01339 0.05853 D4 1.87330 0.00066 0.00536 0.00761 0.01298 1.88627 D5 -0.07178 0.00016 0.00689 0.00642 0.01330 -0.05848 D6 -2.00931 -0.00014 0.00390 0.00398 0.00786 -2.00144 D7 -2.02962 0.00022 0.00792 0.00685 0.01478 -2.01484 D8 1.86558 0.00030 0.01007 0.00683 0.01688 1.88246 D9 -0.07176 0.00016 0.00687 0.00642 0.01330 -0.05846 D10 2.02970 -0.00026 -0.00880 -0.00665 -0.01546 2.01424 D11 -1.87206 0.00000 -0.00559 -0.00598 -0.01158 -1.88363 D12 0.07177 -0.00016 -0.00689 -0.00642 -0.01333 0.05844 Item Value Threshold Converged? Maximum Force 0.000925 0.000450 NO RMS Force 0.000365 0.000300 NO Maximum Displacement 0.049340 0.001800 NO RMS Displacement 0.017348 0.001200 NO Predicted change in Energy=-2.241818D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.046535 -0.300358 0.354984 2 13 0 0.331036 -0.396596 -1.847817 3 35 0 1.664957 -2.220475 -2.111614 4 35 0 -3.258698 1.619975 0.493180 5 17 0 0.578926 1.317113 -3.025034 6 17 0 0.198129 0.190845 0.371186 7 17 0 -2.428333 -1.939590 1.602233 8 17 0 -1.885854 -1.013245 -1.824135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.242597 0.000000 3 Br 4.852435 2.274966 0.000000 4 Br 2.275109 4.736351 6.765825 0.000000 5 Cl 4.575345 2.093822 3.811605 5.215066 0.000000 6 Cl 2.297839 2.299289 3.759035 3.742587 3.598305 7 Cl 2.094871 4.679508 5.534129 3.819688 6.407911 8 Cl 2.298387 2.301177 3.761424 3.766762 3.598314 6 7 8 6 Cl 0.000000 7 Cl 3.598963 0.000000 8 Cl 3.257645 3.590599 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 -1.515987 0.631781 0.006377 2 13 0 1.488546 -0.587730 0.003168 3 35 0 3.335189 0.740865 -0.011426 4 35 0 -3.240401 -0.852243 -0.007423 5 17 0 1.645461 -2.675625 0.015847 6 17 0 0.005204 0.075668 -1.623585 7 17 0 -1.839986 2.701444 0.005252 8 17 0 0.015152 0.094133 1.633992 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6228208 0.2268461 0.1894120 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 823.9287915211 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 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= 5.63D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jwy17\Desktop\Inorg Year2\al2cl4br2_opt_jwy17.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000929 -0.000215 -0.000328 Ang= 0.12 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -2352.41623966 A.U. after 9 cycles NFock= 9 Conv=0.39D-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 0.000056295 -0.000352773 0.000336936 2 13 -0.000059865 -0.000308508 0.000143722 3 35 -0.000125184 0.000033093 0.000054722 4 35 -0.000242113 -0.000291040 -0.000054679 5 17 -0.000022145 -0.000022765 0.000033384 6 17 0.000120863 0.000001350 -0.000426746 7 17 -0.000025363 0.000353399 -0.000131242 8 17 0.000297512 0.000587244 0.000043904 ------------------------------------------------------------------- Cartesian Forces: Max 0.000587244 RMS 0.000233054 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000642035 RMS 0.000236580 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 DE= -3.82D-05 DEPred=-2.24D-05 R= 1.70D+00 TightC=F SS= 1.41D+00 RLast= 5.23D-02 DXNew= 4.0363D+00 1.5677D-01 Trust test= 1.70D+00 RLast= 5.23D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 1 0 Eigenvalues --- 0.00709 0.05886 0.07460 0.11378 0.12551 Eigenvalues --- 0.13416 0.15078 0.15628 0.15861 0.16939 Eigenvalues --- 0.17823 0.19831 0.21052 0.28568 0.31963 Eigenvalues --- 0.39752 0.42584 0.46368 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-5.32978536D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.33616 -1.89031 0.22410 0.65084 -0.32079 Iteration 1 RMS(Cart)= 0.01598511 RMS(Int)= 0.00009578 Iteration 2 RMS(Cart)= 0.00009930 RMS(Int)= 0.00003445 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003445 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.29933 -0.00012 -0.00079 -0.00025 -0.00104 4.29829 R2 4.34229 0.00020 0.00288 -0.00012 0.00276 4.34504 R3 3.95873 -0.00035 -0.00419 0.00152 -0.00267 3.95606 R4 4.34332 -0.00011 0.00297 -0.00071 0.00225 4.34558 R5 4.29906 -0.00011 -0.00205 0.00002 -0.00203 4.29703 R6 3.95675 -0.00004 0.00046 -0.00024 0.00021 3.95696 R7 4.34503 -0.00024 0.00307 -0.00085 0.00221 4.34724 R8 4.34859 -0.00036 0.00040 -0.00148 -0.00109 4.34751 A1 1.91729 0.00060 0.00218 0.00103 0.00328 1.92057 A2 2.12611 -0.00035 -0.00606 -0.00114 -0.00713 2.11898 A3 1.93546 -0.00032 -0.00020 0.00006 -0.00012 1.93534 A4 1.91889 0.00016 0.00282 0.00078 0.00366 1.92255 A5 1.57549 -0.00028 0.00151 -0.00050 0.00095 1.57644 A6 1.91189 0.00023 0.00182 0.00000 0.00187 1.91376 A7 2.11948 0.00011 0.00236 -0.00020 0.00216 2.12164 A8 1.92904 0.00007 -0.00180 0.00078 -0.00101 1.92803 A9 1.92968 -0.00003 -0.00152 -0.00011 -0.00162 1.92806 A10 1.91807 -0.00005 -0.00225 -0.00016 -0.00239 1.91568 A11 1.91682 -0.00005 0.00096 -0.00014 0.00083 1.91765 A12 1.57364 -0.00012 0.00206 -0.00015 0.00185 1.57549 A13 1.56584 0.00016 -0.00142 0.00038 -0.00112 1.56472 A14 1.56479 0.00026 -0.00083 0.00066 -0.00025 1.56454 D1 -1.90301 0.00020 -0.01113 -0.00342 -0.01460 -1.91761 D2 1.99499 0.00000 -0.00747 -0.00347 -0.01093 1.98406 D3 0.05853 -0.00017 -0.01045 -0.00339 -0.01384 0.04468 D4 1.88627 0.00064 0.01345 0.00430 0.01772 1.90399 D5 -0.05848 0.00016 0.01041 0.00338 0.01380 -0.04468 D6 -2.00144 0.00006 0.00650 0.00274 0.00925 -1.99220 D7 -2.01484 0.00023 0.01151 0.00343 0.01495 -1.99989 D8 1.88246 0.00005 0.01191 0.00314 0.01505 1.89751 D9 -0.05846 0.00016 0.01042 0.00338 0.01379 -0.04466 D10 2.01424 -0.00014 -0.01177 -0.00261 -0.01438 1.99985 D11 -1.88363 -0.00005 -0.00895 -0.00312 -0.01206 -1.89569 D12 0.05844 -0.00016 -0.01042 -0.00337 -0.01379 0.04466 Item Value Threshold Converged? Maximum Force 0.000642 0.000450 NO RMS Force 0.000237 0.000300 YES Maximum Displacement 0.032966 0.001800 NO RMS Displacement 0.015986 0.001200 NO Predicted change in Energy=-7.402007D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.043781 -0.299352 0.354544 2 13 0 0.331802 -0.395711 -1.850434 3 35 0 1.651724 -2.230819 -2.096940 4 35 0 -3.274760 1.606937 0.510625 5 17 0 0.595606 1.311099 -3.034398 6 17 0 0.198867 0.207779 0.365473 7 17 0 -2.417446 -1.943931 1.594826 8 17 0 -1.888384 -0.998332 -1.830713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.242623 0.000000 3 Br 4.837054 2.273891 0.000000 4 Br 2.274557 4.753156 6.767423 0.000000 5 Cl 4.587465 2.093935 3.813056 5.256847 0.000000 6 Cl 2.299297 2.300459 3.757797 3.747638 3.596364 7 Cl 2.093458 4.671742 5.501781 3.810399 6.411195 8 Cl 2.299580 2.300602 3.757960 3.767138 3.598962 6 7 8 6 Cl 0.000000 7 Cl 3.603646 0.000000 8 Cl 3.261066 3.592824 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 -1.511190 0.624817 0.003550 2 13 0 1.494126 -0.592837 0.003827 3 35 0 3.324042 0.756907 -0.009438 4 35 0 -3.252679 -0.838314 -0.005044 5 17 0 1.671248 -2.679243 0.013869 6 17 0 0.005943 0.053543 -1.627008 7 17 0 -1.825212 2.694589 0.003331 8 17 0 0.014144 0.074258 1.633982 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6231978 0.2266458 0.1893609 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 823.7488620085 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 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: "\\icnas1.cc.ic.ac.uk\jwy17\Desktop\Inorg Year2\al2cl4br2_opt_jwy17.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000124 0.000033 -0.000352 Ang= 0.04 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) = -2352.41626163 A.U. after 9 cycles NFock= 9 Conv=0.36D-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 0.000129719 -0.000024873 0.000073316 2 13 -0.000161359 0.000026212 0.000267753 3 35 0.000080127 -0.000157565 -0.000026206 4 35 -0.000181578 -0.000023143 -0.000150502 5 17 -0.000024545 -0.000088356 0.000003809 6 17 -0.000327384 -0.000238622 -0.000555684 7 17 0.000107251 -0.000116706 0.000070540 8 17 0.000377769 0.000623054 0.000316973 ------------------------------------------------------------------- Cartesian Forces: Max 0.000623054 RMS 0.000237358 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000394461 RMS 0.000223117 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 DE= -2.20D-05 DEPred=-7.40D-06 R= 2.97D+00 TightC=F SS= 1.41D+00 RLast= 4.93D-02 DXNew= 4.0363D+00 1.4779D-01 Trust test= 2.97D+00 RLast= 4.93D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 1 0 Eigenvalues --- 0.00447 0.04807 0.06896 0.11495 0.11880 Eigenvalues --- 0.13480 0.15074 0.15596 0.15859 0.16117 Eigenvalues --- 0.17978 0.18601 0.21570 0.28743 0.31748 Eigenvalues --- 0.41513 0.42751 0.50575 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-3.71863570D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.23004 -1.69751 0.42548 0.17138 -0.12939 Iteration 1 RMS(Cart)= 0.01679910 RMS(Int)= 0.00009795 Iteration 2 RMS(Cart)= 0.00010580 RMS(Int)= 0.00003295 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003295 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.29829 0.00007 -0.00024 0.00042 0.00018 4.29847 R2 4.34504 -0.00018 0.00267 -0.00064 0.00203 4.34707 R3 3.95606 0.00011 -0.00128 0.00065 -0.00062 3.95544 R4 4.34558 -0.00029 0.00167 -0.00071 0.00095 4.34653 R5 4.29703 0.00018 -0.00004 0.00004 0.00000 4.29703 R6 3.95696 -0.00008 -0.00030 0.00032 0.00002 3.95699 R7 4.34724 -0.00035 0.00197 -0.00102 0.00095 4.34819 R8 4.34751 -0.00036 -0.00042 -0.00137 -0.00178 4.34572 A1 1.92057 0.00039 0.00345 0.00052 0.00398 1.92456 A2 2.11898 0.00010 -0.00344 -0.00025 -0.00370 2.11528 A3 1.93534 -0.00030 -0.00253 0.00022 -0.00227 1.93307 A4 1.92255 -0.00007 0.00338 -0.00097 0.00244 1.92499 A5 1.57644 -0.00039 0.00014 -0.00049 -0.00042 1.57602 A6 1.91376 0.00014 0.00010 0.00091 0.00101 1.91477 A7 2.12164 -0.00001 0.00107 -0.00027 0.00080 2.12244 A8 1.92803 0.00014 0.00023 0.00030 0.00054 1.92857 A9 1.92806 0.00006 -0.00097 0.00018 -0.00078 1.92729 A10 1.91568 0.00009 -0.00133 -0.00003 -0.00134 1.91434 A11 1.91765 -0.00004 0.00008 0.00010 0.00019 1.91784 A12 1.57549 -0.00034 0.00079 -0.00026 0.00046 1.57595 A13 1.56472 0.00035 -0.00026 0.00046 0.00010 1.56482 A14 1.56454 0.00038 0.00052 0.00056 0.00098 1.56551 D1 -1.91761 0.00030 -0.00993 -0.00315 -0.01304 -1.93065 D2 1.98406 -0.00013 -0.01135 -0.00239 -0.01375 1.97032 D3 0.04468 -0.00012 -0.01201 -0.00303 -0.01503 0.02966 D4 1.90399 0.00033 0.01538 0.00342 0.01878 1.92278 D5 -0.04468 0.00012 0.01198 0.00302 0.01501 -0.02967 D6 -1.99220 0.00032 0.00825 0.00412 0.01240 -1.97980 D7 -1.99989 0.00016 0.01267 0.00288 0.01557 -1.98433 D8 1.89751 -0.00004 0.01217 0.00302 0.01518 1.91269 D9 -0.04466 0.00012 0.01198 0.00302 0.01500 -0.02966 D10 1.99985 -0.00009 -0.01156 -0.00277 -0.01434 1.98551 D11 -1.89569 -0.00008 -0.01086 -0.00290 -0.01376 -1.90945 D12 0.04466 -0.00011 -0.01197 -0.00302 -0.01499 0.02967 Item Value Threshold Converged? Maximum Force 0.000394 0.000450 YES RMS Force 0.000223 0.000300 YES Maximum Displacement 0.034299 0.001800 NO RMS Displacement 0.016796 