Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4340. 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 20-Oct-2014 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\lmf12\Desktop\3rdyearlab\LAB WEEK\Al2Cl2Br2_4th_Iso_Op t.chk Default route: MaxDisk=10GB ----------------------------------------------------- # opt b3lyp/gen geom=connectivity gfinput pseudo=read ----------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,71=1,74=-5,82=7/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------------------- Al2Cl2Br2 4th Isomer Optimisation --------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 1.0912 0. 0.45402 Al -1.0912 0. 0.45402 Cl 0. -1.09115 0.45416 Cl 0. 1.09115 0.45416 Cl 2.38412 0. 2.28321 Cl -2.38412 0. 2.28321 Br 2.46992 0. -1.49822 Br -2.46992 0. -1.49822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.5431 estimate D2E/DX2 ! ! R2 R(1,4) 1.5431 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) 1.5431 estimate D2E/DX2 ! ! R6 R(2,4) 1.5431 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) 89.9973 estimate D2E/DX2 ! ! A2 A(3,1,5) 114.0837 estimate D2E/DX2 ! ! A3 A(3,1,7) 114.0791 estimate D2E/DX2 ! ! A4 A(4,1,5) 114.0837 estimate D2E/DX2 ! ! A5 A(4,1,7) 114.0791 estimate D2E/DX2 ! ! A6 A(5,1,7) 109.5156 estimate D2E/DX2 ! ! A7 A(3,2,4) 89.9973 estimate D2E/DX2 ! ! A8 A(3,2,6) 114.0837 estimate D2E/DX2 ! ! A9 A(3,2,8) 114.0791 estimate D2E/DX2 ! ! A10 A(4,2,6) 114.0837 estimate D2E/DX2 ! ! A11 A(4,2,8) 114.0791 estimate D2E/DX2 ! ! A12 A(6,2,8) 109.5156 estimate D2E/DX2 ! ! A13 A(1,3,2) 90.0027 estimate D2E/DX2 ! ! A14 A(1,4,2) 90.0027 estimate D2E/DX2 ! ! D1 D(4,1,3,2) 0.0109 estimate D2E/DX2 ! ! D2 D(5,1,3,2) 116.5597 estimate D2E/DX2 ! ! D3 D(7,1,3,2) -116.5317 estimate D2E/DX2 ! ! D4 D(3,1,4,2) -0.0109 estimate D2E/DX2 ! ! D5 D(5,1,4,2) -116.5597 estimate D2E/DX2 ! ! D6 D(7,1,4,2) 116.5317 estimate D2E/DX2 ! ! D7 D(4,2,3,1) -0.0109 estimate D2E/DX2 ! ! D8 D(6,2,3,1) -116.5597 estimate D2E/DX2 ! ! D9 D(8,2,3,1) 116.5317 estimate D2E/DX2 ! ! D10 D(3,2,4,1) 0.0109 estimate D2E/DX2 ! ! D11 D(6,2,4,1) 116.5597 estimate D2E/DX2 ! ! D12 D(8,2,4,1) -116.5317 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 44 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.091197 0.000000 0.454017 2 13 0 -1.091197 0.000000 0.454017 3 17 0 0.000000 -1.091145 0.454163 4 17 0 0.000000 1.091145 0.454163 5 17 0 2.384115 0.000000 2.283213 6 17 0 -2.384115 0.000000 2.283213 7 35 0 2.469921 0.000000 -1.498218 8 35 0 -2.469921 0.000000 -1.498218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.182393 0.000000 3 Cl 1.543149 1.543149 0.000000 4 Cl 1.543149 1.543149 2.182291 0.000000 5 Cl 2.240000 3.927309 3.196878 3.196878 0.000000 6 Cl 3.927309 2.240000 3.196878 3.196878 4.768231 7 Br 2.390000 4.061130 3.332101 3.332101 3.782404 8 Br 4.061130 2.390000 3.332101 3.332101 6.153121 6 7 8 6 Cl 0.000000 7 Br 6.153121 0.000000 8 Br 3.782404 4.939842 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.091197 0.454017 2 13 0 0.000000 -1.091197 0.454017 3 17 0 1.091145 0.000000 0.454163 4 17 0 -1.091145 0.000000 0.454163 5 17 0 0.000000 2.384115 2.283213 6 17 0 0.000000 -2.384115 2.283213 7 35 0 0.000000 2.469921 -1.498218 8 35 0 0.000000 -2.469921 -1.498218 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6114708 0.3351469 0.2331197 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 48 symmetry adapted cartesian basis functions of A1 symmetry. There are 17 symmetry adapted cartesian basis functions of A2 symmetry. There are 26 symmetry adapted cartesian basis functions of B1 symmetry. There are 39 symmetry adapted cartesian basis functions of B2 symmetry. There are 45 symmetry adapted basis functions of A1 symmetry. There are 17 symmetry adapted basis functions of A2 symmetry. There are 25 symmetry adapted basis functions of B1 symmetry. There are 37 symmetry adapted basis functions of B2 symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 1000.2198193376 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+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. 4 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= 45 17 25 37 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 45 17 25 37 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. Initial guess orbital symmetries: Occupied (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A2) (A1) (B1) (A1) (B1) (A1) (B2) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (A2) (B1) (B1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A2) (A2) (B1) (A1) (B2) Virtual (A1) (B2) (A1) (B2) (B1) (A2) (A1) (A1) (A1) (B2) (B1) (B2) (B2) (A1) (A2) (B2) (B1) (A1) (A1) (A2) (B1) (A2) (B2) (A1) (A1) (A1) (B2) (B2) (B1) (A2) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A2) (A2) (A1) (B1) (B2) (B2) (B1) (A2) (A1) (B2) (A1) (B1) (B1) (B2) (A2) (A1) (B2) (A1) (A1) (B1) (A2) (A1) (B2) (A1) (B2) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=37734152. 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) = -2351.17190582 A.U. after 14 cycles NFock= 14 Conv=0.73D-08 -V/T= 2.0057 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A2) (A1) (B1) (A1) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A2) (B1) (B1) (A1) (B2) (B2) (A1) (A1) (B1) (A2) (B2) (A2) (B1) (A1) (B2) Virtual (A1) (B2) (B1) (A1) (B2) (A1) (A2) (A1) (A1) (B2) (B1) (B2) (B2) (A2) (A1) (B2) (B1) (A2) (A1) (B1) (A1) (A2) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (B1) (A2) (B1) (A1) (B2) (A1) (A2) (B2) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (B1) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (B1) (B1) (B2) (A2) (A1) (B2) (A1) (A1) (B1) (A2) (B2) (A1) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.62132-101.62130-101.52352-101.52351 -56.13808 Alpha occ. eigenvalues -- -56.13802 -9.61152 -9.61146 -9.45549 -9.45548 Alpha occ. eigenvalues -- -7.36494 -7.36493 -7.36449 -7.36438 -7.35852 Alpha occ. eigenvalues -- -7.35847 -7.21514 -7.21514 -7.21064 -7.21064 Alpha occ. eigenvalues -- -7.21050 -7.21050 -4.30067 -4.29962 -2.86095 Alpha occ. eigenvalues -- -2.85738 -2.85645 -2.85306 -2.83636 -2.83566 Alpha occ. eigenvalues -- -1.19054 -1.03444 -0.81780 -0.81455 -0.76739 Alpha occ. eigenvalues -- -0.76542 -0.68108 -0.67140 -0.64740 -0.61943 Alpha occ. eigenvalues -- -0.53104 -0.47292 -0.41864 -0.39478 -0.37400 Alpha occ. eigenvalues -- -0.35494 -0.34149 -0.33887 -0.33542 -0.33190 Alpha occ. eigenvalues -- -0.31234 -0.31082 -0.30729 -0.30419 Alpha virt. eigenvalues -- -0.06332 -0.00744 -0.00452 -0.00297 0.01685 Alpha virt. eigenvalues -- 0.02563 0.04037 0.04929 0.06416 0.07409 Alpha virt. eigenvalues -- 0.10007 0.13804 0.15509 0.15812 0.17091 Alpha virt. eigenvalues -- 0.20560 0.22681 0.24424 0.24496 0.26869 Alpha virt. eigenvalues -- 0.27354 0.27385 0.36583 0.37180 0.39639 Alpha virt. eigenvalues -- 0.40039 0.42508 0.43734 0.45136 0.47106 Alpha virt. eigenvalues -- 0.48532 0.53495 0.53592 0.53879 0.56991 Alpha virt. eigenvalues -- 0.57806 0.59438 0.60024 0.61610 0.65650 Alpha virt. eigenvalues -- 0.66417 0.66542 0.68226 0.69650 0.71628 Alpha virt. eigenvalues -- 0.77016 0.83594 0.84087 0.84210 0.86777 Alpha virt. eigenvalues -- 0.86813 0.87041 0.88978 0.89449 0.90496 Alpha virt. eigenvalues -- 0.95122 0.96980 1.03166 1.05281 1.09134 Alpha virt. eigenvalues -- 1.13132 1.16853 1.21795 1.29215 1.46247 Alpha virt. eigenvalues -- 1.55816 1.68967 1.69747 19.20768 19.56212 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 12.324004 -0.466369 0.318945 0.318945 0.398154 -0.020736 2 Al -0.466369 12.324004 0.318945 0.318945 -0.020736 0.398154 3 Cl 0.318945 0.318945 15.881292 -0.189294 -0.027103 -0.027103 4 Cl 0.318945 0.318945 -0.189294 15.881292 -0.027103 -0.027103 5 Cl 0.398154 -0.020736 -0.027103 -0.027103 16.965252 -0.000126 6 Cl -0.020736 0.398154 -0.027103 -0.027103 -0.000126 16.965252 7 Br 0.444577 -0.015075 -0.026209 -0.026209 -0.022546 -0.000055 8 Br -0.015075 0.444577 -0.026209 -0.026209 -0.000055 -0.022546 7 8 1 Al 0.444577 -0.015075 2 Al -0.015075 0.444577 3 Cl -0.026209 -0.026209 4 Cl -0.026209 -0.026209 5 Cl -0.022546 -0.000055 6 Cl -0.000055 -0.022546 7 Br 6.854314 -0.000245 8 Br -0.000245 6.854314 Mulliken charges: 1 1 Al -0.302446 2 Al -0.302446 3 Cl 0.776736 4 Cl 0.776736 5 Cl -0.265739 6 Cl -0.265739 7 Br -0.208552 8 Br -0.208552 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al -0.302446 2 Al -0.302446 3 Cl 0.776736 4 Cl 0.776736 5 Cl -0.265739 6 Cl -0.265739 7 Br -0.208552 8 Br -0.208552 Electronic spatial extent (au): = 2292.5016 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1206 Tot= 0.1206 Quadrupole moment (field-independent basis, Debye-Ang): XX= -95.2904 YY= -127.2535 ZZ= -117.6283 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 18.1003 YY= -13.8628 ZZ= -4.2376 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -117.7418 XYY= 0.0000 XXY= 0.0000 XXZ= -28.9417 XZZ= 0.0000 YZZ= 0.0000 YYZ= -42.8183 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -275.0092 YYYY= -2499.1281 ZZZZ= -1466.0550 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -439.7787 XXZZ= -287.0700 YYZZ= -686.4023 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.000219819338D+03 E-N=-7.584821506377D+03 KE= 2.337835696687D+03 Symmetry A1 KE= 1.054137691167D+03 Symmetry A2 KE= 1.135220465594D+02 Symmetry B1 KE= 4.852533724174D+02 Symmetry B2 KE= 6.849225865437D+02 4 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=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 1.023364314 0.000000000 0.007518448 2 13 -1.023364314 0.000000000 0.007518448 3 17 0.000000000 -1.130535711 0.001154672 4 17 0.000000000 1.130535711 0.001154672 5 17 -0.016731429 0.000000000 -0.020988530 6 17 0.016731429 0.000000000 -0.020988530 7 35 -0.009602205 0.000000000 0.012315410 8 35 0.009602205 0.000000000 0.012315410 ------------------------------------------------------------------- Cartesian Forces: Max 1.130535711 RMS 0.440303655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.752207255 RMS 0.259032526 Search for a local minimum. Step number 1 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.08882 0.08882 0.10120 0.15437 0.17088 Eigenvalues --- 0.17088 0.18385 0.18385 0.18385 0.18385 Eigenvalues --- 0.19050 0.19423 0.19939 0.25000 2.21108 Eigenvalues --- 2.34864 2.84226 2.84226 RFO step: Lambda=-6.65386157D-01 EMin= 8.88201657D-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)= 0.04063689 RMS(Int)= 0.00078155 Iteration 2 RMS(Cart)= 0.00111418 RMS(Int)= 0.00005136 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00005136 ClnCor: largest displacement from symmetrization is 5.12D-13 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91613 0.75221 0.00000 0.14196 0.14196 3.05809 R2 2.91613 0.75221 0.00000 0.14196 0.14196 3.05809 R3 4.23299 -0.02680 0.00000 -0.02121 -0.02121 4.21177 R4 4.51645 -0.01560 0.00000 -0.01369 -0.01369 4.50275 R5 2.91613 0.75221 0.00000 0.14196 0.14196 3.05809 R6 2.91613 0.75221 0.00000 0.14196 0.14196 3.05809 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 1.57075 0.05845 0.00000 0.04267 0.04269 1.61344 A2 1.99114 -0.01498 0.00000 -0.01064 -0.01065 1.98048 A3 1.99106 -0.01361 0.00000 -0.00958 -0.00961 1.98144 A4 1.99114 -0.01498 0.00000 -0.01064 -0.01065 1.98048 A5 1.99106 -0.01361 0.00000 -0.00958 -0.00961 1.98144 A6 1.91141 0.00389 0.00000 0.00181 0.00167 1.91307 A7 1.57075 0.05845 0.00000 0.04267 0.04269 1.61344 A8 1.99114 -0.01498 0.00000 -0.01064 -0.01065 1.98048 A9 1.99106 -0.01361 0.00000 -0.00958 -0.00961 1.98144 A10 1.99114 -0.01498 0.00000 -0.01064 -0.01065 1.98048 A11 1.99106 -0.01361 0.00000 -0.00958 -0.00961 1.98144 A12 1.91141 0.00389 0.00000 0.00181 0.00167 1.91307 A13 1.57084 -0.05845 0.00000 -0.04267 -0.04269 1.52815 A14 1.57084 -0.05845 0.00000 -0.04267 -0.04269 1.52815 D1 0.00019 0.00048 0.00000 0.00036 0.00037 0.00056 D2 2.03435 0.00960 0.00000 0.00741 0.00734 2.04169 D3 -2.03386 -0.01047 0.00000 -0.00811 -0.00805 -2.04191 D4 -0.00019 -0.00048 0.00000 -0.00036 -0.00037 -0.00056 D5 -2.03435 -0.00960 0.00000 -0.00741 -0.00734 -2.04169 D6 2.03386 0.01047 0.00000 0.00811 0.00805 2.04191 D7 -0.00019 -0.00048 0.00000 -0.00036 -0.00037 -0.00056 D8 -2.03435 -0.00960 0.00000 -0.00741 -0.00734 -2.04169 D9 2.03386 0.01047 0.00000 0.00811 0.00805 2.04191 D10 0.00019 0.00048 0.00000 0.00036 0.00037 0.00056 D11 2.03435 0.00960 0.00000 0.00741 0.00734 2.04169 D12 -2.03386 -0.01047 0.00000 -0.00811 -0.00805 -2.04191 Item Value Threshold Converged? Maximum Force 0.752207 0.000450 NO RMS Force 0.259033 0.000300 NO Maximum Displacement 0.146038 0.001800 NO RMS Displacement 0.040494 0.001200 NO Predicted change in Energy=-3.247807D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.119635 0.000000 0.454390 2 13 0 -1.119635 0.000000 0.454390 3 17 0 0.000000 -1.168425 0.454839 4 17 0 0.000000 1.168425 0.454839 5 17 0 2.403513 0.000000 2.276228 6 17 0 -2.403513 0.000000 2.276228 7 35 0 2.493676 0.000000 -1.492282 8 35 0 -2.493676 0.000000 -1.492282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.239270 0.000000 3 Cl 1.618271 1.618271 0.000000 4 Cl 1.618271 1.618271 2.336851 0.000000 5 Cl 2.228775 3.966317 3.234123 3.234123 0.000000 6 Cl 3.966317 2.228775 3.234123 3.234123 4.807026 7 Br 2.382755 4.104333 3.372672 3.372672 3.769589 8 Br 4.104333 2.382755 3.372672 3.372672 6.179331 6 7 8 6 Cl 0.000000 7 Br 6.179331 0.000000 8 Br 3.769589 4.987352 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.119635 0.453105 2 13 0 0.000000 -1.119635 0.453105 3 17 0 1.168425 0.000000 0.453555 4 17 0 -1.168425 0.000000 0.453555 5 17 0 0.000000 2.403513 2.274944 6 17 0 0.000000 -2.403513 2.274944 7 35 0 0.000000 2.493676 -1.493567 8 35 0 0.000000 -2.493676 -1.493567 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6061143 0.3263366 0.2306103 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 48 symmetry adapted cartesian basis functions of A1 symmetry. There are 17 symmetry adapted cartesian basis functions of A2 symmetry. There are 26 symmetry adapted cartesian basis functions of B1 symmetry. There are 39 symmetry adapted cartesian basis functions of B2 symmetry. There are 45 symmetry adapted basis functions of A1 symmetry. There are 17 symmetry adapted basis functions of A2 symmetry. There are 25 symmetry adapted basis functions of B1 symmetry. There are 37 symmetry adapted basis functions of B2 symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 976.8894032068 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+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. 4 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= 45 17 25 37 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 45 17 25 37 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lmf12\Desktop\3rdyearlab\LAB WEEK\Al2Cl2Br2_4th_Iso_Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A2) (A1) (B1) (A1) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A2) (B1) (B1) (A1) (B2) (B2) (A1) (A1) (B1) (A2) (B2) (A2) (B1) (A1) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) 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 symmetry-blocked form, NReq=37734152. 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) = -2351.54913703 A.U. after 13 cycles NFock= 13 Conv=0.46D-08 -V/T= 2.0067 4 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=1 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 0.756901984 0.000000000 0.006929884 2 13 -0.756901984 0.000000000 0.006929884 3 17 0.000000000 -0.824497164 0.001127121 4 17 0.000000000 0.824497164 0.001127121 5 17 -0.015808318 0.000000000 -0.019403464 6 17 0.015808318 0.000000000 -0.019403464 7 35 -0.009210593 0.000000000 0.011346459 8 35 0.009210593 0.000000000 0.011346459 ------------------------------------------------------------------- Cartesian Forces: Max 0.824497164 RMS 0.323211161 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.550836656 RMS 0.189342083 Search for a local minimum. Step number 2 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.77D-01 DEPred=-3.25D-01 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 3.01D-01 DXNew= 5.0454D-01 9.0239D-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)= 0.05894729 RMS(Int)= 0.02799975 Iteration 2 RMS(Cart)= 0.02589269 RMS(Int)= 0.00030725 Iteration 3 RMS(Cart)= 0.00007757 RMS(Int)= 0.00030339 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00030339 ClnCor: largest displacement from symmetrization is 7.00D-14 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.05809 0.55084 0.28392 0.00000 0.28392 3.34201 R2 3.05809 0.55084 0.28392 0.00000 0.28392 3.34201 R3 4.21177 -0.02497 -0.04242 0.00000 -0.04242 4.16935 R4 4.50275 -0.01458 -0.02738 0.00000 -0.02738 4.47537 R5 3.05809 0.55084 0.28392 0.00000 0.28392 3.34201 R6 3.05809 0.55084 0.28392 0.00000 0.28392 3.34201 R7 4.21177 -0.02497 -0.04242 0.00000 -0.04242 4.16935 R8 4.50275 -0.01458 -0.02738 0.00000 -0.02738 4.47537 A1 1.61344 0.02734 0.08538 0.00000 0.08546 1.69889 A2 1.98048 -0.00786 -0.02131 0.00000 -0.02140 1.95908 A3 1.98144 -0.00668 -0.01923 0.00000 -0.01942 1.96202 A4 1.98048 -0.00786 -0.02131 0.00000 -0.02140 1.95908 A5 1.98144 -0.00668 -0.01923 0.00000 -0.01942 1.96202 A6 1.91307 0.00346 0.00333 0.00000 0.00245 1.91552 A7 1.61344 0.02734 0.08538 0.00000 0.08546 1.69889 A8 1.98048 -0.00786 -0.02131 0.00000 -0.02140 1.95908 A9 1.98144 -0.00668 -0.01923 0.00000 -0.01942 1.96202 A10 1.98048 -0.00786 -0.02131 0.00000 -0.02140 1.95908 A11 1.98144 -0.00668 -0.01923 0.00000 -0.01942 1.96202 A12 1.91307 0.00346 0.00333 0.00000 0.00245 1.91552 A13 1.52815 -0.02734 -0.08538 0.00000 -0.08546 1.44270 A14 1.52815 -0.02734 -0.08538 0.00000 -0.08546 1.44270 D1 0.00056 0.00042 0.00073 0.00000 0.00080 0.00135 D2 2.04169 0.00339 0.01467 0.00000 0.01423 2.05592 D3 -2.04191 -0.00423 -0.01609 0.00000 -0.01572 -2.05763 D4 -0.00056 -0.00042 -0.00073 0.00000 -0.00080 -0.00135 D5 -2.04169 -0.00339 -0.01467 0.00000 -0.01423 -2.05592 D6 2.04191 0.00423 0.01609 0.00000 0.01572 2.05763 D7 -0.00056 -0.00042 -0.00073 0.00000 -0.00080 -0.00135 D8 -2.04169 -0.00339 -0.01467 0.00000 -0.01423 -2.05592 D9 2.04191 0.00423 0.01609 0.00000 0.01572 2.05763 D10 0.00056 0.00042 0.00073 0.00000 0.00080 0.00135 D11 2.04169 0.00339 0.01467 0.00000 0.01423 2.05592 D12 -2.04191 -0.00423 -0.01609 0.00000 -0.01572 -2.05763 Item Value Threshold Converged? Maximum Force 0.550837 0.000450 NO RMS Force 0.189342 0.000300 NO Maximum Displacement 0.301561 0.001800 NO RMS Displacement 0.080327 0.001200 NO Predicted change in Energy=-3.980770D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.167924 0.000000 0.455123 2 13 0 -1.167924 0.000000 0.455123 3 17 0 0.000000 -1.328004 0.456310 4 17 0 0.000000 1.328004 0.456310 5 17 0 2.434633 0.000000 2.261589 6 17 0 -2.434633 0.000000 2.261589 7 35 0 2.533417 0.000000 -1.479846 8 35 0 -2.533417 0.000000 -1.479846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.335848 0.000000 3 Cl 1.768515 1.768515 0.000000 4 Cl 1.768515 1.768515 2.656009 0.000000 5 Cl 2.206325 4.030104 3.309088 3.309088 0.000000 6 Cl 4.030104 2.206325 3.309088 3.309088 4.869266 7 Br 2.368264 4.176605 3.454056 3.454056 3.742739 8 Br 4.176605 2.368264 3.454056 3.454056 6.219313 6 7 8 6 Cl 0.000000 7 Br 6.219313 0.000000 8 Br 3.742739 5.066834 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.167924 0.451144 2 13 0 0.000000 -1.167924 0.451144 3 17 0 1.328004 0.000000 0.452332 4 17 0 -1.328004 0.000000 0.452332 5 17 0 0.000000 2.434633 2.257610 6 17 0 0.000000 -2.434633 2.257610 7 35 0 0.000000 2.533417 -1.483825 8 35 0 0.000000 -2.533417 -1.483825 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5935630 0.3110926 0.2267007 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 48 symmetry adapted cartesian basis functions of A1 symmetry. There are 17 symmetry adapted cartesian basis functions of A2 symmetry. There are 26 symmetry adapted cartesian basis functions of B1 symmetry. There are 39 symmetry adapted cartesian basis functions of B2 symmetry. There are 45 symmetry adapted basis functions of A1 symmetry. There are 17 symmetry adapted basis functions of A2 symmetry. There are 25 symmetry adapted basis functions of B1 symmetry. There are 37 symmetry adapted basis functions of B2 symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 936.3677099850 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+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. 4 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= 45 17 25 37 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 45 17 25 37 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lmf12\Desktop\3rdyearlab\LAB WEEK\Al2Cl2Br2_4th_Iso_Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A2) (A1) (B1) (A1) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A2) (B1) (B1) (A1) (B2) (B2) (A1) (A1) (B1) (A2) (B2) (A2) (B1) (A1) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) 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 symmetry-blocked form, NReq=37734152. 