Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12468. 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 16-May-2018 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\cn816\2NDYEARHUNTLAB\CN_TRANSBR_OPT.chk Default route: MaxDisk=10GB ----------------------------------------------------- # opt b3lyp/gen geom=connectivity gfinput pseudo=read ----------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,71=1,74=-5,82=7/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------------- Trans Br, bridging Cl gen opt ----------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al -3.12936 -1.89843 0.61426 Al -1.58617 -0.35524 0.61426 Cl -0.67254 0.55921 2.44365 Br -4.10401 -2.87374 2.56641 Cl -1.58611 -1.89843 0.61426 Cl -3.1294 -0.35524 0.61399 Br -0.61097 0.61959 -1.33787 Cl -4.0435 -2.81282 -1.21491 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(1,5) 1.5432 estimate D2E/DX2 ! ! R3 R(1,6) 1.5432 estimate D2E/DX2 ! ! R4 R(1,8) 2.24 estimate D2E/DX2 ! ! R5 R(2,3) 2.24 estimate D2E/DX2 ! ! R6 R(2,5) 1.5432 estimate D2E/DX2 ! ! R7 R(2,6) 1.5432 estimate D2E/DX2 ! ! R8 R(2,7) 2.39 estimate D2E/DX2 ! ! A1 A(4,1,5) 114.0671 estimate D2E/DX2 ! ! A2 A(4,1,6) 114.0925 estimate D2E/DX2 ! ! A3 A(4,1,8) 109.5109 estimate D2E/DX2 ! ! A4 A(5,1,6) 90.0016 estimate D2E/DX2 ! ! A5 A(5,1,8) 114.0856 estimate D2E/DX2 ! ! A6 A(6,1,8) 114.0826 estimate D2E/DX2 ! ! A7 A(3,2,5) 114.093 estimate D2E/DX2 ! ! A8 A(3,2,6) 114.0802 estimate D2E/DX2 ! ! A9 A(3,2,7) 109.5196 estimate D2E/DX2 ! ! A10 A(5,2,6) 90.0022 estimate D2E/DX2 ! ! A11 A(5,2,7) 114.0706 estimate D2E/DX2 ! ! A12 A(6,2,7) 114.0724 estimate D2E/DX2 ! ! A13 A(1,5,2) 89.9977 estimate D2E/DX2 ! ! A14 A(1,6,2) 89.9985 estimate D2E/DX2 ! ! D1 D(4,1,5,2) -116.547 estimate D2E/DX2 ! ! D2 D(6,1,5,2) 0.01 estimate D2E/DX2 ! ! D3 D(8,1,5,2) 116.5601 estimate D2E/DX2 ! ! D4 D(4,1,6,2) 116.5243 estimate D2E/DX2 ! ! D5 D(5,1,6,2) -0.01 estimate D2E/DX2 ! ! D6 D(8,1,6,2) -116.5628 estimate D2E/DX2 ! ! D7 D(3,2,5,1) 116.5393 estimate D2E/DX2 ! ! D8 D(6,2,5,1) -0.01 estimate D2E/DX2 ! ! D9 D(7,2,5,1) -116.5456 estimate D2E/DX2 ! ! D10 D(3,2,6,1) -116.5508 estimate D2E/DX2 ! ! D11 D(5,2,6,1) 0.01 estimate D2E/DX2 ! ! D12 D(7,2,6,1) 116.544 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 -3.129357 -1.898430 0.614258 2 13 0 -1.586171 -0.355240 0.614258 3 17 0 -0.672540 0.559208 2.443646 4 35 0 -4.104013 -2.873741 2.566414 5 17 0 -1.586110 -1.898430 0.614258 6 17 0 -3.129400 -0.355243 0.613988 7 35 0 -0.610973 0.619587 -1.337869 8 17 0 -4.043502 -2.812816 -1.214905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.182397 0.000000 3 Cl 3.927162 2.240000 0.000000 4 Br 2.390000 4.061193 4.855432 0.000000 5 Cl 1.543247 1.543190 3.197070 3.331964 0.000000 6 Cl 1.543187 1.543229 3.196879 3.332367 2.182469 7 Br 4.061215 2.390000 3.782499 6.296674 3.331982 8 Cl 2.240000 3.927339 6.009903 3.782294 3.196985 6 7 8 6 Cl 0.000000 7 Br 3.332044 0.000000 8 Cl 3.196888 4.855798 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.970402 -0.498984 0.000219 2 13 0 -0.970444 0.499002 0.000009 3 17 0 -1.283461 2.717024 0.000339 4 35 0 3.089324 0.606579 -0.000241 5 17 0 0.000002 -0.000086 -1.091128 6 17 0 -0.000178 -0.000132 1.091341 7 35 0 -3.089390 -0.606516 -0.000256 8 17 0 1.283805 -2.716951 0.000297 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7537816 0.2877424 0.2235938 General basis read from cards: (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 13 No pseudopotential on this center. 2 13 No pseudopotential on this center. 3 17 No pseudopotential on this center. 4 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 5 17 No pseudopotential on this center. 6 17 No pseudopotential on this center. 7 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 8 17 No pseudopotential on this center. ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 4 0 S 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 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 8 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 997.9094952827 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= 708 LenP2D= 4510. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 1.05D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2351.17218451 A.U. after 14 cycles NFock= 14 Conv=0.57D-08 -V/T= 2.0057 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.62141-101.62139-101.52367-101.52366 -56.13810 Alpha occ. eigenvalues -- -56.13804 -9.61158 -9.61152 -9.45565 -9.45562 Alpha occ. eigenvalues -- -7.36500 -7.36499 -7.36456 -7.36444 -7.35859 Alpha occ. eigenvalues -- -7.35853 -7.21530 -7.21529 -7.21079 -7.21078 Alpha occ. eigenvalues -- -7.21065 -7.21064 -4.30067 -4.29962 -2.86094 Alpha occ. eigenvalues -- -2.85738 -2.85645 -2.85305 -2.83636 -2.83566 Alpha occ. eigenvalues -- -1.19054 -1.03446 -0.81883 -0.81356 -0.76990 Alpha occ. eigenvalues -- -0.76282 -0.68111 -0.67145 -0.64739 -0.61946 Alpha occ. eigenvalues -- -0.53107 -0.47295 -0.41924 -0.39227 -0.37701 Alpha occ. eigenvalues -- -0.35392 -0.34148 -0.34053 -0.33318 -0.33222 Alpha occ. eigenvalues -- -0.31498 -0.30874 -0.30555 -0.30553 Alpha virt. eigenvalues -- -0.06340 -0.00723 -0.00456 -0.00315 0.01689 Alpha virt. eigenvalues -- 0.02547 0.04035 0.04969 0.06230 0.07432 Alpha virt. eigenvalues -- 0.10002 0.13821 0.15562 0.15814 0.17106 Alpha virt. eigenvalues -- 0.20537 0.22672 0.24419 0.24486 0.26847 Alpha virt. eigenvalues -- 0.27351 0.27393 0.36815 0.37214 0.39256 Alpha virt. eigenvalues -- 0.40209 0.42524 0.43587 0.45200 0.46622 Alpha virt. eigenvalues -- 0.49444 0.52830 0.53813 0.53913 0.57427 Alpha virt. eigenvalues -- 0.58493 0.58968 0.59617 0.60886 0.64513 Alpha virt. eigenvalues -- 0.66393 0.66956 0.69569 0.70138 0.71290 Alpha virt. eigenvalues -- 0.76998 0.82899 0.84195 0.84840 0.85842 Alpha virt. eigenvalues -- 0.86955 0.87192 0.87890 0.88827 0.93652 Alpha virt. eigenvalues -- 0.95513 0.96347 1.02448 1.04585 1.09726 Alpha virt. eigenvalues -- 1.11949 1.18211 1.21539 1.28993 1.46239 Alpha virt. eigenvalues -- 1.55806 1.68794 1.69946 19.28608 19.50231 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 12.329219 -0.471609 -0.018658 0.444654 0.318933 0.318917 2 Al -0.471609 12.329150 0.396061 -0.015400 0.318942 0.318945 3 Cl -0.018658 0.396061 16.963851 -0.000185 -0.026865 -0.026879 4 Br 0.444654 -0.015400 -0.000185 6.856144 -0.026434 -0.026406 5 Cl 0.318933 0.318942 -0.026865 -0.026434 15.881460 -0.189188 6 Cl 0.318917 0.318945 -0.026879 -0.026406 -0.189188 15.881462 7 Br -0.015393 0.444638 -0.022617 -0.000053 -0.026433 -0.026426 8 Cl 0.396064 -0.018657 -0.000055 -0.022629 -0.026873 -0.026882 7 8 1 Al -0.015393 0.396064 2 Al 0.444638 -0.018657 3 Cl -0.022617 -0.000055 4 Br -0.000053 -0.022629 5 Cl -0.026433 -0.026873 6 Cl -0.026426 -0.026882 7 Br 6.856174 -0.000184 8 Cl -0.000184 16.963882 Mulliken charges: 1 1 Al -0.302128 2 Al -0.302069 3 Cl -0.264654 4 Br -0.209691 5 Cl 0.776457 6 Cl 0.776455 7 Br -0.209705 8 Cl -0.264665 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al -0.302128 2 Al -0.302069 3 Cl -0.264654 4 Br -0.209691 5 Cl 0.776457 6 Cl 0.776455 7 Br -0.209705 8 Cl -0.264665 Electronic spatial extent (au): = 2100.0406 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0007 Y= -0.0002 Z= 0.0004 Tot= 0.0008 Quadrupole moment (field-independent basis, Debye-Ang): XX= -125.6133 YY= -119.3877 ZZ= -95.2889 XY= 3.6224 XZ= -0.0001 YZ= -0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.1834 YY= -5.9577 ZZ= 18.1411 XY= 3.6224 XZ= -0.0001 YZ= -0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0008 YYY= 0.0017 ZZZ= -0.0134 XYY= -0.0041 XXY= 0.0028 XXZ= -0.0034 XZZ= -0.0019 YZZ= -0.0005 YYZ= -0.0103 XYZ= 0.0024 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2480.4830 YYYY= -1468.6613 ZZZZ= -275.0349 XXXY= 141.0202 XXXZ= -0.0088 YYYX= 174.2187 YYYZ= 0.0030 ZZZX= -0.0004 ZZZY= -0.0009 XXYY= -647.7777 XXZZ= -438.0072 YYZZ= -282.2211 XXYZ= -0.0021 YYXZ= -0.0018 ZZXY= 42.2476 N-N= 9.979094952827D+02 E-N=-7.580194324136D+03 KE= 2.337832887732D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 708 LenP2D= 4510. 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 -0.723329650 -0.723543927 -0.006875493 2 13 0.723374090 0.723525066 0.007101366 3 17 -0.011906301 -0.011921922 -0.021170517 4 35 0.006662866 0.006680122 -0.012228002 5 17 0.799087926 -0.799209282 0.000027438 6 17 -0.799136855 0.799215089 -0.000244910 7 35 -0.006667278 -0.006663876 0.012228286 8 17 0.011915203 0.011918730 0.021161832 ------------------------------------------------------------------- Cartesian Forces: Max 0.799215089 RMS 0.440178008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.752081593 RMS 0.258963310 Search for a local minimum. Step number 1 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.08882 0.08882 0.10119 0.15436 0.17088 Eigenvalues --- 0.17088 0.18384 0.18385 0.18385 0.18386 Eigenvalues --- 0.19050 0.19422 0.19938 0.25000 2.21012 Eigenvalues --- 2.34775 2.84057 2.84151 RFO step: Lambda=-6.65256102D-01 EMin= 8.88201642D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.662 Iteration 1 RMS(Cart)= 0.04066181 RMS(Int)= 0.00078015 Iteration 2 RMS(Cart)= 0.00111229 RMS(Int)= 0.00005123 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00005123 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.51645 -0.01544 0.00000 -0.01355 -0.01355 4.50289 R2 2.91631 0.75192 0.00000 0.14199 0.14199 3.05830 R3 2.91620 0.75208 0.00000 0.14197 0.14197 3.05817 R4 4.23299 -0.02700 0.00000 -0.02138 -0.02138 4.21161 R5 4.23299 -0.02700 0.00000 -0.02138 -0.02138 4.21161 R6 2.91621 0.75208 0.00000 0.14197 0.14197 3.05818 R7 2.91628 0.75196 0.00000 0.14198 0.14198 3.05826 R8 4.51645 -0.01544 0.00000 -0.01355 -0.01355 4.50289 A1 1.99085 -0.01369 0.00000 -0.00962 -0.00966 1.98119 A2 1.99129 -0.01370 0.00000 -0.00964 -0.00967 1.98162 A3 1.91133 0.00379 0.00000 0.00174 0.00159 1.91292 