Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5844. 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 17-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\yz8711\Desktop\3rdyearlab\Mini project\1Br inmid_opt_631gd p.chk Default route: MaxDisk=10GB ------------------------------------------------------ # opt b3lyp/gen geom=connectivity gfinput pseudo=cards ------------------------------------------------------ 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; ----------------------- 1 Br inmid optimisation ----------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Cl -1.28918 0.14148 -1.569 Cl 1.83202 1.76802 -2.98973 Cl 2.02141 -1.4161 -1.33011 Al -1.52456 0.17252 0.72263 Al 0.86509 0.50043 -1.41624 Br 0.57044 1.4251 0.69175 Br -1.32704 -1.98657 1.72833 Cl -3.27565 1.38138 1.42255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 2.3039 estimate D2E/DX2 ! ! R2 R(1,5) 2.1893 estimate D2E/DX2 ! ! R3 R(2,5) 2.24 estimate D2E/DX2 ! ! R4 R(3,5) 2.24 estimate D2E/DX2 ! ! R5 R(4,6) 2.4411 estimate D2E/DX2 ! ! R6 R(4,7) 2.39 estimate D2E/DX2 ! ! R7 R(4,8) 2.24 estimate D2E/DX2 ! ! R8 R(5,6) 2.3207 estimate D2E/DX2 ! ! A1 A(4,1,5) 91.6572 estimate D2E/DX2 ! ! A2 A(1,4,6) 84.6437 estimate D2E/DX2 ! ! A3 A(1,4,7) 113.4495 estimate D2E/DX2 ! ! A4 A(1,4,8) 113.4495 estimate D2E/DX2 ! ! A5 A(6,4,7) 113.4495 estimate D2E/DX2 ! ! A6 A(6,4,8) 113.4495 estimate D2E/DX2 ! ! A7 A(7,4,8) 114.8758 estimate D2E/DX2 ! ! A8 A(1,5,2) 117.9387 estimate D2E/DX2 ! ! A9 A(1,5,3) 111.7377 estimate D2E/DX2 ! ! A10 A(1,5,6) 90.216 estimate D2E/DX2 ! ! A11 A(2,5,3) 106.7592 estimate D2E/DX2 ! ! A12 A(2,5,6) 117.8659 estimate D2E/DX2 ! ! A13 A(3,5,6) 111.8099 estimate D2E/DX2 ! ! A14 A(4,6,5) 85.1817 estimate D2E/DX2 ! ! D1 D(5,1,4,6) 21.6459 estimate D2E/DX2 ! ! D2 D(5,1,4,7) -91.62 estimate D2E/DX2 ! ! D3 D(5,1,4,8) 134.9118 estimate D2E/DX2 ! ! D4 D(4,1,5,2) -144.8036 estimate D2E/DX2 ! ! D5 D(4,1,5,3) 90.9447 estimate D2E/DX2 ! ! D6 D(4,1,5,6) -22.7258 estimate D2E/DX2 ! ! D7 D(1,4,6,5) -20.4311 estimate D2E/DX2 ! ! D8 D(7,4,6,5) 92.8348 estimate D2E/DX2 ! ! D9 D(8,4,6,5) -133.697 estimate D2E/DX2 ! ! D10 D(1,5,6,4) 21.4536 estimate D2E/DX2 ! ! D11 D(2,5,6,4) 143.5929 estimate D2E/DX2 ! ! D12 D(3,5,6,4) -92.1509 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 17 0 -1.289181 0.141479 -1.568997 2 17 0 1.832022 1.768024 -2.989726 3 17 0 2.021414 -1.416104 -1.330113 4 13 0 -1.524557 0.172518 0.722626 5 13 0 0.865091 0.500430 -1.416243 6 35 0 0.570439 1.425096 0.691747 7 35 0 -1.327035 -1.986567 1.728328 8 17 0 -3.275655 1.381384 1.422555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.795528 0.000000 3 Cl 3.666493 3.595672 0.000000 4 Al 2.303888 5.252982 4.394470 0.000000 5 Al 2.189308 2.240000 2.240000 3.223772 0.000000 6 Br 3.196376 3.906716 3.776991 2.441088 2.320657 7 Br 3.924585 6.807101 4.570733 2.390000 4.569343 8 Cl 3.799055 6.760627 6.592575 2.240000 5.097120 6 7 8 6 Br 0.000000 7 Br 4.039103 0.000000 8 Cl 3.915154 3.903038 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.392925 -0.417609 1.769726 2 17 0 3.934352 -0.670707 0.427985 3 17 0 2.010925 2.331272 -0.038284 4 13 0 -1.312867 -0.531295 0.225301 5 13 0 1.845990 0.112366 0.220275 6 35 0 0.484298 -0.845210 -1.396601 7 35 0 -2.489263 1.531371 -0.045992 8 17 0 -2.618015 -2.335282 0.469884 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5427146 0.2725674 0.2271054 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 17 No pseudopotential on this center. 2 17 No pseudopotential on this center. 3 17 No pseudopotential on this center. 4 13 No pseudopotential on this center. 5 13 No pseudopotential on this center. 6 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 7 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 8 17 No pseudopotential on this center. ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.2518010000D+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 **** 2 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 **** 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 0.1398310000D+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 **** 5 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 **** 6 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 **** 7 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 8 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 772.3458645201 Hartrees. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 683 LenP2D= 4064. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.71D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.37852461 A.U. after 12 cycles NFock= 12 Conv=0.70D-08 -V/T= 2.0098 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.61460-101.54262-101.52769-101.52014 -56.18970 Alpha occ. eigenvalues -- -56.17316 -9.55160 -9.47400 -9.45921 -9.45184 Alpha occ. eigenvalues -- -7.30978 -7.30830 -7.30516 -7.23432 -7.22896 Alpha occ. eigenvalues -- -7.22864 -7.21942 -7.21425 -7.21386 -7.21194 Alpha occ. eigenvalues -- -7.20687 -7.20658 -4.27503 -4.25960 -2.82945 Alpha occ. eigenvalues -- -2.82807 -2.82628 -2.81409 -2.81247 -2.81100 Alpha occ. eigenvalues -- -0.93217 -0.86760 -0.82807 -0.81607 -0.80496 Alpha occ. eigenvalues -- -0.77558 -0.52872 -0.52198 -0.46847 -0.44638 Alpha occ. eigenvalues -- -0.42880 -0.41557 -0.40456 -0.39425 -0.38246 Alpha occ. eigenvalues -- -0.36885 -0.35058 -0.34788 -0.33993 -0.33801 Alpha occ. eigenvalues -- -0.32580 -0.32238 -0.32009 -0.31527 Alpha virt. eigenvalues -- -0.10249 -0.06558 -0.04791 -0.00954 -0.00035 Alpha virt. eigenvalues -- 0.01294 0.01850 0.03418 0.08100 0.11173 Alpha virt. eigenvalues -- 0.13022 0.13667 0.14564 0.16005 0.16663 Alpha virt. eigenvalues -- 0.18630 0.29516 0.31497 0.32933 0.34009 Alpha virt. eigenvalues -- 0.34270 0.35111 0.37931 0.38645 0.39873 Alpha virt. eigenvalues -- 0.42906 0.44574 0.44976 0.46559 0.48630 Alpha virt. eigenvalues -- 0.48942 0.50820 0.51102 0.51403 0.53033 Alpha virt. eigenvalues -- 0.53867 0.55270 0.55482 0.57969 0.58507 Alpha virt. eigenvalues -- 0.59356 0.60597 0.61537 0.62669 0.64751 Alpha virt. eigenvalues -- 0.65463 0.69229 0.72469 0.80881 0.81683 Alpha virt. eigenvalues -- 0.84243 0.85448 0.85646 0.86705 0.87046 Alpha virt. eigenvalues -- 0.87434 0.88044 0.89643 0.90535 0.92056 Alpha virt. eigenvalues -- 0.93444 0.94056 0.97994 1.04643 1.08219 Alpha virt. eigenvalues -- 1.16030 1.17679 1.21647 19.13215 19.68508 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cl 16.812019 -0.010965 -0.015714 0.185020 0.221390 -0.071550 2 Cl -0.010965 16.946053 -0.025721 -0.003144 0.372919 -0.010810 3 Cl -0.015714 -0.025721 16.959085 -0.004673 0.377683 -0.016191 4 Al 0.185020 -0.003144 -0.004673 11.338097 -0.055396 0.217198 5 Al 0.221390 0.372919 0.377683 -0.055396 11.312134 0.242163 6 Br -0.071550 -0.010810 -0.016191 0.217198 0.242163 6.681192 7 Br -0.012345 -0.000002 -0.000245 0.408676 -0.005030 -0.013485 8 Cl -0.011507 0.000000 -0.000001 0.369298 -0.004924 -0.011797 7 8 1 Cl -0.012345 -0.011507 2 Cl -0.000002 0.000000 3 Cl -0.000245 -0.000001 4 Al 0.408676 0.369298 5 Al -0.005030 -0.004924 6 Br -0.013485 -0.011797 7 Br 6.816054 -0.017241 8 Cl -0.017241 16.928146 Mulliken charges: 1 1 Cl -0.096348 2 Cl -0.268332 3 Cl -0.274224 4 Al 0.544923 5 Al 0.539060 6 Br -0.016721 7 Br -0.176383 8 Cl -0.251976 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl -0.096348 2 Cl -0.268332 3 Cl -0.274224 4 Al 0.544923 5 Al 0.539060 6 Br -0.016721 7 Br -0.176383 8 Cl -0.251976 Electronic spatial extent (au): = 3322.6403 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8523 Y= -2.0182 Z= 0.0776 Tot= 2.1922 Quadrupole moment (field-independent basis, Debye-Ang): XX= -125.5772 YY= -116.2204 ZZ= -102.2032 XY= -3.6960 XZ= -0.4029 YZ= 1.4572 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.9103 YY= -1.5535 ZZ= 12.4637 XY= -3.6960 XZ= -0.4029 YZ= 1.4572 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -98.4337 YYY= 22.1122 ZZZ= -47.3130 XYY= -23.9527 XXY= 12.1926 XXZ= -23.5531 XZZ= -22.0728 YZZ= 5.9665 YYZ= -19.5369 XYZ= -0.5288 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3397.3509 YYYY= -1349.3814 ZZZZ= -567.1171 XXXY= -157.6149 XXXZ= -32.8735 YYYX= -183.4951 YYYZ= 39.2758 ZZZX= -19.4469 ZZZY= 40.7551 XXYY= -791.5336 XXZZ= -615.7873 YYZZ= -320.8532 XXYZ= 20.9440 YYXZ= -2.3234 ZZXY= -47.2498 N-N= 7.723458645201D+02 E-N=-7.127969109072D+03 KE= 2.329530028264D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 683 LenP2D= 4064. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.022160170 -0.007535922 -0.008336069 2 17 -0.020328166 -0.013956083 0.025267957 3 17 -0.019791060 0.025932211 0.002000426 4 13 -0.031372075 -0.006462975 0.024194789 5 13 0.057900287 -0.019086792 -0.045450867 6 35 0.007196101 0.015523365 0.028293851 7 35 -0.000753785 0.022733559 -0.012042189 8 17 0.029308868 -0.017147363 -0.013927897 ------------------------------------------------------------------- Cartesian Forces: Max 0.057900287 RMS 0.023654297 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036517706 RMS 0.013382143 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 --- 0.01169 0.08457 0.08882 0.09732 0.10699 Eigenvalues --- 0.12506 0.12699 0.13965 0.14722 0.15173 Eigenvalues --- 0.15654 0.16975 0.17088 0.17088 0.17088 Eigenvalues --- 0.17473 0.19979 0.24986 RFO step: Lambda=-3.34932858D-02 EMin= 1.16938178D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.697 Iteration 1 RMS(Cart)= 0.05600162 RMS(Int)= 0.00089306 Iteration 2 RMS(Cart)= 0.00104248 RMS(Int)= 0.00013894 Iteration 3 RMS(Cart)= 0.00000083 RMS(Int)= 0.00013894 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.35372 0.00312 0.00000 0.01502 0.01495 4.36867 R2 4.13719 0.01845 0.00000 0.05819 0.05811 4.19530 R3 4.23299 -0.03442 0.00000 -0.11735 -0.11735 4.11564 R4 4.23299 -0.03233 0.00000 -0.11021 -0.11021 4.12278 R5 4.61299 0.00838 0.00000 0.04737 0.04743 4.66042 R6 4.51645 -0.02567 0.00000 -0.14621 -0.14621 4.37024 R7 4.23299 -0.03652 0.00000 -0.12450 -0.12450 4.10849 R8 4.38541 0.02532 0.00000 0.12568 0.12576 4.51117 A1 1.59972 -0.00742 0.00000 -0.00442 -0.00477 1.59495 A2 1.47731 0.01171 0.00000 0.03505 0.03507 1.51238 A3 1.98007 -0.00390 0.00000 -0.01084 -0.01081 1.96926 A4 1.98007 -0.00583 0.00000 -0.01704 -0.01705 1.96302 A5 1.98007 -0.00290 0.00000 -0.00628 -0.00639 1.97368 A6 1.98007 -0.00474 0.00000 -0.01238 -0.01209 1.96798 A7 2.00496 0.00597 0.00000 0.01387 0.01378 2.01874 A8 2.05842 -0.00666 0.00000 -0.02281 -0.02293 2.03549 A9 1.95019 -0.00455 0.00000 -0.01135 -0.01119 1.93900 A10 1.57457 0.00516 0.00000 0.00905 0.00881 1.58338 A11 1.86330 0.01256 0.00000 0.04206 0.04211 1.90541 A12 2.05715 -0.00549 0.00000 -0.01815 -0.01818 2.03897 A13 1.95145 -0.00359 0.00000 -0.00756 -0.00750 1.94395 A14 1.48670 -0.00882 0.00000 -0.02321 -0.02311 1.46360 D1 0.37779 -0.00021 0.00000 -0.01630 -0.01660 0.36119 D2 -1.59907 -0.00177 0.00000 -0.02365 -0.02370 -1.62277 D3 2.35466 -0.00082 0.00000 -0.01613 -0.01646 2.33819 D4 -2.52730 0.00689 0.00000 0.04695 0.04692 -2.48038 D5 1.58728 -0.00107 0.00000 0.01718 0.01719 1.60447 D6 -0.39664 0.00141 0.00000 0.02351 0.02356 -0.37308 D7 -0.35659 0.00033 0.00000 0.01996 0.01981 -0.33677 D8 1.62027 0.00088 0.00000 0.02271 0.02261 1.64289 D9 -2.33345 0.00204 0.00000 0.02449 0.02451 -2.30894 D10 0.37444 -0.00137 0.00000 -0.02392 -0.02375 0.35068 D11 2.50617 -0.00785 0.00000 -0.05128 -0.05115 2.45502 D12 -1.60834 0.00197 0.00000 -0.01414 -0.01404 -1.62237 Item Value Threshold Converged? Maximum Force 0.036518 0.000450 NO RMS Force 0.013382 0.000300 NO Maximum Displacement 0.147158 0.001800 NO RMS Displacement 0.056048 0.001200 NO Predicted change in Energy=-1.686420D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -1.295118 0.094432 -1.572156 2 17 0 1.754150 1.772906 -2.947011 3 17 0 2.010095 -1.388681 -1.346171 4 13 0 -1.519755 0.164178 0.727647 5 13 0 0.886286 0.479640 -1.424668 6 35 0 0.604038 1.417563 0.752346 7 35 0 -1.352257 -1.923061 1.709296 8 17 0 -3.214900 1.369283 1.360894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.742397 0.000000 3 Cl 3.629756 3.553002 0.000000 4 Al 2.311800 5.177795 4.378576 0.000000 5 Al 2.220059 2.177900 2.181681 3.243610 0.000000 6 Br 3.280363 3.890279 3.775682 2.466187 2.387207 7 Br 3.852463 6.707543 4.574588 2.312630 4.539359 8 Cl 3.730092 6.588809 6.498857 2.174120 5.036919 6 7 8 6 Br 0.000000 7 Br 3.987808 0.000000 8 Cl 3.867422 3.798730 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.375617 -0.341508 1.800408 2 17 0 3.851813 -0.709088 0.463816 3 17 0 2.033324 2.298054 -0.059659 4 13 0 -1.316894 -0.505798 0.234256 5 13 0 1.861427 0.141626 0.223192 6 35 0 0.461879 -0.845407 -1.439873 7 35 0 -2.467405 1.479351 -0.055169 8 17 0 -2.548140 -2.274154 0.523649 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5494393 0.2761583 0.2343721 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 780.2807487357 Hartrees. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 687 LenP2D= 4092. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.60D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yz8711\Desktop\3rdyearlab\Mini project\1Br inmid_opt_631gdp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 0.006517 -0.000609 0.001056 Ang= 0.76 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.39718434 A.U. after 11 cycles NFock= 11 Conv=0.63D-08 -V/T= 2.0098 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 687 LenP2D= 4092. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.013527175 -0.004339826 -0.003615709 2 17 -0.013976055 -0.008184129 0.016859091 3 17 -0.013575265 0.016498573 0.002465259 4 13 -0.020714800 0.001597289 0.013321903 5 13 0.039008887 -0.011409772 -0.028011295 6 35 0.003299943 0.007037695 0.013793982 7 35 0.000891726 0.008873615 -0.005708089 8 17 0.018592738 -0.010073445 -0.009105143 ------------------------------------------------------------------- Cartesian Forces: Max 0.039008887 RMS 0.014666450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022732563 RMS 0.008266917 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= -1.87D-02 DEPred=-1.69D-02 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 3.15D-01 DXNew= 5.0454D-01 9.4374D-01 Trust test= 1.11D+00 RLast= 3.15D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01131 0.08452 0.08877 0.09610 0.10553 Eigenvalues --- 0.12041 0.12951 0.13283 0.14053 0.14722 Eigenvalues --- 0.15540 0.16288 0.17026 0.17088 0.17185 Eigenvalues --- 0.17473 0.19864 0.24580 RFO step: Lambda=-4.06216192D-03 EMin= 1.13122180D-02 Quartic linear search produced a step of 1.23712. Iteration 1 RMS(Cart)= 0.10310658 RMS(Int)= 0.00534980 Iteration 2 RMS(Cart)= 0.00541259 RMS(Int)= 0.00068970 Iteration 3 RMS(Cart)= 0.00002177 RMS(Int)= 0.00068958 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00068958 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.36867 0.00107 0.01850 -0.01212 0.00605 4.37472 R2 4.19530 0.01155 0.07189 0.02117 0.09313 4.28844 R3 4.11564 -0.02221 -0.14518 -0.05020 -0.19538 3.92026 R4 4.12278 -0.02103 -0.13634 -0.04934 -0.18568 3.93710 R5 4.66042 0.00393 0.05868 -0.02130 0.03727 4.69768 R6 4.37024 -0.01037 -0.18088 0.09474 -0.08614 4.28410 R7 4.10849 -0.02273 -0.15402 -0.04263 -0.19664 3.91185 R8 4.51117 0.01225 0.15558 -0.03145 0.12448 4.63565 A1 1.59495 -0.00376 -0.00590 0.00881 0.00211 1.59706 A2 1.51238 0.00595 0.04339 -0.00555 0.03741 1.54979 A3 1.96926 -0.00269 -0.01337 -0.00953 -0.02294 1.94632 A4 1.96302 -0.00448 -0.02110 -0.01747 -0.03805 1.92496 A5 1.97368 -0.00208 -0.00790 -0.00630 -0.01441 1.95927 A6 1.96798 -0.00339 -0.01496 -0.01177 -0.02556 1.94242 A7 2.01874 0.00592 0.01704 0.03698 0.05383 2.07257 A8 2.03549 -0.00534 -0.02837 -0.02799 -0.05789 1.97760 A9 1.93900 -0.00302 -0.01384 -0.00429 -0.01769 1.92131 A10 1.58338 0.00199 0.01090 -0.01071 -0.00093 1.58245 A11 1.90541 0.01138 0.05210 0.06371 0.11634 2.02175 A12 2.03897 -0.00468 -0.02249 -0.02675 -0.05064 1.98833 A13 1.94395 -0.00285 -0.00928 -0.00946 -0.01855 1.92540 A14 1.46360 -0.00382 -0.02858 0.01978 -0.00885 1.45475 D1 0.36119 -0.00024 -0.02054 -0.01818 -0.03989 0.32130 D2 -1.62277 -0.00022 -0.02932 -0.00773 -0.03711 -1.65988 D3 2.33819 -0.00191 -0.02036 -0.03534 -0.05687 2.28132 D4 -2.48038 0.00676 0.05805 0.06422 0.12093 -2.35945 D5 1.60447 -0.00196 0.02126 0.00246 0.02393 1.62840 D6 -0.37308 0.00083 0.02915 0.01807 0.04738 -0.32570 D7 -0.33677 0.00003 0.02451 0.01346 0.03834 -0.29843 D8 1.64289 -0.00055 0.02798 -0.00017 