Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3936. 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 03-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\elm111\3rdyearinorganiccomp\Part 2\Isomer 1\elm_isomer_1_o pt.chk Default route: MaxDisk=10GB ------------------------------------------------------------------ # opt(maxcycle=50) b3lyp/gen geom=connectivity pseudo=read gfinput ------------------------------------------------------------------ 1/6=50,14=-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; 1/6=50,14=-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; 1/6=50,14=-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; ------------ Isomer 1 opt ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al -0.95086 2.47761 -0.00027 Al 0.59243 0.93443 0. Cl -0.95082 0.93443 0. Cl 0.59237 2.47762 0. Cl -1.86555 3.39229 1.82848 Cl 1.50633 0.02017 1.82935 Br -1.92551 3.4519 -1.95294 Br 1.5676 -0.04054 -1.95207 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.5432 estimate D2E/DX2 ! ! R2 R(1,4) 1.5432 estimate D2E/DX2 ! ! R3 R(1,5) 2.24 estimate D2E/DX2 ! ! R4 R(1,7) 2.39 estimate D2E/DX2 ! ! R5 R(2,3) 1.5432 estimate D2E/DX2 ! ! R6 R(2,4) 1.5432 estimate D2E/DX2 ! ! R7 R(2,6) 2.24 estimate D2E/DX2 ! ! R8 R(2,8) 2.39 estimate D2E/DX2 ! ! A1 A(3,1,4) 89.9985 estimate D2E/DX2 ! ! A2 A(3,1,5) 114.0921 estimate D2E/DX2 ! ! A3 A(3,1,7) 114.067 estimate D2E/DX2 ! ! A4 A(4,1,5) 114.0918 estimate D2E/DX2 ! ! A5 A(4,1,7) 114.0758 estimate D2E/DX2 ! ! A6 A(5,1,7) 109.5139 estimate D2E/DX2 ! ! A7 A(3,2,4) 89.9977 estimate D2E/DX2 ! ! A8 A(3,2,6) 114.0787 estimate D2E/DX2 ! ! A9 A(3,2,8) 114.0807 estimate D2E/DX2 ! ! A10 A(4,2,6) 114.0896 estimate D2E/DX2 ! ! A11 A(4,2,8) 114.0763 estimate D2E/DX2 ! ! A12 A(6,2,8) 109.5156 estimate D2E/DX2 ! ! A13 A(1,3,2) 90.0016 estimate D2E/DX2 ! ! A14 A(1,4,2) 90.0022 estimate D2E/DX2 ! ! D1 D(4,1,3,2) -0.01 estimate D2E/DX2 ! ! D2 D(5,1,3,2) -116.5703 estimate D2E/DX2 ! ! D3 D(7,1,3,2) 116.5268 estimate D2E/DX2 ! ! D4 D(3,1,4,2) 0.01 estimate D2E/DX2 ! ! D5 D(5,1,4,2) 116.5706 estimate D2E/DX2 ! ! D6 D(7,1,4,2) -116.5189 estimate D2E/DX2 ! ! D7 D(4,2,3,1) 0.01 estimate D2E/DX2 ! ! D8 D(6,2,3,1) 116.5645 estimate D2E/DX2 ! ! D9 D(8,2,3,1) -116.53 estimate D2E/DX2 ! ! D10 D(3,2,4,1) -0.01 estimate D2E/DX2 ! ! D11 D(6,2,4,1) -116.5547 estimate D2E/DX2 ! ! D12 D(8,2,4,1) 116.5339 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 50 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.950863 2.477613 -0.000270 2 13 0 0.592427 0.934426 0.000000 3 17 0 -0.950820 0.934426 0.000000 4 17 0 0.592366 2.477616 0.000000 5 17 0 -1.865550 3.392287 1.828478 6 17 0 1.506327 0.020174 1.829352 7 35 0 -1.925512 3.451897 -1.952943 8 35 0 1.567601 -0.040543 -1.952068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.182469 0.000000 3 Cl 1.543187 1.543247 0.000000 4 Cl 1.543229 1.543190 2.182397 0.000000 5 Cl 2.240000 3.927603 3.197052 3.197078 0.000000 6 Cl 3.927379 2.240000 3.196867 3.197011 4.768721 7 Br 2.390000 4.060993 3.331916 3.332104 3.782366 8 Br 4.061193 2.390000 3.332203 3.332083 6.153323 6 7 8 6 Cl 0.000000 7 Br 6.153048 0.000000 8 Br 3.782404 4.939532 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 1.091272 0.454104 0.000085 2 13 0 -1.091197 0.454111 0.000032 3 17 0 0.000107 0.454257 -1.091145 4 17 0 -0.000017 0.454228 1.091252 5 17 0 2.384606 2.283008 0.000175 6 17 0 -2.384115 2.283308 -0.000268 7 35 0 2.469611 -1.498403 -0.000120 8 35 0 -2.469921 -1.498123 0.000070 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6114551 0.3351528 0.2331221 General basis read from cards: (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 13 No pseudopotential on this center. 2 13 No pseudopotential on this center. 3 17 No pseudopotential on this center. 4 17 No pseudopotential on this center. 5 17 No pseudopotential on this center. 6 17 No pseudopotential on this center. 7 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 8 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 7 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 8 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 1000.1899262871 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= 4496. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 1.04D-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=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2351.17227492 A.U. after 14 cycles NFock= 14 Conv=0.72D-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 -- -101.62133-101.62131-101.52352-101.52352 -56.13808 Alpha occ. eigenvalues -- -56.13802 -9.61152 -9.61145 -9.45550 -9.45548 Alpha occ. eigenvalues -- -7.36494 -7.36493 -7.36449 -7.36438 -7.35852 Alpha occ. eigenvalues -- -7.35847 -7.21515 -7.21514 -7.21065 -7.21064 Alpha occ. eigenvalues -- -7.21051 -7.21051 -4.30065 -4.29961 -2.86093 Alpha occ. eigenvalues -- -2.85737 -2.85643 -2.85304 -2.83635 -2.83565 Alpha occ. eigenvalues -- -1.19051 -1.03444 -0.81781 -0.81455 -0.76738 Alpha occ. eigenvalues -- -0.76541 -0.68107 -0.67139 -0.64737 -0.61943 Alpha occ. eigenvalues -- -0.53103 -0.47293 -0.41864 -0.39478 -0.37400 Alpha occ. eigenvalues -- -0.35494 -0.34149 -0.33887 -0.33543 -0.33190 Alpha occ. eigenvalues -- -0.31234 -0.31082 -0.30729 -0.30419 Alpha virt. eigenvalues -- -0.06331 -0.00743 -0.00452 -0.00297 0.01685 Alpha virt. eigenvalues -- 0.02564 0.04037 0.04930 0.06415 0.07408 Alpha virt. eigenvalues -- 0.10008 0.13805 0.15509 0.15814 0.17091 Alpha virt. eigenvalues -- 0.20559 0.22681 0.24421 0.24496 0.26870 Alpha virt. eigenvalues -- 0.27354 0.27386 0.36582 0.37179 0.39639 Alpha virt. eigenvalues -- 0.40039 0.42506 0.43734 0.45136 0.47106 Alpha virt. eigenvalues -- 0.48532 0.53495 0.53593 0.53879 0.56988 Alpha virt. eigenvalues -- 0.57806 0.59440 0.60025 0.61610 0.65650 Alpha virt. eigenvalues -- 0.66416 0.66543 0.68222 0.69648 0.71626 Alpha virt. eigenvalues -- 0.77014 0.83593 0.84087 0.84206 0.86777 Alpha virt. eigenvalues -- 0.86812 0.87042 0.88977 0.89443 0.90497 Alpha virt. eigenvalues -- 0.95120 0.96980 1.03163 1.05277 1.09131 Alpha virt. eigenvalues -- 1.13128 1.16853 1.21794 1.29213 1.46242 Alpha virt. eigenvalues -- 1.55816 1.68956 1.69731 19.20775 19.56211 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 12.324007 -0.466353 0.318950 0.318914 0.398177 -0.020730 2 Al -0.466353 12.323981 0.318932 0.318941 -0.020740 0.398150 3 Cl 0.318950 0.318932 15.881256 -0.189243 -0.027097 -0.027109 4 Cl 0.318914 0.318941 -0.189243 15.881274 -0.027096 -0.027097 5 Cl 0.398177 -0.020740 -0.027097 -0.027096 16.965205 -0.000125 6 Cl -0.020730 0.398150 -0.027109 -0.027097 -0.000125 16.965258 7 Br 0.444564 -0.015072 -0.026221 -0.026207 -0.022549 -0.000055 8 Br -0.015083 0.444587 -0.026203 -0.026211 -0.000055 -0.022546 7 8 1 Al 0.444564 -0.015083 2 Al -0.015072 0.444587 3 Cl -0.026221 -0.026203 4 Cl -0.026207 -0.026211 5 Cl -0.022549 -0.000055 6 Cl -0.000055 -0.022546 7 Br 6.854363 -0.000246 8 Br -0.000246 6.854305 Mulliken charges: 1 1 Al -0.302445 2 Al -0.302425 3 Cl 0.776736 4 Cl 0.776725 5 Cl -0.265721 6 Cl -0.265746 7 Br -0.208577 8 Br -0.208547 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al -0.302445 2 Al -0.302425 3 Cl 0.776736 4 Cl 0.776725 5 Cl -0.265721 6 Cl -0.265746 7 Br -0.208577 8 Br -0.208547 Electronic spatial extent (au): = 2292.6198 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= 0.1217 Z= 0.0006 Tot= 0.1217 Quadrupole moment (field-independent basis, Debye-Ang): XX= -127.2548 YY= -117.6276 ZZ= -95.2904 XY= 0.0016 XZ= -0.0011 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.8639 YY= -4.2367 ZZ= 18.1006 XY= 0.0016 XZ= -0.0011 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0154 YYY= -117.7423 ZZZ= 0.0000 XYY= -0.0035 XXY= -42.8216 XXZ= 0.0001 XZZ= -0.0031 YZZ= -28.9419 YYZ= -0.0007 XYZ= -0.0029 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2499.1932 YYYY= -1466.0581 ZZZZ= -275.0241 XXXY= -0.0021 XXXZ= -0.0227 YYYX= 0.0050 YYYZ= 0.0026 ZZZX= -0.0179 ZZZY= 0.0032 XXYY= -686.4177 XXZZ= -439.7896 YYZZ= -287.0735 XXYZ= 0.0017 YYXZ= -0.0106 ZZXY= -0.0014 N-N= 1.000189926287D+03 E-N=-7.584761096807D+03 KE= 2.337833892172D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 706 LenP2D= 4496. 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 -0.723415696 0.723504386 0.007382467 2 13 0.723357201 -0.723505029 0.007654144 3 17 -0.799091579 -0.799289781 0.001152680 4 17 0.799137391 0.799285159 0.001155598 5 17 0.011844162 -0.011841835 -0.020985189 6 17 -0.011825106 0.011834704 -0.020990483 7 35 0.006786412 -0.006777626 0.012315319 8 35 -0.006792785 0.006790023 0.012315464 ------------------------------------------------------------------- Cartesian Forces: Max 0.799289781 RMS 0.440190659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.752087253 RMS 0.258964903 Search for a local minimum. Step number 1 out of a maximum of 50 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 0.18384 0.18385 0.18386 Eigenvalues --- 0.19050 0.19422 0.19938 0.25000 2.21018 Eigenvalues --- 2.34769 2.84057 2.84151 RFO step: Lambda=-6.65284378D-01 EMin= 8.88201639D-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)= 0.04063782 RMS(Int)= 0.00078129 Iteration 2 RMS(Cart)= 0.00111385 RMS(Int)= 0.00005134 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00005134 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91620 0.75209 0.00000 0.14196 0.14196 3.05816 R2 2.91628 0.75196 0.00000 0.14197 0.14197 3.05825 R3 4.23299 -0.02680 0.00000 -0.02122 -0.02122 4.21177 R4 4.51645 -0.01559 0.00000 -0.01369 -0.01369 4.50276 R5 2.91631 0.75192 0.00000 0.14197 0.14197 3.05829 R6 2.91621 0.75208 0.00000 0.14196 0.14196 3.05816 R7 4.23299 -0.02680 0.00000 -0.02121 -0.02121 4.21177 R8 4.51645 -0.01560 0.00000 -0.01369 -0.01369 4.50275 A1 1.57077 0.05842 0.00000 0.04266 0.04268 1.61345 A2 1.99128 -0.01498 0.00000 -0.01064 -0.01066 1.98062 A3 1.99084 -0.01358 0.00000 -0.00957 -0.00960 1.98125 A4 1.99128 -0.01499 0.00000 -0.01065 -0.01066 1.98061 A5 1.99100 -0.01359 0.00000 -0.00957 -0.00961 1.98139 A6 1.91138 0.00389 0.00000 0.00182 0.00167 1.91305 A7 1.57076 0.05844 0.00000 0.04266 0.04267 1.61343 A8 1.99105 -0.01497 0.00000 -0.01063 -0.01065 1.98040 A9 1.99108 -0.01360 0.00000 -0.00958 -0.00961 1.98147 A10 1.99124 -0.01498 0.00000 -0.01064 -0.01065 1.98058 A11 1.99101 -0.01360 0.00000 -0.00958 -0.00961 1.98140 A12 1.91141 0.00389 0.00000 0.00181 0.00167 1.91307 A13 1.57082 -0.05842 0.00000 -0.04266 -0.04268 1.52815 A14 1.57083 -0.05844 0.00000 -0.04266 -0.04268 1.52816 D1 -0.00017 -0.00048 0.00000 -0.00036 -0.00037 -0.00054 D2 -2.03454 -0.00958 0.00000 -0.00740 -0.00733 -2.04186 D3 2.03378 0.01046 0.00000 0.00810 0.00804 2.04182 D4 0.00017 0.00048 0.00000 0.00036 0.00037 0.00054 D5 2.03454 0.00959 0.00000 0.00741 0.00733 2.04187 D6 -2.03364 -0.01048 0.00000 -0.00812 -0.00805 -2.04169 D7 0.00017 0.00048 0.00000 0.00036 0.00037 0.00054 D8 2.03443 0.00959 0.00000 0.00740 0.00733 2.04176 D9 -2.03383 -0.01047 0.00000 -0.00811 -0.00805 -2.04188 D10 -0.00017 -0.00048 0.00000 -0.00036 -0.00037 -0.00054 D11 -2.03426 -0.00960 0.00000 -0.00741 -0.00734 -2.04160 D12 2.03390 0.01047 0.00000 0.00811 0.00804 2.04194 Item Value Threshold Converged? Maximum Force 0.752087 0.000450 NO RMS Force 0.258965 0.000300 NO Maximum Displacement 0.103265 0.001800 NO RMS Displacement 0.040495 0.001200 NO Predicted change in Energy=-3.247176D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.970982 2.497722 0.000093 2 13 0 0.612541 0.914312 0.000377 3 17 0 -1.005465 0.879782 0.000674 4 17 0 0.647004 2.532256 0.000675 5 17 0 -1.879262 3.405994 1.821491 6 17 0 1.520052 0.006466 1.822375 7 35 0 -1.942316 3.468716 -1.947011 8 35 0 1.584405 -0.057352 -1.946124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.239360 0.000000 3 Cl 1.618308 1.618375 0.000000 4 Cl 1.618355 1.618311 2.336948 0.000000 5 Cl 2.228772 3.966613 3.234292 3.234318 0.000000 6 Cl 3.966398 2.228774 3.234117 3.234256 4.807507 7 Br 2.382758 4.104217 3.372499 3.372687 3.769552 8 Br 4.104409 2.382754 3.372784 3.372657 6.179538 6 7 8 6 Cl 0.000000 7 Br 6.179275 0.000000 8 Br 3.769588 4.987076 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 1.119714 0.453192 0.000078 2 13 0 -1.119646 0.453192 0.000030 3 17 0 0.000108 0.453648 -1.168426 4 17 0 -0.000022 0.453615 1.168522 5 17 0 2.403980 2.274753 0.000172 6 17 0 -2.403527 2.275028 -0.000254 7 35 0 2.493394 -1.493738 -0.000112 8 35 0 -2.493681 -1.493482 0.000065 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6060993 0.3263396 0.2306114 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 976.8607560038 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= 4480. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 1.14D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\elm111\3rdyearinorganiccomp\Part 2\Isomer 1\elm_isomer_1_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000003 Ang= 0.00 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2351.54941333 A.U. after 13 cycles NFock= 13 Conv=0.46D-08 -V/T= 2.0067 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 706 LenP2D= 4480. 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 -0.535045599 0.535120889 0.006821319 2 13 0.534995038 -0.535123865 0.007030708 3 17 -0.582756943 -0.582917118 0.001128134 4 17 0.582795940 0.582915363 0.001131561 5 17 0.011190254 -0.011188068 -0.019399833 6 17 -0.011173078 0.011181765 -0.019405493 7 35 0.006510293 -0.006502184 0.011347066 8 35 -0.006515906 0.006513219 0.011346538 ------------------------------------------------------------------- Cartesian Forces: Max 0.582917118 RMS 0.323124305 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.550747716 RMS 0.189290050 Search for a local minimum. Step number 2 out of a maximum of 50 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 9.0239D-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)= 0.05894408 RMS(Int)= 0.02800293 Iteration 2 RMS(Cart)= 0.02589623 RMS(Int)= 0.00030711 Iteration 3 RMS(Cart)= 0.00007755 RMS(Int)= 0.00030325 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00030325 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.05816 0.55075 0.28392 0.00000 0.28392 3.34208 R2 3.05825 0.55064 0.28393 0.00000 0.28393 3.34218 R3 4.21177 -0.02497 -0.04244 0.00000 -0.04244 4.16933 R4 4.50276 -0.01458 -0.02737 0.00000 -0.02737 4.47539 R5 3.05829 0.55061 0.28394 0.00000 0.28394 3.34223 R6 3.05816 0.55074 0.28392 0.00000 0.28392 3.34208 R7 4.21177 -0.02497 -0.04243 0.00000 -0.04243 4.16935 R8 4.50275 -0.01458 -0.02739 0.00000 -0.02739 4.47537 A1 1.61345 0.02733 0.08535 0.00000 0.08543 1.69888 A2 1.98062 -0.00787 -0.02132 0.00000 -0.02141 1.95921 A3 1.98125 -0.00666 -0.01919 0.00000 -0.01939 1.96186 A4 1.98061 -0.00787 -0.02133 0.00000 -0.02142 1.95919 A5 1.98139 -0.00667 -0.01921 0.00000 -0.01941 1.96199 A6 1.91305 0.00346 0.00333 0.00000 0.00245 1.91550 A7 1.61343 0.02734 0.08535 0.00000 0.08543 1.69886 A8 1.98040 -0.00786 -0.02130 0.00000 -0.02139 1.95901 A9 1.98147 -0.00668 -0.01922 0.00000 -0.01941 1.96206 A10 1.98058 -0.00787 -0.02131 0.00000 -0.02141 1.95918 A11 1.98140 -0.00667 -0.01922 0.00000 -0.01941 1.96199 A12 1.91307 0.00346 0.00333 0.00000 0.00245 1.91552 A13 1.52815 -0.02733 -0.08535 0.00000 -0.08543 1.44272 A14 1.52816 -0.02734 -0.08535 0.00000 -0.08543 1.44273 D1 -0.00054 -0.00042 -0.00074 0.00000 -0.00080 -0.00135 D2 -2.04186 -0.00338 -0.01465 0.00000 -0.01421 -2.05608 D3 2.04182 0.00423 0.01608 0.00000 0.01571 2.05753 D4 0.00054 0.00042 0.00074 0.00000 0.00080 0.00135 D5 2.04187 0.00338 0.01466 0.00000 0.01422 2.05609 D6 -2.04169 -0.00424 -0.01611 0.00000 -0.01573 -2.05743 D7 0.00054 0.00042 0.00074 0.00000 0.00080 0.00135 D8 2.04176 0.00338 0.01465 0.00000 0.01422 2.05598 D9 -2.04188 -0.00424 -0.01609 0.00000 -0.01572 -2.05759 D10 -0.00054 -0.00042 -0.00074 0.00000 -0.00080 -0.00135 D11 -2.04160 -0.00339 -0.01468 0.00000 -0.01424 -2.05584 D12 2.04194 0.00423 0.01608 0.00000 0.01571 2.05765 Item Value Threshold Converged? Maximum Force 0.550748 0.000450 NO RMS Force 0.189290 0.000300 NO Maximum Displacement 0.213236 0.001800 NO RMS Displacement 0.080328 0.001200 NO Predicted change in Energy=-3.979690D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.005150 2.531870 0.000806 2 13 0 0.646698 0.880153 0.001115 3 17 0 -1.118305 0.766944 0.002141 4 17 0 0.759828 2.645084 0.002145 5 17 0 -1.901259 3.427983 1.806850 6 17 0 1.542077 -0.015524 1.807748 7 35 0 -1.970433 3.496864 -1.934583 8 35 0 1.612521 -0.085478 -1.933673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.335974 0.000000 3 Cl 1.768550 1.768630 0.000000 4 Cl 1.768606 1.768553 2.656086 0.000000 5 Cl 2.206315 4.030410 3.309248 3.309272 0.000000 6 Cl 4.030214 2.206323 3.309094 3.309222 4.869733 7 Br 2.368273 4.176540 3.453909 3.454095 3.742707 8 Br 4.176712 2.368261 3.454188 3.454048 6.219532 6 7 8 6 Cl 0.000000 7 Br 6.219296 0.000000 8 Br 3.742738 5.066630 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 1.168015 0.451228 0.000063 2 13 0 -1.167959 0.451217 0.000027 3 17 0 0.000109 0.452424 -1.328005 4 17 0 -0.000033 0.452386 1.328081 5 17 0 2.435059 2.257446 0.000165 6 17 0 -2.434674 2.257676 -0.000226 7 35 0 2.533192 -1.483974 -0.000096 8 35 0 -2.533438 -1.483759 0.000056 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5935494 0.3110901 0.2266989 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 936.3407279605 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= 4416. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 1.32D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\elm111\3rdyearinorganiccomp\Part 2\Isomer 1\elm_isomer_1_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000005 Ang= 0.00 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.01553667 A.U. after 13 cycles NFock= 13 Conv=0.92D-08 -V/T= 2.0080 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 706 LenP2D= 4416. 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 -0.294694470 0.294744168 0.005614145 2 13 0.294658119 -0.294749190 0.005740802 3 17 -0.296379729 -0.296479641 0.000990188 4 17 0.296406740 0.296480862 0.000993605 5 17 0.010180120 -0.010178251 -0.016103896 6 17 -0.010166735 0.010173789 -0.016110556 7 35 0.006283522 -0.006276633 0.009438919 8 35 -0.006287567 0.006284896 0.009436793 ------------------------------------------------------------------- Cartesian Forces: Max 0.296480862 RMS 0.170813484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.287378626 RMS 0.098876550 Search for a local minimum. Step number 3 out of a maximum of 50 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)= 0.08263640 RMS(Int)= 0.09281692 Iteration 2 RMS(Cart)= 0.06191939 RMS(Int)= 0.02415870 Iteration 3 RMS(Cart)= 0.02231049 RMS(Int)= 0.00088486 Iteration 4 RMS(Cart)= 0.00000605 RMS(Int)= 0.00088485 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00088485 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34208 0.28738 0.47741 0.00000 0.47741 3.81948 R2 3.34218 0.28731 0.47744 0.00000 0.47744 3.81962 R3 4.16933 -0.02145 -0.07136 0.00000 -0.07136 4.09797 R4 4.47539 -0.01283 -0.04603 0.00000 -0.04603 4.42936 R5 3.34223 0.28729 0.47745 0.00000 0.47745 3.81968 R6 3.34208 0.28738 0.47741 0.00000 0.47741 3.81949 R7 4.16935 -0.02145 -0.07134 0.00000 -0.07134 4.09801 R8 4.47537 -0.01284 -0.04605 0.00000 -0.04605 4.42931 A1 1.69888 -0.01317 0.14365 0.00000 0.14380 1.84268 A2 1.95921 0.00138 -0.03601 0.00000 -0.03631 1.92290 A3 1.96186 0.00236 -0.03260 0.00000 -0.03324 1.92862 A4 1.95919 0.00138 -0.03602 0.00000 -0.03632 1.92287 A5 1.96199 0.00235 -0.03263 0.00000 -0.03327 1.92871 A6 1.91550 0.00414 0.00412 0.00000 0.00152 1.91702 A7 1.69886 -0.01316 0.14365 0.00000 0.14379 1.84265 A8 1.95901 0.00138 -0.03597 0.00000 -0.03628 1.92273 A9 1.96206 0.00235 -0.03264 0.00000 -0.03328 1.92878 A10 1.95918 0.00137 -0.03599 0.00000 -0.03630 1.92288 A11 1.96199 0.00235 -0.03264 0.00000 -0.03327 1.92872 A12 1.91552 0.00414 0.00412 0.00000 0.00152 1.91704 A13 1.44272 0.01317 -0.14365 0.00000 -0.14380 1.29892 A14 1.44273 0.01316 -0.14365 0.00000 -0.14380 1.29893 D1 -0.00135 -0.00033 -0.00135 0.00000 -0.00155 -0.00290 D2 -2.05608 0.00458 -0.02390 0.00000 -0.02264 -2.07872 D3 2.05753 -0.00384 0.02642 0.00000 0.02536 2.08288 D4 0.00135 0.00033 0.00135 0.00000 0.00155 0.00290 D5 2.05609 -0.00458 0.02391 0.00000 0.02265 2.07874 D6 -2.05743 0.00383 -0.02646 0.00000 -0.02539 -2.08282 D7 0.00135 0.00033 0.00135 0.00000 0.00155 0.00290 D8 2.05598 -0.00458 0.02390 0.00000 0.02265 2.07862 D9 -2.05759 0.00384 -0.02643 0.00000 -0.02536 -2.08296 D10 -0.00135 -0.00033 -0.00135 0.00000 -0.00155 -0.00290 D11 -2.05584 0.00457 -0.02394 0.00000 -0.02268 -2.07852 D12 2.05765 -0.00384 0.02641 0.00000 0.02535 2.08300 Item Value Threshold Converged? Maximum Force 0.287379 0.000450 NO RMS Force 0.098877 0.000300 NO Maximum Displacement 0.376413 0.001800 NO RMS Displacement 0.134488 0.001200 NO Predicted change in Energy=-9.770337D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.043610 2.570296 0.001958 2 13 0 0.685140 0.841709 0.002303 3 17 0 -1.317494 0.567757 0.004949 4 17 0 0.958991 2.844256 0.004957 5 17 0 -1.921102 3.447812 1.780327 6 17 0 1.561967 -0.035358 1.781244 7 35 0 -2.000387 3.526869 -1.912066 8 35 0 1.642471 -0.115446 -1.911124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.444706 0.000000 3 Cl 2.021184 2.021286 0.000000 4 Cl 2.021255 2.021187 3.219446 0.000000 5 Cl 2.168553 4.092143 3.436718 3.436736 0.000000 6 Cl 4.091983 2.168572 3.436607 3.436707 4.925875 7 Br 2.343916 4.252875 3.591327 3.591498 3.694090 8 Br 4.253013 2.343892 3.591587 3.591427 6.246813 6 7 8 6 Cl 0.000000 7 Br 6.246629 0.000000 8 Br 3.694114 5.151396 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 1.222372 0.447517 0.000038 2 13 0 -1.222334 0.447490 0.000022 3 17 0 0.000114 0.450352 -1.609702 4 17 0 -0.000048 0.450299 1.609745 5 17 0 2.463080 2.226074 0.000156 6 17 0 -2.462796 2.226242 -0.000179 7 35 0 2.575606 -1.466301 -0.000071 8 35 0 -2.575790 -1.466143 0.000038 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5672173 0.2915836 0.2234455 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 882.7453413957 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 704 LenP2D= 4379. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 1.57D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\elm111\3rdyearinorganiccomp\Part 2\Isomer 1\elm_isomer_1_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000001 -0.000007 Ang= 0.00 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.31747359 A.U. after 13 cycles NFock= 13 Conv=0.57D-08 -V/T= 2.0092 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 704 LenP2D= 4379. 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 -0.117033358 0.117051720 0.003098733 2 13 0.117014572 -0.117055851 0.003161347 3 17 -0.067814726 -0.067854682 0.000685493 4 17 0.067828017 0.067856297 0.000687846 5 17 0.008884355 -0.008883099 -0.009898621 6 17 -0.008877417 0.008881947 -0.009907395 7 35 0.006427828 -0.006422791 0.006088909 8 35 -0.006429272 0.006426458 0.006083688 ------------------------------------------------------------------- Cartesian Forces: Max 0.117055851 RMS 0.055517307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.081723567 RMS 0.033256078 Search for a local minimum. Step number 4 out of a maximum of 50 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)= 0.09440468 RMS(Int)= 0.09281328 Iteration 2 RMS(Cart)= 0.05905896 RMS(Int)= 0.02416520 Iteration 3 RMS(Cart)= 0.02141934 RMS(Int)= 0.00107288 Iteration 4 RMS(Cart)= 0.00000533 RMS(Int)= 0.00107287 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00107287 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.81948 0.08172 0.47732 0.00000 0.47732 4.29680 R2 3.81962 0.08169 0.47735 0.00000 0.47735 4.29696 R3 4.09797 -0.01531 -0.07135 0.00000 -0.07135 4.02663 R4 4.42936 -0.01022 -0.04602 0.00000 -0.04602 4.38334 R5 3.81968 0.08168 0.47736 0.00000 0.47736 4.29704 R6 3.81949 0.08172 0.47732 0.00000 0.47732 4.29681 R7 4.09801 -0.01531 -0.07133 0.00000 -0.07133 4.02668 R8 4.42931 -0.01022 -0.04604 0.00000 -0.04604 4.38327 A1 1.84268 -0.04599 0.14377 0.00000 0.14383 1.98651 A2 1.92290 0.00872 -0.03630 0.00000 -0.03670 1.88620 A3 1.92862 0.00958 -0.03323 0.00000 -0.03412 1.89450 A4 1.92287 0.00872 -0.03631 0.00000 -0.03672 1.88615 A5 1.92871 0.00956 -0.03327 0.00000 -0.03416 1.89455 A6 1.91702 0.00787 0.00152 0.00000 -0.00163 1.91539 A7 1.84265 -0.04598 0.14377 0.00000 0.14382 1.98648 A8 1.92273 0.00872 -0.03627 0.00000 -0.03667 1.88606 A9 1.92878 0.00957 -0.03327 0.00000 -0.03416 1.89462 A10 1.92288 0.00871 -0.03629 0.00000 -0.03670 1.88618 A11 1.92872 0.00957 -0.03327 0.00000 -0.03416 1.89456 A12 1.91704 0.00787 0.00152 0.00000 -0.00164 1.91540 A13 1.29892 0.04598 -0.14377 0.00000 -0.14383 1.15509 A14 1.29893 0.04598 -0.14377 0.00000 -0.14383 1.15510 D1 -0.00290 -0.00023 -0.00155 0.00000 -0.00180 -0.00470 D2 -2.07872 0.01127 -0.02264 0.00000 -0.02114 -2.09986 D3 2.08288 -0.01074 0.02535 0.00000 0.02411 2.10699 D4 0.00290 0.00023 0.00155 0.00000 0.00180 0.00470 D5 2.07874 -0.01126 0.02264 0.00000 0.02115 2.09989 D6 -2.08282 0.01074 -0.02539 0.00000 -0.02414 -2.10696 D7 0.00290 0.00023 0.00155 0.00000 0.00180 0.00470 D8 2.07862 -0.01126 0.02264 0.00000 0.02115 2.09977 D9 -2.08296 0.01074 -0.02536 0.00000 -0.02411 -2.10707 D10 -0.00290 -0.00023 -0.00155 0.00000 -0.00180 -0.00470 D11 -2.07852 0.01126 -0.02268 0.00000 -0.02118 -2.09970 D12 2.08300 -0.01075 0.02535 0.00000 0.02410 2.10710 Item Value Threshold Converged? Maximum Force 0.081724 0.000450 NO RMS Force 0.033256 0.000300 NO Maximum Displacement 0.394601 0.001800 NO RMS Displacement 0.136816 0.001200 NO Predicted change in Energy=-7.985153D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.057119 2.583774 0.003047 2 13 0 0.698633 0.828213 0.003416 3 17 0 -1.526308 0.358945 0.008112 4 17 0 1.167779 3.053054 0.008126 5 17 0 -1.918151 3.444852 1.751609 6 17 0 1.559066 -0.032404 1.752536 7 35 0 -2.007371 3.533904 -1.887629 8 35 0 1.649448 -0.122442 -1.886667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.482873 0.000000 3 Cl 2.273769 2.273894 0.000000 4 Cl 2.273856 2.273772 3.810030 0.000000 5 Cl 2.130799 4.092741 3.565970 3.565978 0.000000 6 Cl 4.092618 2.130828 3.565908 3.565968 4.917555 7 Br 2.319565 4.268403 3.729024 3.729166 3.641421 8 Br 4.268504 2.319528 3.729256 3.729078 6.220161 6 7 8 6 Cl 0.000000 7 Br 6.220034 0.000000 8 Br 3.641438 5.171188 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 1.241446 0.443311 0.000014 2 13 0 -1.241427 0.443272 0.000020 3 17 0 0.000120 0.448217 -1.905008 4 17 0 -0.000063 0.448141 1.905022 5 17 0 2.458873 2.192075 0.000152 6 17 0 -2.458682 2.192190 -0.000132 7 35 0 2.585530 -1.447143 -0.000047 8 35 0 -2.585658 -1.447033 0.000018 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5353896 0.2784495 0.2244830 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 842.9319989545 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 704 LenP2D= 4303. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 1.74D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\elm111\3rdyearinorganiccomp\Part 2\Isomer 1\elm_isomer_1_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 0.000001 -0.000006 Ang= 0.00 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.35768283 A.U. after 13 cycles NFock= 13 Conv=0.48D-08 -V/T= 2.0096 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 704 LenP2D= 4303. 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 -0.060828868 0.060829251 -0.000200719 2 13 0.060821289 -0.060831108 -0.000157603 3 17 0.014623387 0.014610741 0.000459147 4 17 -0.014617317 -0.014610421 0.000460349 5 17 0.007384592 -0.007383904 -0.002456411 6 17 -0.007384215 0.007386215 -0.002467452 7 35 0.006602660 -0.006599420 0.002185529 8 35 -0.006601528 0.006598646 0.002177160 ------------------------------------------------------------------- Cartesian Forces: Max 0.060831108 RMS 0.025875490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.061200784 RMS 0.023562129 Search for a local minimum. Step number 5 out of a maximum of 50 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 0.13152 0.14428 Eigenvalues --- 0.16585 0.17088 0.17281 0.18527 0.18827 Eigenvalues --- 0.21407 0.21408 0.21460 0.21461 0.27574 Eigenvalues --- 2.17941 2.72709 2.84103 RFO step: Lambda=-6.11518481D-02 EMin= 8.88201644D-02 Quartic linear search produced a step of -0.23342. Iteration 1 RMS(Cart)= 0.12876161 RMS(Int)= 0.01019520 Iteration 2 RMS(Cart)= 0.01278537 RMS(Int)= 0.00177428 Iteration 3 RMS(Cart)= 0.00009689 RMS(Int)= 0.00177307 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00177307 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.29680 0.00943 -0.11142 0.05120 -0.06022 4.23658 R2 4.29696 0.00942 -0.11142 0.05120 -0.06023 4.23674 R3 4.02663 -0.00798 0.01665 -0.04252 -0.02587 4.00076 R4 4.38334 -0.00719 0.01074 -0.05109 -0.04035 4.34299 R5 4.29704 0.00942 -0.11143 0.05119 -0.06023 4.23681 R6 4.29681 0.00943 -0.11142 0.05120 -0.06022 4.23659 R7 4.02668 -0.00799 0.01665 -0.04255 -0.02590 4.00078 R8 4.38327 -0.00718 0.01075 -0.05106 -0.04032 4.34296 A1 1.98651 -0.06120 -0.03357 -0.18717 -0.22205 1.76445 A2 1.88620 0.01209 0.00857 0.03112 0.03658 1.92278 A3 1.89450 0.01296 