A4 1.57082 0.05836 0.00000 0.04261 0.04262 1.61345 A5 1.99117 -0.01478 0.00000 -0.01051 -0.01053 1.98064 A6 1.99112 -0.01479 0.00000 -0.01051 -0.01053 1.98059 A7 1.99130 -0.01479 0.00000 -0.01052 -0.01054 1.98076 A8 1.99107 -0.01479 0.00000 -0.01052 -0.01053 1.98054 A9 1.91148 0.00378 0.00000 0.00173 0.00158 1.91306 A10 1.57083 0.05834 0.00000 0.04261 0.04262 1.61346 A11 1.99091 -0.01367 0.00000 -0.00962 -0.00965 1.98126 A12 1.99094 -0.01367 0.00000 -0.00962 -0.00965 1.98129 A13 1.57076 -0.05834 0.00000 -0.04261 -0.04262 1.52813 A14 1.57077 -0.05836 0.00000 -0.04261 -0.04262 1.52815 D1 -2.03413 -0.01078 0.00000 -0.00836 -0.00830 -2.04243 D2 0.00017 -0.00001 0.00000 -0.00001 -0.00001 0.00017 D3 2.03436 0.00932 0.00000 0.00718 0.00711 2.04147 D4 2.03373 0.01082 0.00000 0.00839 0.00833 2.04206 D5 -0.00017 0.00001 0.00000 0.00001 0.00001 -0.00017 D6 -2.03440 -0.00932 0.00000 -0.00718 -0.00711 -2.04151 D7 2.03399 0.00934 0.00000 0.00720 0.00712 2.04112 D8 -0.00017 0.00001 0.00000 0.00001 0.00001 -0.00017 D9 -2.03410 -0.01079 0.00000 -0.00837 -0.00831 -2.04242 D10 -2.03420 -0.00932 0.00000 -0.00718 -0.00711 -2.04130 D11 0.00017 -0.00001 0.00000 -0.00001 -0.00001 0.00017 D12 2.03408 0.01079 0.00000 0.00838 0.00831 2.04239 Item Value Threshold Converged? Maximum Force 0.752082 0.000450 NO RMS Force 0.258963 0.000300 NO Maximum Displacement 0.103245 0.001800 NO RMS Displacement 0.040518 0.001200 NO Predicted change in Energy=-3.247206D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.149491 -1.918575 0.614738 2 13 0 -1.566036 -0.335104 0.613774 3 17 0 -0.658387 0.573346 2.435294 4 35 0 -4.120511 -2.890216 2.561761 5 17 0 -1.531475 -1.953054 0.614262 6 17 0 -3.184032 -0.300628 0.613977 7 35 0 -0.594482 0.636100 -1.333204 8 17 0 -4.057650 -2.826977 -1.206555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.239355 0.000000 3 Cl 3.966068 2.228687 0.000000 4 Br 2.382827 4.104704 4.898831 0.000000 5 Cl 1.618384 1.618319 3.234368 3.372555 0.000000 6 Cl 1.618316 1.618364 3.234178 3.372954 2.336976 7 Br 4.104743 2.382829 3.769562 6.327601 3.372581 8 Cl 2.228688 3.966253 6.031604 3.769370 3.234297 6 7 8 6 Cl 0.000000 7 Br 3.372646 0.000000 8 Cl 3.234189 4.899232 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 1.001426 -0.500782 0.000209 2 13 0 -1.001464 0.500789 0.000005 3 17 0 -1.334396 2.704467 0.000327 4 35 0 3.101350 0.625356 -0.000227 5 17 0 0.000003 -0.000087 -1.168389 6 17 0 -0.000172 -0.000144 1.168587 7 35 0 -3.101428 -0.625277 -0.000244 8 17 0 1.334754 -2.704403 0.000282 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7414319 0.2818650 0.2213054 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 974.6329369351 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= 708 LenP2D= 4494. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 1.15D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\cn816\2NDYEARHUNTLAB\CN_TRANSBR_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.000001 0.000000 -0.004416 Ang= -0.51 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) = -2351.54937836 A.U. after 13 cycles NFock= 13 Conv=0.75D-08 -V/T= 2.0067 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 708 LenP2D= 4494. 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 -0.534960516 -0.535149269 -0.006194131 2 13 0.534998375 0.535130214 0.006352293 3 17 -0.011229464 -0.011243896 -0.019546094 4 35 0.006416867 0.006432855 -0.011280673 5 17 0.582835616 -0.582931534 0.000021917 6 17 -0.582877697 0.582938543 -0.000173038 7 35 -0.006421289 -0.006418190 0.011281464 8 17 0.011238107 0.011241277 0.019538262 ------------------------------------------------------------------- Cartesian Forces: Max 0.582938543 RMS 0.323135203 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.550780802 RMS 0.189303214 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= -3.77D-01 DEPred=-3.25D-01 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 3.01D-01 DXNew= 5.0454D-01 9.0241D-01 Trust test= 1.16D+00 RLast= 3.01D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.05895557 RMS(Int)= 0.02801578 Iteration 2 RMS(Cart)= 0.02590852 RMS(Int)= 0.00030644 Iteration 3 RMS(Cart)= 0.00007747 RMS(Int)= 0.00030257 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00030257 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.50289 -0.01447 -0.02711 0.00000 -0.02711 4.47578 R2 3.05830 0.55065 0.28398 0.00000 0.28398 3.34228 R3 3.05817 0.55078 0.28395 0.00000 0.28395 3.34212 R4 4.21161 -0.02512 -0.04275 0.00000 -0.04275 4.16886 R5 4.21161 -0.02512 -0.04276 0.00000 -0.04276 4.16885 R6 3.05818 0.55078 0.28395 0.00000 0.28395 3.34213 R7 3.05826 0.55068 0.28397 0.00000 0.28397 3.34223 R8 4.50289 -0.01446 -0.02710 0.00000 -0.02710 4.47579 A1 1.98119 -0.00678 -0.01932 0.00000 -0.01953 1.96166 A2 1.98162 -0.00680 -0.01935 0.00000 -0.01956 1.96205 A3 1.91292 0.00338 0.00318 0.00000 0.00230 1.91522 A4 1.61345 0.02735 0.08525 0.00000 0.08532 1.69877 A5 1.98064 -0.00771 -0.02105 0.00000 -0.02113 1.95951 A6 1.98059 -0.00771 -0.02105 0.00000 -0.02114 1.95945 A7 1.98076 -0.00771 -0.02107 0.00000 -0.02115 1.95961 A8 1.98054 -0.00771 -0.02106 0.00000 -0.02114 1.95940 A9 1.91306 0.00337 0.00316 0.00000 0.00228 1.91534 A10 1.61346 0.02734 0.08525 0.00000 0.08533 1.69878 A11 1.98126 -0.00677 -0.01930 0.00000 -0.01952 1.96174 A12 1.98129 -0.00677 -0.01930 0.00000 -0.01952 1.96177 A13 1.52813 -0.02734 -0.08525 0.00000 -0.08533 1.44281 A14 1.52815 -0.02735 -0.08525 0.00000 -0.08533 1.44282 D1 -2.04243 -0.00449 -0.01660 0.00000 -0.01624 -2.05867 D2 0.00017 -0.00001 -0.00001 0.00000 -0.00001 0.00015 D3 2.04147 0.00319 0.01421 0.00000 0.01377 2.05523 D4 2.04206 0.00452 0.01666 0.00000 0.01630 2.05836 D5 -0.00017 0.00001 0.00001 0.00000 0.00001 -0.00015 D6 -2.04151 -0.00319 -0.01421 0.00000 -0.01377 -2.05528 D7 2.04112 0.00320 0.01424 0.00000 0.01379 2.05491 D8 -0.00017 0.00001 0.00001 0.00000 0.00001 -0.00015 D9 -2.04242 -0.00451 -0.01662 0.00000 -0.01627 -2.05868 D10 -2.04130 -0.00319 -0.01421 0.00000 -0.01377 -2.05507 D11 0.00017 -0.00001 -0.00001 0.00000 -0.00001 0.00015 D12 2.04239 0.00451 0.01663 0.00000 0.01627 2.05866 Item Value Threshold Converged? Maximum Force 0.550781 0.000450 NO RMS Force 0.189303 0.000300 NO Maximum Displacement 0.213192 0.001800 NO RMS Displacement 0.080369 0.001200 NO Predicted change in Energy=-3.981469D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.183699 -1.952802 0.615703 2 13 0 -1.531827 -0.300892 0.612799 3 17 0 -0.635607 0.596095 2.418043 4 35 0 -4.148136 -2.917792 2.551770 5 17 0 -1.418658 -2.065846 0.614274 6 17 0 -3.296844 -0.187853 0.613959 7 35 0 -0.566874 0.663751 -1.323192 8 17 0 -4.080418 -2.849768 -1.189309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.336128 0.000000 3 Cl 4.029649 2.206060 0.000000 4 Br 2.368481 4.177661 4.970226 0.000000 5 Cl 1.768657 1.768579 3.309483 3.453948 0.000000 6 Cl 1.768573 1.768633 3.309301 3.454328 2.656019 7 Br 4.177731 2.368488 3.742478 6.377165 3.453985 8 Cl 2.206065 4.029849 6.062481 3.742311 3.309443 6 7 8 6 Cl 0.000000 7 Br 3.454058 0.000000 8 Cl 3.309314 4.970687 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 1.054285 -0.502830 0.000189 2 13 0 -1.054311 0.502815 -0.000001 3 17 0 -1.418984 2.678525 0.000306 4 35 0 3.120585 0.654800 -0.000200 5 17 0 0.000004 -0.000085 -1.327925 6 17 0 -0.000158 -0.000167 1.328094 7 35 0 -3.120685 -0.654695 -0.000222 8 17 0 1.419363 -2.678477 0.000250 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7161097 0.2714268 0.2177440 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 934.1973786797 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= 708 LenP2D= 4430. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 1.34D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\cn816\2NDYEARHUNTLAB\CN_TRANSBR_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 -0.000002 0.000000 -0.007202 Ang= -0.83 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) = -2352.01559540 A.U. after 14 cycles NFock= 14 Conv=0.53D-08 -V/T= 2.0080 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 708 LenP2D= 4430. 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 -0.294593766 -0.294729374 -0.005012340 2 13 0.294619791 0.294712227 0.005085845 3 17 -0.010188721 -0.010200976 -0.016164577 4 35 0.006251724 0.006265547 -0.009413278 5 17 0.296415155 -0.296472813 0.000012770 6 17 -0.296444776 0.296479959 -0.000081775 7 35 -0.006256323 -0.006253766 0.009414967 8 17 0.010196917 0.010199196 0.016158387 ------------------------------------------------------------------- Cartesian Forces: Max 0.296479959 RMS 0.170803012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.287367820 RMS 0.098872111 Search for a local minimum. Step number 3 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Linear search step of 1.200 exceeds DXMaxT= 0.505 scaled by 0.841 Quartic linear search produced a step of 1.68151. Iteration 1 RMS(Cart)= 0.08255128 RMS(Int)= 0.09284161 Iteration 2 RMS(Cart)= 0.06192201 RMS(Int)= 0.02418361 Iteration 3 RMS(Cart)= 0.02233392 RMS(Int)= 0.00088244 Iteration 4 RMS(Cart)= 0.00000625 RMS(Int)= 0.00088244 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00088244 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.47578 -0.01280 -0.04559 0.00000 -0.04559 4.43020 R2 3.34228 0.28728 0.47751 0.00000 0.47751 3.81979 R3 3.34212 0.28737 0.47746 0.00000 0.47746 3.81957 R4 4.16886 -0.02151 -0.07189 0.00000 -0.07189 4.09697 R5 4.16885 -0.02151 -0.07190 0.00000 -0.07190 4.09695 R6 3.34213 0.28736 0.47746 0.00000 0.47746 3.81959 R7 3.34223 0.28730 0.47750 0.00000 0.47750 3.81973 R8 4.47579 -0.01280 -0.04557 0.00000 -0.04557 4.43022 A1 1.96166 0.00222 -0.03284 0.00000 -0.03352 1.92814 A2 1.96205 0.00219 -0.03290 0.00000 -0.03358 1.92848 A3 1.91522 0.00411 0.00387 0.00000 0.00127 1.91649 A4 1.69877 -0.01310 0.14347 0.00000 0.14362 1.84239 A5 1.95951 0.00151 -0.03553 0.00000 -0.03581 