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) = -2352.01538193 A.U. after 13 cycles NFock= 13 Conv=0.92D-08 -V/T= 2.0080 4 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=1 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 0.416903919 0.000000000 0.005685371 2 13 -0.416903919 0.000000000 0.005685371 3 17 0.000000000 -0.419359152 0.000986300 4 17 0.000000000 0.419359152 0.000986300 5 17 -0.014383500 0.000000000 -0.016108455 6 17 0.014383500 0.000000000 -0.016108455 7 35 -0.008887715 0.000000000 0.009436784 8 35 0.008887715 0.000000000 0.009436784 ------------------------------------------------------------------- Cartesian Forces: Max 0.419359152 RMS 0.170865123 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.287429097 RMS 0.098907675 Search for a local minimum. Step number 3 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Linear search step of 1.200 exceeds DXMaxT= 0.505 scaled by 0.841 Quartic linear search produced a step of 1.68151. Iteration 1 RMS(Cart)= 0.08265098 RMS(Int)= 0.09281091 Iteration 2 RMS(Cart)= 0.06191783 RMS(Int)= 0.02415264 Iteration 3 RMS(Cart)= 0.02230435 RMS(Int)= 0.00088525 Iteration 4 RMS(Cart)= 0.00000605 RMS(Int)= 0.00088524 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00088524 ClnCor: largest displacement from symmetrization is 4.98D-13 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34201 0.28743 0.47741 0.00000 0.47741 3.81942 R2 3.34201 0.28743 0.47741 0.00000 0.47741 3.81942 R3 4.16935 -0.02145 -0.07134 0.00000 -0.07134 4.09801 R4 4.47537 -0.01283 -0.04604 0.00000 -0.04604 4.42933 R5 3.34201 0.28743 0.47741 0.00000 0.47741 3.81942 R6 3.34201 0.28743 0.47741 0.00000 0.47741 3.81942 R7 4.16935 -0.02145 -0.07134 0.00000 -0.07134 4.09801 R8 4.47537 -0.01283 -0.04604 0.00000 -0.04604 4.42933 A1 1.69889 -0.01317 0.14369 0.00000 0.14384 1.84273 A2 1.95908 0.00138 -0.03599 0.00000 -0.03629 1.92279 A3 1.96202 0.00235 -0.03266 0.00000 -0.03329 1.92873 A4 1.95908 0.00138 -0.03599 0.00000 -0.03629 1.92279 A5 1.96202 0.00235 -0.03266 0.00000 -0.03329 1.92873 A6 1.91552 0.00414 0.00411 0.00000 0.00151 1.91703 A7 1.69889 -0.01317 0.14369 0.00000 0.14384 1.84273 A8 1.95908 0.00138 -0.03599 0.00000 -0.03629 1.92279 A9 1.96202 0.00235 -0.03266 0.00000 -0.03329 1.92873 A10 1.95908 0.00138 -0.03599 0.00000 -0.03629 1.92279 A11 1.96202 0.00235 -0.03266 0.00000 -0.03329 1.92873 A12 1.91552 0.00414 0.00411 0.00000 0.00151 1.91703 A13 1.44270 0.01317 -0.14370 0.00000 -0.14384 1.29886 A14 1.44270 0.01317 -0.14370 0.00000 -0.14384 1.29886 D1 0.00135 0.00033 0.00134 0.00000 0.00154 0.00289 D2 2.05592 -0.00457 0.02393 0.00000 0.02267 2.07859 D3 -2.05763 0.00384 -0.02643 0.00000 -0.02537 -2.08300 D4 -0.00135 -0.00033 -0.00134 0.00000 -0.00154 -0.00289 D5 -2.05592 0.00457 -0.02393 0.00000 -0.02267 -2.07859 D6 2.05763 -0.00384 0.02643 0.00000 0.02537 2.08300 D7 -0.00135 -0.00033 -0.00134 0.00000 -0.00154 -0.00289 D8 -2.05592 0.00457 -0.02393 0.00000 -0.02267 -2.07859 D9 2.05763 -0.00384 0.02643 0.00000 0.02537 2.08300 D10 0.00135 0.00033 0.00134 0.00000 0.00154 0.00289 D11 2.05592 -0.00457 0.02393 0.00000 0.02267 2.07859 D12 -2.05763 0.00384 -0.02643 0.00000 -0.02537 -2.08300 Item Value Threshold Converged? Maximum Force 0.287429 0.000450 NO RMS Force 0.098908 0.000300 NO Maximum Displacement 0.532333 0.001800 NO RMS Displacement 0.134489 0.001200 NO Predicted change in Energy=-9.775204D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.222251 0.000000 0.456305 2 13 0 -1.222251 0.000000 0.456305 3 17 0 0.000000 -1.609703 0.459121 4 17 0 0.000000 1.609703 0.459121 5 17 0 2.462705 0.000000 2.235067 6 17 0 -2.462705 0.000000 2.235067 7 35 0 2.575734 0.000000 -1.457317 8 35 0 -2.575734 0.000000 -1.457317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.444503 0.000000 3 Cl 2.021150 2.021150 0.000000 4 Cl 2.021150 2.021150 3.219405 0.000000 5 Cl 2.168576 4.091809 3.436575 3.436575 0.000000 6 Cl 4.091809 2.168576 3.436575 3.436575 4.925410 7 Br 2.343899 4.252839 3.591418 3.591418 3.694113 8 Br 4.252839 2.343899 3.591418 3.591418 6.246565 6 7 8 6 Cl 0.000000 7 Br 6.246565 0.000000 8 Br 3.694113 5.151469 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.222251 0.447438 2 13 0 0.000000 -1.222251 0.447438 3 17 0 1.609703 0.000000 0.450254 4 17 0 -1.609703 0.000000 0.450254 5 17 0 0.000000 2.462705 2.226200 6 17 0 0.000000 -2.462705 2.226200 7 35 0 0.000000 2.575734 -1.466183 8 35 0 0.000000 -2.575734 -1.466183 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5672282 0.2915951 0.2234531 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 48 symmetry adapted cartesian basis functions of A1 symmetry. There are 17 symmetry adapted cartesian basis functions of A2 symmetry. There are 26 symmetry adapted cartesian basis functions of B1 symmetry. There are 39 symmetry adapted cartesian basis functions of B2 symmetry. There are 45 symmetry adapted basis functions of A1 symmetry. There are 17 symmetry adapted basis functions of A2 symmetry. There are 25 symmetry adapted basis functions of B1 symmetry. There are 37 symmetry adapted basis functions of B2 symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 882.7715842486 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+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. 4 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= 45 17 25 37 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 45 17 25 37 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lmf12\Desktop\3rdyearlab\LAB WEEK\Al2Cl2Br2_4th_Iso_Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A2) (A1) (B1) (B1) (A1) (B2) (B2) (A1) (B1) (A1) (A2) (B2) (A2) (B1) (A1) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) 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 symmetry-blocked form, NReq=37734152. 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) = -2352.31741078 A.U. after 13 cycles NFock= 13 Conv=0.57D-08 -V/T= 2.0092 4 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=1 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 0.165584243 0.000000000 0.003139525 2 13 -0.165584243 0.000000000 0.003139525 3 17 0.000000000 -0.095990731 0.000681779 4 17 0.000000000 0.095990731 0.000681779 5 17 -0.012558060 0.000000000 -0.009905393 6 17 0.012558060 0.000000000 -0.009905393 7 35 -0.009088608 0.000000000 0.006084089 8 35 0.009088608 0.000000000 0.006084089 ------------------------------------------------------------------- Cartesian Forces: Max 0.165584243 RMS 0.055541369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.081747097 RMS 0.033271889 Search for a local minimum. Step number 4 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 ITU= 0 0 1 0 Use linear search instead of GDIIS. Linear search step of 2.019 exceeds DXMaxT= 0.505 scaled by 0.500 Quartic linear search produced a step of 0.99981. Iteration 1 RMS(Cart)= 0.09442448 RMS(Int)= 0.09280721 Iteration 2 RMS(Cart)= 0.05905652 RMS(Int)= 0.02415910 Iteration 3 RMS(Cart)= 0.02141313 RMS(Int)= 0.00107332 Iteration 4 RMS(Cart)= 0.00000535 RMS(Int)= 0.00107332 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00107332 ClnCor: largest displacement from symmetrization is 1.46D-14 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.81942 0.08175 0.47732 0.00000 0.47732 4.29674 R2 3.81942 0.08175 0.47732 0.00000 0.47732 4.29674 R3 4.09801 -0.01531 -0.07132 0.00000 -0.07132 4.02669 R4 4.42933 -0.01022 -0.04604 0.00000 -0.04604 4.38329 R5 3.81942 0.08175 0.47732 0.00000 0.47732 4.29674 R6 3.81942 0.08175 0.47732 0.00000 0.47732 4.29674 R7 4.09801 -0.01531 -0.07132 0.00000 -0.07132 4.02669 R8 4.42933 -0.01022 -0.04604 0.00000 -0.04604 4.38329 A1 1.84273 -0.04601 0.14381 0.00000 0.14387 1.98660 A2 1.92279 0.00873 -0.03628 0.00000 -0.03669 1.88610 A3 1.92873 0.00958 -0.03329 0.00000 -0.03418 1.89455 A4 1.92279 0.00873 -0.03628 0.00000 -0.03669 1.88610 A5 1.92873 0.00958 -0.03329 0.00000 -0.03418 1.89455 A6 1.91703 0.00787 0.00151 0.00000 -0.00164 1.91539 A7 1.84273 -0.04601 0.14381 0.00000 0.14387 1.98660 A8 1.92279 0.00873 -0.03628 0.00000 -0.03669 1.88610 A9 1.92873 0.00958 -0.03329 0.00000 -0.03418 1.89455 A10 1.92279 0.00873 -0.03628 0.00000 -0.03669 1.88610 A11 1.92873 0.00958 -0.03329 0.00000 -0.03418 1.89455 A12 1.91703 0.00787 0.00151 0.00000 -0.00164 1.91539 A13 1.29886 0.04601 -0.14382 0.00000 -0.14388 1.15498 A14 1.29886 0.04601 -0.14382 0.00000 -0.14388 1.15498 D1 0.00289 0.00023 0.00154 0.00000 0.00179 0.00468 D2 2.07859 -0.01126 0.02267 0.00000 0.02117 2.09976 D3 -2.08300 0.01075 -0.02536 0.00000 -0.02412 -2.10711 D4 -0.00289 -0.00023 -0.00154 0.00000 -0.00179 -0.00468 D5 -2.07859 0.01126 -0.02267 0.00000 -0.02117 -2.09976 D6 2.08300 -0.01075 0.02536 0.00000 0.02412 2.10711 D7 -0.00289 -0.00023 -0.00154 0.00000 -0.00179 -0.00468 D8 -2.07859 0.01126 -0.02267 0.00000 -0.02117 -2.09976 D9 2.08300 -0.01075 0.02536 0.00000 0.02412 2.10711 D10 0.00289 0.00023 0.00154 0.00000 0.00179 0.00468 D11 2.07859 -0.01126 0.02267 0.00000 0.02117 2.09976 D12 -2.08300 0.01075 -0.02536 0.00000 -0.02412 -2.10711 Item Value Threshold Converged? Maximum Force 0.081747 0.000450 NO RMS Force 0.033272 0.000300 NO Maximum Displacement 0.558055 0.001800 NO RMS Displacement 0.136822 0.001200 NO Predicted change in Energy=-7.985275D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.241285 0.000000 0.457416 2 13 0 -1.241285 0.000000 0.457416 3 17 0 0.000000 -1.905013 0.462283 4 17 0 0.000000 1.905013 0.462283 5 17 0 2.458534 0.000000 2.206347 6 17 0 -2.458534 0.000000 2.206347 7 35 0 2.585558 0.000000 -1.432871 8 35 0 -2.585558 0.000000 -1.432871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.482569 0.000000 3 Cl 2.273738 2.273738 0.000000 4 Cl 2.273738 2.273738 3.810025 0.000000 5 Cl 2.130834 4.092360 3.565840 3.565840 0.000000 6 Cl 4.092360 2.130834 3.565840 3.565840 4.917067 7 Br 2.319538 4.268244 3.729047 3.729047 3.641433 8 Br 4.268244 2.319538 3.729047 3.729047 6.219868 6 7 8 6 Cl 0.000000 7 Br 6.219868 0.000000 8 Br 3.641433 5.171116 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.241285 0.443238 2 13 0 0.000000 -1.241285 0.443238 3 17 0 1.905013 0.000000 0.448105 4 17 0 -1.905013 0.000000 0.448105 5 17 0 0.000000 2.458534 2.192168 6 17 0 0.000000 -2.458534 2.192168 7 35 0 0.000000 2.585558 -1.447049 8 35 0 0.000000 -2.585558 -1.447049 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5353980 0.2784701 0.2244977 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 48 symmetry adapted cartesian basis functions of A1 symmetry. There are 17 symmetry adapted cartesian basis functions of A2 symmetry. There are 26 symmetry adapted cartesian basis functions of B1 symmetry. There are 39 symmetry adapted cartesian basis functions of B2 symmetry. There are 45 symmetry adapted basis functions of A1 symmetry. There are 17 symmetry adapted basis functions of A2 symmetry. There are 25 symmetry adapted basis functions of B1 symmetry. There are 37 symmetry adapted basis functions of B2 symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 842.9597571257 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+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. 4 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= 45 17 25 37 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 45 17 25 37 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lmf12\Desktop\3rdyearlab\LAB WEEK\Al2Cl2Br2_4th_Iso_Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B1) (A1) (B2) (B2) (A1) (B1) (A1) (A2) (B2) (A2) (B1) (A1) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) 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 symmetry-blocked form, NReq=37734152. 