0.001200 NO Predicted change in Energy=-6.270591D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.041845 -0.297492 0.355676 2 13 0 0.332901 -0.394689 -1.852049 3 35 0 1.638219 -2.242175 -2.083396 4 35 0 -3.292667 1.594707 0.526184 5 17 0 0.613422 1.303529 -3.044515 6 17 0 0.198387 0.225043 0.359800 7 17 0 -2.403877 -1.951072 1.586849 8 17 0 -1.890913 -0.980182 -1.835565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.243905 0.000000 3 Br 4.824286 2.273891 0.000000 4 Br 2.274652 4.770580 6.770909 0.000000 5 Cl 4.601631 2.093947 3.813919 5.300208 0.000000 6 Cl 2.300369 2.300964 3.758920 3.753814 3.595100 7 Cl 2.093128 4.662435 5.467539 3.806246 6.414519 8 Cl 2.300083 2.299658 3.756172 3.764681 3.598415 6 7 8 6 Cl 0.000000 7 Cl 3.607340 0.000000 8 Cl 3.261498 3.594256 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 -1.507960 0.618756 -0.000464 2 13 0 1.499099 -0.598002 0.003054 3 35 0 3.313888 0.772050 -0.005768 4 35 0 -3.266098 -0.824500 -0.001766 5 17 0 1.697764 -2.682489 0.010812 6 17 0 0.005829 0.032139 -1.630195 7 17 0 -1.806002 2.690555 0.001674 8 17 0 0.010794 0.051910 1.631239 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6234262 0.2263975 0.1892142 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 823.5959701716 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 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= 4229. 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: "\\icnas1.cc.ic.ac.uk\jwy17\Desktop\Inorg Year2\al2cl4br2_opt_jwy17.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000089 0.000078 -0.000186 Ang= -0.03 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) = -2352.41627678 A.U. after 9 cycles NFock= 9 Conv=0.34D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4229. 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 0.000085826 0.000140154 -0.000095791 2 13 -0.000158605 0.000133988 0.000275235 3 35 0.000111141 -0.000133722 -0.000021317 4 35 -0.000034471 0.000059285 -0.000146299 5 17 -0.000005429 -0.000096839 -0.000017212 6 17 -0.000577969 -0.000375295 -0.000497636 7 17 0.000234554 -0.000229598 0.000114754 8 17 0.000344954 0.000502027 0.000388266 ------------------------------------------------------------------- Cartesian Forces: Max 0.000577969 RMS 0.000257128 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000483727 RMS 0.000225309 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 DE= -1.51D-05 DEPred=-6.27D-06 R= 2.42D+00 TightC=F SS= 1.41D+00 RLast= 5.19D-02 DXNew= 4.0363D+00 1.5560D-01 Trust test= 2.42D+00 RLast= 5.19D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 0 Eigenvalues --- 0.00303 0.04385 0.06851 0.11162 0.11618 Eigenvalues --- 0.13570 0.14793 0.15169 0.15817 0.16216 Eigenvalues --- 0.17656 0.18822 0.21840 0.29200 0.29671 Eigenvalues --- 0.41788 0.42765 0.47507 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-3.49521652D-06. DidBck=F Rises=F RFO-DIIS coefs: 3.16553 -3.67900 1.86518 -0.41333 0.06163 Iteration 1 RMS(Cart)= 0.01983445 RMS(Int)= 0.00012497 Iteration 2 RMS(Cart)= 0.00014468 RMS(Int)= 0.00001240 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001240 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.29847 0.00006 0.00204 -0.00175 0.00028 4.29875 R2 4.34707 -0.00045 0.00058 -0.00058 0.00000 4.34707 R3 3.95544 0.00021 0.00160 -0.00080 0.00081 3.95625 R4 4.34653 -0.00033 -0.00056 -0.00010 -0.00065 4.34587 R5 4.29703 0.00018 0.00135 -0.00002 0.00134 4.29837 R6 3.95699 -0.00007 0.00005 -0.00020 -0.00015 3.95683 R7 4.34819 -0.00037 -0.00051 -0.00044 -0.00095 4.34724 R8 4.34572 -0.00028 -0.00275 -0.00022 -0.00298 4.34275 A1 1.92456 0.00015 0.00346 0.00017 0.00363 1.92819 A2 2.11528 0.00034 -0.00025 0.00088 0.00063 2.11591 A3 1.93307 -0.00016 -0.00289 -0.00045 -0.00333 1.92974 A4 1.92499 -0.00030 0.00079 -0.00183 -0.00104 1.92396 A5 1.57602 -0.00033 -0.00157 -0.00020 -0.00180 1.57422 A6 1.91477 0.00011 0.00010 0.00110 0.00121 1.91598 A7 2.12244 -0.00006 -0.00066 -0.00010 -0.00076 2.12168 A8 1.92857 0.00008 0.00182 -0.00044 0.00138 1.92995 A9 1.92729 0.00010 0.00010 0.00027 0.00037 1.92765 A10 1.91434 0.00015 -0.00028 0.00029 0.00002 1.91436 A11 1.91784 0.00001 -0.00017 0.00016 -0.00001 1.91783 A12 1.57595 -0.00036 -0.00081 -0.00021 -0.00104 1.57491 A13 1.56482 0.00037 0.00117 0.00035 0.00148 1.56630 A14 1.56551 0.00032 0.00194 0.00019 0.00210 1.56761 D1 -1.93065 0.00023 -0.01224 -0.00167 -0.01390 -1.94455 D2 1.97032 -0.00011 -0.01583 -0.00138 -0.01721 1.95310 D3 0.02966 -0.00005 -0.01544 -0.00221 -0.01765 0.01201 D4 1.92278 0.00005 0.01807 0.00225 0.02032 1.94310 D5 -0.02967 0.00005 0.01544 0.00221 0.01765 -0.01202 D6 -1.97980 0.00048 0.01519 0.00409 0.01928 -1.96051 D7 -1.98433 0.00007 0.01537 0.00208 0.01745 -1.96687 D8 1.91269 -0.00005 0.01490 0.00235 0.01724 1.92993 D9 -0.02966 0.00005 0.01544 0.00221 0.01765 -0.01202 D10 1.98551 -0.00010 -0.01378 -0.00273 -0.01652 1.96899 D11 -1.90945 -0.00008 -0.01479 -0.00247 -0.01726 -1.92671 D12 0.02967 -0.00005 -0.01543 -0.00221 -0.01765 0.01202 Item Value Threshold Converged? Maximum Force 0.000484 0.000450 NO RMS Force 0.000225 0.000300 YES Maximum Displacement 0.043887 0.001800 NO RMS Displacement 0.019829 0.001200 NO Predicted change in Energy=-1.707587D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.041955 -0.295093 0.357055 2 13 0 0.333571 -0.393406 -1.852808 3 35 0 1.622887 -2.254931 -2.067725 4 35 0 -3.312457 1.582722 0.542406 5 17 0 