1.92370 A6 1.95945 0.00151 -0.03554 0.00000 -0.03582 1.92364 A7 1.95961 0.00150 -0.03557 0.00000 -0.03585 1.92376 A8 1.95940 0.00152 -0.03555 0.00000 -0.03582 1.92358 A9 1.91534 0.00410 0.00384 0.00000 0.00124 1.91659 A10 1.69878 -0.01311 0.14348 0.00000 0.14362 1.84240 A11 1.96174 0.00222 -0.03282 0.00000 -0.03350 1.92824 A12 1.96177 0.00222 -0.03282 0.00000 -0.03351 1.92826 A13 1.44281 0.01311 -0.14348 0.00000 -0.14362 1.29919 A14 1.44282 0.01310 -0.14348 0.00000 -0.14362 1.29920 D1 -2.05867 0.00369 -0.02731 0.00000 -0.02628 -2.08494 D2 0.00015 -0.00001 -0.00002 0.00000 -0.00003 0.00013 D3 2.05523 -0.00469 0.02315 0.00000 0.02187 2.07711 D4 2.05836 -0.00367 0.02740 0.00000 0.02636 2.08472 D5 -0.00015 0.00001 0.00002 0.00000 0.00003 -0.00013 D6 -2.05528 0.00469 -0.02315 0.00000 -0.02187 -2.07715 D7 2.05491 -0.00468 0.02319 0.00000 0.02192 2.07682 D8 -0.00015 0.00001 0.00002 0.00000 0.00003 -0.00013 D9 -2.05868 0.00368 -0.02735 0.00000 -0.02632 -2.08500 D10 -2.05507 0.00469 -0.02315 0.00000 -0.02188 -2.07695 D11 0.00015 -0.00001 -0.00002 0.00000 -0.00003 0.00013 D12 2.05866 -0.00368 0.02736 0.00000 0.02632 2.08499 Item Value Threshold Converged? Maximum Force 0.287368 0.000450 NO RMS Force 0.098872 0.000300 NO Maximum Displacement 0.376336 0.001800 NO RMS Displacement 0.134533 0.001200 NO Predicted change in Energy=-9.773313D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.222255 -1.991389 0.617280 2 13 0 -1.493269 -0.262331 0.611206 3 17 0 -0.614716 0.616932 2.387528 4 35 0 -4.177600 -2.947171 2.532955 5 17 0 -1.219510 -2.264944 0.614302 6 17 0 -3.495984 0.011220 0.613937 7 35 0 -0.537445 0.693245 -1.304350 8 17 0 -4.101284 -2.870668 -1.158812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.445214 0.000000 3 Cl 4.091011 2.168012 0.000000 4 Br 2.344358 4.255246 5.041638 0.000000 5 Cl 2.021343 2.021241 3.437341 3.591234 0.000000 6 Cl 2.021232 2.021313 3.437182 3.591560 3.219201 7 Br 4.255364 2.344372 3.693475 6.420924 3.591284 8 Cl 2.168024 4.091226 6.074211 3.693349 3.437362 6 7 8 6 Cl 0.000000 7 Br 3.591369 0.000000 8 Cl 3.437194 5.042183 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 1.114514 -0.502634 0.000153 2 13 0 -1.114522 0.502585 -0.000008 3 17 0 -1.512064 2.633838 0.000278 4 35 0 3.136893 0.683116 -0.000155 5 17 0 0.000000 -0.000068 -1.609541 6 17 0 -0.000125 -0.000199 1.609661 7 35 0 -3.137026 -0.682977 -0.000185 8 17 0 1.512470 -2.633821 0.000191 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6712313 0.2575732 0.2148171 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 880.6863242841 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 706 LenP2D= 4391. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 1.60D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\cn816\2NDYEARHUNTLAB\CN_TRANSBR_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 -0.000004 -0.000001 -0.007904 Ang= -0.91 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) = -2352.31760674 A.U. after 13 cycles NFock= 13 Conv=0.87D-08 -V/T= 2.0092 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 706 LenP2D= 4391. 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 -0.116970642 -0.117036196 -0.002663530 2 13 0.116982910 0.117025025 0.002677759 3 17 -0.008859110 -0.008867821 -0.009829707 4 35 0.006467304 0.006477746 -0.006113040 5 17 0.067807551 -0.067831218 0.000002083 6 17 -0.067822489 0.067835896 -0.000015906 7 35 -0.006472131 -0.006470560 0.006115968 8 17 0.008866606 0.008867128 0.009826374 ------------------------------------------------------------------- Cartesian Forces: Max 0.117036196 RMS 0.055499296 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.081691912 RMS 0.033234454 Search for a local minimum. Step number 4 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 ITU= 0 0 1 0 Use linear search instead of GDIIS. Linear search step of 2.019 exceeds DXMaxT= 0.505 scaled by 0.500 Quartic linear search produced a step of 0.99981. Iteration 1 RMS(Cart)= 0.09427380 RMS(Int)= 0.09283813 Iteration 2 RMS(Cart)= 0.05906713 RMS(Int)= 0.02419020 Iteration 3 RMS(Cart)= 0.02144332 RMS(Int)= 0.00106876 Iteration 4 RMS(Cart)= 0.00000549 RMS(Int)= 0.00106875 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00106875 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.43020 -0.01027 -0.04558 0.00000 -0.04558 4.38462 R2 3.81979 0.08165 0.47742 0.00000 0.47742 4.29720 R3 3.81957 0.08169 0.47736 0.00000 0.47736 4.29694 R4 4.09697 -0.01524 -0.07187 0.00000 -0.07187 4.02510 R5 4.09695 -0.01524 -0.07189 0.00000 -0.07189 4.02506 R6 3.81959 0.08169 0.47737 0.00000 0.47737 4.29696 R7 3.81973 0.08167 0.47740 0.00000 0.47740 4.29713 R8 4.43022 -0.01028 -0.04556 0.00000 -0.04556 4.38466 A1 1.92814 0.00941 -0.03351 0.00000 -0.03442 1.89372 A2 1.92848 0.00938 -0.03357 0.00000 -0.03449 1.89398 A3 1.91649 0.00792 0.00127 0.00000 -0.00188 1.91461 A4 1.84239 -0.04591 0.14359 0.00000 0.14364 1.98603 A5 1.92370 0.00884 -0.03580 0.00000 -0.03620 1.88750 A6 1.92364 0.00884 -0.03581 0.00000 -0.03621 1.88743 A7 1.92376 0.00883 -0.03584 0.00000 -0.03624 1.88753 A8 1.92358 0.00885 -0.03581 0.00000 -0.03621 1.88737 A9 1.91659 0.00792 0.00124 0.00000 -0.00191 1.91468 A10 1.84240 -0.04592 0.14359 0.00000 0.14364 1.98604 A11 1.92824 0.00940 -0.03349 0.00000 -0.03442 1.89382 A12 1.92826 0.00940 -0.03350 0.00000 -0.03442 1.89384 A13 1.29919 0.04591 -0.14359 0.00000 -0.14364 1.15555 A14 1.29920 0.04591 -0.14359 0.00000 -0.14364 1.15556 D1 -2.08494 0.01073 -0.02627 0.00000 -0.02505 -2.10999 D2 0.00013 0.00000 -0.00003 0.00000 -0.00003 0.00010 D3 2.07711 -0.01131 0.02187 0.00000 0.02038 2.09748 D4 2.08472 -0.01072 0.02636 0.00000 0.02512 2.10984 D5 -0.00013 0.00000 0.00003 0.00000 0.00003 -0.00010 D6 -2.07715 0.01131 -0.02187 0.00000 -0.02037 -2.09752 D7 2.07682 -0.01131 0.02191 0.00000 0.02041 2.09724 D8 -0.00013 0.00000 0.00003 0.00000 0.00003 -0.00010 D9 -2.08500 0.01072 -0.02631 0.00000 -0.02509 -2.11009 D10 -2.07695 0.01131 -0.02187 0.00000 -0.02038 -2.09732 D11 0.00013 0.00000 -0.00003 0.00000 -0.00003 0.00010 D12 2.08499 -0.01072 0.02632 0.00000 0.02509 2.11008 Item Value Threshold Converged? Maximum Force 0.081692 0.000450 NO RMS Force 0.033234 0.000300 NO Maximum Displacement 0.394529 0.001800 NO RMS Displacement 0.136815 0.001200 NO Predicted change in Energy=-7.985427D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.235906 -2.005065 0.618632 2 13 0 -1.479616 -0.248679 0.609837 3 17 0 -0.616970 0.614620 2.355500 4 35 0 -4.184548 -2.954029 2.511529 5 17 0 -1.010734 -2.473661 0.614339 6 17 0 -3.704752 0.219911 0.613924 7 35 0 -0.530538 0.700207 -1.282906 8 17 0 -4.098999 -2.868411 -1.126809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.483852 0.000000 3 Cl 4.091245 2.129972 0.000000 4 Br 2.320240 4.272237 5.048486 0.000000 5 Cl 2.273981 2.273855 3.567095 3.728696 0.000000 6 Cl 2.273842 2.273945 3.566971 3.728942 3.809602 7 Br 4.272395 2.320261 3.640439 6.411160 3.728749 8 Cl 2.129991 4.091467 6.031791 3.640351 3.567185 6 7 8 6 Cl 0.000000 7 Br 3.728845 0.000000 8 Cl 3.566975 5.049090 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 1.137352 -0.498858 0.000112 2 13 0 -1.137344 0.498779 -0.000010 3 17 0 -1.546460 2.589092 0.000268 4 35 0 3.130672 0.688657 -0.000111 5 17 0 -0.000014 -0.000025 -1.904764 6 17 0 -0.000080 -0.000234 1.904837 7 35 0 -3.130832 -0.688493 -0.000150 8 17 0 1.546878 -2.589109 0.000118 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6238274 0.2479017 0.2158588 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 840.8887372800 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 706 LenP2D= 4317. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 1.78D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\cn816\2NDYEARHUNTLAB\CN_TRANSBR_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.000006 -0.000002 -0.003407 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) = -2352.35780707 A.U. after 13 cycles NFock= 13 Conv=0.34D-08 -V/T= 2.0096 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 706 LenP2D= 4317. 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 -0.060696619 -0.060719904 0.000554495 2 13 0.060701233 0.060714553 -0.000557035 3 17 -0.007305266 -0.007310195 -0.002285745 4 35 0.006662872 0.006669865 -0.002252734 5 17 -0.014662681 0.014651585 -0.000004298 6 17 0.014655975 -0.014649593 0.000002990 7 35 -0.006667428 -0.006666885 0.002256645 8 17 0.007311914 0.007310575 0.002285682 ------------------------------------------------------------------- Cartesian Forces: Max 0.060719904 RMS 0.025830929 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.061095860 RMS 0.023524616 Search for a local minimum. Step number 5 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08882 0.08888 0.10119 0.13151 0.14440 Eigenvalues --- 0.16584 0.17088 0.17281 0.18525 0.18828 Eigenvalues --- 0.21412 0.21412 0.21452 0.21452 0.27566 Eigenvalues --- 2.17980 2.72698 2.84104 RFO step: Lambda=-6.10171677D-02 EMin= 8.88201641D-02 Quartic linear search produced a step of -0.23365. Iteration 1 RMS(Cart)= 0.12866254 RMS(Int)= 0.01015610 Iteration 2 RMS(Cart)= 0.01265484 RMS(Int)= 0.00177595 Iteration 3 RMS(Cart)= 0.00009551 RMS(Int)= 0.00177479 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00177479 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.38462 -0.00729 0.01065 -0.05175 -0.04110 4.34352 R2 4.29720 0.00936 -0.11155 0.05106 -0.06048 4.23672 R3 4.29694 0.00937 -0.11153 0.05106 -0.06047 4.23647 R4 4.02510 -0.00780 0.01679 -0.04186 -0.02506 4.00004 R5 4.02506 -0.00779 0.01680 -0.04184 -0.02505 4.00002 R6 4.29696 0.00937 -0.11154 0.05106 -0.06047 4.23649 R7 4.29713 0.00937 -0.11154 0.05106 -0.06048 4.23665 R8 4.38466 -0.00729 0.01065 -0.05177 -0.04113 4.34353 A1 1.89372 0.01278 0.00804 0.03374 0.03887 1.93258 A2 1.89398 0.01277 0.00806 0.03368 0.03882 1.93280 A3 1.91461 0.01286 0.00044 0.06322 0.05997 1.97459 A4 1.98603 -0.06109 -0.03356 -0.18698 -0.22186 1.76417 A5 1.88750 0.01221 0.00846 0.03153 0.03687 1.92438 A6 1.88743 0.01222 0.00846 0.03155 0.03690 1.92433 A7 1.88753 0.01221 0.00847 0.03152 0.03688 1.92441 A8 1.88737 0.01222 0.00846 0.03155 0.03690 1.92428 A9 1.91468 0.01286 0.00045 0.06320 0.05996 1.97464 A10 1.98604 -0.06110 -0.03356 -0.18699 -0.22186 1.76418 A11 1.89382 0.01278 0.00804 0.03373 0.03885 1.93267 A12 1.89384 0.01277 0.00804 0.03371 0.03884 1.93267 A13 1.15555 0.06109 0.03356 0.18698 0.22186 1.37741 A14 1.15556 0.06109 0.03356 0.18699 0.22186 1.37743 D1 -2.10999 0.01456 0.00585 0.05527 0.06134 -2.04865 D2 0.00010 0.00000 0.00001 -0.00001 0.00000 0.00010 D3 2.09748 -0.01483 -0.00476 -0.05684 -0.06169 2.03579 D4 2.10984 -0.01456 -0.00587 -0.05526 -0.06135 2.04849 D5 -0.00010 0.00000 -0.00001 0.00001 0.00000 -0.00010 D6 -2.09752 0.01483 0.00476 0.05685 0.06170 -2.03583 D7 2.09724 -0.01482 -0.00477 -0.05683 -0.06169 2.03555 D8 -0.00010 0.00000 -0.00001 0.00001 0.00000 -0.00010 D9 -2.11009 0.01456 0.00586 0.05526 0.06135 -2.04874 D10 -2.09732 0.01482 0.00476 0.05683 0.06168 -2.03565 D11 0.00010 0.00000 0.00001 -0.00001 0.00000 0.00010 D12 2.11008 -0.01456 -0.00586 -0.05526 -0.06134 2.04874 Item Value Threshold Converged? Maximum Force 0.061096 0.000450 NO RMS Force 0.023525 0.000300 NO Maximum Displacement 0.244413 0.001800 NO RMS Displacement 0.139544 0.001200 NO Predicted change in Energy=-3.736466D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.365218 -2.134403 0.620038 2 13 0 -1.350303 -0.119347 0.608442 3 17 0 -0.530213 0.701356 2.378865 4 35 0 -4.264899 -3.034338 2.534132 5 17 0 -1.133709 -2.350705 0.614315 6 17 0 -3.581779 0.096946 0.613951 7 35 0 -0.450248 0.780541 -1.305504 8 17 0 -4.185693 -2.955158 -1.150194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.849643 0.000000 3 Cl 4.378613 2.116719 0.000000 4 Br 2.298492 4.549761 5.284638 0.000000 5 Cl 2.241975 2.241853 3.576719 3.735960 0.000000 6 Cl 2.241842 2.241941 3.576631 3.736133 3.461798 7 Br 4.549908 2.298497 3.686087 6.621758 3.735978 8 Cl 2.116728 4.378819 6.259942 3.686028 3.576794 6 7 8 6 Cl 0.000000 7 Br 3.736054 0.000000 8 Cl 3.576626 5.285179 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 1.321841 -0.531890 0.000103 2 13 0 -1.321828 0.531821 -0.000019 3 17 0 -1.728872 2.609034 0.000212 4 35 0 3.222151 0.761126 -0.000098 5 17 0 -0.000026 -0.000058 -1.730871 6 17 0 -0.000057 -0.000202 1.730926 7 35 0 -3.222296 -0.760970 -0.000115 8 17 0 1.729244 -2.609042 0.000108 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6385425 0.2347853 0.2001577 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 836.0024053554 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4273. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 3.25D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\cn816\2NDYEARHUNTLAB\CN_TRANSBR_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999921 0.000005 -0.000001 -0.012570 Ang= 1.44 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) = -2352.40165491 A.U. after 11 cycles NFock= 11 Conv=0.79D-08 -V/T= 2.0096 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4273. 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 -0.030576202 -0.030599470 -0.000444557 2 13 0.030581337 0.030594136 0.000444370 3 17 -0.004641935 -0.004645315 -0.001608028 4 35 0.003779948 0.003784688 -0.000731150 5 17 -0.002163802 0.002150974 -0.000001679 6 17 0.002156426 -0.002148877 0.000000941 7 35 -0.003781920 -0.003781694 0.000732329 8 17 0.004646148 0.004645557 0.001607774 ------------------------------------------------------------------- Cartesian Forces: Max 0.030599470 RMS 0.012765798 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023765792 RMS 0.009866672 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= -4.38D-02 DEPred=-3.74D-02 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 5.15D-01 DXNew= 8.4853D-01 1.5446D+00 Trust test= 1.17D+00 RLast= 5.15D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08882 0.08911 0.10119 0.12610 0.14475 Eigenvalues --- 0.16392 0.17088 0.17786 0.18362 0.19496 Eigenvalues --- 0.19773 0.19773 0.19818 0.19818 0.25439 Eigenvalues --- 2.37793 2.65914 2.84104 RFO step: Lambda=-2.72663654D-03 EMin= 8.88201642D-02 Quartic linear search produced a step of 1.03026. Iteration 1 RMS(Cart)= 0.11340384 RMS(Int)= 0.01222100 Iteration 2 RMS(Cart)= 0.01523667 RMS(Int)= 0.00466723 Iteration 3 RMS(Cart)= 0.00012117 RMS(Int)= 0.00466615 Iteration 4 RMS(Cart)= 0.00000029 RMS(Int)= 0.00466615 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34352 -0.00357 -0.04234 -0.02633 -0.06867 4.27485 R2 4.23672 0.00877 -0.06231 0.03230 -0.03001 4.20670 R3 4.23647 0.00879 -0.06230 0.03230 -0.03000 4.20647 R4 4.00004 -0.00495 -0.02582 -0.02292 -0.04874 3.95130 R5 4.00002 -0.00495 -0.02580 -0.02291 -0.04871 3.95131 R6 4.23649 0.00879 -0.06230 0.03230 -0.03000 4.20649 R7 4.23665 0.00878 -0.06231 0.03230 -0.03001 4.20665 R8 4.34353 -0.00357 -0.04237 -0.02632 -0.06869 4.27484 A1 1.93258 0.00328 0.04004 -0.01397 0.01825 1.95084 A2 1.93280 0.00327 0.03999 -0.01401 0.01817 1.95097 A3 1.97459 0.00820 0.06179 0.04814 0.10134 2.07593 A4 1.76417 -0.02376 -0.22857 0.00556 -0.22658 1.53759 A5 1.92438 0.00288 0.03799 -0.01581 0.01379 1.93817 A6 1.92433 0.00288 0.03802 -0.01579 0.01382 1.93816 A7 1.92441 0.00288 0.03799 -0.01580 0.01379 1.93820 A8 1.92428 0.00288 0.03802 -0.01578 0.01384 1.93811 A9 1.97464 0.00819 0.06177 0.04812 0.10131 2.07595 A10 1.76418 -0.02377 -0.22858 0.00556 -0.22658 1.53760 A11 1.93267 0.00328 0.04003 -0.01398 0.01823 1.95090 A12 1.93267 0.00327 0.04001 -0.01399 0.01821 1.95089 A13 1.37741 0.02377 0.22857 -0.00556 0.22658 1.60399 A14 1.37743 0.02376 0.22858 -0.00556 0.22658 1.60401 D1 -2.04865 0.00742 0.06320 0.01896 0.08107 -1.96758 D2 0.00010 0.00000 0.00000 0.00000 0.00000 0.00009 D3 2.03579 -0.00770 -0.06356 -0.02155 -0.08346 1.95233 D4 2.04849 -0.00742 -0.06321 -0.01893 -0.08103 1.96746 D5 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00009 D6 -2.03583 0.00770 0.06356 0.02156 0.08348 -1.95234 D7 2.03555 -0.00770 -0.06355 -0.02154 -0.08345 1.95210 D8 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00009 D9 -2.04874 0.00742 0.06320 0.01894 0.08105 -1.96769 D10 -2.03565 0.00770 0.06354 0.02155 0.08346 -1.95219 D11 0.00010 0.00000 0.00000 0.00000 0.00000 0.00009 D12 2.04874 -0.00742 -0.06320 -0.01894 -0.08103 1.96771 Item Value Threshold Converged? Maximum Force 0.023766 0.000450 NO RMS Force 0.009867 0.000300 NO Maximum Displacement 0.244824 0.001800 NO RMS Displacement 0.125276 0.001200 NO Predicted change in Energy=-5.832643D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.489035 -2.258256 0.621851 2 13 0 -1.226489 0.004489 0.606640 3 17 0 -0.481952 0.749558 2.412899 4 35 0 -4.308073 -3.077416 2.564915 5 17 0 -1.263265 -2.221171 0.614292 6 17 0 -3.452229 -0.032607 0.613989 7 35 0 -0.407171 0.823689 -1.336280 8 17 0 -4.233849 -3.003393 -1.184260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.199901 0.000000 3 Cl 4.614905 2.090942 0.000000 4 Br 2.262155 4.777985 5.413691 0.000000 5 Cl 2.226092 2.225977 3.559589 3.716039 0.000000 6 Cl 2.225967 2.226061 3.559551 3.716106 3.095379 7 Br 4.778132 2.262146 3.750658 6.756846 3.716019 8 Cl 2.090936 4.615073 6.411001 3.750640 3.559639 6 7 8 6 Cl 0.000000 7 Br 3.716068 0.000000 8 Cl 3.559523 5.414160 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 1.491954 -0.577920 0.000077 2 13 0 -1.491927 0.577857 -0.000029 3 17 0 -1.811905 2.644171 0.000132 4 35 0 3.280557 0.807086 -0.000062 5 17 0 -0.000037 -0.000084 -1.547680 6 17 0 -0.000025 -0.000170 1.547699 7 35 0 -3.280687 -0.806932 -0.000060 8 17 0 1.812213 -2.644185 0.000063 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6509189 0.2279653 0.1901157 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 836.9496559668 Hartrees. Warning! Br atom 4 may be hypervalent but has no d functions. Warning! Br atom 7 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4258. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.28D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\cn816\2NDYEARHUNTLAB\CN_TRANSBR_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 0.000004 -0.000001 -0.005629 Ang= 0.65 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) = -2352.41187001 A.U. after 11 cycles NFock= 11 Conv=0.32D-08 -V/T= 2.0095 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 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 -0.009651389 -0.009670549 -0.001748431 2 13 0.009656854 0.009667103 0.001752687 3 17 0.000178263 0.000177687 0.002252659 4 35 -0.001061753 -0.001059885 0.004100911 5 17 0.017523535 -0.017535412 0.000001373 6 17 -0.017530205 0.017537426 -0.000002388 7 35 0.001062501 0.001062425 -0.004102531 8 17 -0.000177806 -0.000178793 -0.002254281 ------------------------------------------------------------------- Cartesian Forces: Max 0.017537426 RMS 0.008310083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014166441 RMS 0.005576671 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= -1.02D-02 DEPred=-5.83D-03 R= 1.75D+00 TightC=F SS= 1.41D+00 RLast= 5.48D-01 DXNew= 1.4270D+00 1.6429D+00 Trust test= 1.75D+00 RLast= 5.48D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08882 0.08988 0.10119 0.11533 0.15468 Eigenvalues --- 0.16182 0.17088 0.17867 0.17867 0.17914 Eigenvalues --- 0.17914 0.17976 0.20130 0.20414 0.24551 Eigenvalues --- 2.53153 2.56181 2.84104 RFO step: Lambda=-4.46511137D-03 EMin= 8.88201642D-02 Quartic linear search produced a step of -0.22453. Iteration 1 RMS(Cart)= 0.03129007 RMS(Int)= 0.00078234 Iteration 2 RMS(Cart)= 0.00084771 RMS(Int)= 0.00064160 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00064160 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.27485 0.00429 0.01542 0.01794 0.03336 4.30822 R2 4.20670 0.01415 0.00674 0.07752 0.08426 4.29097 R3 4.20647 0.01417 