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) = -2352.35764446 A.U. after 13 cycles NFock= 13 Conv=0.49D-08 -V/T= 2.0096 4 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=1 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 0.086083192 0.000000000 -0.000169904 2 13 -0.086083192 0.000000000 -0.000169904 3 17 0.000000000 0.020650394 0.000457607 4 17 0.000000000 -0.020650394 0.000457607 5 17 -0.010444420 0.000000000 -0.002465831 6 17 0.010444420 0.000000000 -0.002465831 7 35 -0.009333296 0.000000000 0.002178128 8 35 0.009333296 0.000000000 0.002178128 ------------------------------------------------------------------- Cartesian Forces: Max 0.086083192 RMS 0.025890819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.061234964 RMS 0.023575904 Search for a local minimum. Step number 5 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08882 0.08888 0.10120 0.13152 0.14432 Eigenvalues --- 0.16584 0.17088 0.17281 0.18528 0.18827 Eigenvalues --- 0.21408 0.21408 0.21462 0.21462 0.27575 Eigenvalues --- 2.18016 2.72827 2.84225 RFO step: Lambda=-6.12062224D-02 EMin= 8.88201657D-02 Quartic linear search produced a step of -0.23330. Iteration 1 RMS(Cart)= 0.12877656 RMS(Int)= 0.01020740 Iteration 2 RMS(Cart)= 0.01282219 RMS(Int)= 0.00177467 Iteration 3 RMS(Cart)= 0.00009730 RMS(Int)= 0.00177345 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00177345 ClnCor: largest displacement from symmetrization is 3.29D-13 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.29674 0.00945 -0.11136 0.05124 -0.06012 4.23663 R2 4.29674 0.00945 -0.11136 0.05124 -0.06012 4.23663 R3 4.02669 -0.00799 0.01664 -0.04254 -0.02590 4.00079 R4 4.38329 -0.00718 0.01074 -0.05104 -0.04030 4.34299 R5 4.29674 0.00945 -0.11136 0.05124 -0.06012 4.23663 R6 4.29674 0.00945 -0.11136 0.05124 -0.06012 4.23663 R7 4.02669 -0.00799 0.01664 -0.04254 -0.02590 4.00079 R8 4.38329 -0.00718 0.01074 -0.05104 -0.04030 4.34299 A1 1.98660 -0.06123 -0.03356 -0.18723 -0.22211 1.76450 A2 1.88610 0.01210 0.00856 0.03114 0.03660 1.92270 A3 1.89455 0.01296 0.00797 0.03429 0.03935 1.93390 A4 1.88610 0.01210 0.00856 0.03114 0.03660 1.92270 A5 1.89455 0.01296 0.00797 0.03429 0.03935 1.93390 A6 1.91539 0.01282 0.00038 0.06301 0.05970 1.97509 A7 1.98660 -0.06123 -0.03356 -0.18723 -0.22211 1.76450 A8 1.88610 0.01210 0.00856 0.03114 0.03660 1.92270 A9 1.89455 0.01296 0.00797 0.03429 0.03935 1.93390 A10 1.88610 0.01210 0.00856 0.03114 0.03660 1.92270 A11 1.89455 0.01296 0.00797 0.03429 0.03935 1.93390 A12 1.91539 0.01282 0.00038 0.06301 0.05970 1.97509 A13 1.15498 0.06123 0.03357 0.18723 0.22211 1.37708 A14 1.15498 0.06123 0.03357 0.18723 0.22211 1.37708 D1 0.00468 0.00016 -0.00042 0.00058 0.00004 0.00472 D2 2.09976 -0.01482 -0.00494 -0.05669 -0.06173 2.03804 D3 -2.10711 0.01455 0.00563 0.05523 0.06109 -2.04602 D4 -0.00468 -0.00016 0.00042 -0.00058 -0.00004 -0.00472 D5 -2.09976 0.01482 0.00494 0.05669 0.06173 -2.03804 D6 2.10711 -0.01455 -0.00563 -0.05523 -0.06109 2.04602 D7 -0.00468 -0.00016 0.00042 -0.00058 -0.00004 -0.00472 D8 -2.09976 0.01482 0.00494 0.05669 0.06173 -2.03804 D9 2.10711 -0.01455 -0.00563 -0.05523 -0.06109 2.04602 D10 0.00468 0.00016 -0.00042 0.00058 0.00004 0.00472 D11 2.09976 -0.01482 -0.00494 -0.05669 -0.06173 2.03804 D12 -2.10711 0.01455 0.00563 0.05523 0.06109 -2.04602 Item Value Threshold Converged? Maximum Force 0.061235 0.000450 NO RMS Force 0.023576 0.000300 NO Maximum Displacement 0.346316 0.001800 NO RMS Displacement 0.139839 0.001200 NO Predicted change in Energy=-3.748843D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.424547 0.000000 0.455980 2 13 0 -1.424547 0.000000 0.455980 3 17 0 0.000000 -1.731147 0.461167 4 17 0 0.000000 1.731147 0.461167 5 17 0 2.579455 0.000000 2.230360 6 17 0 -2.579455 0.000000 2.230360 7 35 0 2.702237 0.000000 -1.454330 8 35 0 -2.702237 0.000000 -1.454330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.849095 0.000000 3 Cl 2.241926 2.241926 0.000000 4 Cl 2.241926 2.241926 3.462295 0.000000 5 Cl 2.117129 4.379550 3.574983 3.574983 0.000000 6 Cl 4.379550 2.117129 3.574983 3.574983 5.158909 7 Br 2.298211 4.547486 3.737390 3.737390 3.686735 8 Br 4.547486 2.298211 3.737390 3.737390 6.439970 6 7 8 6 Cl 0.000000 7 Br 6.439970 0.000000 8 Br 3.686735 5.404474 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.424547 0.446442 2 13 0 0.000000 -1.424547 0.446442 3 17 0 1.731147 0.000000 0.451629 4 17 0 -1.731147 0.000000 0.451629 5 17 0 0.000000 2.579455 2.220822 6 17 0 0.000000 -2.579455 2.220822 7 35 0 0.000000 2.702237 -1.463868 8 35 0 0.000000 -2.702237 -1.463868 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5513403 0.2609113 0.2075968 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 48 symmetry adapted cartesian basis functions of A1 symmetry. There are 17 symmetry adapted cartesian basis functions of A2 symmetry. There are 26 symmetry adapted cartesian basis functions of B1 symmetry. There are 39 symmetry adapted cartesian basis functions of B2 symmetry. There are 45 symmetry adapted basis functions of A1 symmetry. There are 17 symmetry adapted basis functions of A2 symmetry. There are 25 symmetry adapted basis functions of B1 symmetry. There are 37 symmetry adapted basis functions of B2 symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 837.8573553791 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+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. 4 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= 45 17 25 37 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 45 17 25 37 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lmf12\Desktop\3rdyearlab\LAB WEEK\Al2Cl2Br2_4th_Iso_Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A2) (B1) (A2) (A1) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) 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 symmetry-blocked form, NReq=37734152. 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) = -2352.40158898 A.U. after 11 cycles NFock= 11 Conv=0.81D-08 -V/T= 2.0096 4 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=1 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 0.043273821 0.000000000 0.000898342 2 13 -0.043273821 0.000000000 0.000898342 3 17 0.000000000 0.003074278 0.000125127 4 17 0.000000000 -0.003074278 0.000125127 5 17 -0.006558771 0.000000000 -0.001717495 6 17 0.006558771 0.000000000 -0.001717495 7 35 -0.005347595 0.000000000 0.000694026 8 35 0.005347595 0.000000000 0.000694026 ------------------------------------------------------------------- Cartesian Forces: Max 0.043273821 RMS 0.012773485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023805183 RMS 0.009876322 Search for a local minimum. Step number 6 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -4.39D-02 DEPred=-3.75D-02 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 5.15D-01 DXNew= 8.4853D-01 1.5450D+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 0.12619 0.14476 Eigenvalues --- 0.16390 0.17088 0.17789 0.18363 0.19495 Eigenvalues --- 0.19768 0.19768 0.19828 0.19828 0.25448 Eigenvalues --- 2.37876 2.66039 2.84225 RFO step: Lambda=-2.69912691D-03 EMin= 8.88201657D-02 Quartic linear search produced a step of 1.04099. Iteration 1 RMS(Cart)= 0.11344990 RMS(Int)= 0.01279735 Iteration 2 RMS(Cart)= 0.01672620 RMS(Int)= 0.00472642 Iteration 3 RMS(Cart)= 0.00014081 RMS(Int)= 0.00472491 Iteration 4 RMS(Cart)= 0.00000033 RMS(Int)= 0.00472491 ClnCor: largest displacement from symmetrization is 3.78D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.23663 0.00878 -0.06258 0.03127 -0.03131 4.20532 R2 4.23663 0.00878 -0.06258 0.03127 -0.03131 4.20532 R3 4.00079 -0.00502 -0.02696 -0.02293 -0.04989 3.95091 R4 4.34299 -0.00355 -0.04195 -0.02688 -0.06884 4.27415 R5 4.23663 0.00878 -0.06258 0.03127 -0.03131 4.20532 R6 4.23663 0.00878 -0.06258 0.03127 -0.03131 4.20532 R7 4.00079 -0.00502 -0.02696 -0.02293 -0.04989 3.95091 R8 4.34299 -0.00355 -0.04195 -0.02688 -0.06884 4.27415 A1 1.76450 -0.02381 -0.23121 0.00562 -0.22919 1.53530 A2 1.92270 0.00289 0.03810 -0.01499 0.01479 1.93748 A3 1.93390 0.00330 0.04096 -0.01485 0.01801 1.95192 A4 1.92270 0.00289 0.03810 -0.01499 0.01479 1.93748 A5 1.93390 0.00330 0.04096 -0.01485 0.01801 1.95192 A6 1.97509 0.00815 0.06215 0.04821 0.10163 2.07672 A7 1.76450 -0.02381 -0.23121 0.00562 -0.22919 1.53530 A8 1.92270 0.00289 0.03810 -0.01499 0.01479 1.93748 A9 1.93390 0.00330 0.04096 -0.01485 0.01801 1.95192 A10 1.92270 0.00289 0.03810 -0.01499 0.01479 1.93748 A11 1.93390 0.00330 0.04096 -0.01485 0.01801 1.95192 A12 1.97509 0.00815 0.06215 0.04821 0.10163 2.07672 A13 1.37708 0.02381 0.23121 -0.00562 0.22920 1.60628 A14 1.37708 0.02381 0.23121 -0.00562 0.22920 1.60628 D1 0.00472 0.00000 0.00004 -0.00088 -0.00108 0.00363 D2 2.03804 -0.00763 -0.06426 -0.02113 -0.08389 1.95415 D3 -2.04602 0.00746 0.06359 0.01942 0.08176 -1.96426 D4 -0.00472 0.00000 -0.00004 0.00088 0.00108 -0.00363 D5 -2.03804 0.00763 0.06426 0.02113 0.08389 -1.95415 D6 2.04602 -0.00746 -0.06359 -0.01942 -0.08176 1.96426 D7 -0.00472 0.00000 -0.00004 0.00088 0.00108 -0.00363 D8 -2.03804 0.00763 0.06426 0.02113 0.08389 -1.95415 D9 2.04602 -0.00746 -0.06359 -0.01942 -0.08176 1.96426 D10 0.00472 0.00000 0.00004 -0.00088 -0.00108 0.00363 D11 2.03804 -0.00763 -0.06426 -0.02113 -0.08389 1.95415 D12 -2.04602 0.00746 0.06359 0.01942 0.08176 -1.96426 Item Value Threshold Converged? Maximum Force 0.023805 0.000450 NO RMS Force 0.009876 0.000300 NO Maximum Displacement 0.351020 0.001800 NO RMS Displacement 0.126737 0.001200 NO Predicted change in Energy=-5.631194D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.601236 0.000000 0.454533 2 13 0 -1.601236 0.000000 0.454533 3 17 0 0.000000 -1.545396 0.458570 4 17 0 0.000000 1.545396 0.458570 5 17 0 2.647544 0.000000 2.264615 6 17 0 -2.647544 0.000000 2.264615 7 35 0 2.765561 0.000000 -1.484542 8 35 0 -2.765561 0.000000 -1.484542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.202472 0.000000 3 Cl 2.225359 2.225359 0.000000 4 Cl 2.225359 2.225359 3.090791 0.000000 5 Cl 2.090731 4.618282 3.558024 3.558024 0.000000 6 Cl 4.618282 2.090731 3.558024 3.558024 5.295089 7 Br 2.261784 4.777963 3.716485 3.716485 3.751014 8 Br 4.777963 2.261784 3.716485 3.716485 6.584671 6 7 8 6 Cl 0.000000 7 Br 6.584671 0.000000 8 Br 3.751014 5.531122 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.601236 0.451556 2 13 0 0.000000 -1.601236 0.451556 3 17 0 1.545396 0.000000 0.455594 4 17 0 -1.545396 0.000000 0.455594 5 17 0 0.000000 2.647544 2.261638 6 17 0 0.000000 -2.647544 2.261638 7 35 0 0.000000 2.765561 -1.487519 8 35 0 0.000000 -2.765561 -1.487519 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5625659 0.2523360 0.1968683 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 48 symmetry adapted cartesian basis functions of A1 symmetry. There are 17 symmetry adapted cartesian basis functions of A2 symmetry. There are 26 symmetry adapted cartesian basis functions of B1 symmetry. There are 39 symmetry adapted cartesian basis functions of B2 symmetry. There are 45 symmetry adapted basis functions of A1 symmetry. There are 17 symmetry adapted basis functions of A2 symmetry. There are 25 symmetry adapted basis functions of B1 symmetry. There are 37 symmetry adapted basis functions of B2 symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 838.8511218909 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= 4 SFac= 4.00D+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. 4 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= 45 17 25 37 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 45 17 25 37 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lmf12\Desktop\3rdyearlab\LAB WEEK\Al2Cl2Br2_4th_Iso_Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (A1) (B1) (A2) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (A1) (B1) (B2) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (A2) (A1) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) 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 symmetry-blocked form, NReq=37734152. 