0.02770 1.67059 D9 -2.30894 0.00274 0.03032 0.03625 0.06704 -2.24191 D10 0.35068 -0.00081 -0.02939 -0.01709 -0.04610 0.30458 D11 2.45502 -0.00731 -0.06328 -0.06440 -0.12621 2.32881 D12 -1.62237 0.00213 -0.01737 -0.00610 -0.02339 -1.64577 Item Value Threshold Converged? Maximum Force 0.022733 0.000450 NO RMS Force 0.008267 0.000300 NO Maximum Displacement 0.323938 0.001800 NO RMS Displacement 0.102305 0.001200 NO Predicted change in Energy=-1.203131D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -1.294260 0.013152 -1.567896 2 17 0 1.582729 1.819018 -2.848822 3 17 0 1.999260 -1.345573 -1.357693 4 13 0 -1.514818 0.159752 0.731909 5 13 0 0.930807 0.441042 -1.441777 6 35 0 0.652911 1.374087 0.809844 7 35 0 -1.391370 -1.881330 1.710815 8 17 0 -3.092723 1.406111 1.223797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.630288 0.000000 3 Cl 3.568977 3.523010 0.000000 4 Al 2.315004 5.016931 4.356740 0.000000 5 Al 2.269343 2.074511 2.083424 3.284070 0.000000 6 Br 3.361141 3.801099 3.729266 2.485907 2.453078 7 Br 3.787933 6.582410 4.604254 2.267049 4.552445 8 Cl 3.601160 6.214223 6.337519 2.070061 4.921934 6 7 8 6 Br 0.000000 7 Br 3.948237 0.000000 8 Cl 3.768575 3.733505 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.357252 -0.253345 1.823929 2 17 0 3.698899 -0.757604 0.497993 3 17 0 2.014998 2.286775 -0.056833 4 13 0 -1.305441 -0.518690 0.235128 5 13 0 1.893086 0.225896 0.223472 6 35 0 0.461321 -0.784009 -1.493424 7 35 0 -2.500550 1.387431 -0.044028 8 17 0 -2.322113 -2.294263 0.549561 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5542537 0.2837996 0.2448191 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 794.8155323063 Hartrees. Warning! Br atom 6 may be hypervalent but has no d functions. Warning! Br atom 7 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 688 LenP2D= 4131. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.34D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yz8711\Desktop\3rdyearlab\Mini project\1Br inmid_opt_631gdp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999956 -0.001491 -0.000564 -0.009195 Ang= -1.07 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.40809220 A.U. after 11 cycles NFock= 11 Conv=0.59D-08 -V/T= 2.0096 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 688 LenP2D= 4131. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.004279112 -0.001963013 -0.000074651 2 17 -0.000883570 0.007421655 -0.003629068 3 17 0.001457425 -0.005420499 0.001978257 4 13 0.003309965 -0.002579989 -0.001979483 5 13 0.004031821 -0.002758723 -0.001491193 6 35 0.000689400 0.001123383 0.004204399 7 35 0.001350230 -0.002093212 0.000172658 8 17 -0.005676160 0.006270398 0.000819081 ------------------------------------------------------------------- Cartesian Forces: Max 0.007421655 RMS 0.003367106 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008294044 RMS 0.003002468 Search for a local minimum. Step number 3 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.09D-02 DEPred=-1.20D-02 R= 9.07D-01 TightC=F SS= 1.41D+00 RLast= 4.70D-01 DXNew= 8.4853D-01 1.4091D+00 Trust test= 9.07D-01 RLast= 4.70D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01030 0.08313 0.08568 0.09814 0.10912 Eigenvalues --- 0.12745 0.13307 0.13681 0.14040 0.14475 Eigenvalues --- 0.15242 0.16823 0.17066 0.17089 0.17359 Eigenvalues --- 0.19706 0.20955 0.24475 RFO step: Lambda=-2.37538922D-03 EMin= 1.02996064D-02 Quartic linear search produced a step of -0.02529. Iteration 1 RMS(Cart)= 0.08587811 RMS(Int)= 0.00268125 Iteration 2 RMS(Cart)= 0.00322921 RMS(Int)= 0.00046206 Iteration 3 RMS(Cart)= 0.00000312 RMS(Int)= 0.00046206 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046206 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.37472 -0.00012 -0.00015 0.00088 0.00069 4.37541 R2 4.28844 0.00420 -0.00236 0.03068 0.02832 4.31675 R3 3.92026 0.00712 0.00494 0.02055 0.02550 3.94575 R4 3.93710 0.00547 0.00470 0.01237 0.01707 3.95417 R5 4.69768 0.00085 -0.00094 0.01316 0.01222 4.70990 R6 4.28410 0.00204 0.00218 0.00823 0.01041 4.29451 R7 3.91185 0.00829 0.00497 0.02678 0.03175 3.94360 R8 4.63565 0.00376 -0.00315 0.04848 0.04538 4.68102 A1 1.59706 -0.00032 -0.00005 0.01550 0.01403 1.61110 A2 1.54979 0.00131 -0.00095 0.01752 0.01554 1.56533 A3 1.94632 -0.00129 0.00058 -0.00901 -0.00827 1.93805 A4 1.92496 -0.00124 0.00096 -0.01119 -0.00989 1.91507 A5 1.95927 -0.00153 0.00036 -0.00952 -0.00915 1.95012 A6 1.94242 -0.00121 0.00065 -0.01014 -0.00904 1.93338 A7 2.07257 0.00324 -0.00136 0.02001 0.01863 2.09120 A8 1.97760 -0.00261 0.00146 -0.02302 -0.02151 1.95609 A9 1.92131 -0.00111 0.00045 -0.00644 -0.00566 1.91565 A10 1.58245 -0.00028 0.00002 0.00322 0.00210 1.58455 A11 2.02175 0.00616 -0.00294 0.04412 0.04120 2.06295 A12 1.98833 -0.00259 0.00128 -0.02085 -0.01943 1.96890 A13 1.92540 -0.00132 0.00047 -0.00840 -0.00770 1.91770 A14 1.45475 -0.00032 0.00022 0.00817 0.00710 1.46185 D1 0.32130 -0.00054 0.00101 -0.06900 -0.06846 0.25284 D2 -1.65988 0.00077 0.00094 -0.06470 -0.06377 -1.72365 D3 2.28132 -0.00149 0.00144 -0.07448 -0.07345 2.20787 D4 -2.35945 0.00435 -0.00306 0.09934 0.09639 -2.26305 D5 1.62840 -0.00096 -0.00061 0.06367 0.06290 1.69130 D6 -0.32570 0.00075 -0.00120 0.07246 0.07125 -0.25445 D7 -0.29843 0.00043 -0.00097 0.06521 0.06443 -0.23400 D8 1.67059 -0.00064 -0.00070 0.06158 0.06072 1.73131 D9 -2.24191 0.00138 -0.00170 0.07143 0.07000 -2.17191 D10 0.30458 -0.00075 0.00117 -0.06869 -0.06732 0.23726 D11 2.32881 -0.00440 0.00319 -0.09760 -0.09442 2.23440 D12 -1.64577 0.00077 0.00059 -0.06170 -0.06084 -1.70661 Item Value Threshold Converged? Maximum Force 0.008294 0.000450 NO RMS Force 0.003002 0.000300 NO Maximum Displacement 0.190255 0.001800 NO RMS Displacement 0.086757 0.001200 NO Predicted change in Energy=-1.276150D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -1.272124 -0.079331 -1.550675 2 17 0 1.482050 1.908551 -2.825802 3 17 0 2.078608 -1.338020 -1.421873 4 13 0 -1.520024 0.151976 0.739732 5 13 0 0.953519 0.425932 -1.453851 6 35 0 0.690146 1.298732 0.849372 7 35 0 -1.470735 -1.870876 1.774217 8 17 0 -3.068903 1.489296 1.149056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.628099 0.000000 3 Cl 3.581661 3.587077 0.000000 4 Al 2.315366 4.981068 4.454523 0.000000 5 Al 2.284327 2.088003 2.092456 3.317419 0.000000 6 Br 3.392608 3.808660 3.746844 2.492373 2.477091 7 Br 3.782061 6.645539 4.805909 2.272558 4.644648 8 Cl 3.602437 6.056933 6.410948 2.086863 4.907723 6 7 8 6 Br 0.000000 7 Br 3.946031 0.000000 8 Cl 3.775788 3.773026 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.349029 -0.209417 1.819045 2 17 0 3.658122 -0.890690 0.496595 3 17 0 2.123226 2.312705 -0.002882 4 13 0 -1.302234 -0.525621 0.227108 5 13 0 1.925025 0.242537 0.228408 6 35 0 0.448486 -0.665077 -1.541352 7 35 0 -2.582768 1.337836 -0.001548 8 17 0 -2.212518 -2.381215 0.515466 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5477957 0.2788101 0.2419921 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 790.5959885598 Hartrees. Warning! Br atom 6 may be hypervalent but has no d functions. Warning! Br atom 7 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 690 LenP2D= 4121. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.32D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yz8711\Desktop\3rdyearlab\Mini project\1Br inmid_opt_631gdp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999869 -0.015841 -0.001410 -0.003110 Ang= -1.86 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.40985475 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 690 LenP2D= 4121. