Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2196. 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. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 16-May-2018 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\cn816\2NDYEARHUNTLAB\CN_BRIDGEBR_OPT.chk Default route: MaxDisk=10GB ----------------------------------------------------- # opt b3lyp/gen geom=connectivity gfinput pseudo=read ----------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,71=1,74=-5,82=7/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------- Bridge Br gen opt ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al -3.12936 -1.89843 0.61426 Al -1.58617 -0.35524 0.61426 Cl -0.67254 0.55921 2.44365 Br -3.1294 -0.35524 0.61399 Br -1.58611 -1.89843 0.61426 Cl -0.67218 0.55841 -1.21535 Cl -4.04284 -2.81253 2.44389 Cl -4.0435 -2.81282 -1.21491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.5432 estimate D2E/DX2 ! ! R2 R(1,5) 1.5432 estimate D2E/DX2 ! ! R3 R(1,7) 2.24 estimate D2E/DX2 ! ! R4 R(1,8) 2.24 estimate D2E/DX2 ! ! R5 R(2,3) 2.24 estimate D2E/DX2 ! ! R6 R(2,4) 1.5432 estimate D2E/DX2 ! ! R7 R(2,5) 1.5432 estimate D2E/DX2 ! ! R8 R(2,6) 2.24 estimate D2E/DX2 ! ! A1 A(4,1,5) 90.0016 estimate D2E/DX2 ! ! A2 A(4,1,7) 114.0925 estimate D2E/DX2 ! ! A3 A(4,1,8) 114.0826 estimate D2E/DX2 ! ! A4 A(5,1,7) 114.0671 estimate D2E/DX2 ! ! A5 A(5,1,8) 114.0856 estimate D2E/DX2 ! ! A6 A(7,1,8) 109.5109 estimate D2E/DX2 ! ! A7 A(3,2,4) 114.0802 estimate D2E/DX2 ! ! A8 A(3,2,5) 114.093 estimate D2E/DX2 ! ! A9 A(3,2,6) 109.5196 estimate D2E/DX2 ! ! A10 A(4,2,5) 90.0022 estimate D2E/DX2 ! ! A11 A(4,2,6) 114.0724 estimate D2E/DX2 ! ! A12 A(5,2,6) 114.0706 estimate D2E/DX2 ! ! A13 A(1,4,2) 89.9985 estimate D2E/DX2 ! ! A14 A(1,5,2) 89.9977 estimate D2E/DX2 ! ! D1 D(5,1,4,2) -0.01 estimate D2E/DX2 ! ! D2 D(7,1,4,2) 116.5243 estimate D2E/DX2 ! ! D3 D(8,1,4,2) -116.5628 estimate D2E/DX2 ! ! D4 D(4,1,5,2) 0.01 estimate D2E/DX2 ! ! D5 D(7,1,5,2) -116.547 estimate D2E/DX2 ! ! D6 D(8,1,5,2) 116.5601 estimate D2E/DX2 ! ! D7 D(3,2,4,1) -116.5508 estimate D2E/DX2 ! ! D8 D(5,2,4,1) 0.01 estimate D2E/DX2 ! ! D9 D(6,2,4,1) 116.544 estimate D2E/DX2 ! ! D10 D(3,2,5,1) 116.5393 estimate D2E/DX2 ! ! D11 D(4,2,5,1) -0.01 estimate D2E/DX2 ! ! D12 D(6,2,5,1) -116.5456 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 44 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.129357 -1.898430 0.614258 2 13 0 -1.586171 -0.355240 0.614258 3 17 0 -0.672540 0.559208 2.443646 4 35 0 -3.129400 -0.355243 0.613988 5 35 0 -1.586110 -1.898430 0.614258 6 17 0 -0.672177 0.558406 -1.215351 7 17 0 -4.042842 -2.812529 2.443894 8 17 0 -4.043502 -2.812816 -1.214905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.182397 0.000000 3 Cl 3.927162 2.240000 0.000000 4 Br 1.543187 1.543229 3.196879 0.000000 5 Br 1.543247 1.543190 3.197070 2.182469 0.000000 6 Cl 3.926989 2.240000 3.658997 3.196744 3.196683 7 Cl 2.240000 3.926967 4.767342 3.197059 3.196667 8 Cl 2.240000 3.927339 6.009903 3.196888 3.196985 6 7 8 6 Cl 0.000000 7 Cl 6.009547 0.000000 8 Cl 4.767700 3.658799 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.091172 0.000045 0.000146 2 13 0 -1.091226 0.000017 -0.000083 3 17 0 -2.383896 1.829390 0.000268 4 35 0 -0.000111 -0.000185 1.091258 5 35 0 0.000047 -0.000022 -1.091211 6 17 0 -2.383538 -1.829608 -0.000376 7 17 0 2.383445 1.829698 -0.000241 8 17 0 2.384162 -1.829101 0.000203 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7702803 0.4826826 0.3807809 General basis read from cards: (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 13 3 D and up 1 304.7291926 -10.00000000 0.00000000 2 61.5299768 -63.80798370 0.00000000 2 13.9259006 -22.89721740 0.00000000 2 4.1463626 -8.00632320 0.00000000 2 1.3715443 -0.88293450 0.00000000 S - D 0 467.8437756 3.00000000 0.00000000 1 79.3992216 50.97056820 0.00000000 2 25.4035967 143.87164600 0.00000000 2 6.9954696 48.00557530 0.00000000 2 1.7860129 14.01141800 0.00000000 P - D 0 776.2717190 5.00000000 0.00000000 1 118.4992254 93.05954240 0.00000000 2 34.4107276 266.76863290 0.00000000 2 8.7859563 70.07258050 0.00000000 2 2.3406228 17.22908390 0.00000000 2 0.7398386 0.71053310 0.00000000 2 13 3 D and up 1 304.7291926 -10.00000000 0.00000000 2 61.5299768 -63.80798370 0.00000000 2 13.9259006 -22.89721740 0.00000000 2 4.1463626 -8.00632320 0.00000000 2 1.3715443 -0.88293450 0.00000000 S - D 0 467.8437756 3.00000000 0.00000000 1 79.3992216 50.97056820 0.00000000 2 25.4035967 143.87164600 0.00000000 2 6.9954696 48.00557530 0.00000000 2 1.7860129 14.01141800 0.00000000 P - D 0 776.2717190 5.00000000 0.00000000 1 118.4992254 93.05954240 0.00000000 2 34.4107276 266.76863290 0.00000000 2 8.7859563 70.07258050 0.00000000 2 2.3406228 17.22908390 0.00000000 2 0.7398386 0.71053310 0.00000000 3 17 7 D and up 1 94.8130000 -10.00000000 0.00000000 2 165.6440000 66.27291700 0.00000000 2 30.8317000 -28.96859500 0.00000000 2 10.5841000 -12.86633700 0.00000000 2 3.7704000 -1.71021700 0.00000000 S - D 0 128.8391000 3.00000000 0.00000000 1 120.3786000 12.85285100 0.00000000 2 63.5622000 275.67239800 0.00000000 2 18.0695000 115.67771200 0.00000000 2 3.8142000 35.06060900 0.00000000 P - D 0 216.5263000 5.00000000 0.00000000 1 46.5723000 7.47948600 0.00000000 2 147.4685000 613.03200000 0.00000000 2 48.9869000 280.80068500 0.00000000 2 13.2096000 107.87882400 0.00000000 2 3.1831000 15.34395600 0.00000000 4 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 5 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 6 17 7 D and up 1 94.8130000 -10.00000000 0.00000000 2 165.6440000 66.27291700 0.00000000 2 30.8317000 -28.96859500 0.00000000 2 10.5841000 -12.86633700 0.00000000 2 3.7704000 -1.71021700 0.00000000 S - D 0 128.8391000 3.00000000 0.00000000 1 120.3786000 12.85285100 0.00000000 2 63.5622000 275.67239800 0.00000000 2 18.0695000 115.67771200 0.00000000 2 3.8142000 35.06060900 0.00000000 P - D 0 216.5263000 5.00000000 0.00000000 1 46.5723000 7.47948600 0.00000000 2 147.4685000 613.03200000 0.00000000 2 48.9869000 280.80068500 0.00000000 2 13.2096000 107.87882400 0.00000000 2 3.1831000 15.34395600 0.00000000 7 17 7 D and up 1 94.8130000 -10.00000000 0.00000000 2 165.6440000 66.27291700 0.00000000 2 30.8317000 -28.96859500 0.00000000 2 10.5841000 -12.86633700 0.00000000 2 3.7704000 -1.71021700 0.00000000 S - D 0 128.8391000 3.00000000 0.00000000 1 120.3786000 12.85285100 0.00000000 2 63.5622000 275.67239800 0.00000000 2 18.0695000 115.67771200 0.00000000 2 3.8142000 35.06060900 0.00000000 P - D 0 216.5263000 5.00000000 0.00000000 1 46.5723000 7.47948600 0.00000000 2 147.4685000 613.03200000 0.00000000 2 48.9869000 280.80068500 0.00000000 2 13.2096000 107.87882400 0.00000000 2 3.1831000 15.34395600 0.00000000 8 17 7 D and up 1 94.8130000 -10.00000000 0.00000000 2 165.6440000 66.27291700 0.00000000 2 30.8317000 -28.96859500 0.00000000 2 10.5841000 -12.86633700 0.00000000 2 3.7704000 -1.71021700 0.00000000 S - D 0 128.8391000 3.00000000 0.00000000 1 120.3786000 12.85285100 0.00000000 2 63.5622000 275.67239800 0.00000000 2 18.0695000 115.67771200 0.00000000 2 3.8142000 35.06060900 0.00000000 P - D 0 216.5263000 5.00000000 0.00000000 1 46.5723000 7.47948600 0.00000000 2 147.4685000 613.03200000 0.00000000 2 48.9869000 280.80068500 0.00000000 2 13.2096000 107.87882400 0.00000000 2 3.1831000 15.34395600 0.00000000 ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 2 1.00 0.000000000000 0.9615000000D+00 -0.5021546193D+00 0.1819000000D+00 0.1234254747D+01 S 1 1.00 0.000000000000 0.6570000000D-01 0.1000000000D+01 P 2 1.00 0.000000000000 0.1928000000D+01 -0.7125840059D-01 0.2013000000D+00 0.1016296608D+01 P 1 1.00 0.000000000000 0.5800000000D-01 0.1000000000D+01 **** 2 0 S 2 1.00 0.000000000000 0.9615000000D+00 -0.5021546193D+00 0.1819000000D+00 0.1234254747D+01 S 1 1.00 0.000000000000 0.6570000000D-01 0.1000000000D+01 P 2 1.00 0.000000000000 0.1928000000D+01 -0.7125840059D-01 0.2013000000D+00 0.1016296608D+01 P 1 1.00 0.000000000000 0.5800000000D-01 0.1000000000D+01 **** 3 0 S 2 1.00 0.000000000000 0.2231000000D+01 -0.4900589089D+00 0.4720000000D+00 0.1254268423D+01 S 1 1.00 0.000000000000 0.1631000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.6296000000D+01 -0.6356409792D-01 0.6333000000D+00 0.1014135467D+01 P 1 1.00 0.000000000000 0.1819000000D+00 