0.00674 0.07752 0.08426 4.29072 R4 3.95130 0.00207 0.01094 -0.00641 0.00453 3.95583 R5 3.95131 0.00207 0.01094 -0.00641 0.00452 3.95583 R6 4.20649 0.01416 0.00674 0.07752 0.08426 4.29074 R7 4.20665 0.01416 0.00674 0.07752 0.08426 4.29091 R8 4.27484 0.00430 0.01542 0.01796 0.03338 4.30822 A1 1.95084 -0.00186 -0.00410 -0.00683 -0.00986 1.94097 A2 1.95097 -0.00187 -0.00408 -0.00686 -0.00989 1.94109 A3 2.07593 0.00182 -0.02275 0.02675 0.00472 2.08065 A4 1.53759 0.00660 0.05087 -0.00785 0.04361 1.58120 A5 1.93817 -0.00185 -0.00310 -0.00797 -0.00990 1.92827 A6 1.93816 -0.00185 -0.00310 -0.00796 -0.00989 1.92827 A7 1.93820 -0.00185 -0.00310 -0.00798 -0.00990 1.92830 A8 1.93811 -0.00185 -0.00311 -0.00796 -0.00989 1.92822 A9 2.07595 0.00182 -0.02275 0.02673 0.00472 2.08067 A10 1.53760 0.00659 0.05087 -0.00785 0.04361 1.58121 A11 1.95090 -0.00186 -0.00409 -0.00683 -0.00987 1.94104 A12 1.95089 -0.00186 -0.00409 -0.00684 -0.00987 1.94102 A13 1.60399 -0.00659 -0.05087 0.00785 -0.04361 1.56038 A14 1.60401 -0.00660 -0.05087 0.00785 -0.04361 1.56040 D1 -1.96758 -0.00050 -0.01820 0.01163 -0.00619 -1.97377 D2 0.00009 0.00000 0.00000 -0.00001 -0.00001 0.00009 D3 1.95233 0.00043 0.01874 -0.01268 0.00556 1.95790 D4 1.96746 0.00050 0.01819 -0.01159 0.00621 1.97367 D5 -0.00009 0.00000 0.00000 0.00001 0.00001 -0.00009 D6 -1.95234 -0.00043 -0.01874 0.01270 -0.00556 -1.95790 D7 1.95210 0.00043 0.01874 -0.01267 0.00558 1.95768 D8 -0.00009 0.00000 0.00000 0.00001 0.00001 -0.00009 D9 -1.96769 -0.00050 -0.01820 0.01161 -0.00620 -1.97389 D10 -1.95219 -0.00043 -0.01874 0.01269 -0.00556 -1.95775 D11 0.00009 0.00000 0.00000 -0.00001 -0.00001 0.00009 D12 1.96771 0.00050 0.01819 -0.01161 0.00620 1.97391 Item Value Threshold Converged? Maximum Force 0.014166 0.000450 NO RMS Force 0.005577 0.000300 NO Maximum Displacement 0.088484 0.001800 NO RMS Displacement 0.031594 0.001200 NO Predicted change in Energy=-3.299115D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.487085 -2.256313 0.620504 2 13 0 -1.228440 0.002540 0.607986 3 17 0 -0.487451 0.744038 2.419938 4 35 0 -4.310767 -3.080077 2.580221 5 17 0 -1.216442 -2.267983 0.614299 6 17 0 -3.499052 0.014200 0.613990 7 35 0 -0.404493 0.826386 -1.351587 8 17 0 -4.228334 -2.997897 -1.191304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.194377 0.000000 3 Cl 4.608456 2.093335 0.000000 4 Br 2.279809 4.784660 5.409925 0.000000 5 Cl 2.270682 2.270564 3.586646 3.754889 0.000000 6 Cl 2.270553 2.270650 3.586621 3.754929 3.227797 7 Br 4.784824 2.279811 3.773335 6.780748 3.754875 8 Cl 2.093334 4.608626 6.406040 3.773320 3.586708 6 7 8 6 Cl 0.000000 7 Br 3.754922 0.000000 8 Cl 3.586596 5.410415 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 1.485050 -0.587985 0.000066 2 13 0 -1.485017 0.587918 -0.000030 3 17 0 -1.784557 2.659712 0.000114 4 35 0 3.295020 0.798211 -0.000049 5 17 0 -0.000040 -0.000082 -1.613895 6 17 0 -0.000014 -0.000166 1.613902 7 35 0 -3.295160 -0.798053 -0.000045 8 17 0 1.784872 -2.659736 0.000044 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6355263 0.2257602 0.1893195 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 828.2505467484 Hartrees. Warning! Br atom 4 may be hypervalent but has no d functions. Warning! Br atom 7 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4241. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.27D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\cn816\2NDYEARHUNTLAB\CN_TRANSBR_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000000 0.000000 0.002779 Ang= 0.32 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41567709 A.U. after 11 cycles NFock= 11 Conv=0.39D-08 -V/T= 2.0096 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4241. 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 -0.005800101 -0.005814757 0.001193537 2 13 0.005805445 0.005812373 -0.001192905 3 17 -0.000392926 -0.000393562 0.001100880 4 35 0.000893587 0.000895120 -0.000168236 5 17 0.004118245 -0.004128705 0.000000059 6 17 -0.004123805 0.004130709 -0.000000150 7 35 -0.000894355 -0.000894194 0.000168351 8 17 0.000393910 0.000393016 -0.001101536 ------------------------------------------------------------------- Cartesian Forces: Max 0.005814757 RMS 0.002973226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004327261 RMS 0.001667080 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= -3.81D-03 DEPred=-3.30D-03 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 1.98D-01 DXNew= 2.4000D+00 5.9531D-01 Trust test= 1.15D+00 RLast= 1.98D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08672 0.08882 0.09763 0.10119 0.13948 Eigenvalues --- 0.15911 0.17088 0.17244 0.18207 0.18207 Eigenvalues --- 0.18256 0.18256 0.19878 0.20272 0.24514 Eigenvalues --- 2.51928 2.59188 2.84104 RFO step: Lambda=-6.52519505D-04 EMin= 8.67226836D-02 Quartic linear search produced a step of 0.30954. Iteration 1 RMS(Cart)= 0.01392297 RMS(Int)= 0.00010375 Iteration 2 RMS(Cart)= 0.00010349 RMS(Int)= 0.00002162 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002162 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.30822 -0.00079 0.01033 -0.02381 -0.01348 4.29473 R2 4.29097 0.00431 0.02608 0.02224 0.04832 4.33929 R3 4.29072 0.00433 0.02608 0.02224 0.04833 4.33905 R4 3.95583 0.00067 0.00140 -0.00069 0.00071 3.95654 R5 3.95583 0.00067 0.00140 -0.00069 0.00071 3.95654 R6 4.29074 0.00433 0.02608 0.02224 0.04832 4.33907 R7 4.29091 0.00432 0.02608 0.02224 0.04833 4.33923 R8 4.30822 -0.00079 0.01033 -0.02382 -0.01349 4.29473 A1 1.94097 -0.00061 -0.00305 -0.00356 -0.00665 1.93432 A2 1.94109 -0.00061 -0.00306 -0.00359 -0.00669 1.93440 A3 2.08065 0.00201 0.00146 0.02173 0.02316 2.10382 A4 1.58120 -0.00038 0.01350 -0.01891 -0.00543 1.57577 A5 1.92827 -0.00055 -0.00306 -0.00327 -0.00636 1.92190 A6 1.92827 -0.00054 -0.00306 -0.00325 -0.00635 1.92192 A7 1.92830 -0.00054 -0.00307 -0.00326 -0.00636 1.92193 A8 1.92822 -0.00054 -0.00306 -0.00325 -0.00635 1.92187 A9 2.08067 0.00201 0.00146 0.02172 0.02315 2.10382 A10 1.58121 -0.00038 0.01350 -0.01891 -0.00543 1.57578 A11 1.94104 -0.00061 -0.00305 -0.00357 -0.00666 1.93438 A12 1.94102 -0.00061 -0.00305 -0.00357 -0.00667 1.93435 A13 1.56038 0.00038 -0.01350 0.01891 0.00543 1.56581 A14 1.56040 0.00038 -0.01350 0.01891 0.00543 1.56583 D1 -1.97377 0.00094 -0.00191 0.01259 0.01066 -1.96311 D2 0.00009 0.00000 0.00000 0.00000 -0.00001 0.00008 D3 1.95790 -0.00083 0.00172 -0.01176 -0.01003 1.94787 D4 1.97367 -0.00094 0.00192 -0.01256 -0.01063 1.96304 D5 -0.00009 0.00000 0.00000 0.00000 0.00001 -0.00008 D6 -1.95790 0.00083 -0.00172 0.01177 0.01004 -1.94786 D7 1.95768 -0.00083 0.00173 -0.01175 -0.01001 1.94767 D8 -0.00009 0.00000 0.00000 0.00000 0.00001 -0.00008 D9 -1.97389 0.00094 -0.00192 0.01258 0.01065 -1.96324 D10 -1.95775 0.00083 -0.00172 0.01176 0.01003 -1.94772 D11 0.00009 0.00000 0.00000 0.00000 -0.00001 0.00008 D12 1.97391 -0.00094 0.00192 -0.01257 -0.01064 1.96326 Item Value Threshold Converged? Maximum Force 0.004327 0.000450 NO RMS Force 0.001667 0.000300 NO Maximum Displacement 0.029961 0.001800 NO RMS Displacement 0.013885 0.001200 NO Predicted change in Energy=-4.969427D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.502929 -2.272167 0.620448 2 13 0 -1.212596 0.018389 0.608043 3 17 0 -0.486053 0.745402 2.432110 4 35 0 -4.307710 -3.076972 2.587594 5 17 0 -1.206691 -2.277731 0.614300 6 17 0 -3.508805 0.023942 0.614001 7 35 0 -0.407592 0.823319 -1.358960 8 17 0 -4.229687 -2.999288 -1.203489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.239201 0.000000 3 Cl 4.635664 2.093713 0.000000 4 Br 2.272675 4.804125 5.407382 0.000000 5 Cl 2.296253 2.296136 3.600428 3.761516 0.000000 6 Cl 2.296125 2.296223 3.600424 3.761514 3.255369 7 Br 4.804290 2.272674 3.792683 6.782218 3.761493 8 Cl 2.093711 4.635824 6.423012 3.792682 3.600487 6 7 8 6 Cl 0.000000 7 Br 3.761529 0.000000 8 Cl 3.600397 5.407856 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 1.505125 -0.598166 0.000054 2 13 0 -1.505087 0.598098 -0.000034 3 17 0 -1.778657 2.673861 0.000078 4 35 0 3.294677 0.802746 -0.000029 5 17 0 -0.000044 -0.000086 -1.627689 6 17 0 -0.000001 -0.000153 1.627680 7 35 0 -3.294814 -0.802590 -0.000020 8 17 0 1.778955 -2.673893 0.000017 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6274860 0.2253027 0.1887197 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 823.9060772636 Hartrees. Warning! Br atom 4 may be hypervalent but has no d functions. Warning! Br atom 7 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.58D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\cn816\2NDYEARHUNTLAB\CN_TRANSBR_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000000 0.000169 Ang= 0.02 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) = -2352.41625914 A.U. after 10 cycles NFock= 10 Conv=0.69D-08 -V/T= 2.0096 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 -0.000634734 -0.000646063 -0.000387056 2 13 0.000639097 0.000643992 0.000387260 3 17 -0.000273572 -0.000273933 0.000383732 4 35 0.000076111 0.000076818 0.000763336 5 17 0.000026126 -0.000035465 -0.000000082 6 17 -0.000030891 0.000037311 0.000000437 7 35 -0.000076415 -0.000076303 -0.000763672 8 17 0.000274278 0.000273644 -0.000383953 ------------------------------------------------------------------- Cartesian Forces: Max 0.000763672 RMS 0.000394304 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000988461 RMS 0.000392082 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 7 8 9 DE= -5.82D-04 DEPred=-4.97D-04 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 1.10D-01 DXNew= 2.4000D+00 3.2988D-01 Trust test= 1.17D+00 RLast= 1.10D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.07224 0.08882 0.09606 0.10119 0.13381 Eigenvalues --- 0.16014 0.17088 0.17203 0.18137 0.18137 Eigenvalues --- 0.18183 0.18183 0.19976 0.20335 0.25025 Eigenvalues --- 2.53094 2.59447 2.84104 RFO step: Lambda=-3.93898755D-05 EMin= 7.22353646D-02 