0.634787 1.293374 -3.056267 6 17 0 0.194465 0.243533 0.353338 7 17 0 -2.383362 -1.961571 1.577411 8 17 0 -1.894308 -0.956958 -1.840427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245964 0.000000 3 Br 4.811609 2.274599 0.000000 4 Br 2.274801 4.789118 6.774805 0.000000 5 Cl 4.619410 2.093866 3.813664 5.349290 0.000000 6 Cl 2.300371 2.300461 3.760885 3.758680 3.594643 7 Cl 2.093556 4.648361 5.424307 3.807422 6.416764 8 Cl 2.299737 2.298083 3.755936 3.760188 3.597024 6 7 8 6 Cl 0.000000 7 Cl 3.606388 0.000000 8 Cl 3.258337 3.595836 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 -1.505934 0.613012 -0.003169 2 13 0 1.503241 -0.604004 0.001356 3 35 0 3.302508 0.787553 -0.001241 4 35 0 -3.281488 -0.808997 0.001382 5 17 0 1.727756 -2.685794 0.005372 6 17 0 0.003457 0.010491 -1.631178 7 17 0 -1.777664 2.688856 -0.000227 8 17 0 0.005236 0.023708 1.627131 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6236218 0.2262093 0.1890496 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 823.5987925332 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 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= 5.63D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jwy17\Desktop\Inorg Year2\al2cl4br2_opt_jwy17.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000470 0.000081 0.000029 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) = -2352.41629188 A.U. after 9 cycles NFock= 9 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 0.000052908 0.000117507 -0.000133935 2 13 -0.000016250 0.000087798 0.000191655 3 35 0.000020674 0.000016207 0.000029922 4 35 0.000067963 0.000048871 -0.000064964 5 17 0.000013004 -0.000047885 -0.000033842 6 17 -0.000488323 -0.000337051 -0.000254309 7 17 0.000243458 -0.000087564 0.000033298 8 17 0.000106567 0.000202118 0.000232176 ------------------------------------------------------------------- Cartesian Forces: Max 0.000488323 RMS 0.000169136 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000460466 RMS 0.000158499 Search for a local minimum. Step number 17 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 DE= -1.51D-05 DEPred=-1.71D-06 R= 8.84D+00 TightC=F SS= 1.41D+00 RLast= 6.12D-02 DXNew= 4.0363D+00 1.8363D-01 Trust test= 8.84D+00 RLast= 6.12D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 0 Eigenvalues --- 0.00239 0.04335 0.06642 0.10479 0.11721 Eigenvalues --- 0.13264 0.14384 0.15131 0.15847 0.16497 Eigenvalues --- 0.17396 0.19297 0.21534 0.23746 0.30335 Eigenvalues --- 0.37931 0.42391 0.43552 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-1.98008800D-06. DidBck=F Rises=F RFO-DIIS coefs: 3.06175 -4.68023 3.55679 -0.89967 -0.03864 Iteration 1 RMS(Cart)= 0.01361956 RMS(Int)= 0.00006614 Iteration 2 RMS(Cart)= 0.00007179 RMS(Int)= 0.00001501 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001501 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.29875 0.00000 -0.00088 0.00091 0.00002 4.29878 R2 4.34707 -0.00046 -0.00269 -0.00026 -0.00295 4.34412 R3 3.95625 0.00005 0.00069 -0.00021 0.00048 3.95672 R4 4.34587 -0.00020 -0.00162 0.00018 -0.00144 4.34443 R5 4.29837 0.00000 0.00066 -0.00033 0.00033 4.29870 R6 3.95683 -0.00002 -0.00013 0.00013 0.00000 3.95683 R7 4.34724 -0.00027 -0.00227 0.00004 -0.00223 4.34501 R8 4.34275 -0.00006 -0.00256 0.00064 -0.00193 4.34082 A1 1.92819 -0.00004 0.00004 0.00043 0.00046 1.92865 A2 2.11591 0.00031 0.00393 0.00043 0.00438 2.12029 A3 1.92974 0.00001 -0.00072 -0.00045 -0.00119 1.92856 A4 1.92396 -0.00035 -0.00495 -0.00062 -0.00558 1.91838 A5 1.57422 -0.00010 -0.00159 0.00034 -0.00123 1.57300 A6 1.91598 0.00006 0.00165 -0.00018 0.00146 1.91744 A7 2.12168 -0.00004 -0.00154 0.00024 -0.00130 2.12037 A8 1.92995 -0.00005 0.00036 -0.00064 -0.00029 1.92966 A9 1.92765 0.00007 0.00119 -0.00013 0.00105 1.92871 A10 1.91436 0.00013 0.00120 0.00044 0.00163 1.91599 A11 1.91783 0.00004 0.00037 -0.00010 0.00027 1.91809 A12 1.57491 -0.00018 -0.00148 0.00017 -0.00128 1.57362 A13 1.56630 0.00019 0.00162 -0.00013 0.00153 1.56784 A14 1.56761 0.00009 0.00145 -0.00037 0.00112 1.56873 D1 -1.94455 0.00005 -0.00910 -0.00008 -0.00920 -1.95375 D2 1.95310 -0.00001 -0.01016 -0.00050 -0.01063 1.94247 D3 0.01201 0.00001 -0.01055 -0.00035 -0.01091 0.00110 D4 1.94310 -0.00010 0.00984 0.00088 0.01074 1.95384 D5 -0.01202 -0.00001 0.01056 0.00035 0.01092 -0.00110 D6 -1.96051 0.00039 0.01626 0.00092 0.01717 -1.94335 D7 -1.96687 -0.00001 0.00982 0.00053 0.01035 -1.95652 D8 1.92993 -0.00002 0.01056 0.00037 0.01094 1.94087 D9 -0.01202 -0.00001 0.01056 0.00035 0.01092 -0.00110 D10 1.96899 -0.00010 -0.01060 -0.00100 -0.01159 1.95740 D11 -1.92671 -0.00006 -0.01133 -0.00087 -0.01221 -1.93892 D12 0.01202 0.00001 -0.01057 -0.00036 -0.01092 0.00110 Item Value Threshold Converged? Maximum Force 0.000460 0.000450 NO RMS Force 0.000158 0.000300 YES Maximum Displacement 0.035844 0.001800 NO RMS Displacement 0.013618 0.001200 NO Predicted change in Energy=-9.904785D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.044398 -0.294003 0.356311 2 13 0 0.332676 -0.392374 -1.852712 3 35 0 1.612775 -2.261875 -2.054977 4 35 0 -3.322732 1.577368 0.552808 5 17 0 0.649168 1.286136 -3.063791 6 17 0 0.188340 0.253133 0.349373 7 17 0 -2.364394 -1.969357 1.570734 8 17 0 -1.897807 -0.941359 -1.844764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.246527 0.000000 3 Br 4.802264 2.274774 0.000000 4 Br 2.274814 4.798793 6.774921 0.000000 5 Cl 4.631331 2.093865 3.812430 