0.1000000000D+01 **** 4 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 5 0 S 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 **** 6 0 S 2 1.00 0.000000000000 0.2231000000D+01 -0.4900589089D+00 0.4720000000D+00 0.1254268423D+01 S 1 1.00 0.000000000000 0.1631000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.6296000000D+01 -0.6356409792D-01 0.6333000000D+00 0.1014135467D+01 P 1 1.00 0.000000000000 0.1819000000D+00 0.1000000000D+01 **** 7 0 S 2 1.00 0.000000000000 0.2231000000D+01 -0.4900589089D+00 0.4720000000D+00 0.1254268423D+01 S 1 1.00 0.000000000000 0.1631000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.6296000000D+01 -0.6356409792D-01 0.6333000000D+00 0.1014135467D+01 P 1 1.00 0.000000000000 0.1819000000D+00 0.1000000000D+01 **** 8 0 S 2 1.00 0.000000000000 0.2231000000D+01 -0.4900589089D+00 0.4720000000D+00 0.1254268423D+01 S 1 1.00 0.000000000000 0.1631000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.6296000000D+01 -0.6356409792D-01 0.6333000000D+00 0.1014135467D+01 P 1 1.00 0.000000000000 0.1819000000D+00 0.1000000000D+01 **** There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 172.5984055506 Hartrees. Warning! Br atom 4 may be hypervalent but has no d functions. Warning! Br atom 5 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= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1142. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 1.43D-03 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 ExpMin= 5.80D-02 ExpMax= 6.30D+00 ExpMxC= 6.30D+00 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=3081800. 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) = -88.2522214212 A.U. after 12 cycles NFock= 12 Conv=0.72D-08 -V/T= 3.4544 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.32629 -1.03898 -0.85131 -0.83593 -0.83569 Alpha occ. eigenvalues -- -0.82759 -0.71177 -0.68023 -0.63213 -0.62418 Alpha occ. eigenvalues -- -0.51261 -0.44597 -0.42605 -0.42070 -0.41061 Alpha occ. eigenvalues -- -0.37445 -0.36510 -0.36080 -0.35406 -0.34916 Alpha occ. eigenvalues -- -0.34667 -0.34163 -0.33906 -0.33755 Alpha virt. eigenvalues -- -0.05095 -0.02606 0.00087 0.00972 0.03335 Alpha virt. eigenvalues -- 0.05145 0.06436 0.10425 0.11228 0.11500 Alpha virt. eigenvalues -- 0.14501 0.16227 0.29281 0.32571 0.35798 Alpha virt. eigenvalues -- 0.41587 0.45579 0.49293 0.50088 0.62218 Alpha virt. eigenvalues -- 0.65611 0.69042 0.69377 0.70615 0.71755 Alpha virt. eigenvalues -- 0.75273 0.75410 0.78943 0.79780 0.80223 Alpha virt. eigenvalues -- 0.82679 0.84294 7.45768 7.61848 7.99672 Alpha virt. eigenvalues -- 9.21031 9.27694 10.69279 19.63661 20.00738 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 3.605193 -1.762933 -0.025019 0.173073 0.173199 -0.025036 2 Al -1.762933 3.605210 0.385846 0.173162 0.173050 0.385871 3 Cl -0.025019 0.385846 7.026250 -0.053252 -0.053227 -0.018836 4 Br 0.173073 0.173162 -0.053252 7.399422 -0.966686 -0.053271 5 Br 0.173199 0.173050 -0.053227 -0.966686 7.399436 -0.053282 6 Cl -0.025036 0.385871 -0.018836 -0.053271 -0.053282 7.026364 7 Cl 0.385872 -0.025039 0.000168 -0.053232 -0.053286 -0.000023 8 Cl 0.385858 -0.025024 -0.000022 -0.053249 -0.053238 0.000168 7 8 1 Al 0.385872 0.385858 2 Al -0.025039 -0.025024 3 Cl 0.000168 -0.000022 4 Br -0.053232 -0.053249 5 Br -0.053286 -0.053238 6 Cl -0.000023 0.000168 7 Cl 7.026321 -0.018847 8 Cl -0.018847 7.026278 Mulliken charges: 1 1 Al 0.089794 2 Al 0.089857 3 Cl -0.261907 4 Br 0.434035 5 Br 0.434033 6 Cl -0.261955 7 Cl -0.261934 8 Cl -0.261924 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.089794 2 Al 0.089857 3 Cl -0.261907 4 Br 0.434035 5 Br 0.434033 6 Cl -0.261955 7 Cl -0.261934 8 Cl -0.261924 Electronic spatial extent (au): = 1237.0165 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0006 Y= -0.0003 Z= 0.0005 Tot= 0.0008 Quadrupole moment (field-independent basis, Debye-Ang): XX= -125.3517 YY= -114.2159 ZZ= -95.5374 XY= -0.0026 XZ= 0.0004 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.6501 YY= -2.5142 ZZ= 16.1643 XY= -0.0026 XZ= 0.0004 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0070 YYY= -0.0113 ZZZ= 0.0022 XYY= 0.0006 XXY= 0.0015 XXZ= 0.0017 XZZ= -0.0009 YZZ= -0.0023 YYZ= 0.0008 XYZ= 0.0058 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2170.5432 YYYY= -1163.6493 ZZZZ= -332.5358 XXXY= 0.0002 XXXZ= -0.0121 YYYX= -0.0275 YYYZ= -0.0079 ZZZX= -0.0040 ZZZY= -0.0059 XXYY= -605.5234 XXZZ= -377.9635 YYZZ= -242.9763 XXYZ= -0.0056 YYXZ= -0.0064 ZZXY= -0.0011 N-N= 1.725984055506D+02 E-N=-5.190330799127D+02 KE= 3.595625576609D+01 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1142. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -1.017617732 -1.017889207 0.000164824 2 13 1.017674902 1.017867686 0.000148295 3 17 -0.001361212 -0.001373717 -0.007605598 4 35 -1.210209210 1.210295912 -0.000359776 5 35 1.210149441 -1.210291179 0.000053268 6 17 -0.001351123 -0.001347068 0.007593208 7 17 0.001347547 0.001369833 -0.007594586 8 17 0.001367388 0.001367738 0.007600366 ------------------------------------------------------------------- Cartesian Forces: Max 1.210295912 RMS 0.645571323 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 1.112726384 RMS 0.384277401 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 --- 0.11574 0.16371 0.17088 0.17088 0.17088 Eigenvalues --- 0.17088 0.19032 0.19032 0.19032 0.19033 Eigenvalues --- 0.19632 0.19968 0.20424 0.25000 1.06531 Eigenvalues --- 1.12437 1.32981 1.33015 RFO step: Lambda=-1.68065991D+00 EMin= 1.15742810D-01 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.400 Iteration 1 RMS(Cart)= 0.04579450 RMS(Int)= 0.00045797 Iteration 2 RMS(Cart)= 0.00065773 RMS(Int)= 0.00001739 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00001739 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91620 1.11273 0.00000 0.14769 0.14769 3.06389 R2 2.91631 1.11253 0.00000 0.14768 0.14768 3.06400 R3 4.23299 -0.00731 0.00000 -0.00158 -0.00158 4.23141 R4 4.23299 -0.00732 0.00000 -0.00158 -0.00158 4.23141 R5 4.23299 -0.00733 0.00000 -0.00158 -0.00158 4.23141 R6 2.91628 1.11258 0.00000 0.14768 0.14768 3.06396 R7 2.91621 1.11272 0.00000 0.14769 0.14769 3.06389 R8 4.23299 -0.00730 0.00000 -0.00158 -0.00158 4.23141 A1 1.57082 0.12055 0.00000 0.02507 0.02507 1.59589 A2 1.99129 -0.02619 0.00000 -0.00535 -0.00537 1.98592 A3 1.99112 -0.02618 0.00000 -0.00535 -0.00537 1.98575 A4 1.99085 -0.02618 0.00000 -0.00535 -0.00537 1.98548 A5 1.99117 -0.02618 0.00000 -0.00535 -0.00537 1.98580 A6 1.91133 -0.00240 0.00000 -0.00079 -0.00084 1.91048 A7 1.99107 -0.02619 0.00000 -0.00536 -0.00537 1.98570 A8 1.99130 -0.02620 0.00000 -0.00536 -0.00537 1.98593 A9 1.91148 -0.00241 0.00000 -0.00079 -0.00085 1.91063 A10 1.57083 0.12053 0.00000 0.02507 0.02507 1.59590 A11 1.99094 -0.02614 0.00000 -0.00535 -0.00536 1.98558 A12 1.99091 -0.02614 0.00000 -0.00534 -0.00536 1.98555 A13 1.57077 -0.12056 0.00000 -0.02507 -0.02507 1.54570 A14 1.57076 -0.12053 0.00000 -0.02507 -0.02507 1.54569 D1 -0.00017 0.00002 0.00000 0.00000 0.00000 -0.00017 D2 2.03373 0.02516 0.00000 0.00536 0.00534 2.03907 D3 -2.03440 -0.02511 0.00000 -0.00535 -0.00533 -2.03973 D4 0.00017 -0.00002 0.00000 0.00000 0.00000 0.00017 D5 -2.03413 -0.02509 0.00000 -0.00534 -0.00532 -2.03945 D6 2.03436 0.02511 0.00000 0.00535 0.00533 2.03969 D7 -2.03420 -0.02510 0.00000 -0.00534 -0.00533 -2.03952 D8 0.00017 -0.00002 0.00000 0.00000 0.00000 0.00017 D9 2.03408 0.02512 0.00000 0.00535 0.00533 2.03941 D10 2.03399 0.02513 0.00000 0.00535 0.00533 2.03933 D11 -0.00017 0.00002 0.00000 0.00000 0.00000 -0.00017 D12 -2.03410 -0.02511 0.00000 -0.00535 -0.00533 -2.03943 Item Value Threshold Converged? Maximum Force 1.112726 0.000450 NO RMS Force 0.384277 0.000300 NO Maximum Displacement 0.092930 0.001800 NO RMS Displacement 0.045558 0.001200 NO Predicted change in Energy=-6.132410D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.158203 -1.927284 0.614259 2 13 0 -1.557324 -0.326389 0.614255 3 17 0 -0.643488 0.588258 2.442417 4 35 0 -3.178576 -0.306072 0.613975 5 35 0 -1.536934 -1.947604 0.614261 6 17 0 -0.643124 0.587471 -1.214122 7 17 0 -4.071895 -2.841579 2.442672 8 17 0 -4.072554 -2.841878 -1.213672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.263997 0.000000 3 Cl 3.999238 2.239163 0.000000 4 Br 1.621340 1.621380 3.251107 0.000000 5 Br 1.621397 1.621343 3.251307 2.321554 0.000000 6 Cl 3.999075 2.239166 3.656539 3.250981 3.250921 7 Cl 2.239165 3.999045 4.849511 3.251299 3.250893 8 Cl 2.239164 3.999424 6.073823 3.251123 3.251221 6 7 8 6 Cl 0.000000 7 Cl 6.073467 0.000000 8 Cl 4.849890 3.656344 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.131972 0.000041 0.000146 2 13 0 -1.132025 0.000023 -0.000085 3 17 0 -2.424968 1.828177 0.000270 4 35 0 -0.000117 -0.000200 1.160800 5 35 0 0.000054 -0.000015 -1.160754 6 17 0 -2.424647 -1.828362 -0.000385 7 17 0 2.424542 1.828461 -0.000221 8 17 0 2.425243 -1.827883 0.000192 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7429989 0.4576580 0.3718425 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 168.8749006423 Hartrees. Warning! Br atom 4 may be hypervalent but has no d functions. Warning! Br atom 5 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= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1142. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 1.82D-03 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\cn816\2NDYEARHUNTLAB\CN_BRIDGEBR_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000003 0.000001 0.000003 Ang= 0.00 deg. ExpMin= 5.80D-02 ExpMax= 6.30D+00 ExpMxC= 6.30D+00 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=3081800. 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) = -88.8366915217 A.U. after 13 cycles NFock= 13 Conv=0.11D-08 -V/T= 3.5043 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1142. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.766747351 -0.766951893 0.000125489 2 13 0.766789270 0.766932023 0.000105195 3 17 -0.002065551 -0.002077242 -0.007420203 4 35 -0.911817479 0.911867944 -0.000267091 5 35 0.911773342 -0.911863449 0.000041652 6 17 -0.002057326 -0.002053820 0.007410532 7 17 0.002053538 0.002074098 -0.007410817 8 17 0.002071558 0.002072339 0.007415243 ------------------------------------------------------------------- Cartesian Forces: Max 0.911867944 RMS 0.486409514 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.838207139 RMS 0.289160018 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= -5.84D-01 DEPred=-6.13D-01 R= 9.53D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0113D-01 Trust test= 9.53D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.05974515 RMS(Int)= 0.03243833 Iteration 2 RMS(Cart)= 0.03106810 RMS(Int)= 0.00010887 Iteration 3 RMS(Cart)= 0.00005117 RMS(Int)= 0.00010395 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010395 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.06389 0.83821 0.29538 0.00000 0.29538 3.35926 R2 3.06400 0.83807 0.29536 0.00000 0.29536 3.35936 R3 4.23141 -0.00774 -0.00316 0.00000 -0.00316 4.22825 R4 4.23141 -0.00775 -0.00316 0.00000 -0.00316 4.22825 R5 4.23141 -0.00775 -0.00316 0.00000 -0.00316 4.22824 R6 3.06396 0.83811 0.29537 0.00000 0.29537 3.35933 R7 3.06389 0.83820 0.29538 0.00000 0.29538 3.35927 R8 4.23141 -0.00773 -0.00315 0.00000 -0.00315 4.22826 A1 1.59589 0.08316 0.05014 0.00000 0.05014 1.64603 A2 1.98592 -0.01829 -0.01074 0.00000 -0.01084 1.97508 A3 1.98575 -0.01827 -0.01074 0.00000 -0.01083 1.97492 A4 1.98548 -0.01826 -0.01073 0.00000 -0.01083 1.97465 A5 1.98580 -0.01827 -0.01073 0.00000 -0.01083 1.97497 A6 1.91048 -0.00164 -0.00169 0.00000 -0.00200 1.90848 A7 1.98570 -0.01828 -0.01074 0.00000 -0.01084 1.97487 A8 1.98593 -0.01829 -0.01074 0.00000 -0.01084 1.97509 A9 1.91063 -0.00165 -0.00169 0.00000 -0.00200 1.90863 A10 1.59590 0.08315 0.05014 0.00000 0.05014 1.64604 A11 1.98558 -0.01824 -0.01072 0.00000 -0.01082 1.97476 A12 1.98555 -0.01824 -0.01072 0.00000 -0.01082 1.97473 A13 1.54570 -0.08316 -0.05014 0.00000 -0.05014 1.49556 A14 1.54569 -0.08315 -0.05014 0.00000 -0.05014 1.49555 D1 -0.00017 0.00001 0.00001 0.00000 0.00001 -0.00016 D2 2.03907 0.01708 0.01067 0.00000 0.01056 2.04963 D3 -2.03973 -0.01703 -0.01065 0.00000 -0.01054 -2.05027 D4 0.00017 -0.00001 -0.00001 0.00000 -0.00001 0.00016 D5 -2.03945 -0.01702 -0.01065 0.00000 -0.01053 -2.04998 D6 2.03969 0.01704 0.01065 0.00000 0.01054 2.05023 D7 -2.03952 -0.01703 -0.01065 0.00000 -0.01054 -2.05006 D8 0.00017 -0.00001 -0.00001 0.00000 -0.00001 0.00016 D9 2.03941 0.01705 0.01066 0.00000 0.01055 2.04995 D10 2.03933 0.01705 0.01066 0.00000 0.01055 2.04988 D11 -0.00017 0.00001 0.00001 0.00000 0.00001 -0.00016 D12 -2.03943 -0.01704 -0.01066 0.00000 -0.01054 -2.04998 Item Value Threshold Converged? Maximum Force 0.838207 0.000450 NO RMS Force 0.289160 0.000300 NO Maximum Displacement 0.190574 0.001800 NO RMS Displacement 0.089731 0.001200 NO Predicted change in Energy=-6.768866D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.212527 -1.981623 0.614263 2 13 0 -1.502998 -0.272054 0.614249 3 17 0 -0.588554 0.643189 2.439757 4 35 0 -3.279423 -0.205236 0.613951 5 35 0 -1.436088 -2.048444 0.614269 6 17 0 -0.588186 0.642432 -1.211465 7 17 0 -4.126832 -2.896508 2.440027 8 17 0 -4.127488 -2.896832 -1.211006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.417667 0.000000 3 Cl 4.136098 2.237489 0.000000 4 Br 1.777646 1.777681 3.360680 0.000000 5 Br 1.777696 1.777650 3.360894 2.606779 0.000000 6 Cl 4.135954 2.237498 3.651222 3.360571 3.360514 7 Cl 2.237495 4.135907 5.004884 3.360893 3.360462 8 Cl 2.237491 4.136298 6.195472 3.360709 3.360807 6 7 8 6 Cl 0.000000 7 Cl 6.195119 0.000000 8 Cl 5.005302 3.651033 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.208808 0.000033 0.000147 2 13 0 -1.208859 0.000031 -0.000090 3 17 0 -2.502635 1.825546 0.000284 4 35 0 -0.000128 -0.000238 1.303412 5 35 0 0.000068 0.000010 -1.303367 6 17 0 -2.502378 -1.825676 -0.000414 7 17 0 2.502249 1.825791 -0.000170 8 17 0 2.502924 -1.825242 0.000163 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6882486 0.4132306 0.3556456 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 162.1960063405 Hartrees. Warning! Br atom 4 may be hypervalent but has no d functions. Warning! Br atom 5 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= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1142. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 3.00D-03 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\cn816\2NDYEARHUNTLAB\CN_BRIDGEBR_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000008 0.000001 0.000006 Ang= 0.00 deg. ExpMin= 5.80D-02 ExpMax= 6.30D+00 ExpMxC= 6.30D+00 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=3081800. 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) = -89.6041206335 A.U. after 12 cycles NFock= 12 Conv=0.70D-08 -V/T= 3.5849 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1142. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.440480760 -0.440596536 0.000073259 2 13 0.440503070 0.440580392 0.000051298 3 17 -0.003279466 -0.003289629 -0.006605881 4 35 -0.509383493 0.509394687 -0.000145232 5 35 0.509359617 -0.509391456 0.000024002 6 17 -0.003274392 -0.003271833 0.006600616 7 17 0.003270406 0.003288031 -0.006599269 8 17 0.003285018 0.003286344 0.006601208 ------------------------------------------------------------------- Cartesian Forces: Max 0.509394687 RMS 0.274957911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.472792793 RMS 0.162525516 Search for a local minimum. Step number 3 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Linear search step of 1.200 exceeds DXMaxT= 0.505 scaled by 0.841 Quartic linear search produced a step of 1.68174. Iteration 1 RMS(Cart)= 0.06059663 RMS(Int)= 0.10100547 Iteration 2 RMS(Cart)= 0.06463123 RMS(Int)= 0.03238763 Iteration 3 RMS(Cart)= 0.03098930 RMS(Int)= 0.00031058 Iteration 4 RMS(Cart)= 0.00000437 RMS(Int)= 0.00031057 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00031057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35926 0.47279 0.49674 0.00000 0.49674 3.85601 R2 3.35936 0.47273 0.49672 0.00000 0.49672 3.85608 R3 4.22825 -0.00807 -0.00531 0.00000 -0.00531 4.22294 R4 4.22825 -0.00807 -0.00532 0.00000 -0.00532 4.22293 R5 4.22824 -0.00808 -0.00532 0.00000 -0.00532 4.22292 R6 3.35933 0.47275 0.49673 0.00000 0.49673 3.85606 R7 3.35927 0.47279 0.49674 0.00000 0.49674 3.85602 R8 4.22826 -0.00806 -0.00530 0.00000 -0.00530 4.22296 A1 1.64603 0.02843 0.08432 0.00000 0.08430 1.73034 A2 1.97508 -0.00676 -0.01822 0.00000 -0.01852 1.95657 A3 1.97492 -0.00674 -0.01821 0.00000 -0.01851 1.95641 A4 1.97465 -0.00673 -0.01821 0.00000 -0.01850 1.95615 A5 1.97497 -0.00674 -0.01821 0.00000 -0.01850 1.95647 A6 1.90848 0.00063 -0.00336 0.00000 -0.00428 1.90420 A7 1.97487 -0.00674 -0.01822 0.00000 -0.01851 1.95635 A8 1.97509 -0.00676 -0.01823 0.00000 -0.01852 1.95657 A9 1.90863 0.00061 -0.00337 0.00000 -0.00429 1.90434 A10 1.64604 0.02843 0.08432 0.00000 0.08430 1.73034 A11 1.97476 -0.00673 -0.01819 0.00000 -0.01848 1.95628 A12 1.97473 -0.00673 -0.01819 0.00000 -0.01848 1.95625 A13 1.49556 -0.02843 -0.08432 0.00000 -0.08430 1.41126 A14 1.49555 -0.02843 -0.08432 0.00000 -0.08430 1.41125 D1 -0.00016 0.00001 0.00001 0.00000 0.00001 -0.00015 D2 2.04963 0.00515 0.01776 0.00000 0.01743 2.06705 D3 -2.05027 -0.00512 -0.01772 0.00000 -0.01739 -2.06766 D4 0.00016 -0.00001 -0.00001 0.00000 -0.00001 0.00015 D5 -2.04998 -0.00511 -0.01771 0.00000 -0.01738 -2.06737 D6 2.05023 0.00512 0.01773 0.00000 0.01739 2.06762 D7 -2.05006 -0.00511 -0.01772 0.00000 -0.01739 -2.06744 D8 0.00016 -0.00001 -0.00001 0.00000 -0.00001 0.00015 D9 2.04995 0.00513 0.01773 0.00000 0.01740 2.06735 D10 2.04988 0.00513 0.01774 0.00000 0.01741 2.06729 D11 -0.00016 0.00001 0.00001 0.00000 0.00001 -0.00015 D12 -2.04998 -0.00513 -0.01773 0.00000 -0.01740 -2.06738 Item Value Threshold Converged? Maximum Force 0.472793 0.000450 NO RMS Force 0.162526 0.000300 NO Maximum Displacement 0.333904 0.001800 NO RMS Displacement 0.146988 0.001200 NO Predicted change in Energy=-3.220022D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.293461 -2.062581 0.614268 2 13 0 -1.422063 -0.191103 0.614238 3 17 0 -0.506005 0.725731 2.434684 4 35 0 -3.456117 -0.028564 0.613912 5 35 0 -1.259396 -2.225125 0.614286 6 17 0 -0.505631 0.725022 -1.206399 7 17 0 -4.209388 -2.979048 2.434979 8 17 0 -4.210036 -2.979409 -1.205925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.646614 0.000000 3 Cl 4.342639 2.234675 0.000000 4 Br 2.040511 2.040538 3.547863 0.000000 5 Br 2.040549 2.040516 3.548097 3.106519 0.000000 6 Cl 4.342529 2.234692 3.641083 3.547787 3.547735 7 Cl 2.234686 4.342455 5.238361 3.548107 3.547643 8 Cl 2.234678 4.342861 6.379807 3.547914 3.548012 6 7 8 6 Cl 0.000000 7 Cl 6.379466 0.000000 8 Cl 5.238838 3.640904 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.323282 0.000022 0.000151 2 13 0 -1.323331 0.000041 -0.000099 3 17 0 -2.619347 1.820512 0.000395 4 35 0 -0.000150 -0.000390 1.553281 5 35 0 0.000096 0.000145 -1.553239 6 17 0 -2.619179 -1.820571 -0.000559 7 17 0 2.619014 1.820709 0.000012 8 17 0 2.619660 -1.820195 0.000027 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5985240 0.3521943 0.3329855 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 152.7970074123 Hartrees. Warning! Br atom 4 may be hypervalent but has no d functions. Warning! Br atom 5 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= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1134. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 6.09D-03 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\cn816\2NDYEARHUNTLAB\CN_BRIDGEBR_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000039 0.000003 0.000007 Ang= 0.00 deg. ExpMin= 5.80D-02 ExpMax= 6.30D+00 ExpMxC= 6.30D+00 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=3081800. 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) = -90.2007167034 A.U. after 13 cycles NFock= 13 Conv=0.35D-08 -V/T= 3.6750 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1134. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.178398301 -0.178445158 0.000030220 2 13 0.178406470 0.178433828 0.000010073 3 17 -0.005020867 -0.005029118 -0.005113637 4 35 -0.176432320 0.176424961 -0.000047250 5 35 0.176423550 -0.176423278 0.000008256 6 17 -0.005019690 -0.005018374 0.005113799 7 17 0.005015532 0.005029639 -0.005110618 8 17 0.005025626 0.005027501 0.005109157 ------------------------------------------------------------------- Cartesian Forces: Max 0.178445158 RMS 0.102499409 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.172178523 RMS 0.059448929 Search for a local minimum. Step number 4 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 ITU= 0 0 1 0 Use linear search instead of GDIIS. Linear search step of 2.018 exceeds DXMaxT= 0.505 scaled by 0.500 Quartic linear search produced a step of 0.99996. Iteration 1 RMS(Cart)= 0.06238010 RMS(Int)= 0.10105259 Iteration 2 RMS(Cart)= 0.06304201 RMS(Int)= 0.03243832 Iteration 3 RMS(Cart)= 0.03033742 RMS(Int)= 0.00038695 Iteration 4 RMS(Cart)= 0.00000366 RMS(Int)= 0.00038694 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00038694 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.85601 0.17218 0.49672 0.00000 0.49672 4.35273 R2 3.85608 0.17216 0.49670 0.00000 0.49670 4.35278 R3 4.22294 -0.00828 -0.00531 0.00000 -0.00531 4.21764 R4 4.22293 -0.00829 -0.00532 0.00000 -0.00532 4.21761 R5 4.22292 -0.00829 -0.00532 0.00000 -0.00532 4.21760 R6 3.85606 0.17217 0.49671 0.00000 0.49671 4.35277 R7 3.85602 0.17218 0.49672 0.00000 0.49672 4.35274 R8 4.22296 -0.00828 -0.00530 0.00000 -0.00530 4.21766 A1 1.73034 -0.01583 0.08430 0.00000 0.08425 1.81458 A2 1.95657 0.00224 -0.01851 0.00000 -0.01890 1.93767 A3 1.95641 0.00226 -0.01851 0.00000 -0.01889 1.93753 A4 1.95615 0.00227 -0.01850 0.00000 -0.01888 1.93728 A5 1.95647 0.00226 -0.01850 0.00000 -0.01888 1.93759 A6 1.90420 0.00532 -0.00428 0.00000 -0.00542 1.89878 A7 1.95635 0.00226 -0.01851 0.00000 -0.01889 1.93746 A8 1.95657 0.00225 -0.01852 0.00000 -0.01890 1.93767 A9 1.90434 0.00531 -0.00429 0.00000 -0.00543 1.89891 A10 1.73034 -0.01583 0.08429 0.00000 0.08424 1.81458 A11 1.95628 0.00226 -0.01848 0.00000 -0.01887 1.93741 A12 1.95625 0.00226 -0.01848 0.00000 -0.01886 1.93739 A13 1.41126 0.01583 -0.08430 0.00000 -0.08425 1.32701 A14 1.41125 0.01583 -0.08429 0.00000 -0.08424 1.32701 D1 -0.00015 0.00000 0.00001 0.00000 0.00001 -0.00014 D2 2.06705 -0.00517 0.01742 0.00000 0.01702 2.08407 D3 -2.06766 0.00518 -0.01739 0.00000 -0.01698 -2.08464 D4 0.00015 0.00000 -0.00001 0.00000 -0.00001 0.00014 D5 -2.06737 0.00519 -0.01738 0.00000 -0.01698 -2.08434 D6 2.06762 -0.00518 0.01739 0.00000 0.01699 2.08460 D7 -2.06744 0.00518 -0.01739 0.00000 -0.01698 -2.08443 D8 0.00015 0.00000 -0.00001 0.00000 -0.00001 0.00014 D9 2.06735 -0.00517 0.01740 0.00000 0.01700 2.08435 D10 2.06729 -0.00518 0.01741 0.00000 0.01700 2.08429 D11 -0.00015 0.00000 0.00001 0.00000 0.00001 -0.00014 D12 -2.06738 0.00517 -0.01740 0.00000 -0.01699 -2.08437 Item Value Threshold Converged? Maximum Force 0.172179 0.000450 NO RMS Force 0.059449 0.000300 NO Maximum Displacement 0.349352 0.001800 NO RMS Displacement 0.142701 0.001200 NO Predicted change in Energy=-2.836081D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.360840 -2.129984 0.614273 2 13 0 -1.354682 -0.123708 0.614227 3 17 0 -0.436289 0.795438 2.428868 4 35 0 -3.640986 0.156281 0.613877 5 35 0 -1.074529 -2.409978 0.614309 6 17 0 -0.435909 0.794777 -1.200591 7 17 0 -4.279113 -3.048755 2.429187 8 17 0 -4.279748 -3.049149 -1.200104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.837220 0.000000 3 Cl 4.517062 2.231860 0.000000 4 Br 2.303365 2.303385 3.738021 0.000000 5 Br 2.303392 2.303371 3.738271 3.629378 0.000000 6 Cl 4.516988 2.231887 3.629460 3.737980 3.737934 7 Cl 2.231877 4.516888 5.435542 3.738290 3.737803 8 Cl 2.231865 4.517302 6.536243 3.738092 3.738190 6 7 8 6 Cl 0.000000 7 Cl 6.535919 0.000000 8 Cl 5.436071 3.629291 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.418586 -0.000158 0.000012 2 13 0 -1.418633 0.000112 0.000047 3 17 0 -2.717917 0.002488 1.814724 4 35 0 -0.000179 -1.814707 0.002405 5 35 0 0.000131 1.814668 -0.002659 6 17 0 -2.717822 -0.002271 -1.814732 7 17 0 2.717624 0.002782 1.814887 8 17 0 2.718249 -0.002884 -1.814400 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5154857 0.3153731 0.3041467 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 145.1348048499 Hartrees. Warning! Br atom 4 may be hypervalent but has no d functions. Warning! Br atom 5 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= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1121. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 1.00D-02 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\cn816\2NDYEARHUNTLAB\CN_BRIDGEBR_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.707660 -0.706553 -0.000001 0.000007 Ang= -89.91 deg. ExpMin= 5.80D-02 ExpMax= 6.30D+00 ExpMxC= 6.30D+00 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=3081800. 