Quartic linear search produced a step of 0.13031. Iteration 1 RMS(Cart)= 0.00523909 RMS(Int)= 0.00001839 Iteration 2 RMS(Cart)= 0.00001401 RMS(Int)= 0.00000950 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000950 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.29473 0.00061 -0.00176 0.00859 0.00683 4.30157 R2 4.33929 0.00016 0.00630 -0.00029 0.00601 4.34530 R3 4.33905 0.00017 0.00630 -0.00028 0.00602 4.34506 R4 3.95654 0.00014 0.00009 0.00031 0.00041 3.95695 R5 3.95654 0.00014 0.00009 0.00031 0.00041 3.95695 R6 4.33907 0.00016 0.00630 -0.00028 0.00602 4.34508 R7 4.33923 0.00016 0.00630 -0.00028 0.00601 4.34525 R8 4.29473 0.00061 -0.00176 0.00859 0.00684 4.30157 A1 1.93432 -0.00028 -0.00087 -0.00123 -0.00211 1.93220 A2 1.93440 -0.00028 -0.00087 -0.00124 -0.00213 1.93227 A3 2.10382 0.00099 0.00302 0.00601 0.00903 2.11284 A4 1.57577 -0.00023 -0.00071 -0.00357 -0.00428 1.57149 A5 1.92190 -0.00028 -0.00083 -0.00136 -0.00220 1.91970 A6 1.92192 -0.00028 -0.00083 -0.00135 -0.00219 1.91973 A7 1.92193 -0.00028 -0.00083 -0.00135 -0.00220 1.91974 A8 1.92187 -0.00028 -0.00083 -0.00135 -0.00219 1.91968 A9 2.10382 0.00099 0.00302 0.00601 0.00903 2.11284 A10 1.57578 -0.00023 -0.00071 -0.00357 -0.00428 1.57150 A11 1.93438 -0.00028 -0.00087 -0.00124 -0.00212 1.93226 A12 1.93435 -0.00028 -0.00087 -0.00124 -0.00212 1.93223 A13 1.56581 0.00023 0.00071 0.00357 0.00428 1.57009 A14 1.56583 0.00023 0.00071 0.00357 0.00428 1.57011 D1 -1.96311 0.00044 0.00139 0.00302 0.00440 -1.95872 D2 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D3 1.94787 -0.00044 -0.00131 -0.00307 -0.00436 1.94351 D4 1.96304 -0.00044 -0.00138 -0.00301 -0.00438 1.95866 D5 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 D6 -1.94786 0.00044 0.00131 0.00308 0.00437 -1.94349 D7 1.94767 -0.00044 -0.00130 -0.00307 -0.00436 1.94331 D8 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 D9 -1.96324 0.00044 0.00139 0.00302 0.00440 -1.95884 D10 -1.94772 0.00044 0.00131 0.00307 0.00436 -1.94336 D11 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D12 1.96326 -0.00044 -0.00139 -0.00302 -0.00439 1.95887 Item Value Threshold Converged? Maximum Force 0.000988 0.000450 NO RMS Force 0.000392 0.000300 NO Maximum Displacement 0.013856 0.001800 NO RMS Displacement 0.005237 0.001200 NO Predicted change in Energy=-2.664363D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.506982 -2.276223 0.619924 2 13 0 -1.208544 0.022443 0.608569 3 17 0 -0.488202 0.743237 2.437802 4 35 0 -4.307257 -3.076499 2.594922 5 17 0 -1.207555 -2.276868 0.614301 6 17 0 -3.507942 0.023078 0.614007 7 35 0 -0.408067 0.822859 -1.366292 8 17 0 -4.227514 -2.997134 -1.209186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.250663 0.000000 3 Cl 4.640566 2.093927 0.000000 4 Br 2.276291 4.811555 5.403726 0.000000 5 Cl 2.299434 2.299319 3.600509 3.764363 0.000000 6 Cl 2.299309 2.299405 3.600512 3.764347 3.252927 7 Br 4.811719 2.276292 3.805772 6.789690 3.764338 8 Cl 2.093926 4.640718 6.424435 3.805772 3.600562 6 7 8 6 Cl 0.000000 7 Br 3.764368 0.000000 8 Cl 3.600487 5.404184 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 1.508557 -0.605027 0.000050 2 13 0 -1.508518 0.604962 -0.000036 3 17 0 -1.766177 2.682977 0.000061 4 35 0 3.299062 0.800530 -0.000021 5 17 0 -0.000044 -0.000087 -1.626471 6 17 0 0.000001 -0.000144 1.626457 7 35 0 -3.299195 -0.800378 -0.000010 8 17 0 1.766465 -2.683009 0.000005 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6251382 0.2251276 0.1883452 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 823.2366591832 Hartrees. Warning! Br atom 4 may be hypervalent but has no d functions. Warning! Br atom 7 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4229. 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: "\\icnas4.cc.ic.ac.uk\cn816\2NDYEARHUNTLAB\CN_TRANSBR_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000001 0.000000 0.001085 Ang= 0.12 deg. Keep R1 ints in memory in canonical form, NReq=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.41628695 A.U. after 8 cycles NFock= 8 Conv=0.40D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 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 -0.000078180 -0.000088904 0.000271772 2 13 0.000082641 0.000087178 -0.000272040 3 17 -0.000166085 -0.000166349 0.000059009 4 35 0.000301273 0.000301730 -0.000265756 5 17 -0.000142625 0.000133707 0.000000027 6 17 0.000138156 -0.000131881 0.000000423 7 35 -0.000301755 -0.000301643 0.000265782 8 17 0.000166576 0.000166161 -0.000059218 ------------------------------------------------------------------- Cartesian Forces: Max 0.000301755 RMS 0.000190802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000473657 RMS 0.000234157 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 Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 DE= -2.78D-05 DEPred=-2.66D-05 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 2.58D-02 DXNew= 2.4000D+00 7.7383D-02 Trust test= 1.04D+00 RLast= 2.58D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.05814 0.08882 0.10119 0.11907 0.13192 Eigenvalues --- 0.16107 0.17088 0.17160 0.18093 0.18093 Eigenvalues --- 0.18138 0.18138 0.20026 0.20367 0.24973 Eigenvalues --- 2.53493 2.59317 2.84104 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-4.18689040D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.01234 -0.01234 Iteration 1 RMS(Cart)= 0.00273965 RMS(Int)= 0.00000248 Iteration 2 RMS(Cart)= 0.00000256 RMS(Int)= 0.00000036 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.30157 -0.00044 0.00008 -0.00350 -0.00342 4.29815 R2 4.34530 -0.00027 0.00007 0.00015 0.00022 4.34552 R3 4.34506 -0.00026 0.00007 0.00015 0.00023 4.34529 R4 3.95695 -0.00006 0.00001 -0.00025 -0.00025 3.95670 R5 3.95695 -0.00006 0.00001 -0.00025 -0.00025 3.95670 R6 4.34508 -0.00026 0.00007 0.00015 0.00022 4.34531 R7 4.34525 -0.00026 0.00007 0.00015 0.00022 4.34547 R8 4.30157 -0.00044 0.00008 -0.00350 -0.00342 4.29815 A1 1.93220 -0.00022 -0.00003 -0.00130 -0.00132 1.93088 A2 1.93227 -0.00022 -0.00003 -0.00130 -0.00133 1.93094 A3 2.11284 0.00047 0.00011 0.00352 0.00363 2.11647 A4 1.57149 0.00025 -0.00005 0.00017 0.00012 1.57161 A5 1.91970 -0.00018 -0.00003 -0.00108 -0.00110 1.91860 A6 1.91973 -0.00018 -0.00003 -0.00107 -0.00110 1.91863 A7 1.91974 -0.00018 -0.00003 -0.00107 -0.00110 1.91864 A8 1.91968 -0.00018 -0.00003 -0.00107 -0.00110 1.91859 A9 2.11284 0.00047 0.00011 0.00352 0.00363 2.11647 A10 1.57150 0.00025 -0.00005 0.00017 0.00012 1.57162 A11 1.93226 -0.00022 -0.00003 -0.00130 -0.00133 1.93093 A12 1.93223 -0.00022 -0.00003 -0.00130 -0.00133 1.93090 A13 1.57009 -0.00024 0.00005 -0.00017 -0.00012 1.56997 A14 1.57011 -0.00025 0.00005 -0.00017 -0.00012 1.56999 D1 -1.95872 0.00017 0.00005 0.00154 0.00159 -1.95713 D2 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D3 1.94351 -0.00012 -0.00005 -0.00124 -0.00129 1.94222 D4 1.95866 -0.00017 -0.00005 -0.00153 -0.00158 1.95707 D5 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 D6 -1.94349 0.00013 0.00005 0.00124 0.00129 -1.94219 D7 1.94331 -0.00012 -0.00005 -0.00123 -0.00128 1.94202 D8 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 D9 -1.95884 0.00017 0.00005 0.00154 0.00159 -1.95725 D10 -1.94336 0.00012 0.00005 0.00123 0.00129 -1.94207 D11 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D12 1.95887 -0.00017 -0.00005 -0.00154 -0.00159 1.95728 Item Value Threshold Converged? Maximum Force 0.000474 0.000450 NO RMS Force 0.000234 0.000300 YES Maximum Displacement 0.006300 0.001800 NO RMS Displacement 0.002739 0.001200 NO Predicted change in Energy=-5.036953D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.506971 -2.276213 0.619806 2 13 0 -1.208555 0.022433 0.608688 3 17 0 -0.490460 0.740970 2.439543 4 35 0 -4.303938 -3.073169 2.595400 5 17 0 -1.207427 -2.276997 0.614302 6 17 0 -3.508071 0.023207 0.614012 7 35 0 -0.411401 0.819533 -1.366774 8 17 0 -4.225240 -2.994872 -1.210931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.250634 0.000000 3 Cl 4.638337 2.093797 0.000000 4 Br 2.274481 4.807409 5.395791 0.000000 5 Cl 2.299551 2.299438 3.599121 3.761253 0.000000 6 Cl 2.299428 2.299523 3.599128 3.761230 3.253291 7 Br 4.807567 2.274482 3.807948 6.782610 3.761225 8 Cl 2.093795 4.638484 6.421141 3.807950 3.599169 6 7 8 6 Cl 0.000000 7 Br 3.761251 0.000000 8 Cl 3.599104 5.396234 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 1.507938 -0.606525 0.000048 2 13 0 -1.507900 0.606463 -0.000038 3 17 0 -1.760076 2.685018 0.000050 4 35 0 3.295624 0.799691 -0.000016 5 17 0 -0.000044 -0.000088 -1.626654 6 17 0 0.000002 -0.000138 1.626637 7 35 0 -3.295753 -0.799543 -0.000004 8 17 0 1.760353 -2.685050 -0.000002 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6246017 0.2256449 0.1886640 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 823.4558328662 Hartrees. Warning! Br atom 4 may be hypervalent but has no d functions. Warning! Br atom 7 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. 