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) = -2352.41169625 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0095 4 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=1 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 0.013610096 0.000000000 0.001934848 2 13 -0.013610096 0.000000000 0.001934848 3 17 0.000000000 -0.025328706 -0.000072117 4 17 0.000000000 0.025328706 -0.000072117 5 17 0.000357244 0.000000000 0.002303712 6 17 -0.000357244 0.000000000 0.002303712 7 35 0.001550289 0.000000000 -0.004166443 8 35 -0.001550289 0.000000000 -0.004166443 ------------------------------------------------------------------- Cartesian Forces: Max 0.025328706 RMS 0.008444546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014377451 RMS 0.005696028 Search for a local minimum. Step number 7 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -1.01D-02 DEPred=-5.63D-03 R= 1.79D+00 TightC=F SS= 1.41D+00 RLast= 5.53D-01 DXNew= 1.4270D+00 1.6601D+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 0.08988 0.10118 0.11557 0.15480 Eigenvalues --- 0.16197 0.17088 0.17845 0.17845 0.17898 Eigenvalues --- 0.17898 0.17990 0.20158 0.20415 0.24541 Eigenvalues --- 2.53376 2.56160 2.84226 RFO step: Lambda=-4.52949295D-03 EMin= 8.88201657D-02 Quartic linear search produced a step of -0.23332. Iteration 1 RMS(Cart)= 0.03214684 RMS(Int)= 0.00082806 Iteration 2 RMS(Cart)= 0.00091114 RMS(Int)= 0.00067150 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00067150 ClnCor: largest displacement from symmetrization is 1.71D-12 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.20532 0.01438 0.00730 0.07800 0.08531 4.29062 R2 4.20532 0.01438 0.00730 0.07800 0.08531 4.29062 R3 3.95091 0.00217 0.01164 -0.00661 0.00503 3.95594 R4 4.27415 0.00437 0.01606 0.01779 0.03385 4.30800 R5 4.20532 0.01438 0.00730 0.07800 0.08531 4.29062 R6 4.20532 0.01438 0.00730 0.07800 0.08531 4.29062 R7 3.95091 0.00217 0.01164 -0.00661 0.00503 3.95594 R8 4.27415 0.00437 0.01606 0.01779 0.03385 4.30800 A1 1.53530 0.00691 0.05347 -0.00823 0.04586 1.58116 A2 1.93748 -0.00182 -0.00345 -0.00764 -0.00991 1.92757 A3 1.95192 -0.00198 -0.00420 -0.00714 -0.01019 1.94173 A4 1.93748 -0.00182 -0.00345 -0.00764 -0.00991 1.92757 A5 1.95192 -0.00198 -0.00420 -0.00714 -0.01019 1.94173 A6 2.07672 0.00176 -0.02371 0.02688 0.00394 2.08066 A7 1.53530 0.00691 0.05347 -0.00823 0.04586 1.58116 A8 1.93748 -0.00182 -0.00345 -0.00764 -0.00991 1.92757 A9 1.95192 -0.00198 -0.00420 -0.00714 -0.01019 1.94173 A10 1.93748 -0.00182 -0.00345 -0.00764 -0.00991 1.92757 A11 1.95192 -0.00198 -0.00420 -0.00714 -0.01019 1.94173 A12 2.07672 0.00176 -0.02371 0.02688 0.00394 2.08066 A13 1.60628 -0.00691 -0.05348 0.00823 -0.04586 1.56042 A14 1.60628 -0.00691 -0.05348 0.00823 -0.04586 1.56042 D1 0.00363 -0.00006 0.00025 -0.00028 0.00001 0.00364 D2 1.95415 0.00054 0.01957 -0.01268 0.00642 1.96057 D3 -1.96426 -0.00056 -0.01908 0.01185 -0.00678 -1.97104 D4 -0.00363 0.00006 -0.00025 0.00028 -0.00001 -0.00364 D5 -1.95415 -0.00054 -0.01957 0.01268 -0.00642 -1.96057 D6 1.96426 0.00056 0.01908 -0.01185 0.00678 1.97104 D7 -0.00363 0.00006 -0.00025 0.00028 -0.00001 -0.00364 D8 -1.95415 -0.00054 -0.01957 0.01268 -0.00642 -1.96057 D9 1.96426 0.00056 0.01908 -0.01185 0.00678 1.97104 D10 0.00363 -0.00006 0.00025 -0.00028 0.00001 0.00364 D11 1.95415 0.00054 0.01957 -0.01268 0.00642 1.96057 D12 -1.96426 -0.00056 -0.01908 0.01185 -0.00678 -1.97104 Item Value Threshold Converged? Maximum Force 0.014377 0.000450 NO RMS Force 0.005696 0.000300 NO Maximum Displacement 0.129242 0.001800 NO RMS Displacement 0.032485 0.001200 NO Predicted change in Energy=-3.442916D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.597136 0.000000 0.457835 2 13 0 -1.597136 0.000000 0.457835 3 17 0 0.000000 -1.613788 0.461963 4 17 0 0.000000 1.613788 0.461963 5 17 0 2.641200 0.000000 2.272284 6 17 0 -2.641200 0.000000 2.272284 7 35 0 2.766827 0.000000 -1.498906 8 35 0 -2.766827 0.000000 -1.498906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.194272 0.000000 3 Cl 2.270500 2.270500 0.000000 4 Cl 2.270500 2.270500 3.227575 0.000000 5 Cl 2.093393 4.610392 3.585737 3.585737 0.000000 6 Cl 4.610392 2.093393 3.585737 3.585737 5.282399 7 Br 2.279695 4.782573 3.755616 3.755616 3.773282 8 Br 4.782573 2.279695 3.755616 3.755616 6.593074 6 7 8 6 Cl 0.000000 7 Br 6.593074 0.000000 8 Br 3.773282 5.533654 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.597136 0.458172 2 13 0 0.000000 -1.597136 0.458172 3 17 0 1.613788 0.000000 0.462301 4 17 0 -1.613788 0.000000 0.462301 5 17 0 0.000000 2.641200 2.272621 6 17 0 0.000000 -2.641200 2.272621 7 35 0 0.000000 2.766827 -1.498569 8 35 0 0.000000 -2.766827 -1.498569 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5476071 0.2506885 0.1962964 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 48 symmetry adapted cartesian basis functions of A1 symmetry. There are 17 symmetry adapted cartesian basis functions of A2 symmetry. There are 26 symmetry adapted cartesian basis functions of B1 symmetry. There are 39 symmetry adapted cartesian basis functions of B2 symmetry. There are 45 symmetry adapted basis functions of A1 symmetry. There are 17 symmetry adapted basis functions of A2 symmetry. There are 25 symmetry adapted basis functions of B1 symmetry. There are 37 symmetry adapted basis functions of B2 symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 830.0466580714 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= 4 SFac= 4.00D+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. 4 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= 45 17 25 37 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 45 17 25 37 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lmf12\Desktop\3rdyearlab\LAB WEEK\Al2Cl2Br2_4th_Iso_Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (A1) (B1) (A1) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (A1) (B1) (B2) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (A2) (B1) (B2) (A1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) 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 symmetry-blocked form, NReq=37734152. 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) = -2352.41563894 A.U. after 11 cycles NFock= 11 Conv=0.32D-08 -V/T= 2.0096 4 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=1 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 0.008251499 0.000000000 -0.001059897 2 13 -0.008251499 0.000000000 -0.001059897 3 17 0.000000000 -0.005853682 -0.000196848 4 17 0.000000000 0.005853682 -0.000196848 5 17 -0.000522659 0.000000000 0.001108059 6 17 0.000522659 0.000000000 0.001108059 7 35 -0.001275335 0.000000000 0.000148686 8 35 0.001275335 0.000000000 0.000148686 ------------------------------------------------------------------- Cartesian Forces: Max 0.008251499 RMS 0.002981394 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004349903 RMS 0.001677250 Search for a local minimum. Step number 8 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 8 DE= -3.94D-03 DEPred=-3.44D-03 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 2.03D-01 DXNew= 2.4000D+00 6.0783D-01 Trust test= 1.15D+00 RLast= 2.03D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08713 0.08882 0.09770 0.10128 0.13993 Eigenvalues --- 0.15906 0.17088 0.17241 0.18204 0.18204 Eigenvalues --- 0.18259 0.18259 0.19888 0.20267 0.24493 Eigenvalues --- 2.52035 2.59295 2.84226 RFO step: Lambda=-6.67880234D-04 EMin= 8.71272028D-02 Quartic linear search produced a step of 0.29763. Iteration 1 RMS(Cart)= 0.01389759 RMS(Int)= 0.00010280 Iteration 2 RMS(Cart)= 0.00010415 RMS(Int)= 0.00002300 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002300 ClnCor: largest displacement from symmetrization is 2.78D-12 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.29062 0.00435 0.02539 0.02284 0.04822 4.33885 R2 4.29062 0.00435 0.02539 0.02284 0.04822 4.33885 R3 3.95594 0.00070 0.00150 -0.00061 0.00088 3.95682 R4 4.30800 -0.00078 0.01007 -0.02331 -0.01324 4.29476 R5 4.29062 0.00435 0.02539 0.02284 0.04822 4.33885 R6 4.29062 0.00435 0.02539 0.02284 0.04822 4.33885 R7 3.95594 0.00070 0.00150 -0.00061 0.00088 3.95682 R8 4.30800 -0.00078 0.01007 -0.02331 -0.01324 4.29476 A1 1.58116 -0.00041 0.01365 -0.01911 -0.00548 1.57568 A2 1.92757 -0.00045 -0.00295 -0.00272 -0.00571 1.92186 A3 1.94173 -0.00069 -0.00303 -0.00407 -0.00715 1.93458 A4 1.92757 -0.00045 -0.00295 -0.00272 -0.00571 1.92186 A5 1.94173 -0.00069 -0.00303 -0.00407 -0.00715 1.93458 A6 2.08066 0.00200 0.00117 0.02180 0.02294 2.10361 A7 1.58116 -0.00041 0.01365 -0.01911 -0.00548 1.57568 A8 1.92757 -0.00045 -0.00295 -0.00272 -0.00571 1.92186 A9 1.94173 -0.00069 -0.00303 -0.00407 -0.00715 1.93458 A10 1.92757 -0.00045 -0.00295 -0.00272 -0.00571 1.92186 A11 1.94173 -0.00069 -0.00303 -0.00407 -0.00715 1.93458 A12 2.08066 0.00200 0.00117 0.02180 0.02294 2.10361 A13 1.56042 0.00041 -0.01365 0.01911 0.00548 1.56590 A14 1.56042 0.00041 -0.01365 0.01911 0.00548 1.56590 D1 0.00364 -0.00014 0.00000 -0.00114 -0.00113 0.00250 D2 1.96057 -0.00086 0.00191 -0.01229 -0.01038 1.95019 D3 -1.97104 0.00091 -0.00202 0.01218 0.01015 -1.96089 D4 -0.00364 0.00014 0.00000 0.00114 0.00113 -0.00250 D5 -1.96057 0.00086 -0.00191 0.01229 0.01038 -1.95019 D6 1.97104 -0.00091 0.00202 -0.01218 -0.01015 1.96089 D7 -0.00364 0.00014 0.00000 0.00114 0.00113 -0.00250 D8 -1.96057 0.00086 -0.00191 0.01229 0.01038 -1.95019 D9 1.97104 -0.00091 0.00202 -0.01218 -0.01015 1.96089 D10 0.00364 -0.00014 0.00000 -0.00114 -0.00113 0.00250 D11 1.96057 -0.00086 0.00191 -0.01229 -0.01038 1.95019 D12 -1.97104 0.00091 -0.00202 0.01218 0.01015 -1.96089 Item Value Threshold Converged? Maximum Force 0.004350 0.000450 NO RMS Force 0.001677 0.000300 NO Maximum Displacement 0.042366 0.001800 NO RMS Displacement 0.013861 0.001200 NO Predicted change in Energy=-4.987377D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.619555 0.000000 0.457089 2 13 0 -1.619555 0.000000 0.457089 3 17 0 0.000000 -1.627494 0.459964 4 17 0 0.000000 1.627494 0.459964 5 17 0 2.643636 0.000000 2.283427 6 17 0 -2.643636 0.000000 2.283427 7 35 0 2.762479 0.000000 -1.507305 8 35 0 -2.762479 0.000000 -1.507305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.239111 0.000000 3 Cl 2.296020 2.296020 0.000000 4 Cl 2.296020 2.296020 3.254989 0.000000 5 Cl 2.093861 4.637921 3.600356 3.600356 0.000000 6 Cl 4.637921 2.093861 3.600356 3.600356 5.287271 7 Br 2.272689 4.802194 3.761672 3.761672 3.792594 8 Br 4.802194 2.272689 3.761672 3.761672 6.602706 6 7 8 6 Cl 0.000000 7 Br 6.602706 0.000000 8 Br 3.792594 5.524958 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.619555 0.459233 2 13 0 0.000000 -1.619555 0.459233 3 17 0 1.627494 0.000000 0.462109 4 17 0 -1.627494 0.000000 0.462109 5 17 0 0.000000 2.643636 2.285572 6 17 0 0.000000 -2.643636 2.285572 7 35 0 0.000000 2.762479 -1.505160 8 35 0 0.000000 -2.762479 -1.505160 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5415107 0.2501791 0.1956671 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 48 symmetry adapted cartesian basis functions of A1 symmetry. There are 17 symmetry adapted cartesian basis functions of A2 symmetry. There are 26 symmetry adapted cartesian basis functions of B1 symmetry. There are 39 symmetry adapted cartesian basis functions of B2 symmetry. There are 45 symmetry adapted basis functions of A1 symmetry. There are 17 symmetry adapted basis functions of A2 symmetry. There are 25 symmetry adapted basis functions of B1 symmetry. There are 37 symmetry adapted basis functions of B2 symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 825.6741449376 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= 4 SFac= 4.00D+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. 