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) = -90.3952868974 A.U. after 13 cycles NFock= 13 Conv=0.68D-08 -V/T= 3.7275 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1121. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.074415390 -0.074435750 0.000013529 2 13 0.074418563 0.074427846 -0.000005318 3 17 -0.006506829 -0.006512772 -0.004009098 4 35 -0.043578571 0.043570402 -0.000010372 5 35 0.043575517 -0.043569726 0.000002226 6 17 -0.006507298 -0.006508008 0.004013141 7 17 0.006502957 0.006515837 -0.004008817 8 17 0.006511050 0.006512171 0.004004708 ------------------------------------------------------------------- Cartesian Forces: Max 0.074435750 RMS 0.035445888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051017914 RMS 0.020897497 Search for a local minimum. Step number 5 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 1 0 Use linear search instead of GDIIS. Linear search step of 2.018 exceeds DXMaxT= 0.505 scaled by 0.500 Quartic linear search produced a step of 0.99995. Iteration 1 RMS(Cart)= 0.06555904 RMS(Int)= 0.10108388 Iteration 2 RMS(Cart)= 0.06145485 RMS(Int)= 0.03247153 Iteration 3 RMS(Cart)= 0.02966595 RMS(Int)= 0.00038506 Iteration 4 RMS(Cart)= 0.00000315 RMS(Int)= 0.00038506 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00038506 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.35273 0.05101 0.49670 0.00000 0.49670 4.84943 R2 4.35278 0.05102 0.49668 0.00000 0.49668 4.84946 R3 4.21764 -0.00862 -0.00531 0.00000 -0.00531 4.21233 R4 4.21761 -0.00862 -0.00532 0.00000 -0.00532 4.21230 R5 4.21760 -0.00862 -0.00532 0.00000 -0.00532 4.21229 R6 4.35277 0.05102 0.49668 0.00000 0.49668 4.84945 R7 4.35274 0.05102 0.49670 0.00000 0.49670 4.84944 R8 4.21766 -0.00862 -0.00530 0.00000 -0.00530 4.21235 A1 1.81458 -0.02801 0.08424 0.00000 0.08416 1.89875 A2 1.93767 0.00424 -0.01890 0.00000 -0.01929 1.91838 A3 1.93753 0.00425 -0.01889 0.00000 -0.01928 1.91824 A4 1.93728 0.00426 -0.01888 0.00000 -0.01927 1.91800 A5 1.93759 0.00425 -0.01888 0.00000 -0.01928 1.91831 A6 1.89878 0.00981 -0.00542 0.00000 -0.00655 1.89223 A7 1.93746 0.00426 -0.01889 0.00000 -0.01929 1.91817 A8 1.93767 0.00425 -0.01890 0.00000 -0.01930 1.91837 A9 1.89891 0.00980 -0.00543 0.00000 -0.00655 1.89235 A10 1.81458 -0.02801 0.08424 0.00000 0.08416 1.89874 A11 1.93741 0.00425 -0.01886 0.00000 -0.01926 1.91815 A12 1.93739 0.00425 -0.01886 0.00000 -0.01926 1.91812 A13 1.32701 0.02801 -0.08424 0.00000 -0.08416 1.24285 A14 1.32701 0.02801 -0.08424 0.00000 -0.08416 1.24285 D1 -0.00014 0.00000 0.00001 0.00000 0.00001 -0.00013 D2 2.08407 -0.00911 0.01702 0.00000 0.01662 2.10069 D3 -2.08464 0.00912 -0.01698 0.00000 -0.01659 -2.10123 D4 0.00014 0.00000 -0.00001 0.00000 -0.00001 0.00013 D5 -2.08434 0.00912 -0.01698 0.00000 -0.01658 -2.10093 D6 2.08460 -0.00912 0.01699 0.00000 0.01659 2.10120 D7 -2.08443 0.00912 -0.01698 0.00000 -0.01659 -2.10101 D8 0.00014 0.00000 -0.00001 0.00000 -0.00001 0.00013 D9 2.08435 -0.00911 0.01700 0.00000 0.01660 2.10095 D10 2.08429 -0.00912 0.01700 0.00000 0.01661 2.10089 D11 -0.00014 0.00000 0.00001 0.00000 0.00001 -0.00013 D12 -2.08437 0.00911 -0.01699 0.00000 -0.01660 -2.10097 Item Value Threshold Converged? Maximum Force 0.051018 0.000450 NO RMS Force 0.020897 0.000300 NO Maximum Displacement 0.363174 0.001800 NO RMS Displacement 0.139277 0.001200 NO Predicted change in Energy=-3.272741D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.414163 -2.183329 0.614276 2 13 0 -1.301356 -0.070370 0.614215 3 17 0 -0.379926 0.851790 2.422316 4 35 0 -3.833170 0.348439 0.613846 5 35 0 -0.882348 -2.602143 0.614336 6 17 0 -0.379541 0.851175 -1.194050 7 17 0 -4.335486 -3.105107 2.422656 8 17 0 -4.336106 -3.105531 -1.193551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.988068 0.000000 3 Cl 4.656990 2.229045 0.000000 4 Br 2.566206 2.566219 3.930499 0.000000 5 Br 2.566221 2.566213 3.930760 4.172922 0.000000 6 Cl 4.656951 2.229082 3.616366 3.930494 3.930456 7 Cl 2.229069 4.656827 5.594953 3.930788 3.930287 8 Cl 2.229052 4.657245 6.662300 3.930589 3.930687 6 7 8 6 Cl 0.000000 7 Cl 6.661999 0.000000 8 Cl 5.595528 3.616207 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.494012 -0.000172 0.000002 2 13 0 -1.494056 0.000132 0.000049 3 17 0 -2.797606 0.000199 1.808198 4 35 0 -0.000224 -2.086478 0.000091 5 35 0 0.000183 2.086444 -0.000348 6 17 0 -2.797574 0.000101 -1.808168 7 17 0 2.797347 0.000373 1.808334 8 17 0 2.797953 -0.000572 -1.807873 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4416029 0.3021664 0.2656637 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 138.7842972818 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1121. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 1.40D-02 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\cn816\2NDYEARHUNTLAB\CN_BRIDGEBR_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000646 -0.000004 0.000007 Ang= -0.07 deg. ExpMin= 5.80D-02 ExpMax= 6.30D+00 ExpMxC= 6.30D+00 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=3081800. 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) = -90.4291372181 A.U. after 13 cycles NFock= 13 Conv=0.85D-08 -V/T= 3.7575 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1121. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.034034725 -0.034045115 0.000008169 2 13 0.034036104 0.034039607 -0.000010716 3 17 -0.007620178 -0.007626083 -0.003099597 4 35 0.009076251 -0.009081463 0.000003540 5 35 -0.009077077 0.009081603 -0.000001710 6 17 -0.007623446 -0.007624001 0.003106463 7 17 0.007619063 0.007629227 -0.003101441 8 17 0.007624008 0.007626225 0.003095292 ------------------------------------------------------------------- Cartesian Forces: Max 0.034045115 RMS 0.015093829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029773710 RMS 0.012509754 Search for a local minimum. Step number 6 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.09397 0.11574 0.14659 0.17088 0.17088 Eigenvalues --- 0.17088 0.17093 0.17914 0.19154 0.19578 Eigenvalues --- 0.21291 0.21291 0.21292 0.21292 0.25932 Eigenvalues --- 1.13054 1.28485 1.32998 RFO step: Lambda=-2.21683257D-02 EMin= 9.39718699D-02 Quartic linear search produced a step of -0.11976. Iteration 1 RMS(Cart)= 0.08031084 RMS(Int)= 0.00362566 Iteration 2 RMS(Cart)= 0.00312579 RMS(Int)= 0.00101449 Iteration 3 RMS(Cart)= 0.00000117 RMS(Int)= 0.00101449 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00101449 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.84943 0.00251 -0.05949 0.01296 -0.04653 4.80290 R2 4.84946 0.00252 -0.05948 0.01296 -0.04652 4.80294 R3 4.21233 -0.00882 0.00064 -0.04553 -0.04489 4.16744 R4 4.21230 -0.00882 0.00064 -0.04552 -0.04489 4.16741 R5 4.21229 -0.00882 0.00064 -0.04553 -0.04489 4.16740 R6 4.84945 0.00252 -0.05948 0.01296 -0.04652 4.80293 R7 4.84944 0.00251 -0.05949 0.01296 -0.04653 4.80291 R8 4.21235 -0.00882 0.00063 -0.04555 -0.04492 4.16744 A1 1.89875 -0.02977 -0.01008 -0.11492 -0.12598 1.77277 A2 1.91838 0.00414 0.00231 0.01150 0.01200 1.93037 A3 1.91824 0.00415 0.00231 0.01156 0.01205 1.93029 A4 1.91800 0.00416 0.00231 0.01159 0.01208 1.93008 A5 1.91831 0.00415 0.00231 0.01156 0.01205 1.93035 A6 1.89223 0.01345 0.00078 0.06972 0.06918 1.96142 A7 1.91817 0.00416 0.00231 0.01157 0.01207 1.93024 A8 1.91837 0.00415 0.00231 0.01153 0.01203 1.93039 A9 1.89235 0.01344 0.00078 0.06969 0.06915 1.96150 A10 1.89874 -0.02977 -0.01008 -0.11492 -0.12598 1.77277 A11 1.91815 0.00415 0.00231 0.01156 0.01205 1.93020 A12 1.91812 0.00415 0.00231 0.01156 0.01205 1.93018 A13 1.24285 0.02977 0.01008 0.11492 0.12598 1.36883 A14 1.24285 0.02977 0.01008 0.11492 0.12598 1.36882 D1 -0.00013 0.00000 0.00000 0.00001 0.00001 -0.00012 D2 2.10069 -0.01083 -0.00199 -0.04999 -0.05157 2.04912 D3 -2.10123 0.01084 0.00199 0.05002 0.05160 -2.04964 D4 0.00013 0.00000 0.00000 -0.00001 -0.00001 0.00012 D5 -2.10093 0.01084 0.00199 0.05001 0.05159 -2.04933 D6 2.10120 -0.01084 -0.00199 -0.05003 -0.05161 2.04959 D7 -2.10101 0.01083 0.00199 0.05001 0.05159 -2.04942 D8 0.00013 0.00000 0.00000 -0.00001 -0.00001 0.00012 D9 2.10095 -0.01083 -0.00199 -0.04998 -0.05156 2.04939 D10 2.10089 -0.01083 -0.00199 -0.05000 -0.05158 2.04931 D11 -0.00013 0.00000 0.00000 0.00001 0.00001 -0.00012 D12 -2.10097 0.01083 0.00199 0.04998 0.05156 -2.04941 Item Value