0.00796 0.03429 0.03934 1.93384 A4 1.88615 0.01209 0.00857 0.03111 0.03658 1.92274 A5 1.89455 0.01295 0.00797 0.03426 0.03932 1.93387 A6 1.91539 0.01282 0.00038 0.06303 0.05972 1.97510 A7 1.98648 -0.06120 -0.03357 -0.18716 -0.22205 1.76443 A8 1.88606 0.01209 0.00856 0.03112 0.03658 1.92264 A9 1.89462 0.01295 0.00797 0.03426 0.03932 1.93394 A10 1.88618 0.01209 0.00857 0.03110 0.03656 1.92274 A11 1.89456 0.01296 0.00797 0.03429 0.03935 1.93391 A12 1.91540 0.01282 0.00038 0.06302 0.05971 1.97512 A13 1.15509 0.06120 0.03357 0.18716 0.22205 1.37713 A14 1.15510 0.06120 0.03357 0.18716 0.22205 1.37715 D1 -0.00470 -0.00016 0.00042 -0.00059 -0.00004 -0.00474 D2 -2.09986 0.01482 0.00493 0.05671 0.06174 -2.03812 D3 2.10699 -0.01454 -0.00563 -0.05522 -0.06108 2.04591 D4 0.00470 0.00016 -0.00042 0.00059 0.00004 0.00474 D5 2.09989 -0.01481 -0.00494 -0.05670 -0.06173 2.03815 D6 -2.10696 0.01454 0.00564 0.05521 0.06108 -2.04589 D7 0.00470 0.00016 -0.00042 0.00059 0.00004 0.00474 D8 2.09977 -0.01481 -0.00494 -0.05669 -0.06172 2.03806 D9 -2.10707 0.01454 0.00563 0.05523 0.06109 -2.04598 D10 -0.00470 -0.00016 0.00042 -0.00059 -0.00004 -0.00474 D11 -2.09970 0.01481 0.00494 0.05669 0.06172 -2.03798 D12 2.10710 -0.01455 -0.00563 -0.05524 -0.06109 2.04601 Item Value Threshold Converged? Maximum Force 0.061201 0.000450 NO RMS Force 0.023562 0.000300 NO Maximum Displacement 0.244781 0.001800 NO RMS Displacement 0.139785 0.001200 NO Predicted change in Energy=-3.745299D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.186651 2.713293 0.001564 2 13 0 0.828160 0.698693 0.002002 3 17 0 -1.403349 0.481895 0.006988 4 17 0 1.044820 2.930099 0.007007 5 17 0 -2.003603 3.530283 1.775619 6 17 0 1.644505 -0.117814 1.776575 7 35 0 -2.089787 3.616339 -1.909100 8 35 0 1.731882 -0.204892 -1.908106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.849224 0.000000 3 Cl 2.241902 2.242021 0.000000 4 Cl 2.241985 2.241905 3.462259 0.000000 5 Cl 2.117110 4.379783 3.575056 3.575065 0.000000 6 Cl 4.379644 2.117123 3.574983 3.575020 5.159196 7 Br 2.298213 4.547459 3.737290 3.737399 3.686731 8 Br 4.547580 2.298193 3.737504 3.737363 6.440125 6 7 8 6 Cl 0.000000 7 Br 6.439956 0.000000 8 Br 3.686745 5.404347 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 1.424627 0.446492 0.000004 2 13 0 -1.424597 0.446472 0.000023 3 17 0 0.000097 0.451723 -1.731127 4 17 0 -0.000037 0.451671 1.731132 5 17 0 2.579713 2.220732 0.000120 6 17 0 -2.579483 2.220859 -0.000109 7 35 0 2.702098 -1.463967 -0.000039 8 35 0 -2.702250 -1.463841 0.000022 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5513342 0.2609108 0.2075950 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 837.8484876288 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= 4268. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 3.18D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\elm111\3rdyearinorganiccomp\Part 2\Isomer 1\elm_isomer_1_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 -0.000002 0.000002 Ang= 0.00 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.40159772 A.U. after 11 cycles NFock= 11 Conv=0.81D-08 -V/T= 2.0096 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4268. 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 -0.030586091 0.030590951 0.000881270 2 13 0.030577739 -0.030592069 0.000907006 3 17 0.002186252 0.002171006 0.000126737 4 17 -0.002179543 -0.002170568 0.000127693 5 17 0.004637674 -0.004637196 -0.001711687 6 17 -0.004635887 0.004637336 -0.001717902 7 35 0.003780945 -0.003778807 0.000695678 8 35 -0.003781088 0.003779347 0.000691205 ------------------------------------------------------------------- Cartesian Forces: Max 0.030592069 RMS 0.012768418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023798102 RMS 0.009872847 Search for a local minimum. Step number 6 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -4.39D-02 DEPred=-3.75D-02 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 5.15D-01 DXNew= 8.4853D-01 1.5448D+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 0.08910 0.10119 0.12613 0.14475 Eigenvalues --- 0.16389 0.17088 0.17788 0.18363 0.19495 Eigenvalues --- 0.19767 0.19767 0.19827 0.19827 0.25445 Eigenvalues --- 2.37781 2.65924 2.84103 RFO step: Lambda=-2.69684879D-03 EMin= 8.88201647D-02 Quartic linear search produced a step of 1.03965. Iteration 1 RMS(Cart)= 0.11344647 RMS(Int)= 0.01271602 Iteration 2 RMS(Cart)= 0.01652178 RMS(Int)= 0.00471592 Iteration 3 RMS(Cart)= 0.00013806 RMS(Int)= 0.00471447 Iteration 4 RMS(Cart)= 0.00000032 RMS(Int)= 0.00471447 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.23658 0.00878 -0.06261 0.03139 -0.03121 4.20537 R2 4.23674 0.00877 -0.06261 0.03139 -0.03122 4.20552 R3 4.00076 -0.00501 -0.02689 -0.02290 -0.04980 3.95096 R4 4.34299 -0.00355 -0.04195 -0.02678 -0.06873 4.27426 R5 4.23681 0.00876 -0.06262 0.03139 -0.03123 4.20558 R6 4.23659 0.00878 -0.06261 0.03139 -0.03121 4.20537 R7 4.00078 -0.00502 -0.02692 -0.02290 -0.04983 3.95096 R8 4.34296 -0.00355 -0.04192 -0.02677 -0.06869 4.27427 A1 1.76445 -0.02380 -0.23086 0.00561 -0.22884 1.53561 A2 1.92278 0.00289 0.03803 -0.01499 0.01473 1.93752 A3 1.93384 0.00330 0.04090 -0.01480 0.01802 1.95186 A4 1.92274 0.00289 0.03803 -0.01500 0.01473 1.93747 A5 1.93387 0.00329 0.04088 -0.01482 0.01798 1.95185 A6 1.97510 0.00815 0.06209 0.04815 0.10152 2.07662 A7 1.76443 -0.02380 -0.23085 0.00561 -0.22884 1.53559 A8 1.92264 0.00289 0.03803 -0.01497 0.01477 1.93740 A9 1.93394 0.00329 0.04088 -0.01484 0.01797 1.95191 A10 1.92274 0.00289 0.03801 -0.01498 0.01474 1.93748 A11 1.93391 0.00330 0.04091 -0.01482 0.01800 1.95191 A12 1.97512 0.00815 0.06208 0.04814 0.10151 2.07663 A13 1.37713 0.02380 0.23085 -0.00561 0.22884 1.60598 A14 1.37715 0.02380 0.23085 -0.00561 0.22885 1.60599 D1 -0.00474 0.00000 -0.00004 0.00087 0.00107 -0.00367 D2 -2.03812 0.00764 0.06419 0.02113 0.08382 -1.95430 D3 2.04591 -0.00746 -0.06350 -0.01938 -0.08164 1.96427 D4 0.00474 0.00000 0.00004 -0.00087 -0.00107 0.00367 D5 2.03815 -0.00764 -0.06418 -0.02113 -0.08381 1.95435 D6 -2.04589 0.00746 0.06350 0.01937 0.08162 -1.96427 D7 0.00474 0.00000 0.00004 -0.00087 -0.00107 0.00367 D8 2.03806 -0.00763 -0.06416 -0.02110 -0.08377 1.95429 D9 -2.04598 0.00746 0.06351 0.01940 0.08166 -1.96433 D10 -0.00474 0.00000 -0.00004 0.00087 0.00107 -0.00367 D11 -2.03798 0.00763 0.06417 0.02108 0.08376 -1.95422 D12 2.04601 -0.00746 -0.06352 -0.01941 -0.08168 1.96433 Item Value Threshold Converged? Maximum Force 0.023798 0.000450 NO RMS Force 0.009873 0.000300 NO Maximum Displacement 0.247811 0.001800 NO RMS Displacement 0.126545 0.001200 NO Predicted change in Energy=-5.656633D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.311432 2.838049 0.000055 2 13 0 0.952930 0.573932 0.000596 3 17 0 -1.272219 0.613014 0.004395 4 17 0 0.913684 2.798970 0.004421 5 17 0 -2.051659 3.578308 1.809849 6 17 0 1.692574 -0.165831 1.810828 7 35 0 -2.134487 3.661087 -1.939306 8 35 0 1.776586 -0.249635 -1.938289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.202119 0.000000 3 Cl 2.225385 2.225496 0.000000 4 Cl 2.225463 2.225387 3.091371 0.000000 5 Cl 2.090759 4.618141 3.558112 3.558117 0.000000 6 Cl 4.618035 2.090757 3.558061 3.558065 5.295079 7 Br 2.261843 4.777645 3.716481 3.716539 3.750984 8 Br 4.777743 2.261845 3.716638 3.716546 6.584614 6 7 8 6 Cl 0.000000 7 Br 6.584467 0.000000 8 Br 3.750994 5.530844 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 1.601073 0.451576 -0.000019 2 13 0 -1.601045 0.451587 0.000030 3 17 0 0.000068 0.455678 -1.545691 4 17 0 -0.000015 0.455650 1.545680 5 17 0 2.647635 2.261544 0.000077 6 17 0 -2.647444 2.261645 -0.000064 7 35 0 2.765358 -1.487592 -0.000019 8 35 0 -2.765486 -1.487491 0.000014 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5625251 0.2523474 0.1968799 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 838.8351982680 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4257. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.19D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\elm111\3rdyearinorganiccomp\Part 2\Isomer 1\elm_isomer_1_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 -0.000002 -0.000003 Ang= 0.00 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41171418 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0095 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4257. 