4 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= 45 17 25 37 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 45 17 25 37 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lmf12\Desktop\3rdyearlab\LAB WEEK\Al2Cl2Br2_4th_Iso_Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (A1) (B1) (B2) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (A2) (B2) (A1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) 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 symmetry-blocked form, NReq=37734152. 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) = -2352.41622534 A.U. after 10 cycles NFock= 10 Conv=0.35D-08 -V/T= 2.0097 4 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=1 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 0.000978532 0.000000000 0.000485027 2 13 -0.000978532 0.000000000 0.000485027 3 17 0.000000000 -0.000065603 -0.000077602 4 17 0.000000000 0.000065603 -0.000077602 5 17 -0.000393295 0.000000000 0.000359900 6 17 0.000393295 0.000000000 0.000359900 7 35 -0.000118299 0.000000000 -0.000767326 8 35 0.000118299 0.000000000 -0.000767326 ------------------------------------------------------------------- Cartesian Forces: Max 0.000978532 RMS 0.000417342 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000993486 RMS 0.000397032 Search for a local minimum. Step number 9 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 7 8 9 DE= -5.86D-04 DEPred=-4.99D-04 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 1.10D-01 DXNew= 2.4000D+00 3.2877D-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 --- 0.07230 0.08882 0.09598 0.10125 0.13425 Eigenvalues --- 0.16009 0.17088 0.17207 0.18136 0.18136 Eigenvalues --- 0.18183 0.18183 0.19988 0.20329 0.24997 Eigenvalues --- 2.53201 2.59550 2.84226 RFO step: Lambda=-4.03178577D-05 EMin= 7.22995580D-02 Quartic linear search produced a step of 0.13805. Iteration 1 RMS(Cart)= 0.00531129 RMS(Int)= 0.00001924 Iteration 2 RMS(Cart)= 0.00001577 RMS(Int)= 0.00001010 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001010 ClnCor: largest displacement from symmetrization is 1.13D-12 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.33885 0.00019 0.00666 -0.00028 0.00638 4.34522 R2 4.33885 0.00019 0.00666 -0.00028 0.00638 4.34522 R3 3.95682 0.00012 0.00012 0.00013 0.00025 3.95707 R4 4.29476 0.00060 -0.00183 0.00866 0.00683 4.30159 R5 4.33885 0.00019 0.00666 -0.00028 0.00638 4.34522 R6 4.33885 0.00019 0.00666 -0.00028 0.00638 4.34522 R7 3.95682 0.00012 0.00012 0.00013 0.00025 3.95707 R8 4.29476 0.00060 -0.00183 0.00866 0.00683 4.30159 A1 1.57568 -0.00026 -0.00076 -0.00372 -0.00448 1.57120 A2 1.92186 -0.00025 -0.00079 -0.00118 -0.00198 1.91988 A3 1.93458 -0.00030 -0.00099 -0.00137 -0.00238 1.93220 A4 1.92186 -0.00025 -0.00079 -0.00118 -0.00198 1.91988 A5 1.93458 -0.00030 -0.00099 -0.00137 -0.00238 1.93220 A6 2.10361 0.00099 0.00317 0.00604 0.00921 2.11282 A7 1.57568 -0.00026 -0.00076 -0.00372 -0.00448 1.57120 A8 1.92186 -0.00025 -0.00079 -0.00118 -0.00198 1.91988 A9 1.93458 -0.00030 -0.00099 -0.00137 -0.00238 1.93220 A10 1.92186 -0.00025 -0.00079 -0.00118 -0.00198 1.91988 A11 1.93458 -0.00030 -0.00099 -0.00137 -0.00238 1.93220 A12 2.10361 0.00099 0.00317 0.00604 0.00921 2.11282 A13 1.56590 0.00026 0.00076 0.00372 0.00449 1.57039 A14 1.56590 0.00026 0.00076 0.00372 0.00449 1.57039 D1 0.00250 -0.00005 -0.00016 -0.00036 -0.00052 0.00199 D2 1.95019 -0.00046 -0.00143 -0.00328 -0.00470 1.94549 D3 -1.96089 0.00044 0.00140 0.00289 0.00427 -1.95662 D4 -0.00250 0.00005 0.00016 0.00036 0.00052 -0.00199 D5 -1.95019 0.00046 0.00143 0.00328 0.00470 -1.94549 D6 1.96089 -0.00044 -0.00140 -0.00289 -0.00427 1.95662 D7 -0.00250 0.00005 0.00016 0.00036 0.00052 -0.00199 D8 -1.95019 0.00046 0.00143 0.00328 0.00470 -1.94549 D9 1.96089 -0.00044 -0.00140 -0.00289 -0.00427 1.95662 D10 0.00250 -0.00005 -0.00016 -0.00036 -0.00052 0.00199 D11 1.95019 -0.00046 -0.00143 -0.00328 -0.00470 1.94549 D12 -1.96089 0.00044 0.00140 0.00289 0.00427 -1.95662 Item Value Threshold Converged? Maximum Force 0.000993 0.000450 NO RMS Force 0.000397 0.000300 NO Maximum Displacement 0.013832 0.001800 NO RMS Displacement 0.005310 0.001200 NO Predicted change in Energy=-2.790013D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.625587 0.000000 0.458111 2 13 0 -1.625587 0.000000 0.458111 3 17 0 0.000000 -1.626246 0.460395 4 17 0 0.000000 1.626246 0.460395 5 17 0 2.641250 0.000000 2.289294 6 17 0 -2.641250 0.000000 2.289294 7 35 0 2.761318 0.000000 -1.514624 8 35 0 -2.761318 0.000000 -1.514624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.251174 0.000000 3 Cl 2.299394 2.299394 0.000000 4 Cl 2.299394 2.299394 3.252491 0.000000 5 Cl 2.093993 4.643181 3.600799 3.600799 0.000000 6 Cl 4.643181 2.093993 3.600799 3.600799 5.282500 7 Br 2.276306 4.810054 3.764339 3.764339 3.805813 8 Br 4.810054 2.276306 3.764339 3.764339 6.607385 6 7 8 6 Cl 0.000000 7 Br 6.607385 0.000000 8 Br 3.805813 5.522636 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.625587 0.461912 2 13 0 0.000000 -1.625587 0.461912 3 17 0 1.626246 0.000000 0.464196 4 17 0 -1.626246 0.000000 0.464196 5 17 0 0.000000 2.641250 2.293096 6 17 0 0.000000 -2.641250 2.293096 7 35 0 0.000000 2.761318 -1.510823 8 35 0 0.000000 -2.761318 -1.510823 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5385790 0.2503182 0.1953248 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 48 symmetry adapted cartesian basis functions of A1 symmetry. There are 17 symmetry adapted cartesian basis functions of A2 symmetry. There are 26 symmetry adapted cartesian basis functions of B1 symmetry. There are 39 symmetry adapted cartesian basis functions of B2 symmetry. There are 45 symmetry adapted basis functions of A1 symmetry. There are 17 symmetry adapted basis functions of A2 symmetry. There are 25 symmetry adapted basis functions of B1 symmetry. There are 37 symmetry adapted basis functions of B2 symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 824.9754420129 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= 4 SFac= 4.00D+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. 4 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= 45 17 25 37 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 45 17 25 37 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lmf12\Desktop\3rdyearlab\LAB WEEK\Al2Cl2Br2_4th_Iso_Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (A1) (B1) (B2) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (A2) (B2) (A1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=37734152. 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) = -2352.41625412 A.U. after 8 cycles NFock= 8 Conv=0.41D-08 -V/T= 2.0097 4 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=1 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 0.000124426 0.000000000 -0.000232622 2 13 -0.000124426 0.000000000 -0.000232622 3 17 0.000000000 0.000196594 -0.000094187 4 17 0.000000000 -0.000196594 -0.000094187 5 17 -0.000234615 0.000000000 0.000058527 6 17 0.000234615 0.000000000 0.000058527 7 35 -0.000429423 0.000000000 0.000268282 8 35 0.000429423 0.000000000 0.000268282 ------------------------------------------------------------------- Cartesian Forces: Max 0.000429423 RMS 0.000189729 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000472821 RMS 0.000235259 Search for a local minimum. Step number 10 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 DE= -2.88D-05 DEPred=-2.79D-05 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 2.66D-02 DXNew= 2.4000D+00 7.9786D-02 Trust test= 1.03D+00 RLast= 2.66D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.05801 0.08882 0.10121 0.11885 0.13240 Eigenvalues --- 0.16066 0.17088 0.17168 0.18091 0.18091 Eigenvalues --- 0.18136 0.18136 0.20080 0.20362 0.25057 Eigenvalues --- 2.53617 2.59415 2.84226 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-4.23928525D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.01134 -0.01134 Iteration 1 RMS(Cart)= 0.00269657 RMS(Int)= 0.00000242 Iteration 2 RMS(Cart)= 0.00000262 RMS(Int)= 0.00000038 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000038 ClnCor: largest displacement from symmetrization is 1.81D-12 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34522 -0.00026 0.00007 0.00017 0.00025 4.34547 R2 4.34522 -0.00026 0.00007 0.00017 0.00025 4.34547 R3 3.95707 -0.00006 0.00000 -0.00027 -0.00026 3.95681 R4 4.30159 -0.00045 0.00008 -0.00360 -0.00352 4.29808 R5 4.34522 -0.00026 0.00007 0.00017 0.00025 4.34547 R6 4.34522 -0.00026 0.00007 0.00017 0.00025 4.34547 R7 3.95707 -0.00006 0.00000 -0.00027 -0.00026 3.95681 R8 4.30159 -0.00045 0.00008 -0.00360 -0.00352 4.29808 A1 1.57120 0.00024 -0.00005 0.00014 0.00009 1.57129 A2 1.91988 -0.00016 -0.00002 -0.00093 -0.00095 1.91892 A3 1.93220 -0.00024 -0.00003 -0.00142 -0.00144 1.93076 A4 1.91988 -0.00016 -0.00002 -0.00093 -0.00095 1.91892 A5 1.93220 -0.00024 -0.00003 -0.00142 -0.00144 1.93076 A6 2.11282 0.00047 0.00010 0.00350 0.00361 2.11642 A7 1.57120 0.00024 -0.00005 0.00014 0.00009 1.57129 A8 1.91988 -0.00016 -0.00002 -0.00093 -0.00095 1.91892 A9 1.93220 -0.00024 -0.00003 -0.00142 -0.00144 1.93076 A10 1.91988 -0.00016 -0.00002 -0.00093 -0.00095 1.91892 A11 1.93220 -0.00024 -0.00003 -0.00142 -0.00144 1.93076 A12 2.11282 0.00047 0.00010 0.00350 0.00361 2.11642 A13 1.57039 -0.00024 0.00005 -0.00014 -0.00009 1.57030 A14 1.57039 -0.00024 0.00005 -0.00014 -0.00009 1.57030 D1 0.00199 -0.00006 -0.00001 -0.00047 -0.00047 0.00151 D2 1.94549 -0.00015 -0.00005 -0.00155 -0.00160 1.94389 D3 -1.95662 0.00014 0.00005 0.00123 0.00127 -1.95535 D4 -0.00199 0.00006 0.00001 0.00047 0.00047 -0.00151 D5 -1.94549 0.00015 0.00005 0.00155 0.00160 -1.94389 D6 1.95662 -0.00014 -0.00005 -0.00123 -0.00127 1.95535 D7 -0.00199 0.00006 0.00001 0.00047 0.00047 -0.00151 D8 -1.94549 0.00015 0.00005 0.00155 0.00160 -1.94389 D9 1.95662 -0.00014 -0.00005 -0.00123 -0.00127 1.95535 D10 0.00199 -0.00006 -0.00001 -0.00047 -0.00047 0.00151 D11 1.94549 -0.00015 -0.00005 -0.00155 -0.00160 1.94389 D12 -1.95662 0.00014 0.00005 0.00123 0.00127 -1.95535 Item Value Threshold Converged? Maximum Force 0.000473 0.000450 NO RMS Force 0.000235 0.000300 YES Maximum Displacement 0.008597 0.001800 NO RMS Displacement 0.002696 0.001200 NO Predicted change in Energy=-5.121423D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.625608 0.000000 0.457951 2 13 0 -1.625608 0.000000 0.457951 3 17 0 0.000000 -1.626409 0.459690 4 17 0 0.000000 1.626409 0.459690 5 17 0 2.637980 0.000000 2.290797 6 17 0 -2.637980 0.000000 2.290797 7 35 0 2.756769 0.000000 -1.515262 8 35 0 -2.756769 0.000000 -1.515262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.251216 0.000000 3 Cl 2.299524 2.299524 0.000000 4 Cl 2.299524 2.299524 3.252818 0.000000 5 Cl 2.093853 4.640852 3.599597 3.599597 0.000000 6 Cl 4.640852 2.093853 3.599597 3.599597 5.275960 7 Br 2.274444 4.806121 3.761039 3.761039 3.807912 8 Br 4.806121 2.274444 3.761039 3.761039 6.602227 6 7 8 6 Cl 0.000000 7 Br 6.602227 0.000000 8 Br 3.807912 5.513537 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.625608 0.461884 2 13 0 0.000000 -1.625608 0.461884 3 17 0 1.626409 0.000000 0.463623 4 17 0 -1.626409 0.000000 0.463623 5 17 0 0.000000 2.637980 2.294730 6 17 0 0.000000 -2.637980 2.294730 7 35 0 0.000000 2.756769 -1.511329 8 35 0 0.000000 -2.756769 -1.511329 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5381410 0.2509557 0.1956605 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 48 symmetry adapted cartesian basis functions of A1 symmetry. There are 17 symmetry adapted cartesian basis functions of A2 symmetry. There are 26 symmetry adapted cartesian basis functions of B1 symmetry. There are 39 symmetry adapted cartesian basis functions of B2 symmetry. There are 45 symmetry adapted basis functions of A1 symmetry. There are 17 symmetry adapted basis functions of A2 symmetry. There are 25 symmetry adapted basis functions of B1 symmetry. There are 37 symmetry adapted basis functions of B2 symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 825.1982766023 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= 4 SFac= 4.00D+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. 