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: "\\icnas4.cc.ic.ac.uk\cn816\2NDYEARHUNTLAB\CN_TRANSBR_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000306 Ang= 0.04 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) = -2352.41629395 A.U. after 7 cycles NFock= 7 Conv=0.45D-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 0.000196777 0.000186283 -0.000057219 2 13 -0.000192514 -0.000188037 0.000056947 3 17 -0.000087178 -0.000087369 0.000050132 4 35 0.000071821 0.000072164 0.000078596 5 17 -0.000131762 0.000123055 0.000000117 6 17 0.000127445 -0.000121296 0.000000398 7 35 -0.000072121 -0.000072055 -0.000078702 8 17 0.000087531 0.000087255 -0.000050270 ------------------------------------------------------------------- Cartesian Forces: Max 0.000196777 RMS 0.000108876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000261939 RMS 0.000146159 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 6 7 8 9 10 11 DE= -7.00D-06 DEPred=-5.04D-06 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 8.87D-03 DXNew= 2.4000D+00 2.6617D-02 Trust test= 1.39D+00 RLast= 8.87D-03 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.05761 0.08882 0.10119 0.11372 0.13626 Eigenvalues --- 0.15590 0.16541 0.17088 0.17619 0.18090 Eigenvalues --- 0.18090 0.18134 0.18134 0.20035 0.20373 Eigenvalues --- 2.53527 2.59325 2.84103 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 RFO step: Lambda=-2.14366816D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.57639 -0.54611 -0.03029 Iteration 1 RMS(Cart)= 0.00355717 RMS(Int)= 0.00000235 Iteration 2 RMS(Cart)= 0.00000236 RMS(Int)= 0.00000031 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.29815 0.00002 -0.00176 0.00150 -0.00026 4.29788 R2 4.34552 -0.00024 0.00031 -0.00185 -0.00154 4.34398 R3 4.34529 -0.00023 0.00031 -0.00185 -0.00154 4.34375 R4 3.95670 -0.00002 -0.00013 0.00014 0.00001 3.95671 R5 3.95670 -0.00002 -0.00013 0.00014 0.00001 3.95672 R6 4.34531 -0.00024 0.00031 -0.00185 -0.00154 4.34377 R7 4.34547 -0.00024 0.00031 -0.00185 -0.00154 4.34393 R8 4.29815 0.00002 -0.00176 0.00150 -0.00026 4.29788 A1 1.93088 -0.00014 -0.00083 -0.00071 -0.00154 1.92935 A2 1.93094 -0.00014 -0.00083 -0.00071 -0.00154 1.92940 A3 2.11647 0.00026 0.00236 0.00124 0.00361 2.12008 A4 1.57161 0.00022 -0.00006 0.00126 0.00120 1.57281 A5 1.91860 -0.00012 -0.00070 -0.00057 -0.00128 1.91733 A6 1.91863 -0.00012 -0.00070 -0.00057 -0.00127 1.91736 A7 1.91864 -0.00012 -0.00070 -0.00057 -0.00127 1.91737 A8 1.91859 -0.00012 -0.00070 -0.00057 -0.00127 1.91732 A9 2.11647 0.00026 0.00236 0.00124 0.00361 2.12008 A10 1.57162 0.00022 -0.00006 0.00126 0.00120 1.57281 A11 1.93093 -0.00014 -0.00083 -0.00071 -0.00154 1.92939 A12 1.93090 -0.00014 -0.00083 -0.00071 -0.00154 1.92935 A13 1.56997 -0.00022 0.00006 -0.00126 -0.00120 1.56877 A14 1.56999 -0.00022 0.00006 -0.00126 -0.00120 1.56879 D1 -1.95713 0.00008 0.00105 0.00037 0.00141 -1.95571 D2 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D3 1.94222 -0.00006 -0.00087 -0.00020 -0.00108 1.94114 D4 1.95707 -0.00008 -0.00105 -0.00036 -0.00141 1.95567 D5 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 D6 -1.94219 0.00006 0.00088 0.00021 0.00109 -1.94110 D7 1.94202 -0.00006 -0.00087 -0.00020 -0.00107 1.94095 D8 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 D9 -1.95725 0.00008 0.00105 0.00037 0.00142 -1.95583 D10 -1.94207 0.00006 0.00087 0.00020 0.00108 -1.94099 D11 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D12 1.95728 -0.00008 -0.00105 -0.00037 -0.00142 1.95586 Item Value Threshold Converged? Maximum Force 0.000262 0.000450 YES RMS Force 0.000146 0.000300 YES Maximum Displacement 0.007004 0.001800 NO RMS Displacement 0.003558 0.001200 NO Predicted change in Energy=-3.290884D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.505876 -2.275119 0.619505 2 13 0 -1.209650 0.021339 0.608991 3 17 0 -0.493851 0.737567 2.441656 4 35 0 -4.300253 -3.069469 2.597030 5 17 0 -1.207149 -2.277278 0.614304 6 17 0 -3.508351 0.023488 0.614019 7 35 0 -0.415107 0.815837 -1.368409 8 17 0 -4.221828 -2.991473 -1.213050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.247535 0.000000 3 Cl 4.633444 2.093804 0.000000 4 Br 2.274342 4.801794 5.385756 0.000000 5 Cl 2.298734 2.298624 3.596846 3.758466 0.000000 6 Cl 2.298615 2.298707 3.596857 3.758435 3.254083 7 Br 4.801944 2.274343 3.811682 6.776037 3.758436 8 Cl 2.093803 4.633583 6.415640 3.811685 3.596886 6 7 8 6 Cl 0.000000 7 Br 3.758456 0.000000 8 Cl 3.596835 5.386175 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 1.505343 -0.608815 0.000046 2 13 0 -1.505306 0.608756 -0.000039 3 17 0 -1.750203 2.688188 0.000036 4 35 0 3.292777 0.797496 -0.000010 5 17 0 -0.000043 -0.000087 -1.627051 6 17 0 0.000003 -0.000127 1.627032 7 35 0 -3.292898 -0.797355 0.000004 8 17 0 1.750464 -2.688219 -0.000011 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6239218 0.2262231 0.1890185 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 823.8141751283 Hartrees. Warning! Br atom 4 may be hypervalent but has no d functions. Warning! Br atom 7 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 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: "\\icnas4.cc.ic.ac.uk\cn816\2NDYEARHUNTLAB\CN_TRANSBR_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000000 0.000641 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.41629813 A.U. after 7 cycles NFock= 7 Conv=0.72D-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 0.000138837 0.000128624 -0.000080444 2 13 -0.000134776 -0.000130298 0.000080038 3 17 -0.000014064 -0.000014180 -0.000004020 4 35 -0.000013314 -0.000013110 0.000058999 5 17 -0.000046849 0.000038459 0.000000231 6 17 0.000042786 -0.000036805 0.000000346 7 35 0.000013132 0.000013141 -0.000059094 8 17 0.000014248 0.000014170 0.000003945 ------------------------------------------------------------------- Cartesian Forces: Max 0.000138837 RMS 0.000064291 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000093137 RMS 0.000048362 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 6 7 8 9 10 11 12 DE= -4.18D-06 DEPred=-3.29D-06 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 8.37D-03 DXNew= 2.4000D+00 2.5101D-02 Trust test= 1.27D+00 RLast= 8.37D-03 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.05989 0.08824 0.08882 0.10119 0.13818 Eigenvalues --- 0.14165 0.16204 0.17088 0.17487 0.18095 Eigenvalues --- 0.18096 0.18139 0.18139 0.20038 0.20375 Eigenvalues --- 2.53482 2.59363 2.84103 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 RFO step: Lambda=-2.51574809D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.51526 -0.80897 0.24269 0.05102 Iteration 1 RMS(Cart)= 0.00104214 RMS(Int)= 0.00000082 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000081 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.29788 0.00006 0.00052 0.00002 0.00054 4.29842 R2 4.34398 -0.00009 -0.00117 0.00005 -0.00112 4.34286 R3 4.34375 -0.00008 -0.00116 0.00005 -0.00111 4.34264 R4 3.95671 -0.00001 0.00006 -0.00010 -0.00004 3.95668 R5 3.95672 -0.00001 0.00006 -0.00010 -0.00004 3.95668 R6 4.34377 -0.00008 -0.00116 0.00005 -0.00112 4.34265 R7 4.34393 -0.00009 -0.00117 0.00005 -0.00112 4.34281 R8 4.29788 0.00006 0.00052 0.00002 0.00054 4.29843 A1 1.92935 -0.00003 -0.00029 -0.00003 -0.00032 1.92902 A2 1.92940 -0.00003 -0.00030 -0.00003 -0.00033 1.92907 A3 2.12008 0.00003 0.00033 0.00001 0.00034 2.12042 A4 1.57281 0.00009 0.00080 0.00004 0.00084 1.57365 A5 1.91733 -0.00002 -0.00022 0.00001 -0.00021 1.91712 A6 1.91736 -0.00002 -0.00022 0.00001 -0.00020 1.91716 A7 1.91737 -0.00002 -0.00022 0.00001 -0.00021 1.91716 A8 1.91732 -0.00002 -0.00022 0.00001 -0.00020 1.91712 A9 2.12008 0.00003 0.00033 0.00001 0.00034 2.12042 A10 1.57281 0.00009 0.00080 0.00004 0.00084 1.57365 A11 1.92939 -0.00003 -0.00030 -0.00003 -0.00033 1.92907 A12 1.92935 -0.00003 -0.00030 -0.00003 -0.00033 1.92903 A13 1.56877 -0.00009 -0.00080 -0.00004 -0.00084 1.56793 A14 1.56879 -0.00009 -0.00080 -0.00004 -0.00084 1.56795 D1 -1.95571 0.00000 0.00004 0.00002 0.00006 -1.95565 D2 0.00008 0.00000 0.00000 0.00000 0.00000 0.00007 D3 1.94114 0.00001 0.00005 0.00003 0.00007 1.94122 D4 1.95567 0.00000 -0.00004 -0.00002 -0.00006 1.95561 D5 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00007 D6 -1.94110 -0.00001 -0.00004 -0.00003 -0.00007 -1.94118 D7 1.94095 0.00001 0.00005 0.00003 0.00008 1.94103 D8 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00007 D9 -1.95583 0.00000 0.00004 0.00002 0.00007 -1.95576 D10 -1.94099 -0.00001 -0.00005 -0.00003 -0.00008 -1.94107 D11 0.00008 0.00000 0.00000 0.00000 0.00000 0.00007 D12 1.95586 0.00000 -0.00004 -0.00002 -0.00006 1.95580 Item Value Threshold Converged? Maximum Force 0.000093 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.001884 0.001800 NO RMS Displacement 0.001042 0.001200 YES Predicted change in Energy=-4.003394D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.505097 -2.274342 0.619376 2 13 0 -1.210428 0.020562 0.609121 3 17 0 -0.494837 0.736576 2.441928 4 35 0 -4.299329 -3.068540 2.597349 5 17 0 -1.206963 -2.277464 0.614307 6 17 0 -3.508537 0.023675 0.614023 7 35 0 -0.416041 0.814906 -1.368732 8 17 0 -4.220831 -2.990482 -1.213325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245333 0.000000 3 Cl 4.631305 2.093783 0.000000 4 Br 2.274628 4.799677 5.383050 0.000000 5 Cl 2.298141 2.298034 3.596076 3.757789 0.000000 6 Cl 2.298025 2.298115 3.596088 3.757755 3.254609 7 Br 4.799822 2.274629 3.812279 6.774280 3.757759 8 Cl 2.093782 4.631437 6.413646 3.812281 3.596113 6 7 8 6 Cl 0.000000 7 Br 3.757777 0.000000 8 Cl 3.596068 5.383452 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 1.503985 -0.609231 0.000044 2 13 0 -1.503950 0.609175 -0.000039 3 17 0 -1.747532 2.688741 0.000031 4 35 0 3.292062 0.796726 -0.000007 5 17 0 -0.000042 -0.000085 -1.627314 6 17 0 0.000003 -0.000121 1.627295 7 35 0 -3.292178 -0.796590 0.000006 8 17 0 1.747783 -2.688771 -0.000014 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6238425 0.2263814 0.1891302 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 823.9691086080 Hartrees. Warning! Br atom 4 may be hypervalent but has no d functions. Warning! Br atom 7 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.61D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\cn816\2NDYEARHUNTLAB\CN_TRANSBR_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000185 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) = -2352.41629861 A.U. after 7 cycles NFock= 7 Conv=0.16D-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 0.000005405 -0.000004561 -0.000011873 2 13 -0.000001510 0.000002988 0.000011428 3 17 0.000000012 -0.000000079 0.000001008 4 35 -0.000000634 -0.000000487 -0.000002506 5 17 -0.000004680 -0.000003509 0.000000261 6 17 0.000000805 0.000005076 0.000000309 7 35 0.000000484 0.000000468 0.000002449 8 17 