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 -0.009631701 0.009638775 0.001924413 2 13 0.009624392 -0.009638797 0.001931104 3 17 -0.017853006 -0.017869697 -0.000071644 4 17 0.017859522 0.017869700 -0.000070667 5 17 -0.000246752 0.000246764 0.002297642 6 17 0.000248089 -0.000247500 0.002298428 7 35 -0.001088777 0.001089502 -0.004155730 8 35 0.001088234 -0.001088748 -0.004153547 ------------------------------------------------------------------- Cartesian Forces: Max 0.017869700 RMS 0.008428792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014359346 RMS 0.005680866 Search for a local minimum. Step number 7 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -1.01D-02 DEPred=-5.66D-03 R= 1.79D+00 TightC=F SS= 1.41D+00 RLast= 5.53D-01 DXNew= 1.4270D+00 1.6576D+00 Trust test= 1.79D+00 RLast= 5.53D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08882 0.08987 0.10117 0.11554 0.15475 Eigenvalues --- 0.16194 0.17088 0.17847 0.17848 0.17900 Eigenvalues --- 0.17900 0.17988 0.20155 0.20414 0.24540 Eigenvalues --- 2.53252 2.56068 2.84103 RFO step: Lambda=-4.52206251D-03 EMin= 8.88201647D-02 Quartic linear search produced a step of -0.23224. Iteration 1 RMS(Cart)= 0.03202180 RMS(Int)= 0.00082163 Iteration 2 RMS(Cart)= 0.00090308 RMS(Int)= 0.00066725 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00066725 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.20537 0.01436 0.00725 0.07795 0.08520 4.29057 R2 4.20552 0.01435 0.00725 0.07796 0.08521 4.29072 R3 3.95096 0.00216 0.01156 -0.00659 0.00498 3.95594 R4 4.27426 0.00436 0.01596 0.01777 0.03374 4.30800 R5 4.20558 0.01434 0.00725 0.07796 0.08521 4.29079 R6 4.20537 0.01436 0.00725 0.07795 0.08520 4.29058 R7 3.95096 0.00217 0.01157 -0.00659 0.00498 3.95594 R8 4.27427 0.00435 0.01595 0.01776 0.03372 4.30798 A1 1.53561 0.00687 0.05315 -0.00820 0.04555 1.58116 A2 1.93752 -0.00181 -0.00342 -0.00765 -0.00990 1.92762 A3 1.95186 -0.00197 -0.00418 -0.00712 -0.01016 1.94170 A4 1.93747 -0.00181 -0.00342 -0.00766 -0.00990 1.92757 A5 1.95185 -0.00197 -0.00418 -0.00714 -0.01017 1.94169 A6 2.07662 0.00177 -0.02358 0.02687 0.00406 2.08068 A7 1.53559 0.00687 0.05315 -0.00820 0.04555 1.58115 A8 1.93740 -0.00181 -0.00343 -0.00763 -0.00989 1.92752 A9 1.95191 -0.00197 -0.00417 -0.00715 -0.01017 1.94173 A10 1.93748 -0.00181 -0.00342 -0.00765 -0.00989 1.92759 A11 1.95191 -0.00197 -0.00418 -0.00714 -0.01017 1.94174 A12 2.07663 0.00177 -0.02358 0.02687 0.00406 2.08069 A13 1.60598 -0.00687 -0.05315 0.00820 -0.04555 1.56042 A14 1.60599 -0.00687 -0.05315 0.00820 -0.04555 1.56044 D1 -0.00367 0.00006 -0.00025 0.00027 0.00000 -0.00368 D2 -1.95430 -0.00053 -0.01947 0.01268 -0.00631 -1.96061 D3 1.96427 0.00055 0.01896 -0.01184 0.00668 1.97095 D4 0.00367 -0.00006 0.00025 -0.00027 0.00000 0.00368 D5 1.95435 0.00053 0.01946 -0.01268 0.00631 1.96066 D6 -1.96427 -0.00055 -0.01895 0.01182 -0.00669 -1.97097 D7 0.00367 -0.00006 0.00025 -0.00027 0.00000 0.00368 D8 1.95429 0.00053 0.01945 -0.01267 0.00632 1.96061 D9 -1.96433 -0.00055 -0.01896 0.01184 -0.00668 -1.97101 D10 -0.00367 0.00006 -0.00025 0.00027 0.00000 -0.00368 D11 -1.95422 -0.00053 -0.01945 0.01265 -0.00633 -1.96054 D12 1.96433 0.00055 0.01897 -0.01185 0.00668 1.97100 Item Value Threshold Converged? Maximum Force 0.014359 0.000450 NO RMS Force 0.005681 0.000300 NO Maximum Displacement 0.091019 0.001800 NO RMS Displacement 0.032356 0.001200 NO Predicted change in Energy=-3.424921D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.308677 2.835287 0.003344 2 13 0 0.950172 0.576692 0.003893 3 17 0 -1.320381 0.564849 0.007777 4 17 0 0.961841 2.847133 0.007807 5 17 0 -2.047225 3.573867 1.817548 6 17 0 1.688153 -0.161396 1.818530 7 35 0 -2.135423 3.662040 -1.953690 8 35 0 1.777516 -0.250577 -1.952660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.194316 0.000000 3 Cl 2.270473 2.270587 0.000000 4 Cl 2.270553 2.270475 3.227593 0.000000 5 Cl 2.093392 4.610509 3.585772 3.585775 0.000000 6 Cl 4.610424 2.093394 3.585741 3.585735 5.282542 7 Br 2.279695 4.782510 3.755561 3.755607 3.773300 8 Br 4.782583 2.279687 3.755689 3.755604 6.593139 6 7 8 6 Cl 0.000000 7 Br 6.593030 0.000000 8 Br 3.773303 5.533504 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 1.597167 0.458191 -0.000026 2 13 0 -1.597149 0.458192 0.000033 3 17 0 0.000061 0.462377 -1.613804 4 17 0 -0.000017 0.462351 1.613789 5 17 0 2.641343 2.272574 0.000067 6 17 0 -2.641199 2.272650 -0.000050 7 35 0 2.766703 -1.498642 -0.000011 8 35 0 -2.766801 -1.498563 0.000008 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5475953 0.2506927 0.1962977 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 830.0416840905 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4240. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.16D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\elm111\3rdyearinorganiccomp\Part 2\Isomer 1\elm_isomer_1_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000003 Ang= 0.00 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41563985 A.U. after 11 cycles NFock= 11 Conv=0.32D-08 -V/T= 2.0096 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4240. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.005828605 0.005834044 -0.001063392 2 13 0.005823034 -0.005834281 -0.001055872 3 17 -0.004128333 -0.004140405 -0.000196583 4 17 0.004133873 0.004140502 -0.000196042 5 17 0.000369749 -0.000369874 0.001107897 6 17 -0.000369062 0.000369516 0.001107191 7 35 0.000901028 -0.000900540 0.000149077 8 35 -0.000901685 0.000901039 0.000147725 ------------------------------------------------------------------- Cartesian Forces: Max 0.005834281 RMS 0.002979011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004350802 RMS 0.001675925 Search for a local minimum. Step number 8 out of a maximum of 50 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= -3.93D-03 DEPred=-3.42D-03 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 2.02D-01 DXNew= 2.4000D+00 6.0628D-01 Trust test= 1.15D+00 RLast= 2.02D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08707 0.08882 0.09766 0.10128 0.13989 Eigenvalues --- 0.15905 0.17088 0.17241 0.18204 0.18204 Eigenvalues --- 0.18258 0.18258 0.19888 0.20267 0.24493 Eigenvalues --- 2.51929 2.59184 2.84103 RFO step: Lambda=-6.65837218D-04 EMin= 8.70680864D-02 Quartic linear search produced a step of 0.29921. Iteration 1 RMS(Cart)= 0.01390577 RMS(Int)= 0.00010297 Iteration 2 RMS(Cart)= 0.00010439 RMS(Int)= 0.00002288 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002288 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.29057 0.00435 0.02549 0.02275 0.04825 4.33882 R2 4.29072 0.00434 0.02550 0.02275 0.04825 4.33897 R3 3.95594 0.00070 0.00149 -0.00061 0.00088 3.95682 R4 4.30800 -0.00078 0.01009 -0.02335 -0.01325 4.29475 R5 4.29079 0.00434 0.02550 0.02275 0.04824 4.33903 R6 4.29058 0.00435 0.02549 0.02275 0.04825 4.33882 R7 3.95594 0.00070 0.00149 -0.00061 0.00088 3.95682 R8 4.30798 -0.00078 0.01009 -0.02333 -0.01325 4.29474 A1 1.58116 -0.00041 0.01363 -0.01911 -0.00550 1.57567 A2 1.92762 -0.00045 -0.00296 -0.00273 -0.00573 1.92189 A3 1.94170 -0.00069 -0.00304 -0.00405 -0.00713 1.93457 A4 1.92757 -0.00045 -0.00296 -0.00273 -0.00573 1.92184 A5 1.94169 -0.00069 -0.00304 -0.00406 -0.00715 1.93454 A6 2.08068 0.00200 0.00121 0.02179 0.02296 2.10365 A7 1.58115 -0.00041 0.01363 -0.01911 -0.00550 1.57565 A8 1.92752 -0.00045 -0.00296 -0.00271 -0.00570 1.92181 A9 1.94173 -0.00069 -0.00304 -0.00408 -0.00716 1.93457 A10 1.92759 -0.00045 -0.00296 -0.00272 -0.00572 1.92187 A11 1.94174 -0.00069 -0.00304 -0.00406 -0.00715 1.93459 A12 2.08069 0.00200 0.00121 0.02178 0.02296 2.10365 A13 1.56042 0.00041 -0.01363 0.01911 0.00550 1.56593 A14 1.56044 0.00041 -0.01363 0.01911 0.00550 1.56594 D1 -0.00368 0.00014 0.00000 0.00114 0.00113 -0.00254 D2 -1.96061 0.00086 -0.00189 0.01230 0.01040 -1.95021 D3 1.97095 -0.00091 0.00200 -0.01216 -0.01015 1.96080 D4 0.00368 -0.00014 0.00000 -0.00114 -0.00113 0.00254 D5 1.96066 -0.00086 0.00189 -0.01230 -0.01040 1.95025 D6 -1.97097 0.00091 -0.00200 0.01215 0.01014 -1.96083 D7 0.00368 -0.00014 0.00000 -0.00114 -0.00113 0.00254 D8 1.96061 -0.00086 0.00189 -0.01228 -0.01039 1.95022 D9 -1.97101 0.00091 -0.00200 0.01217 0.01016 -1.96085 D10 -0.00368 0.00014 0.00000 0.00114 0.00113 -0.00254 D11 -1.96054 0.00086 -0.00189 0.01228 0.01038 -1.95017 D12 1.97100 -0.00091 0.00200 -0.01218 -0.01017 1.96083 Item Value Threshold Converged? Maximum Force 0.004351 0.000450 NO RMS Force 0.001676 0.000300 NO Maximum Displacement 0.029995 0.001800 NO RMS Displacement 0.013869 0.001200 NO Predicted change in Energy=-4.984766D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.324550 2.851153 0.002578 2 13 0 0.966042 0.560824 0.003159 3 17 0 -1.330066 0.555159 0.005772 4 17 0 0.971524 2.856821 0.005808 5 17 0 -2.048944 3.575570 1.828699 6 17 0 1.689888 -0.163108 1.829690 7 35 0 -2.132349 3.658990 -1.962095 8 35 0 1.774431 -0.247514 -1.961061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.239200 0.000000 3 Cl 2.296003 2.296116 0.000000 4 Cl 2.296084 2.296005 3.254991 0.000000 5 Cl 2.093858 4.638042 3.600379 3.600383 0.000000 6 Cl 4.637989 2.093860 3.600375 3.600356 5.287398 7 Br 2.272682 4.802175 3.761639 3.761668 3.792629 8 Br 4.802219 2.272677 3.761731 3.761666 6.602761 6 7 8 6 Cl 0.000000 7 Br 6.602693 0.000000 8 Br 3.792634 5.524826 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 1.619605 0.459248 -0.000035 2 13 0 -1.619596 0.459251 0.000037 3 17 0 0.000048 0.462180 -1.627505 4 17 0 -0.000015 0.462162 1.627485 5 17 0 2.643744 2.285550 0.000047 6 17 0 -2.643654 2.285600 -0.000030 7 35 0 2.762382 -1.505222 -0.000001 8 35 0 -2.762445 -1.505173 0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5414968 0.2501824 0.1956673 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 825.6678741697 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.46D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\elm111\3rdyearinorganiccomp\Part 2\Isomer 1\elm_isomer_1_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000003 Ang= 0.00 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41622556 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000682865 0.000687611 0.000485021 2 13 0.000678032 -0.000687512 0.000488172 3 17 -0.000037143 -0.000046718 -0.000077683 4 17 0.000042052 0.000046707 -0.000077427 5 17 0.000277511 -0.000277746 0.000359713 6 17 -0.000277231 0.000277510 0.000358933 7 35 0.000082257 -0.000082115 -0.000768231 8 35 -0.000082613 0.000082262 -0.000768498 ------------------------------------------------------------------- Cartesian Forces: Max 0.000768498 RMS 0.000415268 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000991375 RMS 0.000396055 Search for a local minimum. Step number 9 out of a maximum of 50 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= -5.86D-04 DEPred=-4.98D-04 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 1.10D-01 DXNew= 2.4000D+00 3.2895D-01 Trust test= 1.18D+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 --- 0.07228 0.08882 0.09598 0.10124 0.13420 Eigenvalues --- 0.16009 0.17088 0.17207 0.18136 0.18136 Eigenvalues --- 0.18183 0.18183 0.19988 