4 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= 45 17 25 37 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 45 17 25 37 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lmf12\Desktop\3rdyearlab\LAB WEEK\Al2Cl2Br2_4th_Iso_Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (A1) (B1) (B2) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (A2) (B2) (A1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=37734152. 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 4 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=1 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 -0.000276122 0.000000000 0.000097124 2 13 0.000276122 0.000000000 0.000097124 3 17 0.000000000 0.000181003 -0.000059058 4 17 0.000000000 -0.000181003 -0.000059058 5 17 -0.000127552 0.000000000 0.000051741 6 17 0.000127552 0.000000000 0.000051741 7 35 -0.000093363 0.000000000 -0.000089808 8 35 0.000093363 0.000000000 -0.000089808 ------------------------------------------------------------------- Cartesian Forces: Max 0.000276122 RMS 0.000114621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000263656 RMS 0.000147458 Search for a local minimum. Step number 11 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 DE= -6.95D-06 DEPred=-5.12D-06 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 8.99D-03 DXNew= 2.4000D+00 2.6965D-02 Trust test= 1.36D+00 RLast= 8.99D-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 0.11572 0.13719 Eigenvalues --- 0.16075 0.16172 0.17088 0.17584 0.18088 Eigenvalues --- 0.18088 0.18131 0.18131 0.20248 0.20368 Eigenvalues --- 2.53653 2.59422 2.84226 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 RFO step: Lambda=-2.17210511D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.55153 -0.51952 -0.03201 Iteration 1 RMS(Cart)= 0.00351711 RMS(Int)= 0.00000237 Iteration 2 RMS(Cart)= 0.00000240 RMS(Int)= 0.00000038 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000038 ClnCor: largest displacement from symmetrization is 1.59D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34547 -0.00024 0.00034 -0.00183 -0.00149 4.34398 R2 4.34547 -0.00024 0.00034 -0.00183 -0.00149 4.34398 R3 3.95681 -0.00002 -0.00014 0.00014 0.00000 3.95681 R4 4.29808 0.00003 -0.00172 0.00150 -0.00022 4.29785 R5 4.34547 -0.00024 0.00034 -0.00183 -0.00149 4.34398 R6 4.34547 -0.00024 0.00034 -0.00183 -0.00149 4.34398 R7 3.95681 -0.00002 -0.00014 0.00014 0.00000 3.95681 R8 4.29808 0.00003 -0.00172 0.00150 -0.00022 4.29785 A1 1.57129 0.00022 -0.00010 0.00124 0.00114 1.57243 A2 1.91892 -0.00011 -0.00059 -0.00055 -0.00114 1.91778 A3 1.93076 -0.00014 -0.00087 -0.00078 -0.00166 1.92910 A4 1.91892 -0.00011 -0.00059 -0.00055 -0.00114 1.91778 A5 1.93076 -0.00014 -0.00087 -0.00078 -0.00166 1.92910 A6 2.11642 0.00026 0.00228 0.00133 0.00362 2.12004 A7 1.57129 0.00022 -0.00010 0.00124 0.00114 1.57243 A8 1.91892 -0.00011 -0.00059 -0.00055 -0.00114 1.91778 A9 1.93076 -0.00014 -0.00087 -0.00078 -0.00166 1.92910 A10 1.91892 -0.00011 -0.00059 -0.00055 -0.00114 1.91778 A11 1.93076 -0.00014 -0.00087 -0.00078 -0.00166 1.92910 A12 2.11642 0.00026 0.00228 0.00133 0.00362 2.12004 A13 1.57030 -0.00022 0.00010 -0.00124 -0.00114 1.56916 A14 1.57030 -0.00022 0.00010 -0.00124 -0.00114 1.56916 D1 0.00151 -0.00004 -0.00028 -0.00038 -0.00066 0.00085 D2 1.94389 -0.00008 -0.00103 -0.00057 -0.00160 1.94228 D3 -1.95535 0.00005 0.00084 0.00008 0.00091 -1.95443 D4 -0.00151 0.00004 0.00028 0.00038 0.00066 -0.00085 D5 -1.94389 0.00008 0.00103 0.00057 0.00160 -1.94228 D6 1.95535 -0.00005 -0.00084 -0.00008 -0.00091 1.95443 D7 -0.00151 0.00004 0.00028 0.00038 0.00066 -0.00085 D8 -1.94389 0.00008 0.00103 0.00057 0.00160 -1.94228 D9 1.95535 -0.00005 -0.00084 -0.00008 -0.00091 1.95443 D10 0.00151 -0.00004 -0.00028 -0.00038 -0.00066 0.00085 D11 1.94389 -0.00008 -0.00103 -0.00057 -0.00160 1.94228 D12 -1.95535 0.00005 0.00084 0.00008 0.00091 -1.95443 Item Value Threshold Converged? Maximum Force 0.000264 0.000450 YES RMS Force 0.000147 0.000300 YES Maximum Displacement 0.009377 0.001800 NO RMS Displacement 0.003518 0.001200 NO Predicted change in Energy=-3.334550D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.624123 0.000000 0.458129 2 13 0 -1.624123 0.000000 0.458129 3 17 0 0.000000 -1.626778 0.459105 4 17 0 0.000000 1.626778 0.459105 5 17 0 2.633038 0.000000 2.292880 6 17 0 -2.633038 0.000000 2.292880 7 35 0 2.751807 0.000000 -1.516938 8 35 0 -2.751807 0.000000 -1.516938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.248245 0.000000 3 Cl 2.298735 2.298735 0.000000 4 Cl 2.298735 2.298735 3.253556 0.000000 5 Cl 2.093854 4.635702 3.597503 3.597503 0.000000 6 Cl 4.635702 2.093854 3.597503 3.597503 5.266077 7 Br 2.274326 4.801005 3.758137 3.758137 3.811669 8 Br 4.801005 2.274326 3.758137 3.758137 6.596307 6 7 8 6 Cl 0.000000 7 Br 6.596307 0.000000 8 Br 3.811669 5.503614 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.624123 0.462438 2 13 0 0.000000 -1.624123 0.462438 3 17 0 1.626778 0.000000 0.463415 4 17 0 -1.626778 0.000000 0.463415 5 17 0 0.000000 2.633038 2.297190 6 17 0 0.000000 -2.633038 2.297190 7 35 0 0.000000 2.751807 -1.512628 8 35 0 0.000000 -2.751807 -1.512628 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5372794 0.2517448 0.1960380 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 48 symmetry adapted cartesian basis functions of A1 symmetry. There are 17 symmetry adapted cartesian basis functions of A2 symmetry. There are 26 symmetry adapted cartesian basis functions of B1 symmetry. There are 39 symmetry adapted cartesian basis functions of B2 symmetry. There are 45 symmetry adapted basis functions of A1 symmetry. There are 17 symmetry adapted basis functions of A2 symmetry. There are 25 symmetry adapted basis functions of B1 symmetry. There are 37 symmetry adapted basis functions of B2 symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 825.5602013271 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= 4 SFac= 4.00D+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. 4 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= 45 17 25 37 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 45 17 25 37 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lmf12\Desktop\3rdyearlab\LAB WEEK\Al2Cl2Br2_4th_Iso_Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (A1) (B2) (B1) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (A2) (B2) (A1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=37734152. 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 4 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=1 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 -0.000201201 0.000000000 0.000100604 2 13 0.000201201 0.000000000 0.000100604 3 17 0.000000000 0.000061307 -0.000035753 4 17 0.000000000 -0.000061307 -0.000035753 5 17 -0.000028253 0.000000000 -0.000000056 6 17 0.000028253 0.000000000 -0.000000056 7 35 0.000028102 0.000000000 -0.000064795 8 35 -0.000028102 0.000000000 -0.000064795 ------------------------------------------------------------------- Cartesian Forces: Max 0.000201201 RMS 0.000071546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000096002 RMS 0.000052978 Search for a local minimum. Step number 12 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 DE= -4.10D-06 DEPred=-3.33D-06 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 8.48D-03 DXNew= 2.4000D+00 2.5439D-02 Trust test= 1.23D+00 RLast= 8.48D-03 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.05669 0.08500 0.08882 0.10933 0.13944 Eigenvalues --- 0.14324 0.16078 0.17088 0.17460 0.18094 Eigenvalues --- 0.18094 0.18135 0.18135 0.20169 0.20371 Eigenvalues --- 2.53611 2.59457 2.84226 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 RFO step: Lambda=-3.07490557D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.56347 -0.86519 0.24847 0.05325 Iteration 1 RMS(Cart)= 0.00122337 RMS(Int)= 0.00000094 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000091 ClnCor: largest displacement from symmetrization is 3.07D-12 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34398 -0.00009 -0.00125 0.00006 -0.00119 4.34279 R2 4.34398 -0.00009 -0.00125 0.00006 -0.00119 4.34279 R3 3.95681 -0.00001 0.00007 -0.00010 -0.00003 3.95678 R4 4.29785 0.00007 0.00057 0.00001 0.00059 4.29844 R5 4.34398 -0.00009 -0.00125 0.00006 -0.00119 4.34279 R6 4.34398 -0.00009 -0.00125 0.00006 -0.00119 4.34279 R7 3.95681 -0.00001 0.00007 -0.00010 -0.00003 3.95678 R8 4.29785 0.00007 0.00057 0.00001 0.00059 4.29844 A1 1.57243 0.00010 0.00086 0.00005 0.00091 1.57334 A2 1.91778 -0.00003 -0.00025 -0.00002 -0.00027 1.91752 A3 1.92910 -0.00003 -0.00037 -0.00001 -0.00037 1.92873 A4 1.91778 -0.00003 -0.00025 -0.00002 -0.00027 1.91752 A5 1.92910 -0.00003 -0.00037 -0.00001 -0.00037 1.92873 A6 2.12004 0.00003 0.00046 0.00001 0.00047 2.12050 A7 1.57243 0.00010 0.00086 0.00005 0.00091 1.57334 A8 1.91778 -0.00003 -0.00025 -0.00002 -0.00027 1.91752 A9 1.92910 -0.00003 -0.00037 -0.00001 -0.00037 1.92873 A10 1.91778 -0.00003 -0.00025 -0.00002 -0.00027 1.91752 A11 1.92910 -0.00003 -0.00037 -0.00001 -0.00037 1.92873 A12 2.12004 0.00003 0.00046 0.00001 0.00047 2.12050 A13 1.56916 -0.00010 -0.00086 -0.00005 -0.00091 1.56825 A14 1.56916 -0.00010 -0.00086 -0.00005 -0.00091 1.56825 D1 0.00085 -0.00002 -0.00020 -0.00020 -0.00040 0.00045 D2 1.94228 -0.00002 -0.00017 -0.00020 -0.00037 1.94191 D3 -1.95443 -0.00002 -0.00010 -0.00021 -0.00031 -1.95474 D4 -0.00085 0.00002 0.00020 0.00020 0.00040 -0.00045 D5 -1.94228 0.00002 0.00017 0.00020 0.00037 -1.94191 D6 1.95443 0.00002 0.00010 0.00021 0.00031 1.95474 D7 -0.00085 0.00002 0.00020 0.00020 0.00040 -0.00045 D8 -1.94228 0.00002 0.00017 0.00020 0.00037 -1.94191 D9 1.95443 0.00002 0.00010 0.00021 0.00031 1.95474 D10 0.00085 -0.00002 -0.00020 -0.00020 -0.00040 0.00045 D11 1.94228 -0.00002 -0.00017 -0.00020 -0.00037 1.94191 D12 -1.95443 -0.00002 -0.00010 -0.00021 -0.00031 -1.95474 Item Value Threshold Converged? Maximum Force 0.000096 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.003778 0.001800 NO RMS Displacement 0.001223 0.001200 NO Predicted change in Energy=-4.989380D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.622936 0.000000 0.458211 2 13 0 -1.622936 0.000000 0.458211 3 17 0 0.000000 -1.627069 0.458727 4 17 0 0.000000 1.627069 0.458727 5 17 0 2.631039 0.000000 