5.379646 0.000000 6 Cl 2.298810 2.299281 3.759678 3.758006 3.595712 7 Cl 2.093808 4.634765 5.389732 3.812328 6.415498 8 Cl 2.298975 2.297064 3.756612 3.758025 3.596504 6 7 8 6 Cl 0.000000 7 Cl 3.598282 0.000000 8 Cl 3.254698 3.597236 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 -1.504954 0.610210 -0.000838 2 13 0 1.504164 -0.608457 0.000496 3 35 0 3.293721 0.795853 0.000450 4 35 0 -3.290852 -0.798811 0.001279 5 17 0 1.746053 -2.688303 -0.000285 6 17 0 -0.000197 0.000471 -1.628245 7 17 0 -1.752459 2.689339 -0.001221 8 17 0 0.001302 0.003242 1.626451 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6236792 0.2263133 0.1890690 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 823.8301404378 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 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: "\\icnas1.cc.ic.ac.uk\jwy17\Desktop\Inorg Year2\al2cl4br2_opt_jwy17.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000739 0.000007 0.000275 Ang= -0.09 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) = -2352.41629920 A.U. after 9 cycles NFock= 9 Conv=0.32D-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 0.000092528 0.000066043 -0.000047947 2 13 0.000121937 0.000078909 0.000104513 3 35 -0.000011362 0.000023261 0.000025719 4 35 0.000023024 -0.000034621 -0.000006048 5 17 -0.000009569 -0.000013243 -0.000014690 6 17 -0.000090379 -0.000100285 -0.000065150 7 17 0.000032278 0.000007251 -0.000023015 8 17 -0.000158457 -0.000027316 0.000026618 ------------------------------------------------------------------- Cartesian Forces: Max 0.000158457 RMS 0.000065025 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000126052 RMS 0.000046676 Search for a local minimum. Step number 18 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 DE= -7.31D-06 DEPred=-9.90D-07 R= 7.38D+00 TightC=F SS= 1.41D+00 RLast= 4.10D-02 DXNew= 4.0363D+00 1.2299D-01 Trust test= 7.38D+00 RLast= 4.10D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 0 Eigenvalues --- 0.00254 0.04401 0.06434 0.09535 0.11838 Eigenvalues --- 0.12468 0.13743 0.14815 0.15224 0.15917 Eigenvalues --- 0.17041 0.17530 0.19876 0.21771 0.29549 Eigenvalues --- 0.34907 0.42462 0.44209 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-1.51065246D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.35551 -0.82822 0.96304 -0.65135 0.16101 Iteration 1 RMS(Cart)= 0.00142512 RMS(Int)= 0.00000247 Iteration 2 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000236 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.29878 -0.00004 0.00013 -0.00046 -0.00033 4.29845 R2 4.34412 -0.00012 -0.00050 -0.00026 -0.00076 4.34336 R3 3.95672 -0.00002 -0.00009 0.00011 0.00002 3.95674 R4 4.34443 -0.00005 -0.00010 -0.00009 -0.00019 4.34425 R5 4.29870 -0.00003 -0.00019 0.00015 -0.00003 4.29867 R6 3.95683 0.00000 0.00005 -0.00010 -0.00005 3.95678 R7 4.34501 -0.00011 -0.00023 -0.00020 -0.00043 4.34458 R8 4.34082 0.00013 0.00002 0.00031 0.00033 4.34115 A1 1.92865 0.00000 -0.00013 0.00018 0.00005 1.92870 A2 2.12029 0.00003 0.00059 0.00004 0.00062 2.12092 A3 1.92856 0.00000 0.00006 -0.00012 -0.00007 1.92849 A4 1.91838 -0.00006 -0.00088 -0.00003 -0.00092 1.91746 A5 1.57300 0.00006 0.00005 0.00018 0.00023 1.57323 A6 1.91744 -0.00004 0.00014 -0.00020 -0.00006 1.91738 A7 2.12037 0.00001 -0.00006 0.00009 0.00003 2.12040 A8 1.92966 -0.00006 -0.00033 -0.00025 -0.00057 1.92909 A9 1.92871 0.00000 0.00008 -0.00002 0.00006 1.92876 A10 1.91599 0.00005 0.00030 0.00025 0.00055 1.91654 A11 1.91809 -0.00001 0.00006 -0.00016 -0.00010 1.91799 A12 1.57362 0.00002 -0.00004 0.00008 0.00004 1.57366 A13 1.56784 -0.00001 0.00008 -0.00005 0.00002 1.56786 A14 1.56873 -0.00008 -0.00007 -0.00021 -0.00029 1.56844 D1 -1.95375 -0.00001 -0.00074 -0.00006 -0.00079 -1.95455 D2 1.94247 -0.00001 -0.00062 -0.00024 -0.00087 1.94160 D3 0.00110 0.00002 -0.00067 -0.00009 -0.00076 0.00034 D4 1.95384 0.00001 0.00057 0.00034 0.00090 1.95474 D5 -0.00110 -0.00002 0.00067 0.00009 0.00076 -0.00034 D6 -1.94335 0.00003 0.00158 0.00009 0.00167 -1.94168 D7 -1.95652 -0.00001 0.00065 0.00012 0.00078 -1.95575 D8 1.94087 -0.00002 0.00076 -0.00001 0.00075 1.94162 D9 -0.00110 -0.00002 0.00067 0.00009 0.00076 -0.00034 D10 1.95740 -0.00004 -0.00103 -0.00033 -0.00136 1.95605 D11 -1.93892 -0.00004 -0.00098 -0.00037 -0.00135 -1.94027 D12 0.00110 0.00002 -0.00067 -0.00009 -0.00076 0.00034 Item Value Threshold Converged? Maximum Force 0.000126 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.004178 0.001800 NO RMS Displacement 0.001425 0.001200 NO Predicted change in Energy=-1.698131D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.044518 -0.293834 0.355984 2 13 0 0.332411 -0.392094 -1.852591 3 35 0 1.611725 -2.262312 -2.052986 4 35 0 -3.323179 1.576967 0.553766 5 17 0 0.650177 1.285442 -3.064636 6 17 0 0.187727 0.253623 0.349172 7 17 0 -2.362184 -1.970180 1.569669 8 17 0 -1.898532 -0.939943 -1.845394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.246114 0.000000 3 Br 4.800641 2.274756 0.000000 4 Br 2.274640 4.799072 6.774104 0.000000 5 Cl 4.632077 2.093837 3.812423 5.381949 0.000000 6 Cl 2.298406 2.299053 3.758732 3.757599 3.596192 7 Cl 2.093819 4.632824 5.385250 3.812849 6.414840 8 Cl 2.298877 2.297237 3.756814 3.757715 3.596499 6 7 8 6 Cl 0.000000 7 Cl 3.596798 0.000000 8 Cl 3.254719 3.597084 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 -1.504588 0.609878 -0.000394 2 13 0 1.503946 -0.609127 0.000442 3 35 0 3.292422 0.796529 0.000365 4 35 0 -3.291421 -0.797679 0.000812 5 17 0 1.747344 -2.688768 -0.000736 6 17 0 -0.000440 0.000186 -1.627811 7 17 0 -1.749216 2.689357 -0.000821 8 17 0 0.000740 0.001018 1.626908 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6236432 0.2263806 0.1891131 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 823.8828559724 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 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: "\\icnas1.cc.ic.ac.uk\jwy17\Desktop\Inorg Year2\al2cl4br2_opt_jwy17.