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.001762136 -0.000988657 0.000809394 2 17 -0.001520030 0.002811657 -0.000246210 3 17 0.000090158 -0.001566134 0.000951187 4 13 0.000749701 -0.000063092 -0.000842793 5 13 0.003314099 -0.001332938 -0.001102990 6 35 -0.000367595 -0.000472186 0.000840302 7 35 0.000777145 -0.000623058 -0.000192087 8 17 -0.001281342 0.002234408 -0.000216802 ------------------------------------------------------------------- Cartesian Forces: Max 0.003314099 RMS 0.001329277 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003641328 RMS 0.001329671 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 DE= -1.76D-03 DEPred=-1.28D-03 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 2.67D-01 DXNew= 1.4270D+00 8.0067D-01 Trust test= 1.38D+00 RLast= 2.67D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00677 0.06824 0.08723 0.09804 0.10886 Eigenvalues --- 0.13175 0.13471 0.13948 0.14101 0.14450 Eigenvalues --- 0.15087 0.16819 0.17048 0.17090 0.17321 Eigenvalues --- 0.18928 0.20126 0.24244 RFO step: Lambda=-6.94666606D-04 EMin= 6.77150256D-03 Quartic linear search produced a step of 1.12675. Iteration 1 RMS(Cart)= 0.15928120 RMS(Int)= 0.00940959 Iteration 2 RMS(Cart)= 0.01063031 RMS(Int)= 0.00210055 Iteration 3 RMS(Cart)= 0.00002386 RMS(Int)= 0.00210051 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00210051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.37541 -0.00081 0.00077 -0.01151 -0.01091 4.36450 R2 4.31675 0.00172 0.03191 0.00548 0.03735 4.35411 R3 3.94575 0.00178 0.02873 -0.02114 0.00759 3.95334 R4 3.95417 0.00138 0.01923 -0.01781 0.00143 3.95560 R5 4.70990 -0.00054 0.01377 -0.02055 -0.00677 4.70314 R6 4.29451 0.00049 0.01173 -0.00872 0.00301 4.29752 R7 3.94360 0.00234 0.03578 -0.01987 0.01591 3.95951 R8 4.68102 0.00059 0.05113 -0.01158 0.03971 4.72074 A1 1.61110 -0.00017 0.01581 0.00625 0.01548 1.62658 A2 1.56533 0.00056 0.01751 0.00741 0.02000 1.58534 A3 1.93805 -0.00074 -0.00932 -0.00453 -0.01322 1.92483 A4 1.91507 -0.00063 -0.01115 -0.00433 -0.01391 1.90117 A5 1.95012 -0.00091 -0.01031 -0.00501 -0.01500 1.93512 A6 1.93338 -0.00072 -0.01018 -0.00546 -0.01385 1.91953 A7 2.09120 0.00197 0.02099 0.01047 0.03137 2.12256 A8 1.95609 -0.00169 -0.02423 -0.01301 -0.03720 1.91889 A9 1.91565 -0.00039 -0.00638 0.00054 -0.00439 1.91126 A10 1.58455 -0.00024 0.00237 0.00185 -0.00106 1.58349 A11 2.06295 0.00364 0.04642 0.02093 0.06748 2.13043 A12 1.96890 -0.00183 -0.02189 -0.01399 -0.03564 1.93326 A13 1.91770 -0.00058 -0.00868 -0.00167 -0.00915 1.90855 A14 1.46185 0.00003 0.00800 0.01026 0.01244 1.47429 D1 0.25284 -0.00034 -0.07714 -0.05345 -0.13213 0.12071 D2 -1.72365 0.00053 -0.07185 -0.05038 -0.12196 -1.84561 D3 2.20787 -0.00098 -0.08277 -0.05704 -0.14137 2.06650 D4 -2.26305 0.00287 0.10861 0.07147 0.18022 -2.08283 D5 1.69130 -0.00036 0.07088 0.05329 0.12330 1.81460 D6 -0.25445 0.00041 0.08028 0.05428 0.13420 -0.12026 D7 -0.23400 0.00025 0.07260 0.04874 0.12236 -0.11164 D8 1.73131 -0.00046 0.06842 0.04619 0.11400 1.84530 D9 -2.17191 0.00081 0.07888 0.05118 0.13137 -2.04054 D10 0.23726 -0.00040 -0.07585 -0.05038 -0.12535 0.11191 D11 2.23440 -0.00275 -0.10638 -0.06676 -0.17306 2.06134 D12 -1.70661 0.00021 -0.06855 -0.05142 -0.11884 -1.82545 Item Value Threshold Converged? Maximum Force 0.003641 0.000450 NO RMS Force 0.001330 0.000300 NO Maximum Displacement 0.393429 0.001800 NO RMS Displacement 0.161312 0.001200 NO Predicted change in Energy=-8.298980D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -1.226493 -0.247443 -1.513144 2 17 0 1.273857 2.038109 -2.737191 3 17 0 2.211000 -1.293507 -1.541513 4 13 0 -1.521378 0.141945 0.744210 5 13 0 0.984061 0.400806 -1.467627 6 35 0 0.748679 1.149620 0.903957 7 35 0 -1.615545 -1.827042 1.878222 8 17 0 -2.981642 1.623771 0.993262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.601915 0.000000 3 Cl 3.593246 3.661632 0.000000 4 Al 2.309595 4.850663 4.606050 0.000000 5 Al 2.304094 2.092018 2.093211 3.352082 0.000000 6 Br 3.419864 3.784598 3.753342 2.488792 2.498107 7 Br 3.761364 6.677580 5.159622 2.274151 4.787062 8 Cl 3.586651 5.674260 6.472954 2.095282 4.824771 6 7 8 6 Br 0.000000 7 Br 3.924190 0.000000 8 Cl 3.761395 3.815428 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.329477 -0.136946 1.808106 2 17 0 3.520410 -1.127335 0.462420 3 17 0 2.329779 2.317223 0.108912 4 13 0 -1.286947 -0.533289 0.206759 5 13 0 1.969919 0.259311 0.239419 6 35 0 0.423636 -0.428814 -1.597979 7 35 0 -2.714322 1.232101 0.073501 8 17 0 -1.985820 -2.497255 0.417998 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5453789 0.2743131 0.2402023 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 789.3223083287 Hartrees. Warning! Br atom 6 may be hypervalent but has no d functions. Warning! Br atom 7 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 690 LenP2D= 4117. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.02D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yz8711\Desktop\3rdyearlab\Mini project\1Br inmid_opt_631gdp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999490 -0.031587 -0.001911 -0.004317 Ang= -3.66 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41089572 A.U. after 11 cycles NFock= 11 Conv=0.66D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 690 LenP2D= 4117. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000834067 -0.000149213 0.000643982 2 17 -0.000111260 0.000016721 0.000206146 3 17 0.000081946 0.000189311 -0.000283578 4 13 0.000151310 0.001232077 -0.000884207 5 13 -0.000793691 0.000000372 0.001570560 6 35 -0.000277221 -0.000840442 -0.001479782 7 35 -0.000050382 -0.000222823 0.000123566 8 17 0.000165230 -0.000226001 0.000103313 ------------------------------------------------------------------- Cartesian Forces: Max 0.001570560 RMS 0.000640949 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001515140 RMS 0.000391569 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 DE= -1.04D-03 DEPred=-8.30D-04 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 4.86D-01 DXNew= 1.4270D+00 1.4585D+00 Trust test= 1.25D+00 RLast= 4.86D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00441 0.07534 0.08770 0.09788 0.10994 Eigenvalues --- 0.13474 0.13649 0.13840 0.14140 0.14271 Eigenvalues --- 0.14892 0.16826 0.17055 0.17093 0.17336 Eigenvalues --- 0.19137 0.20467 0.24385 RFO step: Lambda=-1.25465685D-04 EMin= 4.41362701D-03 Quartic linear search produced a step of 0.21146. Iteration 1 RMS(Cart)= 0.06224850 RMS(Int)= 0.00138315 Iteration 2 RMS(Cart)= 0.00145334 RMS(Int)= 0.00058220 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00058220 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.36450 -0.00058 -0.00231 -0.00433 -0.00668 4.35782 R2 4.35411 -0.00073 0.00790 -0.00679 0.00109 4.35520 R3 3.95334 -0.00012 0.00160 0.00031 0.00191 3.95525 R4 3.95560 -0.00010 0.00030 0.00060 0.00090 3.95650 R5 4.70314 -0.00055 -0.00143 -0.00674 -0.00816 4.69498 R6 4.29752 0.00026 0.00064 0.00306 0.00370 4.30122 R7 3.95951 -0.00027 0.00336 -0.00114 0.00223 3.96174 R8 4.72074 -0.00152 0.00840 -0.01820 -0.00976 4.71098 A1 1.62658 -0.00001 0.00327 0.00032 0.00171 1.62829 A2 1.58534 -0.00016 0.00423 -0.00014 0.00267 1.58801 A3 1.92483 -0.00010 -0.00279 -0.00011 -0.00273 1.92211 A4 1.90117 0.00034 -0.00294 0.00313 0.00060 1.90177 A5 1.93512 -0.00006 -0.00317 0.00040 -0.00257 1.93255 A6 1.91953 0.00014 -0.00293 0.00119 -0.00138 1.91815 A7 2.12256 -0.00015 0.00663 -0.00342 0.00319 2.12575 A8 1.91889 -0.00009 -0.00787 0.00132 -0.00645 1.91244 A9 1.91126 0.00016 -0.00093 0.00125 0.00066 1.91193 A10 1.58349 0.00010 -0.00022 0.00305 0.00136 1.58485 A11 2.13043 -0.00014 0.01427 -0.00575 0.00853 2.13897 A12 1.93326 -0.00029 -0.00754 -0.00002 -0.00744 1.92582 A13 1.90855 0.00035 -0.00194 0.00274 0.00112 1.90967 A14 1.47429 0.00012 0.00263 0.00277 0.00377 1.47806 D1 0.12071 -0.00022 -0.02794 -0.02701 -0.05514 0.06557 D2 -1.84561 -0.00008 -0.02579 -0.02737 -0.05298 -1.89859 D3 2.06650 -0.00008 -0.02989 -0.02533 -0.05552 2.01097 D4 -2.08283 0.00049 0.03811 0.02521 0.06341 -2.01942 D5 1.81460 0.00063 0.02607 0.03091 0.05674 1.87134 D6 -0.12026 0.00019 0.02838 0.02661 0.05491 -0.06534 D7 -0.11164 0.00019 0.02587 0.02474 0.05087 -0.06077 D8 1.84530 0.00000 0.02411 0.02463 0.04859 1.89389 D9 -2.04054 -0.00014 0.02778 0.02125 0.04938 -1.99115 D10 0.11191 -0.00018 -0.02651 -0.02473 -0.05110 0.06080 D11 2.06134 -0.00029 -0.03660 -0.02205 -0.05872 2.00262 D12 -1.82545 -0.00044 -0.02513 -0.02764 -0.05250 -1.87795 Item Value Threshold Converged? Maximum Force 0.001515 0.000450 NO RMS Force 0.000392 0.000300 NO Maximum Displacement 0.140583 0.001800 NO RMS Displacement 0.062343 0.001200 NO Predicted change in Energy=-7.802066D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -1.204770 -0.313035 -1.496194 2 17 0 1.199463 2.074665 -2.697493 3 17 0 2.261074 -1.262675 -1.595016 4 13 0 -1.519883 0.139293 0.743006 5 13 0 0.988317 0.394800 -1.466945 6 35 0 0.769223 1.089153 0.917301 7 35 0 -1.677972 -1.802634 1.919697 8 17 0 -2.942914 1.666694 0.935822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.595076 0.000000 3 Cl 3.594948 3.671554 0.000000 4 Al 2.306060 4.793490 4.661276 0.000000 5 Al 2.304673 2.093030 2.093689 3.352646 0.000000 6 Br 3.418733 3.771349 3.750793 2.484476 2.492941 7 Br 3.756479 6.680683 5.306679 2.276109 4.838095 8 Cl 3.585411 5.525098 6.485972 2.096461 4.779706 6 7 8 6 Br 0.000000 7 Br 3.918672 0.000000 8 Cl 3.756842 3.821560 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.321744 -0.106398 1.802444 2 17 0 3.459508 -1.213017 0.440679 3 17 0 2.424698 2.297932 0.153071 4 13 0 -1.279117 -0.531773 0.198009 5 13 0 1.979833 0.254022 0.242843 6 35 0 0.416540 -0.335882 -1.607260 7 35 0 -2.764696 1.189778 0.098053 8 17 0 -1.907353 -2.524143 0.373875 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5483418 0.2725017 0.2394787 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 789.8769265149 Hartrees. Warning! Br atom 6 may be hypervalent but has no d functions. Warning! Br atom 7 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 690 LenP2D= 4111. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.88D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yz8711\Desktop\3rdyearlab\Mini project\1Br inmid_opt_631gdp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999926 -0.012165 -0.000385 -0.000463 Ang= -1.40 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41101999 A.U. after 10 cycles NFock= 10 Conv=0.77D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 690 LenP2D= 4111. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000735499 -0.000109980 0.000208733 2 17 0.000179433 -0.000404275 0.000155265 3 17 -0.000049411 0.000476331 -0.000436788 4 13 -0.000341095 0.000734725 -0.000401288 5 13 -0.000834449 -0.000021622 0.001224453 6 35 0.000114830 -0.000297595 -0.000871948 7 35 -0.000134595 0.000175950 -0.000038232 8 17 0.000329787 -0.000553534 0.000159805 ------------------------------------------------------------------- Cartesian Forces: Max 0.001224453 RMS 0.000483176 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000901486 RMS 0.000342183 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 DE= -1.24D-04 DEPred=-7.80D-05 R= 1.59D+00 TightC=F SS= 1.41D+00 RLast= 1.89D-01 DXNew= 2.4000D+00 5.6798D-01 Trust test= 1.59D+00 RLast= 1.89D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00240 0.07379 0.08914 0.09612 0.10185 Eigenvalues --- 0.13654 0.13711 0.13925 0.14198 0.14469 Eigenvalues --- 0.14847 0.16792 0.17074 0.17107 0.17369 Eigenvalues --- 0.19807 0.20215 0.24403 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-1.45749810D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.74611 -0.74611 Iteration 1 RMS(Cart)= 0.05620233 RMS(Int)= 0.00109376 Iteration 2 RMS(Cart)= 0.00116981 RMS(Int)= 0.00040910 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00040910 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.35782 -0.00019 -0.00498 -0.00024 -0.00524 4.35258 R2 4.35520 -0.00063 0.00082 -0.00527 -0.00447 4.35073 R3 3.95525 -0.00040 0.00143 -0.00119 0.00024 3.95549 R4 3.95650 -0.00038 0.00067 -0.00121 -0.00053 3.95597 R5 4.69498 -0.00002 -0.00609 0.00253 -0.00354 4.69144 R6 4.30122 -0.00016 0.00276 -0.00221 0.00055 4.30177 R7 3.96174 -0.00061 0.00166 -0.00300 -0.00134 3.96040 R8 4.71098 -0.00090 -0.00728 -0.00974 -0.01700 4.69398 A1 1.62829 -0.00001 0.00128 -0.00044 -0.00050 1.62780 A2 1.58801 -0.00013 0.00199 -0.00109 -0.00011 1.58790 A3 1.92211 0.00001 -0.00204 0.00063 -0.00125 1.92086 A4 1.90177 0.00036 0.00045 0.00330 0.00399 1.90576 A5 1.93255 0.00007 -0.00192 0.00125 -0.00042 1.93213 A6 1.91815 0.00017 -0.00103 0.00154 0.00063 1.91878 A7 2.12575 -0.00040 0.00238 -0.00452 -0.00216 2.12358 A8 1.91244 0.00015 -0.00481 0.00299 -0.00163 1.91081 A9 1.91193 0.00013 0.00049 0.00061 0.00127 1.91319 A10 1.58485 0.00017 0.00102 0.00285 0.00286 1.58771 A11 2.13897 -0.00072 0.00637 -0.00939 -0.00303 2.13594 A12 1.92582 0.00004 -0.00555 0.00243 -0.00292 1.92290 A13 1.90967 0.00049 0.00084 0.00416 0.00515 1.91482 A14 1.47806 -0.00001 0.00281 -0.00013 0.00153 1.47959 D1 0.06557 -0.00013 -0.04114 -0.00992 -0.05095 0.01462 D2 -1.89859 -0.00016 -0.03953 -0.01094 -0.05024 -1.94884 D3 2.01097 0.00006 -0.04143 -0.00817 -0.04969 1.96128 D4 -2.01942 -0.00002 0.04731 0.00553 0.05301 -1.96641 D5 1.87134 0.00073 0.04233 0.01536 0.05756 1.92890 D6 -0.06534 0.00012 0.04097 0.00971 0.05073 -0.01461 D7 -0.06077 0.00012 0.03796 0.00914 0.04719 -0.01359 D8 1.89389 0.00008 0.03625 0.00958 0.04571 1.93961 D9 -1.99115 -0.00025 0.03685 0.00578 0.04284 -1.94831 D10 0.06080 -0.00011 -0.03813 -0.00907 -0.04721 0.01359 D11 2.00262 0.00012 -0.04381 -0.00431 -0.04829 1.95433 D12 -1.87795 -0.00039 -0.03917 -0.01144 -0.05047 -1.92842 Item Value Threshold Converged? Maximum Force 0.000901 0.000450 NO RMS Force 0.000342 0.000300 NO Maximum Displacement 0.116627 0.001800 NO RMS Displacement 0.056215 0.001200 NO Predicted change in Energy=-5.234585D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -1.182650 -0.373035 -1.479630 2 17 0 1.137747 2.099990 -2.661219 3 17 0 2.304565 -1.227365 -1.649229 4 13 0 -1.518539 0.136913 0.741239 5 13 0 0.989288 0.390512 -1.462493 6 35 0 0.788296 1.035244 0.927885 7 35 0 -1.738335 -1.775226 1.956726 8 17 0 -2.907833 1.699226 0.886898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.591134 0.000000 3 Cl 3.594345 3.668362 0.000000 4 Al 2.303286 4.741967 4.710809 0.000000 5 Al 2.302306 2.093155 2.093407 3.348125 0.000000 6 Br 3.415261 3.759983 3.749665 2.482604 2.483945 7 Br 3.752795 6.679414 5.445007 2.276400 4.880718 8 Cl 3.587614 5.395967 6.493533 2.095751 4.734968 6 7 8 6 Br 0.000000 7 Br 3.916774 0.000000 8 Cl 3.755518 3.818910 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.314925 -0.074029 1.796937 2 17 0 3.402006 -1.286791 0.420207 3 17 0 2.520390 2.266731 0.191920 4 13 0 -1.272995 -0.526465 0.191029 5 13 0 1.984926 0.243642 0.244263 6 35 0 0.411665 -0.254889 -1.612159 7 35 0 -2.808798 1.152172 0.116978 8 17 0 -1.846467 -2.536982 0.336381 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5529658 0.2705319 0.2387696 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 790.7871010272 Hartrees. Warning! Br atom 6 may be hypervalent but has no d functions. Warning! Br atom 7 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4115. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.78D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yz8711\Desktop\3rdyearlab\Mini project\1Br inmid_opt_631gdp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999947 -0.010265 -0.000183 0.000546 Ang= -1.18 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41108456 A.U. after 10 cycles NFock= 10 Conv=0.74D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4115. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000242580 -0.000113862 -0.000107524 2 17 0.000234802 -0.000291690 -0.000000165 3 17 -0.000048558 0.000321502 -0.000340146 4 13 -0.000517423 0.000192634 -0.000034062 5 13 -0.000342097 -0.000110305 0.000362069 6 35 0.000297187 0.000187240 0.000056791 7 35 -0.000085313 0.000181887 -0.000054782 8 17 0.000218821 -0.000367406 0.000117819 ------------------------------------------------------------------- Cartesian Forces: Max 0.000517423 RMS 0.000239619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000648352 RMS 0.000220979 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 DE= -6.46D-05 DEPred=-5.23D-05 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 1.73D-01 DXNew= 2.4000D+00 5.1944D-01 Trust test= 1.23D+00 RLast= 1.73D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00225 0.06864 0.09029 0.09458 0.10035 Eigenvalues --- 0.13666 0.13759 0.14018 0.14231 0.14788 Eigenvalues --- 0.15081 0.16752 0.17073 0.17118 0.17370 Eigenvalues --- 0.19678 0.20271 0.24397 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-4.67968483D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.81417 -1.38578 0.57161 Iteration 1 RMS(Cart)= 0.01473512 RMS(Int)= 0.00024013 Iteration 2 RMS(Cart)= 0.00008855 RMS(Int)= 0.00022510 