2.293392 6 17 0 -2.631039 0.000000 2.293392 7 35 0 2.750722 0.000000 -1.517155 8 35 0 -2.750722 0.000000 -1.517155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245873 0.000000 3 Cl 2.298103 2.298103 0.000000 4 Cl 2.298103 2.298103 3.254139 0.000000 5 Cl 2.093839 4.632947 3.596626 3.596626 0.000000 6 Cl 4.632947 2.093839 3.596626 3.596626 5.262079 7 Br 2.274637 4.799058 3.757384 3.757384 3.812426 8 Br 4.799058 2.274637 3.757384 3.757384 6.594211 6 7 8 6 Cl 0.000000 7 Br 6.594211 0.000000 8 Br 3.812426 5.501444 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.622936 0.462573 2 13 0 0.000000 -1.622936 0.462573 3 17 0 1.627069 0.000000 0.463089 4 17 0 -1.627069 0.000000 0.463089 5 17 0 0.000000 2.631039 2.297754 6 17 0 0.000000 -2.631039 2.297754 7 35 0 0.000000 2.750722 -1.512794 8 35 0 0.000000 -2.750722 -1.512794 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5371014 0.2519732 0.1961629 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 48 symmetry adapted cartesian basis functions of A1 symmetry. There are 17 symmetry adapted cartesian basis functions of A2 symmetry. There are 26 symmetry adapted cartesian basis functions of B1 symmetry. There are 39 symmetry adapted cartesian basis functions of B2 symmetry. There are 45 symmetry adapted basis functions of A1 symmetry. There are 17 symmetry adapted basis functions of A2 symmetry. There are 25 symmetry adapted basis functions of B1 symmetry. There are 37 symmetry adapted basis functions of B2 symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 825.7393401324 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= 4 SFac= 4.00D+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. 4 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= 45 17 25 37 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 45 17 25 37 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lmf12\Desktop\3rdyearlab\LAB WEEK\Al2Cl2Br2_4th_Iso_Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (A1) (B1) (B2) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (A2) (B2) (A1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=37734152. 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=0.20D-08 -V/T= 2.0097 4 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=1 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 -0.000001489 0.000000000 0.000025298 2 13 0.000001489 0.000000000 0.000025298 3 17 0.000000000 -0.000002342 -0.000032581 4 17 0.000000000 0.000002342 -0.000032581 5 17 -0.000004755 0.000000000 0.000002748 6 17 0.000004755 0.000000000 0.000002748 7 35 0.000010044 0.000000000 0.000004535 8 35 -0.000010044 0.000000000 0.000004535 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032581 RMS 0.000012453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022669 RMS 0.000012077 Search for a local minimum. Step number 13 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 DE= -5.64D-07 DEPred=-4.99D-07 R= 1.13D+00 Trust test= 1.13D+00 RLast= 3.54D-03 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.05295 0.06860 0.08882 0.12428 0.14096 Eigenvalues --- 0.14840 0.16074 0.17088 0.17493 0.18101 Eigenvalues --- 0.18101 0.18141 0.18141 0.20142 0.20369 Eigenvalues --- 2.53553 2.59486 2.84226 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.59208922D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.28392 -0.41207 0.19937 -0.05946 -0.01175 Iteration 1 RMS(Cart)= 0.00031639 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000020 ClnCor: largest displacement from symmetrization is 2.86D-12 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34279 0.00000 -0.00006 -0.00001 -0.00006 4.34272 R2 4.34279 0.00000 -0.00006 -0.00001 -0.00006 4.34272 R3 3.95678 0.00000 -0.00002 0.00002 0.00000 3.95678 R4 4.29844 0.00000 0.00002 0.00000 0.00002 4.29846 R5 4.34279 0.00000 -0.00006 -0.00001 -0.00006 4.34272 R6 4.34279 0.00000 -0.00006 -0.00001 -0.00006 4.34272 R7 3.95678 0.00000 -0.00002 0.00002 0.00000 3.95678 R8 4.29844 0.00000 0.00002 0.00000 0.00002 4.29846 A1 1.57334 0.00000 0.00007 -0.00001 0.00006 1.57340 A2 1.91752 0.00000 -0.00002 0.00000 -0.00002 1.91749 A3 1.92873 0.00000 -0.00002 0.00001 -0.00002 1.92871 A4 1.91752 0.00000 -0.00002 0.00000 -0.00002 1.91749 A5 1.92873 0.00000 -0.00002 0.00001 -0.00002 1.92871 A6 2.12050 -0.00001 0.00003 0.00000 0.00003 2.12054 A7 1.57334 0.00000 0.00007 -0.00001 0.00006 1.57340 A8 1.91752 0.00000 -0.00002 0.00000 -0.00002 1.91749 A9 1.92873 0.00000 -0.00002 0.00001 -0.00002 1.92871 A10 1.91752 0.00000 -0.00002 0.00000 -0.00002 1.91749 A11 1.92873 0.00000 -0.00002 0.00001 -0.00002 1.92871 A12 2.12050 -0.00001 0.00003 0.00000 0.00003 2.12054 A13 1.56825 0.00000 -0.00007 0.00001 -0.00006 1.56819 A14 1.56825 0.00000 -0.00007 0.00001 -0.00006 1.56819 D1 0.00045 -0.00002 -0.00007 -0.00020 -0.00027 0.00018 D2 1.94191 -0.00002 -0.00007 -0.00021 -0.00028 1.94163 D3 -1.95474 -0.00002 -0.00006 -0.00021 -0.00027 -1.95501 D4 -0.00045 0.00002 0.00007 0.00020 0.00027 -0.00018 D5 -1.94191 0.00002 0.00007 0.00021 0.00028 -1.94163 D6 1.95474 0.00002 0.00006 0.00021 0.00027 1.95501 D7 -0.00045 0.00002 0.00007 0.00020 0.00027 -0.00018 D8 -1.94191 0.00002 0.00007 0.00021 0.00028 -1.94163 D9 1.95474 0.00002 0.00006 0.00021 0.00027 1.95501 D10 0.00045 -0.00002 -0.00007 -0.00020 -0.00027 0.00018 D11 1.94191 -0.00002 -0.00007 -0.00021 -0.00028 1.94163 D12 -1.95474 -0.00002 -0.00006 -0.00021 -0.00027 -1.95501 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000867 0.001800 YES RMS Displacement 0.000316 0.001200 YES Predicted change in Energy=-2.548056D-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) 2.2981 -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) 90.1457 -DE/DX = 0.0 ! ! A2 A(3,1,5) 109.8656 -DE/DX = 0.0 ! ! A3 A(3,1,7) 110.508 -DE/DX = 0.0 ! ! A4 A(4,1,5) 109.8656 -DE/DX = 0.0 ! ! A5 A(4,1,7) 110.508 -DE/DX = 0.0 ! ! A6 A(5,1,7) 121.496 -DE/DX = 0.0 ! ! A7 A(3,2,4) 90.1457 -DE/DX = 0.0 ! ! A8 A(3,2,6) 109.8656 -DE/DX = 0.0 ! ! A9 A(3,2,8) 110.508 -DE/DX = 0.0 ! ! A10 A(4,2,6) 109.8656 -DE/DX = 0.0 ! ! A11 A(4,2,8) 110.508 -DE/DX = 0.0 ! ! A12 A(6,2,8) 121.496 -DE/DX = 0.0 ! ! A13 A(1,3,2) 89.8543 -DE/DX = 0.0 ! ! A14 A(1,4,2) 89.8543 -DE/DX = 0.0 ! ! D1 D(4,1,3,2) 0.0257 -DE/DX = 0.0 ! ! D2 D(5,1,3,2) 111.2633 -DE/DX = 0.0 ! ! D3 D(7,1,3,2) -111.9984 -DE/DX = 0.0 ! ! D4 D(3,1,4,2) -0.0257 -DE/DX = 0.0 ! ! D5 D(5,1,4,2) -111.2633 -DE/DX = 0.0 ! ! D6 D(7,1,4,2) 111.9984 -DE/DX = 0.0 ! ! D7 D(4,2,3,1) -0.0257 -DE/DX = 0.0 ! ! D8 D(6,2,3,1) -111.2633 -DE/DX = 0.0 ! ! D9 D(8,2,3,1) 111.9984 -DE/DX = 0.0 ! ! D10 D(3,2,4,1) 0.0257 -DE/DX = 0.0 ! ! D11 D(6,2,4,1) 111.2633 -DE/DX = 0.0 ! ! D12 D(8,2,4,1) -111.9984 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.622936 0.000000 0.458211 2 13 0 -1.622936 0.000000 0.458211 3 17 0 0.000000 -1.627069 0.458727 4 17 0 0.000000 1.627069 0.458727 5 17 0 2.631039 0.000000 2.293392 6 17 0 -2.631039 0.000000 2.293392 7 35 0 2.750722 0.000000 -1.517155 8 35 0 -2.750722 0.000000 -1.517155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245873 0.000000 3 Cl 2.298103 2.298103 0.000000 4 Cl 2.298103 2.298103 3.254139 0.000000 5 Cl 2.093839 4.632947 3.596626 3.596626 0.000000 6 Cl 4.632947 2.093839 3.596626 3.596626 5.262079 7 Br 2.274637 4.799058 3.757384 3.757384 3.812426 8 Br 4.799058 2.274637 3.757384 3.757384 6.594211 6 7 8 6 Cl 0.000000 7 Br 6.594211 0.000000 8 Br 3.812426 5.501444 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.622936 0.462573 2 13 0 0.000000 -1.622936 0.462573 3 17 0 1.627069 0.000000 0.463089 4 17 0 -1.627069 0.000000 0.463089 5 17 0 0.000000 2.631039 2.297754 6 17 0 0.000000 -2.631039 2.297754 7 35 0 0.000000 2.750722 -1.512794 8 35 0 0.000000 -2.750722 -1.512794 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5371014 0.2519732 0.1961629 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (A1) (B1) (B2) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (A2) (B2) (A1) Virtual (A1) (B2) (B1) (B2) (A1) (A2) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) (A1) (B1) (A2) (B1) (A2) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.59182-101.59180-101.53729-101.53728 -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 0.37535 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 0.64126 0.65071 0.65101 Alpha virt. eigenvalues -- 0.66651 0.69241 0.73926 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 -- 0.97373 0.97519 1.05781 1.06504 1.09204 Alpha virt. eigenvalues -- 1.14468 1.25506 1.25831 19.16211 19.51568 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.289962 -0.043783 0.199070 0.199070 0.420138 -0.004531 2 Al -0.043783 11.289962 0.199070 0.199070 -0.004531 0.420138 3 Cl 0.199070 0.199070 16.884115 -0.050100 -0.018398 -0.018398 4 Cl 0.199070 0.199070 -0.050100 16.884115 -0.018398 -0.018398 5 Cl 0.420138 -0.004531 -0.018398 -0.018398 16.823441 0.000022 6 Cl -0.004531 0.420138 -0.018398 -0.018398 0.000022 16.823441 7 Br 0.449264 -0.002273 -0.018079 -0.018079 -0.017297 -0.000003 8 Br -0.002273 0.449264 -0.018079 -0.018079 -0.000003 -0.017297 7 8 1 Al 0.449264 -0.002273 2 Al -0.002273 0.449264 3 Cl -0.018079 -0.018079 4 Cl -0.018079 -0.018079 5 Cl -0.017297 -0.000003 6 Cl -0.000003 -0.017297 7 Br 6.755370 0.000004 8 Br 0.000004 6.755370 Mulliken charges: 1 1 Al 0.493084 2 Al 0.493084 3 Cl -0.159201 4 Cl -0.159201 5 Cl -0.184975 6 Cl -0.184975 7 Br -0.148907 8 Br -0.148907 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.493084 2 Al 0.493084 3 Cl -0.159201 4 Cl -0.159201 5 Cl -0.184975 6 Cl -0.184975 7 Br -0.148907 8 Br -0.148907 Electronic spatial extent (au): = 2834.6336 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1878 Tot= 0.1878 Quadrupole moment (field-independent basis, Debye-Ang): XX= -102.9070 YY= -116.8630 ZZ= -114.4943 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.5144 YY= -5.4416 ZZ= -3.0729 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -115.3515 XYY= 0.0000 XXY= 0.0000 XXZ= -32.7985 XZZ= 0.0000 YZZ= 0.0000 YYZ= -38.0451 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -521.2829 YYYY= -3095.5405 ZZZZ= -1429.0831 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -572.4060 XXZZ= -330.6602 YYZZ= -767.7714 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 8.257393401324D+02 E-N=-7.234904948756D+03 KE= 2.329923321778D+03 Symmetry A1 KE= 1.052371227059D+03 Symmetry A2 KE= 1.119189032232D+02 Symmetry B1 KE= 4.820990940425D+02 Symmetry B2 KE= 6.835340974535D+02 1|1| IMPERIAL COLLEGE-CHWS-284|FOpt|RB3LYP|Gen|Al2Br2Cl4|LMF12|20-Oct- 2014|0||# opt b3lyp/gen geom=connectivity gfinput pseudo=read||Al2Cl2B r2 4th Isomer Optimisation||0,1|Al,1.6229362506,0.,0.4582114743|Al,-1. 6229362506,0.,0.4582114743|Cl,0.,-1.627069332,0.4587269665|Cl,0.,1.627 069332,0.4587269665|Cl,2.6310392502,0.,2.2933922212|Cl,-2.6310392502,0 .,2.2933922212|Br,2.7507219237,0.,-1.5171551421|Br,-2.7507219237,0.,-1 .5171551421||Version=EM64W-G09RevD.01|State=1-A1|HF=-2352.4162657|RMSD =1.970e-009|RMSF=1.245e-005|Dipole=0.,0.,0.0738825|Quadrupole=-4.04566 99,6.3302747,-2.2846049,0.,0.,0.|PG=C02V [SGV(Al2Br2Cl2),SGV'(Cl2)]||@ A warm smile is the universal language of kindness. -- William Arthur Ward Job cpu time: 0 days 0 hours 2 minutes 4.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 20 13:37:26 2014.