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000137 0.000009 0.000060 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) = -2352.41629953 A.U. after 6 cycles NFock= 6 Conv=0.99D-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 0.000082898 0.000009190 -0.000036253 2 13 0.000110432 0.000048380 0.000083762 3 35 -0.000007245 0.000015262 0.000011822 4 35 -0.000009895 -0.000006314 0.000004094 5 17 -0.000010474 -0.000003857 -0.000009226 6 17 -0.000030226 -0.000047928 -0.000057909 7 17 -0.000002136 0.000009014 -0.000016654 8 17 -0.000133354 -0.000023746 0.000020363 ------------------------------------------------------------------- Cartesian Forces: Max 0.000133354 RMS 0.000048434 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000108378 RMS 0.000030190 Search for a local minimum. Step number 19 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 DE= -3.32D-07 DEPred=-1.70D-07 R= 1.96D+00 Trust test= 1.96D+00 RLast= 3.90D-03 DXMaxT set to 2.40D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 0 Eigenvalues --- 0.00235 0.04196 0.06351 0.08387 0.10717 Eigenvalues --- 0.12035 0.13173 0.14409 0.14816 0.15554 Eigenvalues --- 0.17012 0.17498 0.19686 0.21832 0.24171 Eigenvalues --- 0.34462 0.40174 0.42683 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-7.72628334D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.14797 -1.27410 0.16104 -0.03224 -0.00268 Iteration 1 RMS(Cart)= 0.00068742 RMS(Int)= 0.00000111 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000110 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.29845 0.00000 -0.00037 0.00038 0.00001 4.29846 R2 4.34336 -0.00004 -0.00050 -0.00015 -0.00064 4.34271 R3 3.95674 -0.00002 -0.00001 -0.00004 -0.00006 3.95669 R4 4.34425 -0.00004 -0.00005 -0.00018 -0.00023 4.34402 R5 4.29867 -0.00002 -0.00003 -0.00012 -0.00015 4.29851 R6 3.95678 0.00000 -0.00007 0.00005 -0.00002 3.95676 R7 4.34458 -0.00008 -0.00024 -0.00028 -0.00052 4.34406 R8 4.34115 0.00011 0.00051 0.00015 0.00067 4.34181 A1 1.92870 0.00001 0.00014 0.00010 0.00024 1.92894 A2 2.12092 -0.00001 0.00018 -0.00013 0.00005 2.12096 A3 1.92849 0.00000 -0.00005 0.00004 -0.00001 1.92848 A4 1.91746 0.00000 -0.00038 0.00005 -0.00033 1.91714 A5 1.57323 0.00004 0.00036 0.00002 0.00037 1.57360 A6 1.91738 -0.00003 -0.00021 -0.00004 -0.00025 1.91713 A7 2.12040 0.00001 0.00018 0.00000 0.00017 2.12058 A8 1.92909 -0.00003 -0.00057 -0.00002 -0.00058 1.92850 A9 1.92876 0.00000 -0.00006 0.00008 0.00002 1.92878 A10 1.91654 0.00002 0.00042 0.00009 0.00052 1.91706 A11 1.91799 -0.00002 -0.00015 -0.00013 -0.00028 1.91772 A12 1.57366 0.00001 0.00017 -0.00003 0.00014 1.57380 A13 1.56786 -0.00001 -0.00012 0.00005 -0.00007 1.56779 A14 1.56844 -0.00005 -0.00039 -0.00004 -0.00044 1.56800 D1 -1.95455 -0.00001 -0.00027 0.00000 -0.00027 -1.95482 D2 1.94160 -0.00001 -0.00030 0.00004 -0.00026 1.94134 D3 0.00034 0.00001 -0.00016 0.00006 -0.00009 0.00024 D4 1.95474 0.00002 0.00044 0.00006 0.00050 1.95524 D5 -0.00034 -0.00001 0.00016 -0.00006 0.00009 -0.00024 D6 -1.94168 -0.00002 0.00046 -0.00012 0.00033 -1.94135 D7 -1.95575 -0.00001 0.00024 -0.00013 0.00010 -1.95564 D8 1.94162 -0.00002 0.00012 -0.00020 -0.00008 1.94154 D9 -0.00034 -0.00001 0.00016 -0.00006 0.00009 -0.00024 D10 1.95605 -0.00002 -0.00071 0.00005 -0.00066 1.95538 D11 -1.94027 -0.00002 -0.00065 -0.00001 -0.00066 -1.94093 D12 0.00034 0.00001 -0.00016 0.00006 -0.00009 0.00024 Item Value Threshold Converged? Maximum Force 0.000108 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.002402 0.001800 NO RMS Displacement 0.000687 0.001200 YES Predicted change in Energy=-1.008233D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.044256 -0.293683 0.355717 2 13 0 0.332318 -0.391890 -1.852435 3 35 0 1.611379 -2.262302 -2.051715 4 35 0 -3.323190 1.576860 0.554239 5 17 0 0.650150 1.285140 -3.065143 6 17 0 0.187711 0.253479 0.349147 7 17 0 -2.361426 -1.970480 1.568856 8 17 0 -1.899058 -0.939456 -1.845683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245564 0.000000 3 Br 4.799464 2.274676 0.000000 4 Br 2.274646 4.799041 6.773487 0.000000 5 Cl 4.631931 2.093826 3.812525 5.382607 0.000000 6 Cl 2.298065 2.298776 3.757675 3.757635 3.596602 7 Cl 2.093789 4.631786 5.383017 3.812881 6.414250 8 Cl 2.298754 2.297589 3.757065 3.757609 3.596439 6 7 8 6 Cl 0.000000 7 Cl 3.596079 0.000000 8 Cl 3.254993 3.596648 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 -1.504112 0.609638 -0.000310 2 13 0 1.503777 -0.609498 0.000386 3 35 0 3.291705 0.796725 0.000169 4 35 0 -3.291596 -0.797101 0.000288 5 17 0 1.747535 -2.689086 -0.000593 6 17 0 -0.000163 0.000493 -1.627635 7 17 0 -1.747677 2.689212 -0.000131 8 17 0 0.000337 0.000048 1.627358 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6236278 0.2264281 0.1891492 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 823.9217124101 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 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: "\\icnas1.cc.ic.ac.uk\jwy17\Desktop\Inorg Year2\al2cl4br2_opt_jwy17.