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00022510 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.35258 0.00011 -0.00045 0.00065 0.00021 4.35279 R2 4.35073 -0.00016 -0.00427 0.00083 -0.00342 4.34731 R3 3.95549 -0.00022 -0.00090 0.00037 -0.00054 3.95495 R4 3.95597 -0.00025 -0.00095 0.00003 -0.00092 3.95505 R5 4.69144 0.00033 0.00178 0.00294 0.00471 4.69615 R6 4.30177 -0.00017 -0.00167 0.00121 -0.00046 4.30131 R7 3.96040 -0.00041 -0.00237 -0.00035 -0.00271 3.95768 R8 4.69398 0.00004 -0.00826 0.00295 -0.00532 4.68866 A1 1.62780 0.00002 -0.00138 0.00045 -0.00019 1.62760 A2 1.58790 -0.00004 -0.00162 0.00006 -0.00101 1.58689 A3 1.92086 0.00005 0.00054 -0.00003 0.00045 1.92131 A4 1.90576 0.00020 0.00290 0.00058 0.00334 1.90910 A5 1.93213 0.00007 0.00113 -0.00025 0.00078 1.93291 A6 1.91878 0.00006 0.00131 -0.00037 0.00084 1.91962 A7 2.12358 -0.00027 -0.00358 0.00002 -0.00355 2.12003 A8 1.91081 0.00018 0.00236 -0.00003 0.00224 1.91305 A9 1.91319 0.00006 0.00065 0.00005 0.00057 1.91376 A10 1.58771 0.00008 0.00155 0.00002 0.00212 1.58983 A11 2.13594 -0.00065 -0.00735 -0.00111 -0.00845 2.12749 A12 1.92290 0.00014 0.00188 -0.00035 0.00144 1.92434 A13 1.91482 0.00041 0.00355 0.00174 0.00517 1.91999 A14 1.47959 -0.00006 -0.00091 -0.00045 -0.00072 1.47886 D1 0.01462 -0.00003 -0.00996 -0.00325 -0.01321 0.00141 D2 -1.94884 -0.00009 -0.01062 -0.00301 -0.01372 -1.96256 D3 1.96128 0.00006 -0.00872 -0.00353 -0.01217 1.94911 D4 -1.96641 -0.00019 0.00691 0.00362 0.01046 -1.95595 D5 1.92890 0.00050 0.01443 0.00513 0.01967 1.94857 D6 -0.01461 0.00002 0.00991 0.00325 0.01320 -0.00141 D7 -0.01359 0.00002 0.00934 0.00303 0.01228 -0.00131 D8 1.93961 0.00007 0.00945 0.00298 0.01248 1.95209 D9 -1.94831 -0.00019 0.00665 0.00243 0.00895 -1.93936 D10 0.01359 -0.00002 -0.00923 -0.00303 -0.01228 0.00131 D11 1.95433 0.00022 -0.00575 -0.00310 -0.00878 1.94555 D12 -1.92842 -0.00018 -0.01108 -0.00337 -0.01456 -1.94299 Item Value Threshold Converged? Maximum Force 0.000648 0.000450 NO RMS Force 0.000221 0.000300 YES Maximum Displacement 0.037303 0.001800 NO RMS Displacement 0.014731 0.001200 NO Predicted change in Energy=-7.175513D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -1.175665 -0.389095 -1.475037 2 17 0 1.127562 2.102752 -2.653987 3 17 0 2.315936 -1.214895 -1.668969 4 13 0 -1.519689 0.136232 0.741110 5 13 0 0.988873 0.389884 -1.459432 6 35 0 0.793797 1.023492 0.931487 7 35 0 -1.757056 -1.766449 1.967632 8 17 0 -2.901220 1.704340 0.877374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.592225 0.000000 3 Cl 3.593165 3.659136 0.000000 4 Al 2.303395 4.733056 4.727160 0.000000 5 Al 2.300495 2.092872 2.092921 3.346582 0.000000 6 Br 3.415486 3.759232 3.753619 2.485094 2.481130 7 Br 3.753277 6.682148 5.488017 2.276157 4.892307 8 Cl 3.590800 5.372181 6.498039 2.094316 4.724540 6 7 8 6 Br 0.000000 7 Br 3.919722 0.000000 8 Cl 3.757610 3.813680 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.313781 -0.060784 1.795294 2 17 0 3.389682 -1.303092 0.417040 3 17 0 2.553221 2.252552 0.200233 4 13 0 -1.273199 -0.523141 0.191127 5 13 0 1.985106 0.238669 0.243109 6 35 0 0.410807 -0.238972 -1.614161 7 35 0 -2.821093 1.144134 0.119637 8 17 0 -1.838728 -2.534707 0.332331 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5549039 0.2694407 0.2383376 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 790.9658805364 Hartrees. Warning! Br atom 6 may be hypervalent but has no d functions. Warning! Br atom 7 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4115. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.77D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yz8711\Desktop\3rdyearlab\Mini project\1Br inmid_opt_631gdp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001592 -0.000033 0.000717 Ang= -0.20 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41109814 A.U. after 9 cycles NFock= 9 Conv=0.63D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4115. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000050492 -0.000055187 0.000001117 2 17 0.000074131 -0.000016917 -0.000020907 3 17 0.000024271 0.000030776 -0.000124001 4 13 -0.000155428 -0.000123262 0.000044967 5 13 0.000047397 -0.000076186 -0.000056309 6 35 0.000038346 0.000137068 0.000191273 7 35 0.000008633 0.000094612 -0.000063927 8 17 0.000013142 0.000009096 0.000027787 ------------------------------------------------------------------- Cartesian Forces: Max 0.000191273 RMS 0.000079662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000206663 RMS 0.000074910 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 DE= -1.36D-05 DEPred=-7.18D-06 R= 1.89D+00 TightC=F SS= 1.41D+00 RLast= 4.71D-02 DXNew= 2.4000D+00 1.4122D-01 Trust test= 1.89D+00 RLast= 4.71D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00256 0.05633 0.08541 0.09416 0.10020 Eigenvalues --- 0.12969 0.13725 0.13757 0.14056 0.14331 Eigenvalues --- 0.14839 0.16616 0.17050 0.17073 0.17401 Eigenvalues --- 0.18112 0.20633 0.24357 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-5.51222833D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.53456 -0.85994 0.51770 -0.19232 Iteration 1 RMS(Cart)= 0.00234723 RMS(Int)= 0.00006424 Iteration 2 RMS(Cart)= 0.00000261 RMS(Int)= 0.00006419 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006419 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.35279 0.00003 0.00053 -0.00027 0.00026 4.35305 R2 4.34731 0.00009 -0.00016 0.00037 0.00020 4.34750 R3 3.95495 0.00000 0.00001 0.00009 0.00009 3.95505 R4 3.95505 0.00000 -0.00014 0.00022 0.00008 3.95513 R5 4.69615 0.00010 0.00210 -0.00025 0.00186 4.69800 R6 4.30131 -0.00011 0.00029 -0.00157 -0.00128 4.30003 R7 3.95768 0.00000 -0.00059 0.00047 -0.00011 3.95757 R8 4.68866 0.00021 0.00081 0.00066 0.00148 4.69013 A1 1.62760 0.00006 0.00039 0.00029 0.00047 1.62807 A2 1.58689 -0.00002 0.00001 -0.00007 -0.00021 1.58668 A3 1.92131 0.00001 0.00012 -0.00013 0.00001 1.92132 A4 1.90910 0.00005 0.00060 0.00025 0.00089 1.90999 A5 1.93291 0.00000 0.00006 -0.00014 -0.00005 1.93286 A6 1.91962 -0.00003 -0.00002 -0.00024 -0.00024 1.91939 A7 2.12003 -0.00001 -0.00058 0.00024 -0.00034 2.11969 A8 1.91305 0.00006 0.00049 0.00013 0.00064 1.91369 A9 1.91376 0.00003 0.00002 0.00015 0.00021 1.91397 A10 1.58983 -0.00005 0.00047 -0.00042 -0.00011 1.58972 A11 2.12749 -0.00018 -0.00189 -0.00037 -0.00226 2.12523 A12 1.92434 0.00001 0.00029 -0.00033 -0.00001 1.92433 A13 1.91999 0.00018 0.00130 0.00083 0.00217 1.92216 A14 1.47886 0.00001 -0.00016 0.00019 -0.00015 1.47872 D1 0.00141 0.00001 -0.00109 -0.00038 -0.00148 -0.00007 D2 -1.96256 0.00001 -0.00118 -0.00019 -0.00134 -1.96390 D3 1.94911 -0.00002 -0.00102 -0.00063 -0.00167 1.94744 D4 -1.95595 -0.00001 0.00054 0.00087 0.00143 -1.95452 D5 1.94857 0.00016 0.00270 0.00114 0.00380 1.95237 D6 -0.00141 -0.00001 0.00111 0.00038 0.00148 0.00007 D7 -0.00131 -0.00001 0.00099 0.00035 0.00137 0.00006 D8 1.95209 -0.00001 0.00114 0.00016 0.00129 1.95337 D9 -1.93936 -0.00005 0.00034 0.00015 0.00053 -1.93883 D10 0.00131 0.00001 -0.00103 -0.00035 -0.00137 -0.00006 D11 1.94555 0.00006 -0.00027 -0.00043 -0.00073 1.94483 D12 -1.94299 -0.00002 -0.00146 -0.00048 -0.00191 -1.94490 Item Value Threshold Converged? Maximum Force 0.000207 0.000450 YES RMS Force 0.000075 0.000300 YES Maximum Displacement 0.008723 0.001800 NO RMS Displacement 0.002347 0.001200 NO Predicted change in Energy=-8.070999D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -1.174629 -0.391522 -1.474055 2 17 0 1.127391 2.102682 -2.653245 3 17 0 2.318000 -1.213302 -1.673585 4 13 0 -1.520652 0.136017 0.741399 5 13 0 0.989289 0.389498 -1.458987 6 35 0 0.793983 1.022813 0.932801 7 35 0 -1.759585 -1.764865 1.969147 8 17 0 -2.901260 1.704939 0.876702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.593166 0.000000 3 Cl 3.593549 3.656916 0.000000 4 Al 2.303533 4.733235 4.731602 0.000000 5 Al 2.300600 2.092922 2.092962 3.347500 0.000000 6 Br 3.415952 3.759920 3.757138 2.486076 2.481912 7 Br 3.752849 6.682743 5.495490 2.275479 4.893842 8 Cl 3.592000 5.371104 6.500829 2.094255 4.724639 6 7 8 6 Br 0.000000 7 Br 3.919932 0.000000 8 Cl 3.758093 3.812663 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.313577 -0.057058 1.794961 2 17 0 3.388321 -1.305453 0.417173 3 17 0 2.560456 2.249913 0.200279 4 13 0 -1.274194 -0.521990 0.192124 5 13 0 1.985527 0.237906 0.242434 6 35 0 0.409796 -0.239335 -1.614768 7 35 0 -2.822061 1.144319 0.119149 8 17 0 -1.839887 -2.533365 0.334493 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5550794 0.2691892 0.2382090 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 790.8742484072 Hartrees. Warning! Br atom 6 may be hypervalent but has no d functions. Warning! Br atom 7 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4115. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.78D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yz8711\Desktop\3rdyearlab\Mini project\1Br inmid_opt_631gdp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000273 -0.000062 0.000335 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.41109933 A.U. after 7 cycles NFock= 7 Conv=0.56D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4115. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000049927 -0.000018942 0.000030499 2 17 0.000026683 0.000007797 0.000006963 3 17 -0.000008246 0.000015570 -0.000034148 4 13 -0.000030874 0.000021482 -0.000023653 5 13 0.000077413 -0.000035884 -0.000043750 6 35 -0.000023853 0.000042482 0.000046605 7 35 -0.000002505 -0.000053448 0.000020063 8 17 0.000011309 0.000020944 -0.000002579 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077413 RMS 0.000032681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000066654 RMS 0.000029300 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 Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 DE= -1.19D-06 DEPred=-8.07D-07 R= 1.48D+00 TightC=F SS= 1.41D+00 RLast= 7.37D-03 DXNew= 2.4000D+00 2.2108D-02 Trust test= 1.48D+00 RLast= 7.37D-03 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00225 0.05659 0.07169 0.09331 0.09927 Eigenvalues --- 0.10750 0.13736 0.13755 0.14089 0.14605 Eigenvalues --- 0.14835 0.16531 0.17055 0.17074 0.17327 Eigenvalues --- 0.18265 0.19871 0.24134 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-9.11937040D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.15252 0.02933 -0.35728 0.29763 -0.12220 Iteration 1 RMS(Cart)= 0.00070682 RMS(Int)= 0.00004879 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00004879 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.35305 -0.00001 0.00018 -0.00019 -0.00001 4.35303 R2 4.34750 0.00007 0.00033 0.00019 0.00052 4.34802 R3 3.95505 0.00001 0.00011 -0.00011 0.00000 3.95505 R4 3.95513 -0.00001 0.00005 -0.00018 -0.00013 3.95499 R5 4.69800 0.00001 0.00076 -0.00030 0.00046 4.69847 R6 4.30003 0.00006 0.00008 0.00032 0.00040 4.30043 R7 3.95757 0.00001 0.00000 0.00000 0.00000 3.95757 R8 4.69013 0.00006 0.00105 0.00001 0.00106 4.69119 A1 1.62807 0.00003 0.00033 0.00012 0.00029 1.62836 A2 1.58668 -0.00001 0.00013 -0.00006 -0.00005 1.58663 A3 1.92132 0.00000 -0.00003 -0.00006 -0.00008 1.92124 A4 1.90999 0.00000 0.00012 0.00002 0.00017 1.91016 A5 1.93286 0.00000 -0.00011 0.00004 -0.00004 1.93282 A6 1.91939 -0.00003 -0.00016 -0.00014 -0.00028 1.91911 A7 2.11969 0.00003 0.00007 0.00014 0.00021 2.11990 A8 1.91369 0.00003 0.00000 0.00024 0.00026 1.91395 A9 1.91397 0.00001 -0.00001 0.00004 0.00006 1.91403 A10 1.58972 -0.00004 0.00003 -0.00022 -0.00030 1.58942 A11 2.12523 -0.00004 -0.00031 -0.00020 -0.00051 2.12472 A12 1.92433 -0.00002 -0.00014 -0.00017 -0.00029 1.92404 A13 1.92216 0.00006 0.00050 0.00032 0.00085 1.92301 A14 1.47872 0.00003 0.00004 0.00016 0.00006 1.47878 D1 -0.00007 0.00001 -0.00043 0.00020 -0.00023 -0.00030 D2 -1.96390 0.00001 -0.00036 0.00019 -0.00015 -1.96404 D3 1.94744 -0.00003 -0.00054 0.00003 -0.00052 1.94692 D4 -1.95452 0.00002 0.00057 0.00003 0.00061 -1.95391 D5 1.95237 0.00004 0.00099 0.00007 0.00104 1.95341 D6 0.00007 -0.00001 0.00044 -0.00020 0.00023 0.00030 D7 0.00006 -0.00001 0.00038 -0.00019 0.00021 0.00027 D8 1.95337 -0.00002 0.00038 -0.00027 0.00010 1.95347 D9 -1.93883 0.00000 0.00023 -0.00017 0.00009 -1.93874 D10 -0.00006 0.00001 -0.00040 0.00019 -0.00021 -0.00027 D11 1.94483 0.00002 -0.00041 0.00033 -0.00010 1.94473 D12 -1.94490 0.00001 -0.00050 0.00018 -0.00029 -1.94519 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.002812 0.001800 NO RMS Displacement 0.000707 0.001200 YES Predicted change in Energy=-1.519840D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -1.174465 -0.392173 -1.473663 2 17 0 1.127605 2.102745 -2.652938 3 17 0 2.318532 -1.213012 -1.675073 4 13 0 -1.521068 0.135985 0.741546 5 13 0 0.989582 0.389306 -1.459042 6 35 0 0.793744 1.022953 0.933195 7 35 0 -1.760100 -1.764832 1.969767 8 17 0 -2.901290 1.705287 0.876384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.593721 0.000000 3 Cl 3.593796 3.656333 0.000000 4 Al 2.303527 4.733512 4.733114 0.000000 5 Al 2.300874 2.092920 2.092892 3.348152 0.000000 6 Br 3.416050 3.760022 3.758667 2.486321 2.482470 7 Br 3.752915 6.683292 5.497691 2.275691 4.894670 8 Cl 3.592212 5.370855 6.501765 2.094255 4.724924 6 7 8 6 Br 0.000000 7 Br 3.920248 0.000000 8 Cl 3.757936 3.813073 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.313428 -0.055604 1.794864 2 17 0 3.388234 -1.305631 0.417245 3 17 0 2.562353 2.249571 0.199910 4 13 0 -1.274526 -0.521832 0.192595 5 13 0 1.985870 0.238084 0.242219 6 35 0 0.409420 -0.240236 -1.614841 7 35 0 -2.822536 1.144592 0.118670 8 17 0 -1.839804 -2.533262 0.335829 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5550505 0.2691062 0.2381449 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 790.8218639495 Hartrees. Warning! Br atom 6 may be hypervalent but has no d functions. Warning! Br atom 7 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4115. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.78D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yz8711\Desktop\3rdyearlab\Mini project\1Br inmid_opt_631gdp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000222 -0.000024 0.000059 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.41109948 A.U. after 6 cycles NFock= 6 Conv=0.84D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4115. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000022376 -0.000005679 0.000026987 2 17 0.000013017 0.000011072 0.000009155 3 17 -0.000006890 -0.000000885 -0.000007138 4 13 0.000006941 -0.000004512 0.000000841 5 13 0.000032350 -0.000003197 0.000004798 6 35 -0.000027468 -0.000002076 -0.000021386 7 35 -0.000001503 -0.000005464 -0.000009571 8 17 0.000005929 0.000010742 -0.000003686 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032350 RMS 0.000013524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027382 RMS 0.000012015 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 5 6 7 8 9 10 DE= -1.46D-07 DEPred=-1.52D-07 R= 9.59D-01 Trust test= 9.59D-01 RLast= 2.30D-03 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00227 0.05600 0.05988 0.09134 0.09933 Eigenvalues --- 0.11252 0.13741 0.13775 0.14113 0.14830 Eigenvalues --- 0.15051 0.16279 0.16901 0.17059 0.17090 Eigenvalues --- 0.18146 0.19052 0.23833 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.40552368D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.20529 -0.16330 -0.07112 0.03756 -0.00844 Iteration 1 RMS(Cart)= 0.00019639 RMS(Int)= 0.00000241 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000241 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.35303 -0.00002 -0.00004 -0.00009 -0.00013 4.35291 R2 4.34802 0.00003 0.00018 0.00009 0.00026 4.34829 R3 3.95505 0.00001 0.00002 0.00002 0.00004 3.95509 R4 3.95499 0.00000 0.00000 -0.00004 -0.00004 3.95495 R5 4.69847 -0.00002 0.00001 -0.00014 -0.00013 4.69834 R6 4.30043 0.00000 0.00005 -0.00008 -0.00003 4.30040 R7 3.95757 0.00000 0.00006 -0.00003 0.00003 3.95760 R8 4.69119 -0.00001 0.00029 -0.00018 0.00012 4.69130 A1 1.62836 0.00001 0.00008 0.00002 0.00010 1.62846 A2 1.58663 -0.00001 0.00001 -0.00004 -0.00003 1.58660 A3 1.92124 -0.00001 -0.00004 -0.00004 -0.00008 1.92116 A4 1.91016 0.00000 0.00001 -0.00001 0.00000 1.91017 A5 1.93282 0.00000 -0.00004 0.00005 0.00002 1.93283 A6 1.91911 -0.00001 -0.00009 -0.00003 -0.00012 1.91898 A7 2.11990 0.00002 0.00011 0.00004 0.00016 2.12006 A8 1.91395 0.00002 0.00000 0.00017 0.00017 1.91413 A9 1.91403 0.00000 0.00001 -0.00004 -0.00002 1.91401 A10 1.58942 -0.00002 -0.00010 -0.00007 -0.00018 1.58924 A11 2.12472 0.00000 0.00002 -0.00008 -0.00006 2.12465 A12 1.92404 -0.00002 -0.00013 -0.00008 -0.00020 1.92384 A13 1.92301 0.00002 0.00016 0.00011 0.00027 1.92328 A14 1.47878 0.00002 0.00004 0.00008 0.00011 1.47889 D1 -0.00030 0.00000 -0.00015 0.00020 0.00005 -0.00024 D2 -1.96404 0.00000 -0.00011 0.00017 0.00006 -1.96398 D3 1.94692 -0.00001 -0.00024 0.00015 -0.00009 1.94683 D4 -1.95391 0.00002 0.00033 -0.00012 0.00021 -1.95370 D5 1.95341 0.00001 0.00029 -0.00012 0.00016 1.95357 D6 0.00030 0.00000 0.00015 -0.00020 -0.00005 0.00024 D7 0.00027 0.00000 0.00014 -0.00019 -0.00005 0.00023 D8 1.95347 -0.00001 0.00010 -0.00024 -0.00015 1.95333 D9 -1.93874 0.00001 0.00014 -0.00016 -0.00002 -1.93876 D10 -0.00027 0.00000 -0.00014 0.00019 0.00005 -0.00023 D11 1.94473 0.00001 -0.00020 0.00033 0.00013 1.94486 D12 -1.94519 0.00001 -0.00014 0.00024 0.00010 -1.94509 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000548 0.001800 YES RMS Displacement 0.000196 0.001200 YES Predicted change in Energy=-2.150173D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 2.3035 -DE/DX = 0.0 ! ! R2 R(1,5) 2.3009 -DE/DX = 0.0 ! ! R3 R(2,5) 2.0929 -DE/DX = 0.0 ! ! R4 R(3,5) 2.0929 -DE/DX = 0.0 ! ! R5 R(4,6) 2.4863 -DE/DX = 0.0 ! ! R6 R(4,7) 2.2757 -DE/DX = 0.0 ! ! R7 R(4,8) 2.0943 -DE/DX = 0.0 ! ! R8 R(5,6) 2.4825 -DE/DX = 0.0 ! ! A1 A(4,1,5) 93.2982 -DE/DX = 0.0 ! ! A2 A(1,4,6) 90.9072 -DE/DX = 0.0 ! ! A3 A(1,4,7) 110.0788 -DE/DX = 0.0 ! ! A4 A(1,4,8) 109.4443 -DE/DX = 0.0 ! ! A5 A(6,4,7) 110.7422 -DE/DX = 0.0 ! ! A6 A(6,4,8) 109.9567 -DE/DX = 0.0 ! ! A7 A(7,4,8) 121.4614 -DE/DX = 0.0 ! ! A8 A(1,5,2) 109.6615 -DE/DX = 0.0 ! ! A9 A(1,5,3) 109.6659 -DE/DX = 0.0 ! ! A10 A(1,5,6) 91.0669 -DE/DX = 0.0 ! ! A11 A(2,5,3) 121.7373 -DE/DX = 0.0 ! ! A12 A(2,5,6) 110.2395 -DE/DX = 0.0 ! ! A13 A(3,5,6) 110.1806 -DE/DX = 0.0 ! ! A14 A(4,6,5) 84.7276 -DE/DX = 0.0 ! ! D1 D(5,1,4,6) -0.0169 -DE/DX = 0.0 ! ! D2 D(5,1,4,7) -112.5315 -DE/DX = 0.0 ! ! D3 D(5,1,4,8) 111.5501 -DE/DX = 0.0 ! ! D4 D(4,1,5,2) -111.9506 -DE/DX = 0.0 ! ! D5 D(4,1,5,3) 111.9219 -DE/DX = 0.0 ! ! D6 D(4,1,5,6) 0.0169 -DE/DX = 0.0 ! ! D7 D(1,4,6,5) 0.0157 -DE/DX = 0.0 ! ! D8 D(7,4,6,5) 111.9257 -DE/DX = 0.0 ! ! D9 D(8,4,6,5) -111.0815 -DE/DX = 0.0 ! ! D10 D(1,5,6,4) -0.0157 -DE/DX = 0.0 ! ! D11 D(2,5,6,4) 111.4246 -DE/DX = 0.0 ! ! D12 D(3,5,6,4) -111.4512 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -1.174465 -0.392173 -1.473663 2 17 0 1.127605 2.102745 -2.652938 3 17 0 2.318532 -1.213012 -1.675073 4 13 0 -1.521068 0.135985 0.741546 5 13 0 0.989582 0.389306 -1.459042 6 35 0 0.793744 1.022953 0.933195 7 35 0 -1.760100 -1.764832 1.969767 8 17 0 -2.901290 1.705287 0.876384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.593721 0.000000 3 Cl 3.593796 3.656333 0.000000 4 Al 2.303527 4.733512 4.733114 0.000000 5 Al 2.300874 2.092920 2.092892 3.348152 0.000000 6 Br 3.416050 3.760022 3.758667 2.486321 2.482470 7 Br 3.752915 6.683292 5.497691 2.275691 4.894670 8 Cl 3.592212 5.370855 6.501765 2.094255 4.724924 6 7 8 6 Br 0.000000 7 Br 3.920248 0.000000 8 Cl 3.757936 3.813073 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.313428 -0.055604 1.794864 2 17 0 3.388234 -1.305631 0.417245 3 17 0 2.562353 2.249571 0.199910 4 13 0 -1.274526 -0.521832 0.192595 5 13 0 1.985870 0.238084 0.242219 6 35 0 0.409420 -0.240236 -1.614841 7 35 0 -2.822536 1.144592 0.118670 8 17 0 -1.839804 -2.533262 0.335829 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5550505 0.2691062 0.2381449 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.59196-101.53750-101.53707-101.53699 -56.16140 Alpha occ. eigenvalues -- -56.16105 -9.52764 -9.47126 -9.47084 -9.47077 Alpha occ. eigenvalues -- -7.28576 -7.28467 -7.28130 -7.23090 -7.23048 Alpha occ. eigenvalues -- -7.23041 -7.22621 -7.22601 -7.22580 -7.22572 Alpha occ. eigenvalues -- -7.22559 -7.22552 -4.25042 -4.24903 -2.80435 Alpha occ. eigenvalues -- -2.80359 -2.80321 -2.80231 -2.80175 -2.80027 Alpha occ. eigenvalues -- -0.90104 -0.84316 -0.83839 -0.83122 -0.82858 Alpha occ. eigenvalues -- -0.77971 -0.50590 -0.49657 -0.44596 -0.43211 Alpha occ. eigenvalues -- -0.42672 -0.40576 -0.39825 -0.39199 -0.38527 Alpha occ. eigenvalues -- -0.36604 -0.35885 -0.35622 -0.35052 -0.34868 Alpha occ. eigenvalues -- -0.34404 -0.33881 -0.32219 -0.31883 Alpha virt. eigenvalues -- -0.06711 -0.05431 -0.03099 0.01315 0.01842 Alpha virt. eigenvalues -- 0.02906 0.02972 0.04921 0.08646 0.11695 Alpha virt. eigenvalues -- 0.13434 0.14709 0.15641 0.17579 0.18227 Alpha virt. eigenvalues -- 0.20600 0.29665 0.32481 0.33239 0.33569 Alpha virt. eigenvalues -- 0.33706 0.34490 0.36736 0.39387 0.39705 Alpha virt. eigenvalues -- 0.43019 0.43555 0.44024 0.46706 0.47135 Alpha virt. eigenvalues -- 0.49451 0.50944 0.51697 0.53548 0.53894 Alpha virt. eigenvalues -- 0.56053 0.57060 0.58873 0.59654 0.60946 Alpha virt. eigenvalues -- 0.61463 0.62796 0.64017 0.64568 0.65289 Alpha virt. eigenvalues -- 0.66669 0.68789 0.74485 0.81035 0.82828 Alpha virt. eigenvalues -- 0.83894 0.85055 0.85180 0.85417 0.85527 Alpha virt. eigenvalues -- 0.85964 0.87228 0.91800 0.92489 0.93952 Alpha virt. eigenvalues -- 0.96242 0.97552 1.00934 1.05254 1.09476 Alpha virt. eigenvalues -- 1.23104 1.24791 1.27600 19.27171 19.58407 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cl 16.896849 -0.018369 -0.018456 0.191319 0.196669 -0.048814 2 Cl -0.018369 16.823013 -0.017302 -0.004091 0.418392 -0.017761 3 Cl -0.018456 -0.017302 16.822888 -0.004020 0.417758 -0.017900 4 Al 0.191319 -0.004091 -0.004020 11.308496 -0.041178 0.216845 5 Al 0.196669 0.418392 0.417758 -0.041178 11.287599 0.220221 6 Br -0.048814 -0.017761 -0.017900 0.216845 0.220221 6.802695 7 Br -0.018332 -0.000002 0.000021 0.443722 -0.002387 -0.017966 8 Cl -0.018471 0.000043 -0.000002 0.413502 -0.004826 -0.017823 7 8 1 Cl -0.018332 -0.018471 2 Cl -0.000002 0.000043 3 Cl 0.000021 -0.000002 4 Al 0.443722 0.413502 5 Al -0.002387 -0.004826 6 Br -0.017966 -0.017823 7 Br 6.761972 -0.017230 8 Cl -0.017230 16.829368 Mulliken charges: 1 1 Cl -0.162394 2 Cl -0.183922 3 Cl -0.182986 4 Al 0.475406 5 Al 0.507752 6 Br -0.119496 7 Br -0.149798 8 Cl -0.184561 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl -0.162394 2 Cl -0.183922 3 Cl -0.182986 4 Al 0.475406 5 Al 0.507752 6 Br -0.119496 7 Br -0.149798 8 Cl -0.184561 Electronic spatial extent (au): = 3152.5607 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1140 Y= -0.0667 Z= 0.0433 Tot= 0.1390 Quadrupole moment (field-independent basis, Debye-Ang): XX= -116.2279 YY= -114.3308 ZZ= -103.5570 XY= -0.2088 XZ= -0.3027 YZ= 0.5611 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.8560 YY= -2.9589 ZZ= 7.8149 XY= -0.2088 XZ= -0.3027 YZ= 0.5611 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -90.4051 YYY= 34.6671 ZZZ= -48.6136 XYY= -30.2306 XXY= 11.2769 XXZ= -21.1808 XZZ= -26.3964 YZZ= 10.2363 YYZ= -19.2084 XYZ= -0.1733 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3051.5316 YYYY= -1300.5519 ZZZZ= -635.6841 XXXY= -117.4932 XXXZ= -41.7890 YYYX= -138.7240 YYYZ= 17.4892 ZZZX= -32.4922 ZZZY= 18.6776 XXYY= -733.9637 XXZZ= -583.4823 YYZZ= -327.3759 XXYZ= 8.1988 YYXZ= -10.8091 ZZXY= -33.8409 N-N= 7.908218639495D+02 E-N=-7.165699009333D+03 KE= 2.329887476481D+03 1|1| IMPERIAL COLLEGE-CHWS-273|FOpt|RB3LYP|Gen|Al2Br2Cl4|YZ8711|17-Nov -2013|0||# opt b3lyp/gen geom=connectivity gfinput pseudo=cards||1 Br inmid optimisation||0,1|Cl,-1.1744652546,-0.3921728145,-1.4736628083|C l,1.1276046187,2.1027448355,-2.6529383327|Cl,2.3185317138,-1.213011610 8,-1.6750729525|Al,-1.5210676312,0.1359853209,0.7415464039|Al,0.989581 7685,0.3893057766,-1.4590416686|Br,0.7937439302,1.0229531378,0.9331953 623|Br,-1.760100406,-1.7648319486,1.9697669446|Cl,-2.9012904294,1.7052 871531,0.8763841813||Version=EM64W-G09RevD.01|State=1-A|HF=-2352.41109 95|RMSD=8.434e-009|RMSF=1.352e-005|Dipole=0.0082801,0.0301909,-0.04485 89|Quadrupole=-0.2561591,-0.8948018,1.1509609,1.7125296,3.9554019,2.52 81235|PG=C01 [X(Al2Br2Cl4)]||@ THE REASON MAN'S BEST FRIEND IS A DOG IS BECAUSE HE WAGS HIS TAIL INSTEAD OF HIS TONGUE. Job cpu time: 0 days 0 hours 1 minutes 39.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Nov 17 16:14:35 2013.