0.20329 0.24998 Eigenvalues --- 2.53096 2.59439 2.84103 RFO step: Lambda=-4.01912155D-05 EMin= 7.22848778D-02 Quartic linear search produced a step of 0.13669. Iteration 1 RMS(Cart)= 0.00529374 RMS(Int)= 0.00001908 Iteration 2 RMS(Cart)= 0.00001566 RMS(Int)= 0.00001002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.33882 0.00019 0.00659 -0.00028 0.00632 4.34513 R2 4.33897 0.00018 0.00659 -0.00028 0.00631 4.34528 R3 3.95682 0.00012 0.00012 0.00013 0.00025 3.95707 R4 4.29475 0.00061 -0.00181 0.00866 0.00685 4.30160 R5 4.33903 0.00018 0.00659 -0.00028 0.00631 4.34534 R6 4.33882 0.00019 0.00659 -0.00028 0.00632 4.34514 R7 3.95682 0.00012 0.00012 0.00013 0.00025 3.95707 R8 4.29474 0.00061 -0.00181 0.00866 0.00685 4.30159 A1 1.57567 -0.00026 -0.00075 -0.00370 -0.00446 1.57120 A2 1.92189 -0.00025 -0.00078 -0.00119 -0.00198 1.91991 A3 1.93457 -0.00030 -0.00098 -0.00137 -0.00236 1.93221 A4 1.92184 -0.00025 -0.00078 -0.00118 -0.00198 1.91986 A5 1.93454 -0.00030 -0.00098 -0.00137 -0.00236 1.93218 A6 2.10365 0.00099 0.00314 0.00603 0.00917 2.11282 A7 1.57565 -0.00026 -0.00075 -0.00370 -0.00446 1.57119 A8 1.92181 -0.00025 -0.00078 -0.00118 -0.00197 1.91984 A9 1.93457 -0.00030 -0.00098 -0.00138 -0.00237 1.93220 A10 1.92187 -0.00025 -0.00078 -0.00118 -0.00198 1.91990 A11 1.93459 -0.00030 -0.00098 -0.00137 -0.00237 1.93222 A12 2.10365 0.00099 0.00314 0.00603 0.00917 2.11283 A13 1.56593 0.00026 0.00075 0.00370 0.00446 1.57039 A14 1.56594 0.00026 0.00075 0.00370 0.00446 1.57040 D1 -0.00254 0.00005 0.00015 0.00036 0.00052 -0.00203 D2 -1.95021 0.00046 0.00142 0.00328 0.00469 -1.94552 D3 1.96080 -0.00043 -0.00139 -0.00287 -0.00425 1.95655 D4 0.00254 -0.00005 -0.00015 -0.00036 -0.00052 0.00203 D5 1.95025 -0.00046 -0.00142 -0.00328 -0.00469 1.94556 D6 -1.96083 0.00043 0.00139 0.00287 0.00425 -1.95658 D7 0.00254 -0.00005 -0.00015 -0.00036 -0.00052 0.00203 D8 1.95022 -0.00045 -0.00142 -0.00328 -0.00468 1.94554 D9 -1.96085 0.00043 0.00139 0.00288 0.00425 -1.95660 D10 -0.00254 0.00005 0.00015 0.00036 0.00052 -0.00203 D11 -1.95017 0.00045 0.00142 0.00327 0.00468 -1.94549 D12 1.96083 -0.00044 -0.00139 -0.00288 -0.00426 1.95657 Item Value Threshold Converged? Maximum Force 0.000991 0.000450 NO RMS Force 0.000396 0.000300 NO Maximum Displacement 0.013806 0.001800 NO RMS Displacement 0.005292 0.001200 NO Predicted change in Energy=-2.769143D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.328785 2.855388 0.003593 2 13 0 0.970277 0.556589 0.004187 3 17 0 -1.329178 0.556045 0.006202 4 17 0 0.970638 2.855936 0.006240 5 17 0 -2.047251 3.573869 1.834548 6 17 0 1.688201 -0.161412 1.835543 7 35 0 -2.131529 3.658179 -1.969401 8 35 0 1.773604 -0.246698 -1.968362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.251179 0.000000 3 Cl 2.299345 2.299456 0.000000 4 Cl 2.299425 2.299347 3.252484 0.000000 5 Cl 2.093992 4.643240 3.600798 3.600805 0.000000 6 Cl 4.643203 2.093993 3.600807 3.600782 5.282606 7 Br 2.276308 4.810001 3.764308 3.764331 3.805816 8 Br 4.810028 2.276303 3.764380 3.764325 6.607405 6 7 8 6 Cl 0.000000 7 Br 6.607360 0.000000 8 Br 3.805819 5.522512 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 1.625591 0.461923 -0.000037 2 13 0 -1.625588 0.461925 0.000039 3 17 0 0.000042 0.464261 -1.626251 4 17 0 -0.000015 0.464248 1.626233 5 17 0 2.641333 2.293062 0.000036 6 17 0 -2.641274 2.293096 -0.000022 7 35 0 2.761235 -1.510865 0.000004 8 35 0 -2.761277 -1.510831 -0.000002 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5385732 0.2503225 0.1953265 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 824.9748771887 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.54D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\elm111\3rdyearinorganiccomp\Part 2\Isomer 1\elm_isomer_1_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000002 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.41625411 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= 4230. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000086474 0.000091113 -0.000233513 2 13 0.000081915 -0.000091061 -0.000231372 3 17 0.000144257 0.000135223 -0.000094435 4 17 -0.000139594 -0.000135226 -0.000094267 5 17 0.000165816 -0.000166017 0.000058736 6 17 -0.000165559 0.000165788 0.000058302 7 35 0.000303359 -0.000303323 0.000268582 8 35 -0.000303720 0.000303502 0.000267967 ------------------------------------------------------------------- Cartesian Forces: Max 0.000303720 RMS 0.000189588 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000472518 RMS 0.000235211 Search for a local minimum. Step number 10 out of a maximum of 50 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= -2.85D-05 DEPred=-2.77D-05 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 2.65D-02 DXNew= 2.4000D+00 7.9413D-02 Trust test= 1.03D+00 RLast= 2.65D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.05798 0.08882 0.10120 0.11897 0.13233 Eigenvalues --- 0.16065 0.17088 0.17167 0.18091 0.18091 Eigenvalues --- 0.18135 0.18135 0.20081 0.20362 0.25046 Eigenvalues --- 2.53509 2.59305 2.84103 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-4.23665842D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.01112 -0.01112 Iteration 1 RMS(Cart)= 0.00269806 RMS(Int)= 0.00000242 Iteration 2 RMS(Cart)= 0.00000262 RMS(Int)= 0.00000038 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34513 -0.00026 0.00007 0.00018 0.00025 4.34538 R2 4.34528 -0.00026 0.00007 0.00017 0.00024 4.34553 R3 3.95707 -0.00006 0.00000 -0.00026 -0.00026 3.95681 R4 4.30160 -0.00045 0.00008 -0.00358 -0.00351 4.29809 R5 4.34534 -0.00027 0.00007 0.00017 0.00024 4.34559 R6 4.34514 -0.00026 0.00007 0.00018 0.00025 4.34538 R7 3.95707 -0.00006 0.00000 -0.00027 -0.00026 3.95681 R8 4.30159 -0.00045 0.00008 -0.00358 -0.00351 4.29808 A1 1.57120 0.00024 -0.00005 0.00014 0.00009 1.57129 A2 1.91991 -0.00016 -0.00002 -0.00094 -0.00096 1.91895 A3 1.93221 -0.00024 -0.00003 -0.00142 -0.00144 1.93077 A4 1.91986 -0.00016 -0.00002 -0.00093 -0.00096 1.91891 A5 1.93218 -0.00024 -0.00003 -0.00142 -0.00144 1.93073 A6 2.11282 0.00047 0.00010 0.00351 0.00361 2.11643 A7 1.57119 0.00024 -0.00005 0.00014 0.00009 1.57128 A8 1.91984 -0.00016 -0.00002 -0.00093 -0.00095 1.91889 A9 1.93220 -0.00024 -0.00003 -0.00142 -0.00145 1.93075 A10 1.91990 -0.00016 -0.00002 -0.00093 -0.00095 1.91894 A11 1.93222 -0.00024 -0.00003 -0.00142 -0.00145 1.93078 A12 2.11283 0.00047 0.00010 0.00351 0.00361 2.11643 A13 1.57039 -0.00024 0.00005 -0.00014 -0.00009 1.57030 A14 1.57040 -0.00024 0.00005 -0.00014 -0.00009 1.57031 D1 -0.00203 0.00006 0.00001 0.00047 0.00048 -0.00155 D2 -1.94552 0.00015 0.00005 0.00155 0.00160 -1.94391 D3 1.95655 -0.00014 -0.00005 -0.00122 -0.00127 1.95528 D4 0.00203 -0.00006 -0.00001 -0.00047 -0.00048 0.00155 D5 1.94556 -0.00015 -0.00005 -0.00155 -0.00161 1.94395 D6 -1.95658 0.00014 0.00005 0.00122 0.00127 -1.95531 D7 0.00203 -0.00006 -0.00001 -0.00047 -0.00048 0.00155 D8 1.94554 -0.00015 -0.00005 -0.00155 -0.00160 1.94394 D9 -1.95660 0.00014 0.00005 0.00123 0.00127 -1.95532 D10 -0.00203 0.00006 0.00001 0.00047 0.00048 -0.00155 D11 -1.94549 0.00015 0.00005 0.00155 0.00160 -1.94389 D12 1.95657 -0.00014 -0.00005 -0.00123 -0.00128 1.95529 Item Value Threshold Converged? Maximum Force 0.000473 0.000450 NO RMS Force 0.000235 0.000300 YES Maximum Displacement 0.006087 0.001800 NO RMS Displacement 0.002698 0.001200 NO Predicted change in Energy=-5.116859D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.328799 2.855403 0.003431 2 13 0 0.970291 0.556575 0.004031 3 17 0 -1.329293 0.555928 0.005496 4 17 0 0.970754 2.856052 0.005535 5 17 0 -2.044936 3.571549 1.836054 6 17 0 1.685890 -0.159096 1.837050 7 35 0 -2.128313 3.654968 -1.970043 8 35 0 1.770383 -0.243484 -1.969005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.251219 0.000000 3 Cl 2.299475 2.299585 0.000000 4 Cl 2.299554 2.299478 3.252813 0.000000 5 Cl 2.093854 4.640902 3.599591 3.599600 0.000000 6 Cl 4.640873 2.093854 3.599608 3.599581 5.276056 7 Br 2.274452 4.806075 3.761015 3.761037 3.807924 8 Br 4.806093 2.274448 3.761078 3.761029 6.602243 6 7 8 6 Cl 0.000000 7 Br 6.602211 0.000000 8 Br 3.807928 5.513417 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 1.625609 0.461897 -0.000038 2 13 0 -1.625609 0.461899 0.000040 3 17 0 0.000038 0.463688 -1.626415 4 17 0 -0.000016 0.463678 1.626397 5 17 0 2.638049 2.294706 0.000030 6 17 0 -2.638007 2.294732 -0.000017 7 35 0 2.756693 -1.511369 0.000006 8 35 0 -2.756724 -1.511345 -0.000004 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5381332 0.2509601 0.1956620 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 825.1976263916 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.54D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\elm111\3rdyearinorganiccomp\Part 2\Isomer 1\elm_isomer_1_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.41626107 A.U. after 7 cycles NFock= 7 Conv=0.53D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000196004 -0.000191444 0.000095453 2 13 -0.000200512 0.000191510 0.000096743 3 17 0.000133104 0.000124271 -0.000059332 4 17 -0.000128589 -0.000124284 -0.000059211 5 17 0.000090121 -0.000090272 0.000051597 6 17 -0.000089926 0.000090118 0.000051307 7 35 0.000066367 -0.000066343 -0.000088145 8 35 -0.000066569 0.000066443 -0.000088412 ------------------------------------------------------------------- Cartesian Forces: Max 0.000200512 RMS 0.000114309 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000263176 RMS 0.000147368 Search for a local minimum. Step number 11 out of a maximum of 50 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= -6.95D-06 DEPred=-5.12D-06 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 8.98D-03 DXNew= 2.4000D+00 2.6948D-02 Trust test= 1.36D+00 RLast= 8.98D-03 