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000091 0.000019 0.000042 Ang= -0.01 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) = -2352.41629970 A.U. after 6 cycles NFock= 6 Conv=0.83D-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 0.000019304 -0.000010513 -0.000029977 2 13 0.000069845 0.000024640 0.000043930 3 35 0.000005775 -0.000002793 -0.000003721 4 35 -0.000005483 -0.000002593 0.000005604 5 17 -0.000007195 -0.000001022 0.000000107 6 17 0.000002308 -0.000003036 -0.000042724 7 17 -0.000012504 -0.000002273 0.000002143 8 17 -0.000072049 -0.000002409 0.000024638 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072049 RMS 0.000026444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000065985 RMS 0.000015947 Search for a local minimum. Step number 20 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 20 DE= -1.71D-07 DEPred=-1.01D-07 R= 1.70D+00 Trust test= 1.70D+00 RLast= 1.98D-03 DXMaxT set to 2.40D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 0 Eigenvalues --- 0.00237 0.04011 0.06262 0.07286 0.09411 Eigenvalues --- 0.11802 0.12476 0.13813 0.14659 0.15411 Eigenvalues --- 0.17224 0.17679 0.19851 0.21690 0.22000 Eigenvalues --- 0.34389 0.38031 0.42660 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-1.94571548D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.51674 -0.71301 0.18419 0.02593 -0.01385 Iteration 1 RMS(Cart)= 0.00018961 RMS(Int)= 0.00000075 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.29846 0.00000 0.00007 -0.00009 -0.00002 4.29844 R2 4.34271 0.00001 -0.00015 -0.00002 -0.00017 4.34254 R3 3.95669 0.00000 -0.00003 0.00004 0.00001 3.95670 R4 4.34402 -0.00003 -0.00008 -0.00011 -0.00019 4.34383 R5 4.29851 0.00001 -0.00006 0.00006 0.00000 4.29851 R6 3.95676 0.00000 0.00000 -0.00002 -0.00002 3.95674 R7 4.34406 -0.00004 -0.00017 -0.00014 -0.00031 4.34375 R8 4.34181 0.00007 0.00026 0.00014 0.00040 4.34221 A1 1.92894 0.00000 0.00016 -0.00005 0.00010 1.92904 A2 2.12096 -0.00002 -0.00014 -0.00004 -0.00018 2.12078 A3 1.92848 0.00000 -0.00002 0.00004 0.00002 1.92851 A4 1.91714 0.00002 0.00007 0.00006 0.00012 1.91726 A5 1.57360 0.00000 0.00014 -0.00002 0.00011 1.57371 A6 1.91713 0.00000 -0.00012 0.00002 -0.00009 1.91704 A7 2.12058 0.00000 0.00009 -0.00004 0.00005 2.12063 A8 1.92850 0.00001 -0.00017 0.00007 -0.00009 1.92841 A9 1.92878 0.00001 -0.00001 0.00008 0.00007 1.92886 A10 1.91706 0.00000 0.00014 0.00001 0.00015 1.91720 A11 1.91772 -0.00001 -0.00013 -0.00008 -0.00020 1.91752 A12 1.57380 -0.00001 0.00006 -0.00005 0.00001 1.57381 A13 1.56779 0.00001 -0.00004 0.00006 0.00002 1.56780 A14 1.56800 -0.00001 -0.00015 0.00002 -0.00014 1.56786 D1 -1.95482 -0.00001 -0.00007 0.00000 -0.00006 -1.95488 D2 1.94134 0.00000 -0.00007 0.00006 -0.00002 1.94132 D3 0.00024 -0.00001 -0.00001 0.00003 0.00002 0.00027 D4 1.95524 0.00001 0.00023 -0.00009 0.00014 1.95538 D5 -0.00024 0.00001 0.00001 -0.00003 -0.00002 -0.00027 D6 -1.94135 -0.00002 -0.00010 -0.00009 -0.00018 -1.94153 D7 -1.95564 0.00000 0.00002 -0.00011 -0.00009 -1.95574 D8 1.94154 -0.00001 -0.00008 -0.00013 -0.00021 1.94133 D9 -0.00024 0.00001 0.00001 -0.00003 -0.00002 -0.00027 D10 1.95538 0.00000 -0.00017 0.00011 -0.00006 1.95532 D11 -1.94093 0.00000 -0.00017 0.00006 -0.00011 -1.94104 D12 0.00024 -0.00001 -0.00001 0.00003 0.00002 0.00027 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000438 0.001800 YES RMS Displacement 0.000190 0.001200 YES Predicted change in Energy=-2.399690D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 2.2746 -DE/DX = 0.0 ! ! R2 R(1,6) 2.2981 -DE/DX = 0.0 ! ! R3 R(1,7) 2.0938 -DE/DX = 0.0 ! ! R4 R(1,8) 2.2988 -DE/DX = 0.0 ! ! R5 R(2,3) 2.2747 -DE/DX = 0.0 ! ! R6 R(2,5) 2.0938 -DE/DX = 0.0 ! ! R7 R(2,6) 2.2988 -DE/DX = 0.0 ! ! R8 R(2,8) 2.2976 -DE/DX = 0.0001 ! ! A1 A(4,1,6) 110.5201 -DE/DX = 0.0 ! ! A2 A(4,1,7) 121.5223 -DE/DX = 0.0 ! ! A3 A(4,1,8) 110.494 -DE/DX = 0.0 ! ! A4 A(6,1,7) 109.8439 -DE/DX = 0.0 ! ! A5 A(6,1,8) 90.1605 -DE/DX = 0.0 ! ! A6 A(7,1,8) 109.8436 -DE/DX = 0.0 ! ! A7 A(3,2,5) 121.5 -DE/DX = 0.0 ! ! A8 A(3,2,6) 110.495 -DE/DX = 0.0 ! ! A9 A(3,2,8) 110.5112 -DE/DX = 0.0 ! ! A10 A(5,2,6) 109.8393 -DE/DX = 0.0 ! ! A11 A(5,2,8) 109.8771 -DE/DX = 0.0 ! ! A12 A(6,2,8) 90.1719 -DE/DX = 0.0 ! ! A13 A(1,6,2) 89.8276 -DE/DX = 0.0 ! ! A14 A(1,8,2) 89.84 -DE/DX = 0.0 ! ! D1 D(4,1,6,2) -112.0028 -DE/DX = 0.0 ! ! D2 D(7,1,6,2) 111.2307 -DE/DX = 0.0 ! ! D3 D(8,1,6,2) 0.014 -DE/DX = 0.0 ! ! D4 D(4,1,8,2) 112.027 -DE/DX = 0.0 ! ! D5 D(6,1,8,2) -0.014 -DE/DX = 0.0 ! ! D6 D(7,1,8,2) -111.231 -DE/DX = 0.0 ! ! D7 D(3,2,6,1) -112.0502 -DE/DX = 0.0 ! ! D8 D(5,2,6,1) 111.2423 -DE/DX = 0.0 ! ! D9 D(8,2,6,1) -0.014 -DE/DX = 0.0 ! ! D10 D(3,2,8,1) 112.0352 -DE/DX = 0.0 ! ! D11 D(5,2,8,1) -111.2072 -DE/DX = 0.0 ! ! D12 D(6,2,8,1) 0.014 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.044256 -0.293683 0.355717 2 13 0 0.332318 -0.391890 -1.852435 3 35 0 1.611379 -2.262302 -2.051715 4 35 0 -3.323190 1.576860 0.554239 5 17 0 0.650150 1.285140 -3.065143 6 17 0 0.187711 0.253479 0.349147 7 17 0 -2.361426 -1.970480 1.568856 8 17 0 -1.899058 -0.939456 -1.845683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245564 0.000000 3 Br 4.799464 2.274676 0.000000 4 Br 2.274646 4.799041 6.773487 0.000000 5 Cl 4.631931 2.093826 3.812525 5.382607 0.000000 6 Cl 2.298065 2.298776 