0.000000118 0.000000104 -0.000001077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011873 RMS 0.000004129 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004868 RMS 0.000002716 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 6 7 8 9 10 11 12 13 DE= -4.77D-07 DEPred=-4.00D-07 R= 1.19D+00 Trust test= 1.19D+00 RLast= 3.04D-03 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.05902 0.08605 0.08882 0.10119 0.13549 Eigenvalues --- 0.14031 0.16346 0.17088 0.17477 0.18102 Eigenvalues --- 0.18102 0.18145 0.18145 0.20034 0.20373 Eigenvalues --- 2.53426 2.59388 2.84098 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.10940 -0.16638 0.08921 -0.02714 -0.00510 Iteration 1 RMS(Cart)= 0.00002322 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.29842 0.00000 0.00000 0.00000 0.00000 4.29843 R2 4.34286 0.00000 0.00000 0.00000 0.00000 4.34286 R3 4.34264 0.00000 0.00000 0.00000 0.00000 4.34264 R4 3.95668 0.00000 -0.00001 0.00001 -0.00001 3.95667 R5 3.95668 0.00000 -0.00001 0.00001 -0.00001 3.95667 R6 4.34265 0.00000 0.00000 0.00000 0.00000 4.34266 R7 4.34281 0.00000 0.00000 0.00000 0.00000 4.34281 R8 4.29843 0.00000 0.00000 0.00000 0.00000 4.29843 A1 1.92902 0.00000 0.00000 -0.00002 -0.00002 1.92900 A2 1.92907 0.00000 0.00000 -0.00002 -0.00002 1.92905 A3 2.12042 0.00000 -0.00001 0.00000 -0.00001 2.12041 A4 1.57365 0.00000 0.00001 0.00000 0.00000 1.57365 A5 1.91712 0.00000 0.00000 0.00002 0.00002 1.91714 A6 1.91716 0.00000 0.00000 0.00002 0.00002 1.91718 A7 1.91716 0.00000 0.00000 0.00002 0.00002 1.91718 A8 1.91712 0.00000 0.00000 0.00002 0.00002 1.91714 A9 2.12042 0.00000 -0.00001 0.00000 -0.00001 2.12041 A10 1.57365 0.00000 0.00001 0.00000 0.00000 1.57366 A11 1.92907 0.00000 0.00000 -0.00002 -0.00002 1.92905 A12 1.92903 0.00000 0.00000 -0.00002 -0.00002 1.92901 A13 1.56793 0.00000 -0.00001 0.00000 0.00000 1.56793 A14 1.56795 0.00000 -0.00001 0.00000 0.00000 1.56794 D1 -1.95565 0.00000 0.00000 0.00002 0.00002 -1.95563 D2 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D3 1.94122 0.00000 0.00001 0.00002 0.00003 1.94124 D4 1.95561 0.00000 0.00000 -0.00002 -0.00002 1.95559 D5 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D6 -1.94118 0.00000 -0.00001 -0.00002 -0.00003 -1.94120 D7 1.94103 0.00000 0.00001 0.00003 0.00003 1.94106 D8 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D9 -1.95576 0.00000 0.00000 0.00002 0.00002 -1.95574 D10 -1.94107 0.00000 -0.00001 -0.00002 -0.00003 -1.94110 D11 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D12 1.95580 0.00000 0.00000 -0.00002 -0.00002 1.95577 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000053 0.001800 YES RMS Displacement 0.000023 0.001200 YES Predicted change in Energy=-6.046439D-10 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(1,5) 2.2981 -DE/DX = 0.0 ! ! R3 R(1,6) 2.298 -DE/DX = 0.0 ! ! R4 R(1,8) 2.0938 -DE/DX = 0.0 ! ! R5 R(2,3) 2.0938 -DE/DX = 0.0 ! ! R6 R(2,5) 2.298 -DE/DX = 0.0 ! ! R7 R(2,6) 2.2981 -DE/DX = 0.0 ! ! R8 R(2,7) 2.2746 -DE/DX = 0.0 ! ! A1 A(4,1,5) 110.5248 -DE/DX = 0.0 ! ! A2 A(4,1,6) 110.5275 -DE/DX = 0.0 ! ! A3 A(4,1,8) 121.4912 -DE/DX = 0.0 ! ! A4 A(5,1,6) 90.1633 -DE/DX = 0.0 ! ! A5 A(5,1,8) 109.8428 -DE/DX = 0.0 ! ! A6 A(6,1,8) 109.8452 -DE/DX = 0.0 ! ! A7 A(3,2,5) 109.8452 -DE/DX = 0.0 ! ! A8 A(3,2,6) 109.8426 -DE/DX = 0.0 ! ! A9 A(3,2,7) 121.491 -DE/DX = 0.0 ! ! A10 A(5,2,6) 90.1637 -DE/DX = 0.0 ! ! A11 A(5,2,7) 110.5273 -DE/DX = 0.0 ! ! A12 A(6,2,7) 110.5252 -DE/DX = 0.0 ! ! A13 A(1,5,2) 89.8361 -DE/DX = 0.0 ! ! A14 A(1,6,2) 89.8369 -DE/DX = 0.0 ! ! D1 D(4,1,5,2) -112.0507 -DE/DX = 0.0 ! ! D2 D(6,1,5,2) 0.0042 -DE/DX = 0.0 ! ! D3 D(8,1,5,2) 111.2234 -DE/DX = 0.0 ! ! D4 D(4,1,6,2) 112.0482 -DE/DX = 0.0 ! ! D5 D(5,1,6,2) -0.0042 -DE/DX = 0.0 ! ! D6 D(8,1,6,2) -111.2213 -DE/DX = 0.0 ! ! D7 D(3,2,5,1) 111.2129 -DE/DX = 0.0 ! ! D8 D(6,2,5,1) -0.0042 -DE/DX = 0.0 ! ! D9 D(7,2,5,1) -112.057 -DE/DX = 0.0 ! ! D10 D(3,2,6,1) -111.2152 -DE/DX = 0.0 ! ! D11 D(5,2,6,1) 0.0042 -DE/DX = 0.0 ! ! D12 D(7,2,6,1) 112.059 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.505097 -2.274342 0.619376 2 13 0 -1.210428 0.020562 0.609121 3 17 0 -0.494837 0.736576 2.441928 4 35 0 -4.299329 -3.068540 2.597349 5 17 0 -1.206963 -2.277464 0.614307 6 17 0 -3.508537 0.023675 0.614023 7 35 0 -0.416041 0.814906 -1.368732 8 17 0 -4.220831 -2.990482 -1.213325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245333 0.000000 3 Cl 4.631305 2.093783 0.000000 4 Br 2.274628 4.799677 5.383050 0.000000 5 Cl 2.298141 2.298034 3.596076 3.757789 0.000000 6 Cl 2.298025 2.298115 3.596088 3.757755 3.254609 7 Br 4.799822 2.274629 3.812279 6.774280 3.757759 8 Cl 2.093782 4.631437 6.413646 3.812281 3.596113 6 7 8 6 Cl 0.000000 7 Br 3.757777 0.000000 8 Cl 3.596068 5.383452 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 1.503985 -0.609231 0.000044 2 13 0 -1.503950 0.609175 -0.000039 3 17 0 -1.747532 2.688741 0.000031 4 35 0 3.292062 0.796726 -0.000007 5 17 0 -0.000042 -0.000085 -1.627314 6 17 0 0.000003 -0.000121 1.627295 7 35 0 -3.292178 -0.796590 0.000006 8 17 0 1.747783 -2.688771 -0.000014 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6238425 0.2263814 0.1891302 ********************************************************************** 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 -- -101.59185-101.59183-101.53721-101.53720 -56.16347 Alpha occ. eigenvalues -- -56.16345 -9.52758 -9.52752 -9.47098 -9.47096 Alpha occ. eigenvalues -- -7.28555 -7.28553 -7.28467 -7.28466 -7.28124 Alpha occ. eigenvalues -- -7.28121 -7.23059 -7.23059 -7.22593 -7.22593 Alpha occ. eigenvalues -- -7.22572 -7.22571 -4.25131 -4.25130 -2.80530 Alpha occ. eigenvalues -- -2.80530 -2.80451 -2.80448 -2.80280 -2.80279 Alpha occ. eigenvalues -- -0.91068 -0.88778 -0.83727 -0.83553 -0.78031 Alpha occ. eigenvalues -- -0.77930 -0.51124 -0.50848 -0.46395 -0.43352 Alpha occ. eigenvalues -- -0.42997 -0.41238 -0.40893 -0.40143 -0.38860 Alpha occ. eigenvalues -- -0.37179 -0.35663 -0.35271 -0.34931 -0.34823 Alpha occ. eigenvalues -- -0.32584 -0.32054 -0.32036 -0.31845 Alpha virt. eigenvalues -- -0.06385 -0.04768 -0.03206 0.01408 0.01971 Alpha virt. eigenvalues -- 0.02806 0.03035 0.05056 0.08428 0.11544 Alpha virt. eigenvalues -- 0.13242 0.14618 0.15181 0.16957 0.18324 Alpha virt. eigenvalues -- 0.19617 0.27902 0.32943 0.33017 0.33246 Alpha virt. eigenvalues -- 0.33674 0.35194 0.37259 0.37423 0.37830 Alpha virt. eigenvalues -- 0.41233 0.43375 0.44135 0.47425 0.47873 Alpha virt. eigenvalues -- 0.49369 0.52523 0.53268 0.53314 0.53585 Alpha virt. eigenvalues -- 0.54344 0.55200 0.55377 0.58853 0.61792 Alpha virt. eigenvalues -- 0.61941 0.63476 0.63954 0.64568 0.64677 Alpha virt. eigenvalues -- 0.67047 0.68884 0.74317 0.79833 0.80541 Alpha virt. eigenvalues -- 0.81851 0.84457 0.84683 0.84805 0.85501 Alpha virt. eigenvalues -- 0.85655 0.86736 0.89814 0.95096 0.95469 Alpha virt. eigenvalues -- 0.96896 0.97993 1.05161 1.06564 1.09200 Alpha virt. eigenvalues -- 1.14466 1.25526 1.25847 19.29769 19.40994 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.291021 -0.044004 -0.004646 0.448373 0.199152 0.199195 2 Al -0.044004 11.291023 0.419847 -0.001671 0.199192 0.199156 3 Cl -0.004646 0.419847 16.823167 0.000001 -0.018517 -0.018516 4 Br 0.448373 -0.001671 0.000001 6.756364 -0.018000 -0.018001 5 Cl 0.199152 0.199192 -0.018517 -0.018000 16.883730 -0.050041 6 Cl 0.199195 0.199156 -0.018516 -0.018001 -0.050041 16.883710 7 Br -0.001672 0.448375 -0.017330 -0.000003 -0.018001 -0.018000 8 Cl 0.419848 -0.004646 -0.000003 -0.017330 -0.018515 -0.018517 7 8 1 Al -0.001672 0.419848 2 Al 0.448375 -0.004646 3 Cl -0.017330 -0.000003 4 Br -0.000003 -0.017330 5 Cl -0.018001 -0.018515 6 Cl -0.018000 -0.018517 7 Br 6.756364 0.000001 8 Cl 0.000001 16.823162 Mulliken charges: 1 1 Al 0.492734 2 Al 0.492728 3 Cl -0.184004 4 Br -0.149733 5 Cl -0.159002 6 Cl -0.158987 7 Br -0.149734 8 Cl -0.184001 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.492734 2 Al 0.492728 3 Cl -0.184004 4 Br -0.149733 5 Cl -0.159002 6 Cl -0.158987 7 Br -0.149734 8 Cl -0.184001 Electronic spatial extent (au): = 2636.8345 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0002 Z= 0.0001 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -116.9630 YY= -114.5757 ZZ= -102.9046 XY= 0.3469 XZ= 0.0004 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4819 YY= -3.0946 ZZ= 8.5765 XY= 0.3469 XZ= 0.0004 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0028 YYY= 0.0050 ZZZ= 0.0003 XYY= -0.0020 XXY= 0.0021 XXZ= 0.0000 XZZ= -0.0012 YZZ= 0.0013 YYZ= 0.0000 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3051.9543 YYYY= -1434.0189 ZZZZ= -521.3806 XXXY= 194.1657 XXXZ= -0.0005 YYYX= 216.1931 YYYZ= 0.0003 ZZZX= -0.0015 ZZZY= -0.0006 XXYY= -743.5481 XXZZ= -568.9873 YYZZ= -325.7472 XXYZ= -0.0017 YYXZ= -0.0006 ZZXY= 54.2078 N-N= 8.239691086080D+02 E-N=-7.231366143374D+03 KE= 2.329924571794D+03 1|1| IMPERIAL COLLEGE-CHWS-280|FOpt|RB3LYP|Gen|Al2Br2Cl4|CN816|16-May- 2018|0||# opt b3lyp/gen geom=connectivity gfinput pseudo=read||Trans B r, bridging Cl gen opt||0,1|Al,-3.5050965327,-2.2743415403,0.619376112 6|Al,-1.2104284418,0.0205616905,0.6091209698|Cl,-0.4948369074,0.736576 3079,2.4419275733|Br,-4.2993288551,-3.0685397786,2.5973486819|Cl,-1.20 69633373,-2.2774637808,0.6143069051|Cl,-3.5085365923,0.0236751098,0.61 40229592|Br,-0.4160413379,0.8149064037,-1.3687316867|Cl,-4.2208308955, -2.9904816422,-1.2133246153||Version=EM64W-G09RevD.01|State=1-A|HF=-23 52.4162986|RMSD=1.626e-009|RMSF=4.129e-006|Dipole=-0.0000458,-0.000006 6,-0.000064|Quadrupole=1.1882175,1.185968,-2.3741856,-5.1893133,0.3099 389,0.3089053|PG=C01 [X(Al2Br2Cl4)]||@ NO HUMAN INVESTIGATION CAN BECOME REAL SCIENCE WITHOUT GOING THROUGH MATHEMATICAL PEOPLE. -- LEONARDO DA VINCI, IN "PENSIERI" CA. 1492 Job cpu time: 0 days 0 hours 5 minutes 39.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed May 16 15:45:01 2018.