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.05621 0.08882 0.10158 0.11563 0.13720 Eigenvalues --- 0.16075 0.16141 0.17088 0.17584 0.18088 Eigenvalues --- 0.18088 0.18131 0.18131 0.20246 0.20368 Eigenvalues --- 2.53545 2.59311 2.84103 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 RFO step: Lambda=-2.17225498D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.55493 -0.52289 -0.03203 Iteration 1 RMS(Cart)= 0.00352438 RMS(Int)= 0.00000238 Iteration 2 RMS(Cart)= 0.00000240 RMS(Int)= 0.00000038 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34538 -0.00024 0.00034 -0.00183 -0.00149 4.34389 R2 4.34553 -0.00024 0.00034 -0.00184 -0.00150 4.34403 R3 3.95681 -0.00002 -0.00014 0.00014 0.00000 3.95681 R4 4.29809 0.00003 -0.00173 0.00150 -0.00023 4.29786 R5 4.34559 -0.00024 0.00034 -0.00184 -0.00150 4.34408 R6 4.34538 -0.00024 0.00034 -0.00183 -0.00149 4.34389 R7 3.95681 -0.00002 -0.00014 0.00014 0.00000 3.95681 R8 4.29808 0.00003 -0.00173 0.00150 -0.00023 4.29786 A1 1.57129 0.00022 -0.00009 0.00124 0.00115 1.57244 A2 1.91895 -0.00011 -0.00060 -0.00055 -0.00115 1.91780 A3 1.93077 -0.00014 -0.00088 -0.00078 -0.00165 1.92911 A4 1.91891 -0.00011 -0.00059 -0.00055 -0.00114 1.91776 A5 1.93073 -0.00014 -0.00088 -0.00078 -0.00165 1.92908 A6 2.11643 0.00026 0.00230 0.00132 0.00362 2.12005 A7 1.57128 0.00022 -0.00009 0.00124 0.00115 1.57243 A8 1.91889 -0.00011 -0.00059 -0.00054 -0.00114 1.91776 A9 1.93075 -0.00014 -0.00088 -0.00078 -0.00166 1.92908 A10 1.91894 -0.00011 -0.00059 -0.00055 -0.00114 1.91780 A11 1.93078 -0.00014 -0.00088 -0.00078 -0.00166 1.92912 A12 2.11643 0.00026 0.00230 0.00132 0.00362 2.12005 A13 1.57030 -0.00022 0.00009 -0.00124 -0.00115 1.56915 A14 1.57031 -0.00022 0.00009 -0.00124 -0.00115 1.56916 D1 -0.00155 0.00004 0.00028 0.00039 0.00067 -0.00089 D2 -1.94391 0.00008 0.00104 0.00057 0.00161 -1.94230 D3 1.95528 -0.00005 -0.00084 -0.00007 -0.00091 1.95437 D4 0.00155 -0.00004 -0.00028 -0.00039 -0.00067 0.00089 D5 1.94395 -0.00008 -0.00104 -0.00057 -0.00161 1.94234 D6 -1.95531 0.00005 0.00084 0.00007 0.00091 -1.95441 D7 0.00155 -0.00004 -0.00028 -0.00039 -0.00067 0.00089 D8 1.94394 -0.00008 -0.00104 -0.00057 -0.00160 1.94233 D9 -1.95532 0.00005 0.00084 0.00007 0.00091 -1.95441 D10 -0.00155 0.00004 0.00028 0.00039 0.00067 -0.00089 D11 -1.94389 0.00008 0.00104 0.00056 0.00160 -1.94229 D12 1.95529 -0.00005 -0.00085 -0.00007 -0.00092 1.95438 Item Value Threshold Converged? Maximum Force 0.000263 0.000450 YES RMS Force 0.000147 0.000300 YES Maximum Displacement 0.006655 0.001800 NO RMS Displacement 0.003525 0.001200 NO Predicted change in Energy=-3.338834D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.327742 2.854348 0.003604 2 13 0 0.969235 0.557631 0.004213 3 17 0 -1.329555 0.555664 0.004906 4 17 0 0.971019 2.856317 0.004948 5 17 0 -2.041434 3.568039 1.838138 6 17 0 1.682392 -0.155592 1.839136 7 35 0 -2.124799 3.651459 -1.971718 8 35 0 1.766861 -0.239970 -1.970678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.248232 0.000000 3 Cl 2.298685 2.298791 0.000000 4 Cl 2.298762 2.298687 3.253559 0.000000 5 Cl 2.093854 4.635727 3.597487 3.597500 0.000000 6 Cl 4.635712 2.093854 3.597514 3.597484 5.266148 7 Br 2.274331 4.800950 3.758111 3.758130 3.811681 8 Br 4.800955 2.274329 3.758159 3.758119 6.596297 6 7 8 6 Cl 0.000000 7 Br 6.596282 0.000000 8 Br 3.811685 5.503475 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 1.624114 0.462451 -0.000037 2 13 0 -1.624118 0.462452 0.000040 3 17 0 0.000034 0.463473 -1.626787 4 17 0 -0.000016 0.463467 1.626772 5 17 0 2.633084 2.297173 0.000021 6 17 0 -2.633064 2.297187 -0.000012 7 35 0 2.751730 -1.512660 0.000009 8 35 0 -2.751746 -1.512649 -0.000007 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5372714 0.2517508 0.1960406 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 825.5606206276 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.51D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\elm111\3rdyearinorganiccomp\Part 2\Isomer 1\elm_isomer_1_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.41626517 A.U. after 7 cycles NFock= 7 Conv=0.79D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000142674 -0.000138195 0.000099777 2 13 -0.000146983 0.000138217 0.000100292 3 17 0.000048374 0.000039803 -0.000035904 4 17 -0.000044104 -0.000039828 -0.000035844 5 17 0.000019821 -0.000019900 -0.000000207 6 17 -0.000019700 0.000019838 -0.000000326 7 35 -0.000019833 0.000019836 -0.000063867 8 35 0.000019752 -0.000019771 -0.000063921 ------------------------------------------------------------------- Cartesian Forces: Max 0.000146983 RMS 0.000071154 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000097382 RMS 0.000052649 Search for a local minimum. Step number 12 out of a maximum of 50 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= -4.10D-06 DEPred=-3.34D-06 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 8.49D-03 DXNew= 2.4000D+00 2.5481D-02 Trust test= 1.23D+00 RLast= 8.49D-03 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.05666 0.08495 0.08882 0.10938 0.13940 Eigenvalues --- 0.14313 0.16078 0.17088 0.17461 0.18094 Eigenvalues --- 0.18094 0.18134 0.18135 0.20168 0.20371 Eigenvalues --- 2.53503 2.59347 2.84103 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 RFO step: Lambda=-3.03685812D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.55954 -0.86105 0.24845 0.05307 Iteration 1 RMS(Cart)= 0.00121410 RMS(Int)= 0.00000093 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000090 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34389 -0.00009 -0.00125 0.00006 -0.00119 4.34270 R2 4.34403 -0.00009 -0.00125 0.00006 -0.00119 4.34284 R3 3.95681 -0.00001 0.00007 -0.00010 -0.00003 3.95678 R4 4.29786 0.00007 0.00057 0.00001 0.00058 4.29844 R5 4.34408 -0.00010 -0.00125 0.00006 -0.00119 4.34289 R6 4.34389 -0.00009 -0.00125 0.00006 -0.00119 4.34270 R7 3.95681 -0.00001 0.00007 -0.00010 -0.00003 3.95678 R8 4.29786 0.00007 0.00057 0.00001 0.00058 4.29844 A1 1.57244 0.00010 0.00085 0.00005 0.00091 1.57335 A2 1.91780 -0.00003 -0.00025 -0.00002 -0.00027 1.91754 A3 1.92911 -0.00003 -0.00037 0.00000 -0.00037 1.92874 A4 1.91776 -0.00003 -0.00025 -0.00002 -0.00026 1.91750 A5 1.92908 -0.00003 -0.00037 0.00000 -0.00037 1.92871 A6 2.12005 0.00003 0.00045 0.00001 0.00046 2.12050 A7 1.57243 0.00010 0.00085 0.00005 0.00091 1.57333 A8 1.91776 -0.00003 -0.00024 -0.00002 -0.00026 1.91749 A9 1.92908 -0.00003 -0.00037 -0.00001 -0.00037 1.92871 A10 1.91780 -0.00003 -0.00025 -0.00002 -0.00026 1.91754 A11 1.92912 -0.00003 -0.00037 -0.00001 -0.00037 1.92875 A12 2.12005 0.00003 0.00045 0.00001 0.00046 2.12051 A13 1.56915 -0.00010 -0.00085 -0.00005 -0.00090 1.56825 A14 1.56916 -0.00010 -0.00085 -0.00005 -0.00091 1.56826 D1 -0.00089 0.00002 0.00020 0.00020 0.00040 -0.00049 D2 -1.94230 0.00002 0.00017 0.00020 0.00037 -1.94193 D3 1.95437 0.00002 0.00010 0.00021 0.00031 1.95469 D4 0.00089 -0.00002 -0.00020 -0.00020 -0.00040 0.00049 D5 1.94234 -0.00002 -0.00017 -0.00020 -0.00037 1.94197 D6 -1.95441 -0.00002 -0.00010 -0.00021 -0.00031 -1.95472 D7 0.00089 -0.00002 -0.00020 -0.00020 -0.00040 0.00049 D8 1.94233 -0.00002 -0.00017 -0.00020 -0.00037 1.94196 D9 -1.95441 -0.00002 -0.00010 -0.00021 -0.00031 -1.95472 D10 -0.00089 0.00002 0.00020 0.00020 0.00040 -0.00049 D11 -1.94229 0.00002 0.00017 0.00020 0.00037 -1.94192 D12 1.95438 0.00002 0.00010 0.00021 0.00031 1.95469 Item Value Threshold Converged? Maximum Force 0.000097 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.002659 0.001800 NO RMS Displacement 0.001214 0.001200 NO Predicted change in Energy=-4.929215D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.326907 2.853514 0.003684 2 13 0 0.968399 0.558464 0.004296 3 17 0 -1.329759 0.555459 0.004527 4 17 0 0.971224 2.856523 0.004569 5 17 0 -2.040031 3.566632 1.838645 6 17 0 1.680990 -0.154187 1.839643 7 35 0 -2.124043 3.650705 -1.971927 8 35 0 1.766102 -0.239214 -1.970887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245872 0.000000 3 Cl 2.298058 2.298161 0.000000 4 Cl 2.298133 2.298060 3.254139 0.000000 5 Cl 2.093839 4.632986 3.596615 3.596630 0.000000 6 Cl 4.632975 2.093838 3.596646 3.596615 5.262176 7 Br 2.274638 4.799021 3.757367 3.757385 3.812425 8 Br 4.799021 2.274636 3.757409 3.757372 6.594213 6 7 8 6 Cl 0.000000 7 Br 6.594205 0.000000 8 Br 3.812429 5.501336 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 1.622933 0.462583 -0.000037 2 13 0 -1.622939 0.462584 0.000040 3 17 0 0.000031 0.463143 -1.627077 4 17 0 -0.000017 0.463139 1.627062 5 17 0 2.631093 2.297733 0.000018 6 17 0 -2.631083 2.297741 -0.000009 7 35 0 2.750663 -1.512817 0.000010 8 35 0 -2.750673 -1.512811 -0.000008 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5370966 0.2519769 0.1961644 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 825.7386761144 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.50D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\elm111\3rdyearinorganiccomp\Part 2\Isomer 1\elm_isomer_1_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.41626573 A.U. after 7 cycles NFock= 7 Conv=0.19D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000002238 0.000002212 0.000025223 2 13 -0.000006350 -0.000002171 0.000025560 3 17 0.000003558 -0.000004807 -0.000032727 4 17 0.000000506 0.000004771 -0.000032693 5 17 0.000003369 -0.000003424 0.000002780 6 17 -0.000003294 0.000003392 0.000002725 7 35 -0.000007154 0.000007145 0.000004600 8 35 0.000007127 -0.000007118 0.000004533 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032727 RMS 0.000012664 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022788 RMS 0.000012186 Search for a local minimum. Step number 13 out of a maximum of 50 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= -5.58D-07 