3.757675 3.757635 3.596602 7 Cl 2.093789 4.631786 5.383017 3.812881 6.414250 8 Cl 2.298754 2.297589 3.757065 3.757609 3.596439 6 7 8 6 Cl 0.000000 7 Cl 3.596079 0.000000 8 Cl 3.254993 3.596648 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 -1.504112 0.609638 -0.000310 2 13 0 1.503777 -0.609498 0.000386 3 35 0 3.291705 0.796725 0.000169 4 35 0 -3.291596 -0.797101 0.000288 5 17 0 1.747535 -2.689086 -0.000593 6 17 0 -0.000163 0.000493 -1.627635 7 17 0 -1.747677 2.689212 -0.000131 8 17 0 0.000337 0.000048 1.627358 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6236278 0.2264281 0.1891492 ********************************************************************** 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 -- -101.59184-101.59179-101.53725-101.53722 -56.16350 Alpha occ. eigenvalues -- -56.16346 -9.52756 -9.52748 -9.47101 -9.47097 Alpha occ. eigenvalues -- -7.28554 -7.28548 -7.28466 -7.28461 -7.28122 Alpha occ. eigenvalues -- -7.28116 -7.23063 -7.23060 -7.22597 -7.22594 Alpha occ. eigenvalues -- -7.22575 -7.22572 -4.25134 -4.25130 -2.80533 Alpha occ. eigenvalues -- -2.80529 -2.80453 -2.80448 -2.80283 -2.80279 Alpha occ. eigenvalues -- -0.91063 -0.88774 -0.83729 -0.83555 -0.78031 Alpha occ. eigenvalues -- -0.77930 -0.51120 -0.50844 -0.46390 -0.43349 Alpha occ. eigenvalues -- -0.42998 -0.41235 -0.40892 -0.40139 -0.38860 Alpha occ. eigenvalues -- -0.37179 -0.35665 -0.35273 -0.34933 -0.34825 Alpha occ. eigenvalues -- -0.32584 -0.32052 -0.32037 -0.31845 Alpha virt. eigenvalues -- -0.06388 -0.04772 -0.03207 0.01405 0.01970 Alpha virt. eigenvalues -- 0.02804 0.03036 0.05055 0.08432 0.11545 Alpha virt. eigenvalues -- 0.13243 0.14620 0.15182 0.16956 0.18328 Alpha virt. eigenvalues -- 0.19619 0.27904 0.32942 0.33017 0.33247 Alpha virt. eigenvalues -- 0.33677 0.35196 0.37259 0.37427 0.37832 Alpha virt. eigenvalues -- 0.41236 0.43378 0.44138 0.47423 0.47871 Alpha virt. eigenvalues -- 0.49369 0.52525 0.53264 0.53312 0.53582 Alpha virt. eigenvalues -- 0.54345 0.55208 0.55375 0.58851 0.61789 Alpha virt. eigenvalues -- 0.61940 0.63472 0.63954 0.64569 0.64673 Alpha virt. eigenvalues -- 0.67043 0.68871 0.74315 0.79834 0.80542 Alpha virt. eigenvalues -- 0.81850 0.84458 0.84682 0.84804 0.85497 Alpha virt. eigenvalues -- 0.85652 0.86735 0.89810 0.95093 0.95464 Alpha virt. eigenvalues -- 0.96891 0.97989 1.05150 1.06556 1.09194 Alpha virt. eigenvalues -- 1.14454 1.25521 1.25843 19.29817 19.41009 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.290992 -0.044089 -0.001675 0.448304 -0.004635 0.199259 2 Al -0.044089 11.291037 0.448317 -0.001672 0.419850 0.198944 3 Br -0.001675 0.448317 6.756587 -0.000003 -0.017320 -0.018005 4 Br 0.448304 -0.001672 -0.000003 6.756473 0.000001 -0.018007 5 Cl -0.004635 0.419850 -0.017320 0.000001 16.823066 -0.018499 6 Cl 0.199259 0.198944 -0.018005 -0.018007 -0.018499 16.884147 7 Cl 0.419866 -0.004634 0.000001 -0.017301 -0.000003 -0.018525 8 Cl 0.198934 0.199355 -0.018030 -0.018006 -0.018505 -0.049997 7 8 1 Al 0.419866 0.198934 2 Al -0.004634 0.199355 3 Br 0.000001 -0.018030 4 Br -0.017301 -0.018006 5 Cl -0.000003 -0.018505 6 Cl -0.018525 -0.049997 7 Cl 16.822994 -0.018495 8 Cl -0.018495 16.883840 Mulliken charges: 1 1 Al 0.493044 2 Al 0.492891 3 Br -0.149873 4 Br -0.149789 5 Cl -0.183956 6 Cl -0.159317 7 Cl -0.183904 8 Cl -0.159097 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.493044 2 Al 0.492891 3 Br -0.149873 4 Br -0.149789 5 Cl -0.183956 6 Cl -0.159317 7 Cl -0.183904 8 Cl -0.159097 Electronic spatial extent (au): = 2637.0440 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0034 Y= 0.0008 Z= 0.0019 Tot= 0.0039 Quadrupole moment (field-independent basis, Debye-Ang): XX= -116.9609 YY= -114.5713 ZZ= -102.9086 XY= 0.3389 XZ= 0.0036 YZ= -0.0022 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4807 YY= -3.0911 ZZ= 8.5717 XY= 0.3389 XZ= 0.0036 YZ= -0.0022 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0264 YYY= -0.0083 ZZZ= 0.0210 XYY= -0.0033 XXY= -0.0039 XXZ= 0.0043 XZZ= -0.0009 YZZ= -0.0025 YYZ= 0.0080 XYZ= -0.0034 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3051.4266 YYYY= -1434.4312 ZZZZ= -521.4933 XXXY= 194.1521 XXXZ= -0.0016 YYYX= 216.2173 YYYZ= 0.0008 ZZZX= -0.0137 ZZZY= -0.0053 XXYY= -743.4923 XXZZ= -568.9045 YYZZ= -325.8368 XXYZ= -0.0157 YYXZ= -0.0038 ZZXY= 54.2125 N-N= 8.239217124101D+02 E-N=-7.231270823480D+03 KE= 2.329923759725D+03 1|1| IMPERIAL COLLEGE-SKCH-135-014|FOpt|RB3LYP|Gen|Al2Br2Cl4|JWY17|23- May-2019|0||# opt b3lyp/gen geom=connectivity gfinput integral=grid=ul trafine pseudo=read||Al2Cl4Br2 Opt||0,1|Al,-2.0442557129,-0.2936826899 ,0.3557171476|Al,0.3323184241,-0.3918899582,-1.8524348277|Br,1.6113787 036,-2.2623018857,-2.051715313|Br,-3.3231898197,1.5768602515,0.5542392 012|Cl,0.6501495566,1.2851403507,-3.0651431047|Cl,0.1877107528,0.25347 93719,0.3491465215|Cl,-2.3614262437,-1.9704801001,1.5688561079|Cl,-1.8 990581708,-0.9394560202,-1.8456832527||Version=EM64W-G09RevD.01|State= 1-A|HF=-2352.4162997|RMSD=8.297e-009|RMSF=2.644e-005|Dipole=-0.0014989 ,-0.0000254,0.0003563|Quadrupole=0.201007,-1.2245195,1.0235124,2.39172 19,4.5668178,1.8554735|PG=C01 [X(Al2Br2Cl4)]||@ IT IS IMPOSSIBLE TO MEDITATE ON TIME AND THE MYSTERY OF NATURE WITHOUT AN OVERWHELMING EMOTION AT THE LIMITATIONS OF HUMAN INTELLIGENCE. -- ALFRED NORTH WHITEHEAD Job cpu time: 0 days 0 hours 7 minutes 31.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 23 17:16:23 2019.