DEPred=-4.93D-07 R= 1.13D+00 Trust test= 1.13D+00 RLast= 3.52D-03 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.05288 0.06845 0.08882 0.12431 0.14093 Eigenvalues --- 0.14864 0.16073 0.17088 0.17496 0.18101 Eigenvalues --- 0.18101 0.18141 0.18141 0.20142 0.20369 Eigenvalues --- 2.53444 2.59375 2.84100 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.60977415D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.29041 -0.42062 0.20302 -0.06082 -0.01199 Iteration 1 RMS(Cart)= 0.00031967 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34270 0.00001 -0.00006 -0.00001 -0.00006 4.34264 R2 4.34284 0.00000 -0.00006 -0.00001 -0.00006 4.34278 R3 3.95678 0.00000 -0.00002 0.00002 0.00000 3.95678 R4 4.29844 0.00000 0.00003 0.00000 0.00002 4.29846 R5 4.34289 0.00000 -0.00006 -0.00001 -0.00007 4.34283 R6 4.34270 0.00001 -0.00006 -0.00001 -0.00006 4.34264 R7 3.95678 0.00000 -0.00002 0.00002 0.00000 3.95678 R8 4.29844 0.00000 0.00003 0.00000 0.00002 4.29846 A1 1.57335 0.00000 0.00007 -0.00001 0.00006 1.57341 A2 1.91754 0.00000 -0.00002 0.00000 -0.00002 1.91751 A3 1.92874 0.00000 -0.00002 0.00001 -0.00002 1.92872 A4 1.91750 0.00000 -0.00002 0.00000 -0.00002 1.91748 A5 1.92871 0.00000 -0.00002 0.00001 -0.00002 1.92869 A6 2.12050 -0.00001 0.00003 0.00000 0.00003 2.12053 A7 1.57333 0.00000 0.00007 -0.00001 0.00006 1.57339 A8 1.91749 0.00000 -0.00002 0.00000 -0.00002 1.91747 A9 1.92871 0.00000 -0.00003 0.00001 -0.00002 1.92869 A10 1.91754 0.00000 -0.00002 0.00000 -0.00002 1.91751 A11 1.92875 0.00000 -0.00003 0.00001 -0.00002 1.92873 A12 2.12051 -0.00001 0.00003 0.00000 0.00003 2.12054 A13 1.56825 0.00000 -0.00007 0.00001 -0.00006 1.56819 A14 1.56826 0.00000 -0.00007 0.00001 -0.00006 1.56820 D1 -0.00049 0.00002 0.00007 0.00020 0.00027 -0.00021 D2 -1.94193 0.00002 0.00007 0.00021 0.00028 -1.94165 D3 1.95469 0.00002 0.00007 0.00021 0.00027 1.95496 D4 0.00049 -0.00002 -0.00007 -0.00020 -0.00027 0.00021 D5 1.94197 -0.00002 -0.00007 -0.00021 -0.00028 1.94169 D6 -1.95472 -0.00002 -0.00007 -0.00021 -0.00027 -1.95499 D7 0.00049 -0.00002 -0.00007 -0.00020 -0.00027 0.00021 D8 1.94196 -0.00002 -0.00007 -0.00021 -0.00028 1.94168 D9 -1.95472 -0.00002 -0.00007 -0.00021 -0.00027 -1.95499 D10 -0.00049 0.00002 0.00007 0.00020 0.00027 -0.00021 D11 -1.94192 0.00002 0.00007 0.00021 0.00028 -1.94165 D12 1.95469 0.00002 0.00007 0.00021 0.00027 1.95496 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000641 0.001800 YES RMS Displacement 0.000320 0.001200 YES Predicted change in Energy=-2.571159D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.2981 -DE/DX = 0.0 ! ! R2 R(1,4) 2.2981 -DE/DX = 0.0 ! ! R3 R(1,5) 2.0938 -DE/DX = 0.0 ! ! R4 R(1,7) 2.2746 -DE/DX = 0.0 ! ! R5 R(2,3) 2.2982 -DE/DX = 0.0 ! ! R6 R(2,4) 2.2981 -DE/DX = 0.0 ! ! R7 R(2,6) 2.0938 -DE/DX = 0.0 ! ! R8 R(2,8) 2.2746 -DE/DX = 0.0 ! ! A1 A(3,1,4) 90.1461 -DE/DX = 0.0 ! ! A2 A(3,1,5) 109.8668 -DE/DX = 0.0 ! ! A3 A(3,1,7) 110.5089 -DE/DX = 0.0 ! ! A4 A(4,1,5) 109.8646 -DE/DX = 0.0 ! ! A5 A(4,1,7) 110.5069 -DE/DX = 0.0 ! ! A6 A(5,1,7) 121.4958 -DE/DX = 0.0 ! ! A7 A(3,2,4) 90.1454 -DE/DX = 0.0 ! ! A8 A(3,2,6) 109.8643 -DE/DX = 0.0 ! ! A9 A(3,2,8) 110.507 -DE/DX = 0.0 ! ! A10 A(4,2,6) 109.8668 -DE/DX = 0.0 ! ! A11 A(4,2,8) 110.5091 -DE/DX = 0.0 ! ! A12 A(6,2,8) 121.4962 -DE/DX = 0.0 ! ! A13 A(1,3,2) 89.8539 -DE/DX = 0.0 ! ! A14 A(1,4,2) 89.8546 -DE/DX = 0.0 ! ! D1 D(4,1,3,2) -0.0278 -DE/DX = 0.0 ! ! D2 D(5,1,3,2) -111.2646 -DE/DX = 0.0 ! ! D3 D(7,1,3,2) 111.9954 -DE/DX = 0.0 ! ! D4 D(3,1,4,2) 0.0278 -DE/DX = 0.0 ! ! D5 D(5,1,4,2) 111.2667 -DE/DX = 0.0 ! ! D6 D(7,1,4,2) -111.9972 -DE/DX = 0.0 ! ! D7 D(4,2,3,1) 0.0278 -DE/DX = 0.0 ! ! D8 D(6,2,3,1) 111.2663 -DE/DX = 0.0 ! ! D9 D(8,2,3,1) -111.9972 -DE/DX = 0.0 ! ! D10 D(3,2,4,1) -0.0278 -DE/DX = 0.0 ! ! D11 D(6,2,4,1) -111.2641 -DE/DX = 0.0 ! ! D12 D(8,2,4,1) 111.9953 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.326907 2.853514 0.003684 2 13 0 0.968399 0.558464 0.004296 3 17 0 -1.329759 0.555459 0.004527 4 17 0 0.971224 2.856523 0.004569 5 17 0 -2.040031 3.566632 1.838645 6 17 0 1.680990 -0.154187 1.839643 7 35 0 -2.124043 3.650705 -1.971927 8 35 0 1.766102 -0.239214 -1.970887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245872 0.000000 3 Cl 2.298058 2.298161 0.000000 4 Cl 2.298133 2.298060 3.254139 0.000000 5 Cl 2.093839 4.632986 3.596615 3.596630 0.000000 6 Cl 4.632975 2.093838 3.596646 3.596615 5.262176 7 Br 2.274638 4.799021 3.757367 3.757385 3.812425 8 Br 4.799021 2.274636 3.757409 3.757372 6.594213 6 7 8 6 Cl 0.000000 7 Br 6.594205 0.000000 8 Br 3.812429 5.501336 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 1.622933 0.462583 -0.000037 2 13 0 -1.622939 0.462584 0.000040 3 17 0 0.000031 0.463143 -1.627077 4 17 0 -0.000017 0.463139 1.627062 5 17 0 2.631093 2.297733 0.000018 6 17 0 -2.631083 2.297741 -0.000009 7 35 0 2.750663 -1.512817 0.000010 8 35 0 -2.750673 -1.512811 -0.000008 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5370966 0.2519769 0.1961644 ********************************************************************** 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 -- -101.59182-101.59179-101.53729-101.53728 -56.16348 Alpha occ. eigenvalues -- -56.16346 -9.52754 -9.52749 -9.47104 -9.47102 Alpha occ. eigenvalues -- -7.28552 -7.28550 -7.28463 -7.28463 -7.28121 Alpha occ. eigenvalues -- -7.28118 -7.23066 -7.23066 -7.22600 -7.22599 Alpha occ. eigenvalues -- -7.22578 -7.22578 -4.25132 -4.25130 -2.80530 Alpha occ. eigenvalues -- -2.80530 -2.80451 -2.80448 -2.80280 -2.80280 Alpha occ. eigenvalues -- -0.91066 -0.88775 -0.83723 -0.83567 -0.78013 Alpha occ. eigenvalues -- -0.77940 -0.51124 -0.50844 -0.46393 -0.43573 Alpha occ. eigenvalues -- -0.42593 -0.41232 -0.41197 -0.40142 -0.38673 Alpha occ. eigenvalues -- -0.37253 -0.35492 -0.35258 -0.35065 -0.34944 Alpha occ. eigenvalues -- -0.32288 -0.32276 -0.31968 -0.31906 Alpha virt. eigenvalues -- -0.06380 -0.04769 -0.03208 0.01411 0.01942 Alpha virt. eigenvalues -- 0.02803 0.03044 0.05133 0.08363 0.11548 Alpha virt. eigenvalues -- 0.13395 0.14619 0.14931 0.17136 0.18194 Alpha virt. eigenvalues -- 0.19682 0.27898 0.32847 0.33011 0.33485 Alpha virt. eigenvalues -- 0.33662 0.34859 0.37536 0.37717 0.37826 Alpha virt. eigenvalues -- 0.40940 0.43194 0.43771 0.47873 0.47931 Alpha virt. eigenvalues -- 0.50550 0.51309 0.52098 0.53691 0.54150 Alpha virt. eigenvalues -- 0.54377 0.55274 0.55303 0.58690 0.61791 Alpha virt. eigenvalues -- 0.61979 0.63147 0.64125 0.65071 0.65101 Alpha virt. eigenvalues -- 0.66651 0.69241 0.73925 0.79883 0.80722 Alpha virt. eigenvalues -- 0.81575 0.84436 0.84528 0.85538 0.85675 Alpha virt. eigenvalues -- 0.85750 0.86048 0.89710 0.95229 0.95315 Alpha virt. eigenvalues -- 0.97374 0.97519 1.05781 1.06504 1.09204 Alpha virt. eigenvalues -- 1.14468 1.25506 1.25830 19.16212 19.51569 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.289963 -0.043783 0.199088 0.199055 0.420139 -0.004531 2 Al -0.043783 11.289961 0.199049 0.199087 -0.004531 0.420139 3 Cl 0.199088 0.199049 16.884122 -0.050100 -0.018398 -0.018397 4 Cl 0.199055 0.199087 -0.050100 16.884107 -0.018397 -0.018398 5 Cl 0.420139 -0.004531 -0.018398 -0.018397 16.823442 0.000022 6 Cl -0.004531 0.420139 -0.018397 -0.018398 0.000022 16.823438 7 Br 0.449263 -0.002273 -0.018079 -0.018078 -0.017297 -0.000003 8 Br -0.002273 0.449264 -0.018078 -0.018079 -0.000003 -0.017297 7 8 1 Al 0.449263 -0.002273 2 Al -0.002273 0.449264 3 Cl -0.018079 -0.018078 4 Cl -0.018078 -0.018079 5 Cl -0.017297 -0.000003 6 Cl -0.000003 -0.017297 7 Br 6.755374 0.000004 8 Br 0.000004 6.755367 Mulliken charges: 1 1 Al 0.493079 2 Al 0.493088 3 Cl -0.159207 4 Cl -0.159196 5 Cl -0.184976 6 Cl -0.184973 7 Br -0.148910 8 Br -0.148905 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.493079 2 Al 0.493088 3 Cl -0.159207 4 Cl -0.159196 5 Cl -0.184976 6 Cl -0.184973 7 Br -0.148910 8 Br -0.148905 Electronic spatial extent (au): = 2834.6501 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.1879 Z= 0.0001 Tot= 0.1879 Quadrupole moment (field-independent basis, Debye-Ang): XX= -116.8630 YY= -114.4943 ZZ= -102.9070 XY= 0.0000 XZ= -0.0004 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4416 YY= -3.0728 ZZ= 8.5144 XY= 0.0000 XZ= -0.0004 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0015 YYY= -115.3528 ZZZ= 0.0003 XYY= -0.0006 XXY= -38.0461 XXZ= 0.0000 XZZ= -0.0002 YZZ= -32.7989 YYZ= 0.0000 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3095.5239 YYYY= -1429.0906 ZZZZ= -521.2830 XXXY= 0.0002 XXXZ= -0.0003 YYYX= -0.0001 YYYZ= -0.0001 ZZZX= 0.0016 ZZZY= 0.0000 XXYY= -767.7708 XXZZ= -572.4033 YYZZ= -330.6615 XXYZ= -0.0001 YYXZ= 0.0014 ZZXY= 0.0000 N-N= 8.257386761144D+02 E-N=-7.234903619974D+03 KE= 2.329923322195D+03 1|1| IMPERIAL COLLEGE-CHWS-273|FOpt|RB3LYP|Gen|Al2Br2Cl4|ELM111|03-Mar -2014|0||# opt(maxcycle=50) b3lyp/gen geom=connectivity pseudo=read gf input||Isomer 1 opt||0,1|Al,-1.3269069289,2.8535143458,0.0036843468|Al ,0.9683994349,0.5584644949,0.004296103|Cl,-1.3297592173,0.5554585055,0 .0045265525|Cl,0.9712243052,2.8565227666,0.004568724|Cl,-2.040030554,3 .5666321841,1.8386447795|Cl,1.6809904102,-0.1541867782,1.8396433396|Br ,-2.1240425812,3.6507045925,-1.9719273476|Br,1.7661018911,-0.239214211 1,-1.9708870378||Version=EM64W-G09RevD.01|State=1-A|HF=-2352.4162657|R MSD=1.947e-009|RMSF=1.266e-005|Dipole=0.0000453,-0.0000174,0.0739173|Q uadrupole=1.1422687,1.1423137,-2.2845824,5.1879556,-0.0001415,0.000329 2|PG=C01 [X(Al2Br2Cl4)]||@ NOT WHAT WE DID SHALL BE THE TEST WHEN ACT AND WILL ARE DONE, BUT WHAT OUR LORD INFERS WE WOULD- HAD WE DIVINER BEEN. EMILY DICKINSON POEMS NO. CLXXV Job cpu time: 0 days 0 hours 3 minutes 7.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 03 11:22:28 2014.