Threshold Converged? Maximum Force 0.029774 0.000450 NO RMS Force 0.012510 0.000300 NO Maximum Displacement 0.156720 0.001800 NO RMS Displacement 0.079760 0.001200 NO Predicted change in Energy=-1.214369D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.493916 -2.263119 0.614293 2 13 0 -1.221602 0.009401 0.614202 3 17 0 -0.354237 0.877438 2.446549 4 35 0 -3.750267 0.265506 0.613876 5 35 0 -0.965249 -2.519229 0.614322 6 17 0 -0.353901 0.876852 -1.218291 7 17 0 -4.361182 -3.130722 2.446917 8 17 0 -4.361742 -3.131204 -1.217823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.213683 0.000000 3 Cl 4.803941 2.205291 0.000000 4 Br 2.541586 2.541601 3.907195 0.000000 5 Br 2.541604 2.541592 3.907396 3.938411 0.000000 6 Cl 4.803902 2.205313 3.664840 3.907158 3.907120 7 Cl 2.205312 4.803767 5.667535 3.907380 3.907005 8 Cl 2.205299 4.804185 6.749588 3.907257 3.907357 6 7 8 6 Cl 0.000000 7 Cl 6.749274 0.000000 8 Cl 5.668095 3.664741 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.606824 -0.000120 0.000014 2 13 0 -1.606859 0.000091 0.000037 3 17 0 -2.833908 0.000271 1.832428 4 35 0 -0.000134 -1.969216 0.000211 5 35 0 0.000103 1.969194 -0.000456 6 17 0 -2.833861 -0.000114 -1.832412 7 17 0 2.833627 0.000501 1.832595 8 17 0 2.834234 -0.000591 -1.832146 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4672037 0.2917338 0.2695746 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 139.0391139976 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1121. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 1.57D-02 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\cn816\2NDYEARHUNTLAB\CN_BRIDGEBR_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000031 0.000000 -0.000014 Ang= 0.00 deg. ExpMin= 5.80D-02 ExpMax= 6.30D+00 ExpMxC= 6.30D+00 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=3081800. 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) = -90.4477062061 A.U. after 12 cycles NFock= 12 Conv=0.47D-08 -V/T= 3.7534 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1121. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.023045607 -0.023053662 0.000006638 2 13 0.023045870 0.023048871 -0.000008185 3 17 -0.004472807 -0.004476602 -0.000710360 4 35 0.003891583 -0.003895570 0.000002170 5 35 -0.003892702 0.003895807 -0.000000954 6 17 -0.004473894 -0.004474553 0.000714732 7 17 0.004471910 0.004478973 -0.000712813 8 17 0.004475648 0.004476736 0.000708772 ------------------------------------------------------------------- Cartesian Forces: Max 0.023053662 RMS 0.009890706 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019419093 RMS 0.008190168 Search for a local minimum. Step number 7 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -1.86D-02 DEPred=-1.21D-02 R= 1.53D+00 TightC=F SS= 1.41D+00 RLast= 3.35D-01 DXNew= 8.4853D-01 1.0050D+00 Trust test= 1.53D+00 RLast= 3.35D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.07208 0.11027 0.11574 0.15429 0.17088 Eigenvalues --- 0.17088 0.17088 0.17550 0.18921 0.19986 Eigenvalues --- 0.20380 0.20380 0.20381 0.20381 0.23261 Eigenvalues --- 1.16986 1.27103 1.32998 RFO step: Lambda=-2.44334185D-03 EMin= 7.20809329D-02 Quartic linear search produced a step of 1.60949. Iteration 1 RMS(Cart)= 0.12943782 RMS(Int)= 0.01145661 Iteration 2 RMS(Cart)= 0.01087006 RMS(Int)= 0.00504731 Iteration 3 RMS(Cart)= 0.00005363 RMS(Int)= 0.00504717 Iteration 4 RMS(Cart)= 0.00000015 RMS(Int)= 0.00504717 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.80290 0.00417 -0.07488 0.06353 -0.01135 4.79155 R2 4.80294 0.00417 -0.07487 0.06353 -0.01135 4.79159 R3 4.16744 -0.00411 -0.07226 0.01661 -0.05564 4.11179 R4 4.16741 -0.00411 -0.07225 0.01661 -0.05563 4.11178 R5 4.16740 -0.00411 -0.07225 0.01663 -0.05562 4.11178 R6 4.80293 0.00417 -0.07487 0.06353 -0.01135 4.79158 R7 4.80291 0.00417 -0.07488 0.06353 -0.01135 4.79156 R8 4.16744 -0.00411 -0.07229 0.01663 -0.05566 4.11178 A1 1.77277 -0.01942 -0.20276 -0.00758 -0.21481 1.55796 A2 1.93037 0.00185 0.01931 -0.00520 0.00531 1.93569 A3 1.93029 0.00185 0.01939 -0.00519 0.00540 1.93569 A4 1.93008 0.00186 0.01944 -0.00516 0.00547 1.93555 A5 1.93035 0.00185 0.01939 -0.00519 0.00539 1.93574 A6 1.96142 0.00933 0.11135 0.02469 0.12968 2.09110 A7 1.93024 0.00186 0.01942 -0.00518 0.00543 1.93566 A8 1.93039 0.00185 0.01936 -0.00520 0.00535 1.93574 A9 1.96150 0.00932 0.11130 0.02469 0.12962 2.09113 A10 1.77277 -0.01942 -0.20276 -0.00758 -0.21481 1.55796 A11 1.93020 0.00186 0.01939 -0.00517 0.00543 1.93562 A12 1.93018 0.00186 0.01940 -0.00517 0.00543 1.93561 A13 1.36883 0.01942 0.20276 0.00758 0.21481 1.58363 A14 1.36882 0.01942 0.20276 0.00758 0.21481 1.58363 D1 -0.00012 0.00000 0.00001 0.00000 0.00002 -0.00010 D2 2.04912 -0.00736 -0.08300 -0.01215 -0.09188 1.95724 D3 -2.04964 0.00736 0.08305 0.01220 0.09198 -1.95765 D4 0.00012 0.00000 -0.00001 0.00000 -0.00002 0.00010 D5 -2.04933 0.00736 0.08304 0.01218 0.09197 -1.95737 D6 2.04959 -0.00737 -0.08306 -0.01219 -0.09199 1.95760 D7 -2.04942 0.00736 0.08304 0.01220 0.09198 -1.95744 D8 0.00012 0.00000 -0.00001 0.00000 -0.00002 0.00010 D9 2.04939 -0.00736 -0.08299 -0.01216 -0.09190 1.95749 D10 2.04931 -0.00736 -0.08302 -0.01219 -0.09194 1.95737 D11 -0.00012 0.00000 0.00001 0.00000 0.00002 -0.00010 D12 -2.04941 0.00736 0.08299 0.01216 0.09190 -1.95751 Item Value Threshold Converged? Maximum Force 0.019419 0.000450 NO RMS Force 0.008190 0.000300 NO Maximum Displacement 0.264077 0.001800 NO RMS Displacement 0.135114 0.001200 NO Predicted change in Energy=-1.302740D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.633584 -2.402862 0.614333 2 13 0 -1.081936 0.149108 0.614162 3 17 0 -0.310693 0.920894 2.496684 4 35 0 -3.617480 0.132664 0.613931 5 35 0 -1.098036 -2.386425 0.614302 6 17 0 -0.310428 0.920405 -1.268454 7 17 0 -4.404758 -3.174137 2.497102 8 17 0 -4.405183 -3.174723 -1.268014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.608803 0.000000 3 Cl 5.062825 2.175858 0.000000 4 Br 2.535577 2.535597 3.885988 0.000000 5 Br 2.535601 2.535583 3.886081 3.562780 0.000000 6 Cl 5.062841 2.175860 3.765138 3.885936 3.885900 7 Cl 2.175866 5.062664 5.790565 3.886010 3.885851 8 Cl 2.175859 5.063043 6.907378 3.886001 3.886096 6 7 8 6 Cl 0.000000 7 Cl 6.907114 0.000000 8 Cl 5.791122 3.765116 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.804395 0.000028 0.000041 2 13 0 -1.804407 0.000016 -0.000034 3 17 0 -2.895410 1.882586 0.000497 4 35 0 -0.000029 -0.000521 1.781390 5 35 0 0.000019 0.000302 -1.781390 6 17 0 -2.895419 -1.882551 -0.000513 7 17 0 2.895155 1.882748 0.000300 8 17 0 2.895703 -1.882367 -0.000291 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5071053 0.2740575 0.2732948 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 138.9553014324 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1111. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 1.81D-02 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\cn816\2NDYEARHUNTLAB\CN_BRIDGEBR_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.707251 0.706963 -0.000014 -0.000007 Ang= 89.98 deg. ExpMin= 5.80D-02 ExpMax= 6.30D+00 ExpMxC= 6.30D+00 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=3081800. 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) = -90.4609221108 A.U. after 12 cycles NFock= 12 Conv=0.19D-08 -V/T= 3.7486 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1111. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.006027716 -0.006031129 0.000003525 2 13 0.006027464 0.006029039 -0.000002702 3 17 -0.000047739 -0.000048580 0.002190982 4 35 -0.006281325 0.006279694 -0.000000452 5 35 0.006280525 -0.006279241 0.000000410 6 17 -0.000046497 -0.000046808 -0.002190998 7 17 0.000046558 0.000048916 0.002190215 8 17 0.000048730 0.000048110 -0.002190981 ------------------------------------------------------------------- Cartesian Forces: Max 0.006281325 RMS 0.003664967 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006105962 RMS 0.002337521 Search for a local minimum. Step number 8 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -1.32D-02 DEPred=-1.30D-02 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 5.47D-01 DXNew= 1.4270D+00 1.6403D+00 Trust test= 1.01D+00 RLast= 5.47D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08082 0.10048 0.11574 0.16962 0.17088 Eigenvalues --- 0.17088 0.17088 0.17657 0.18715 0.18715 Eigenvalues --- 0.18715 0.18715 0.20541 0.20817 0.23881 Eigenvalues --- 1.22396 1.24137 1.32998 RFO step: Lambda=-1.69767838D-03 EMin= 8.08170025D-02 Quartic linear search produced a step of 0.00226. Iteration 1 RMS(Cart)= 0.01766065 RMS(Int)= 0.00006597 Iteration 2 RMS(Cart)= 0.00005666 RMS(Int)= 0.00001806 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001806 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.79155 0.00611 -0.00003 0.06054 0.06051 4.85206 R2 4.79159 0.00611 -0.00003 0.06054 0.06051 4.85210 R3 4.11179 0.00186 -0.00013 0.00610 0.00598 4.11777 R4 4.11178 0.00186 -0.00013 0.00610 0.00598 4.11776 R5 4.11178 0.00186 -0.00013 0.00611 0.00598 4.11776 R6 4.79158 0.00611 -0.00003 0.06054 0.06051 4.85210 R7 4.79156 0.00611 -0.00003 0.06054 0.06051 4.85207 R8 4.11178 0.00186 -0.00013 0.00611 0.00598 4.11776 A1 1.55796 0.00049 -0.00049 -0.00070 -0.00120 1.55676 A2 1.93569 -0.00085 0.00001 -0.00595 -0.00597 1.92972 A3 1.93569 -0.00085 0.00001 -0.00594 -0.00596 1.92973 A4 1.93555 -0.00084 0.00001 -0.00592 -0.00593 1.92962 A5 1.93574 -0.00085 0.00001 -0.00595 -0.00596 1.92978 A6 2.09110 0.00229 0.00029 0.01843 0.01872 2.10982 A7 1.93566 -0.00085 0.00001 -0.00594 -0.00595 1.92971 A8 1.93574 -0.00085 0.00001 -0.00596 -0.00597 1.92977 A9 2.09113 0.00229 0.00029 0.01842 0.01871 2.10984 A10 1.55796 0.00049 -0.00049 -0.00070 -0.00120 1.55676 A11 1.93562 -0.00085 0.00001 -0.00593 -0.00594 1.92968 A12 1.93561 -0.00085 0.00001 -0.00593 -0.00594 1.92966 A13 1.58363 -0.00049 0.00049 0.00070 0.00120 1.58483 A14 1.58363 -0.00049 0.00049 0.00070 0.00120 1.58483 D1 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D2 1.95724 -0.00083 -0.00021 -0.00751 -0.00770 1.94954 D3 -1.95765 0.00084 0.00021 0.00755 0.00774 -1.94991 D4 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D5 -1.95737 0.00084 0.00021 0.00754 0.00773 -1.94964 D6 1.95760 -0.00084 -0.00021 -0.00755 -0.00774 1.94986 D7 -1.95744 0.00084 0.00021 0.00755 0.00774 -1.94970 D8 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D9 1.95749 -0.00084 -0.00021 -0.00753 -0.00771 1.94978 D10 1.95737 -0.00084 -0.00021 -0.00754 -0.00772 1.94964 D11 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D12 -1.95751 0.00084 0.00021 0.00753 0.00771 -1.94980 Item Value Threshold Converged? Maximum Force 0.006106 0.000450 NO RMS Force 0.002338 0.000300 NO Maximum Displacement 0.031912 0.001800 NO RMS Displacement 0.017633 0.001200 NO Predicted change in Energy=-8.626583D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.650456 -2.419750 0.614345 2 13 0 -1.065065 0.165989 0.614149 3 17 0 -0.305194 0.926367 2.509554 4 35 0 -3.632619 0.147788 0.613936 5 35 0 -1.082899 -2.401554 0.614303 6 17 0 -0.304935 0.925918 -1.281336 7 17 0 -4.410275 -3.179614 2.509985 8 17 0 -4.410655 -3.180221 -1.280891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.656541 0.000000 3 Cl 5.096969 2.179022 0.000000 4 Br 2.567599 2.567618 3.907852 0.000000 5 Br 2.567621 2.567605 3.907923 3.605581 0.000000 6 Cl 5.097019 2.179026 3.790890 3.907815 3.907780 7 Cl 2.179030 5.096831 5.806098 3.907858 3.907738 8 Cl 2.179022 5.097183 6.934433 3.907857 3.907946 6 7 8 6 Cl 0.000000 7 Cl 6.934214 0.000000 8 Cl 5.806661 3.790876 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.828267 0.000026 0.000027 2 13 0 -1.828274 0.000016 -0.000023 3 17 0 -2.903157 1.895475 0.000460 4 35 0 -0.000015 -0.000491 1.802789 5 35 0 0.000010 0.000278 -1.802792 6 17 0 -2.903214 -1.895415 -0.000463 7 17 0 2.902941 1.895612 0.000294 8 17 0 2.903447 -1.895264 -0.000289 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4976614 0.2714396 0.2699249 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 138.0990268901 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1111. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 1.89D-02 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\cn816\2NDYEARHUNTLAB\CN_BRIDGEBR_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000008 -0.000002 0.000003 Ang= 0.00 deg. ExpMin= 5.80D-02 ExpMax= 6.30D+00 ExpMxC= 6.30D+00 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=3081800. 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) = -90.4620905692 A.U. after 10 cycles NFock= 10 Conv=0.38D-08 -V/T= 3.7521 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1111. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.002619496 -0.002621680 0.000002897 2 13 0.002619416 0.002620373 -0.000002801 3 17 -0.000260817 -0.000261599 0.001007570 4 35 -0.002162799 0.002162269 0.000000298 5 35 0.002162272 -0.002161789 0.000000108 6 17 -0.000260225 -0.000260297 -0.001006992 7 17 0.000259886 0.000261596 0.001006630 8 17 0.000261763 0.000261126 -0.001007710 ------------------------------------------------------------------- Cartesian Forces: Max 0.002621680 RMS 0.001454406 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002130305 RMS 0.000955732 Search for a local minimum. Step number 9 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 8 9 DE= -1.17D-03 DEPred=-8.63D-04 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 1.28D-01 DXNew= 2.4000D+00 3.8250D-01 Trust test= 1.35D+00 RLast= 1.28D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05733 0.09072 0.11574 0.17019 0.17088 Eigenvalues --- 0.17088 0.17088 0.17106 0.18686 0.18686 Eigenvalues --- 0.18687 0.18687 0.20593 0.20853 0.23890 Eigenvalues --- 1.22725 1.24320 1.32998 RFO step: Lambda=-5.44282853D-05 EMin= 5.73269911D-02 Quartic linear search produced a step of 0.69437. Iteration 1 RMS(Cart)= 0.01388662 RMS(Int)= 0.00010207 Iteration 2 RMS(Cart)= 0.00008611 RMS(Int)= 0.00003611 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003611 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.85206 0.00213 0.04202 -0.00077 0.04125 4.89331 R2 4.85210 0.00213 0.04202 -0.00077 0.04125 4.89335 R3 4.11777 0.00069 0.00415 -0.00110 0.00305 4.12082 R4 4.11776 0.00069 0.00415 -0.00110 0.00305 4.12081 R5 4.11776 0.00069 0.00415 -0.00110 0.00305 4.12081 R6 4.85210 0.00213 0.04202 -0.00077 0.04125 4.89335 R7 4.85207 0.00213 0.04202 -0.00077 0.04125 4.89332 R8 4.11776 0.00069 0.00415 -0.00110 0.00305 4.12081 A1 1.55676 0.00013 -0.00083 -0.00586 -0.00673 1.55003 A2 1.92972 -0.00056 -0.00414 -0.00208 -0.00627 1.92345 A3 1.92973 -0.00056 -0.00414 -0.00208 -0.00627 1.92346 A4 1.92962 -0.00056 -0.00412 -0.00206 -0.00623 1.92339 A5 1.92978 -0.00056 -0.00414 -0.00209 -0.00628 1.92350 A6 2.10982 0.00162 0.01300 0.00956 0.02257 2.13239 A7 1.92971 -0.00056 -0.00413 -0.00208 -0.00626 1.92345 A8 1.92977 -0.00056 -0.00415 -0.00209 -0.00628 1.92349 A9 2.10984 0.00162 0.01299 0.00955 0.02256 2.13239 A10 1.55676 0.00013 -0.00083 -0.00586 -0.00673 1.55003 A11 1.92968 -0.00056 -0.00413 -0.00207 -0.00625 1.92343 A12 1.92966 -0.00056 -0.00413 -0.00207 -0.00624 1.92342 A13 1.58483 -0.00013 0.00083 0.00586 0.00673 1.59156 A14 1.58483 -0.00013 0.00083 0.00586 0.00673 1.59156 D1 -0.00010 0.00000 0.00000 0.00000 0.00001 -0.00009 D2 1.94954 -0.00062 -0.00535 -0.00483 -0.01013 1.93941 D3 -1.94991 0.00063 0.00537 0.00486 0.01019 -1.93972 D4 0.00010 0.00000 0.00000 0.00000 -0.00001 0.00009 D5 -1.94964 0.00063 0.00537 0.00485 0.01017 -1.93947 D6 1.94986 -0.00063 -0.00537 -0.00486 -0.01018 1.93968 D7 -1.94970 0.00063 0.00537 0.00486 0.01018 -1.93952 D8 0.00010 0.00000 0.00000 0.00000 -0.00001 0.00009 D9 1.94978 -0.00063 -0.00536 -0.00484 -0.01015 1.93963 D10 1.94964 -0.00063 -0.00536 -0.00485 -0.01016 1.93948 D11 -0.00010 0.00000 0.00000 0.00000 0.00001 -0.00009 D12 -1.94980 0.00063 0.00536 0.00484 0.01015 -1.93965 Item Value Threshold Converged? Maximum Force 0.002130 0.000450 NO RMS Force 0.000956 0.000300 NO Maximum Displacement 0.028953 0.001800 NO RMS Displacement 0.013856 0.001200 NO Predicted change in Energy=-2.308021D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.665761 -2.435071 0.614362 2 13 0 -1.049761 0.181304 0.614132 3 17 0 -0.304486 0.927037 2.522961 4 35 0 -3.639067 0.154221 0.613947 5 35 0 -1.076452 -2.407993 0.614304 6 17 0 -0.304241 0.926640 -1.294760 7 17 0 -4.411007 -3.180293 2.523408 8 17 0 -4.411320 -3.180921 -1.294308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.699848 0.000000 3 Cl 5.122957 2.180637 0.000000 4 Br 2.589429 2.589448 3.919312 0.000000 5 Br 2.589450 2.589435 3.919353 3.623801 0.000000 6 Cl 5.123052 2.180641 3.817722 3.919293 3.919262 7 Cl 2.180642 5.122855 5.808069 3.919300 3.919232 8 Cl 2.180636 5.123162 6.950752 3.919309 3.919383 6 7 8 6 Cl 0.000000 7 Cl 6.950599 0.000000 8 Cl 5.808628 3.817716 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.849922 0.000024 0.000011 2 13 0 -1.849926 0.000015 -0.000010 3 17 0 -2.904113 1.908907 0.000302 4 35 0 0.000001 -0.000347 1.811898 5 35 0 -0.000002 0.000142 -1.811903 6 17 0 -2.904234 -1.908814 -0.000291 7 17 0 2.903957 1.909006 0.000180 8 17 0 2.904394 -1.908710 -0.000183 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4916878 0.2696671 0.2684488 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 137.5703223826 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1111. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 1.95D-02 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\cn816\2NDYEARHUNTLAB\CN_BRIDGEBR_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000038 -0.000002 0.000005 Ang= 0.00 deg. ExpMin= 5.80D-02 ExpMax= 6.30D+00 ExpMxC= 6.30D+00 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=3081800. 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) = -90.4623473873 A.U. after 10 cycles NFock= 10 Conv=0.40D-08 -V/T= 3.7542 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1111. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000033649 0.000032534 0.000001887 2 13 -0.000033545 -0.000033145 -0.000002183 3 17 -0.000211948 -0.000212459 0.000145270 4 35 -0.000036692 0.000037170 0.000000550 5 35 0.000036397 -0.000036658 0.000000009 6 17 -0.000211800 -0.000211651 -0.000144597 7 17 0.000211265 0.000212154 0.000144531 8 17 0.000212674 0.000212055 -0.000145468 ------------------------------------------------------------------- Cartesian Forces: Max 0.000212674 RMS 0.000137453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000668918 RMS 0.000312254 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 8 9 10 DE= -2.57D-04 DEPred=-2.31D-04 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 9.58D-02 DXNew= 2.4000D+00 2.8749D-01 Trust test= 1.11D+00 RLast= 9.58D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 0 0 0 1 0 Eigenvalues --- 0.05271 0.08940 0.11574 0.17037 0.17088 Eigenvalues --- 0.17088 0.17088 0.17119 0.18615 0.18615 Eigenvalues --- 0.18615 0.18615 0.20684 0.20912 0.24026 Eigenvalues --- 1.23082 1.24348 1.32998 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-6.86364783D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.02062 -0.02062 Iteration 1 RMS(Cart)= 0.00380315 RMS(Int)= 0.00000219 Iteration 2 RMS(Cart)= 0.00000284 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.89331 -0.00021 0.00085 -0.00063 0.00022 4.89354 R2 4.89335 -0.00021 0.00085 -0.00063 0.00022 4.89357 R3 4.12082 -0.00002 0.00006 0.00008 0.00014 4.12096 R4 4.12081 -0.00002 0.00006 0.00008 0.00014 4.12095 R5 4.12081 -0.00002 0.00006 0.00008 0.00014 4.12095 R6 4.89335 -0.00021 0.00085 -0.00063 0.00022 4.89357 R7 4.89332 -0.00021 0.00085 -0.00063 0.00022 4.89355 R8 4.12081 -0.00002 0.00006 0.00008 0.00014 4.12095 A1 1.55003 0.00054 -0.00014 0.00261 0.00247 1.55250 A2 1.92345 -0.00032 -0.00013 -0.00137 -0.00150 1.92195 A3 1.92346 -0.00032 -0.00013 -0.00137 -0.00150 1.92196 A4 1.92339 -0.00032 -0.00013 -0.00136 -0.00149 1.92190 A5 1.92350 -0.00032 -0.00013 -0.00138 -0.00150 1.92200 A6 2.13239 0.00067 0.00047 0.00269 0.00316 2.13554 A7 1.92345 -0.00032 -0.00013 -0.00137 -0.00150 1.92195 A8 1.92349 -0.00032 -0.00013 -0.00137 -0.00150 1.92199 A9 2.13239 0.00067 0.00047 0.00269 0.00316 2.13555 A10 1.55003 0.00054 -0.00014 0.00261 0.00247 1.55250 A11 1.92343 -0.00032 -0.00013 -0.00136 -0.00149 1.92194 A12 1.92342 -0.00032 -0.00013 -0.00136 -0.00149 1.92193 A13 1.59156 -0.00054 0.00014 -0.00261 -0.00247 1.58910 A14 1.59156 -0.00054 0.00014 -0.00261 -0.00247 1.58909 D1 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D2 1.93941 -0.00017 -0.00021 -0.00061 -0.00082 1.93859 D3 -1.93972 0.00017 0.00021 0.00063 0.00084 -1.93888 D4 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D5 -1.93947 0.00017 0.00021 0.00062 0.00083 -1.93864 D6 1.93968 -0.00017 -0.00021 -0.00063 -0.00084 1.93885 D7 -1.93952 0.00017 0.00021 0.00063 0.00084 -1.93868 D8 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D9 1.93963 -0.00017 -0.00021 -0.00062 -0.00083 1.93880 D10 1.93948 -0.00017 -0.00021 -0.00062 -0.00083 1.93865 D11 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D12 -1.93965 0.00017 0.00021 0.00062 0.00083 -1.93882 Item Value Threshold Converged? Maximum Force 0.000669 0.000450 NO RMS Force 0.000312 0.000300 NO Maximum Displacement 0.006884 0.001800 NO RMS Displacement 0.003805 0.001200 NO Predicted change in Energy=-7.185053D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.664238 -2.433549 0.614368 2 13 0 -1.051285 0.179782 0.614127 3 17 0 -0.308112 0.923397 2.524685 4 35 0 -3.640741 0.155892 0.613951 5 35 0 -1.074780 -2.409665 0.614304 6 17 0 -0.307874 0.923018 -1.296490 7 17 0 -4.407390 -3.176660 2.525135 8 17 0 -4.407677 -3.177292 -1.296035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.695540 0.000000 3 Cl 5.116832 2.180711 0.000000 4 Br 2.589548 2.589566 3.917445 0.000000 5 Br 2.589568 2.589553 3.917478 3.628531 0.000000 6 Cl 5.116942 2.180714 3.821175 3.917431 3.917404 7 Cl 2.180716 5.116747 5.797806 3.917433 3.917378 8 Cl 2.180710 5.117033 6.944061 3.917443 3.917506 6 7 8 6 Cl 0.000000 7 Cl 6.943933 0.000000 8 Cl 5.798355 3.821170 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.847769 0.000023 0.000010 2 13 0 -1.847772 0.000016 -0.000008 3 17 0 -2.898969 1.910640 0.000255 4 35 0 0.000003 -0.000305 1.814264 5 35 0 -0.000003 0.000105 -1.814268 6 17 0 -2.899111 -1.910534 -0.000243 7 17 0 2.898837 1.910724 0.000150 8 17 0 2.899245 -1.910447 -0.000155 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4906013 0.2701969 0.2689121 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 137.6073154806 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1111. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 1.94D-02 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\cn816\2NDYEARHUNTLAB\CN_BRIDGEBR_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000011 0.000000 0.000002 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=3081800. 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) = -90.4623592896 A.U. after 7 cycles NFock= 7 Conv=0.19D-08 -V/T= 3.7543 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1111. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000013483 0.000012406 0.000001551 2 13 -0.000013350 -0.000012994 -0.000001876 3 17 -0.000171996 -0.000172408 0.000083004 4 35 0.000098002 -0.000097411 0.000000519 5 35 -0.000098274 0.000097917 0.000000032 6 17 -0.000171899 -0.000171738 -0.000082437 7 17 0.000171416 0.000172145 0.000082370 8 17 0.000172619 0.000172084 -0.000083163 ------------------------------------------------------------------- Cartesian Forces: Max 0.000172619 RMS 0.000112397 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000507132 RMS 0.000218993 Search for a local minimum. Step number 11 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 DE= -1.19D-05 DEPred=-7.19D-06 R= 1.66D+00 TightC=F SS= 1.41D+00 RLast= 8.25D-03 DXNew= 2.4000D+00 2.4749D-02 Trust test= 1.66D+00 RLast= 8.25D-03 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 0 0 0 1 0 Eigenvalues --- 0.04734 0.07357 0.11436 0.11574 0.17088 Eigenvalues --- 0.17088 0.17088 0.17112 0.17226 0.18629 Eigenvalues --- 0.18629 0.18629 0.18629 0.20678 0.20910 Eigenvalues --- 1.23050 1.24388 1.32998 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 RFO step: Lambda=-6.34281484D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.96635 -1.99091 0.02457 Iteration 1 RMS(Cart)= 0.00890846 RMS(Int)= 0.00001529 Iteration 2 RMS(Cart)= 0.00001558 RMS(Int)= 0.00000319 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000319 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.89354 -0.00023 -0.00057 -0.00168 -0.00226 4.89128 R2 4.89357 -0.00023 -0.00057 -0.00168 -0.00226 4.89132 R3 4.12096 -0.00004 0.00020 -0.00062 -0.00042 4.12054 R4 4.12095 -0.00004 0.00020 -0.00061 -0.00041 4.12053 R5 4.12095 -0.00004 0.00020 -0.00061 -0.00041 4.12053 R6 4.89357 -0.00023 -0.00057 -0.00168 -0.00226 4.89131 R7 4.89355 -0.00023 -0.00057 -0.00168 -0.00226 4.89129 R8 4.12095 -0.00004 0.00020 -0.00062 -0.00042 4.12053 A1 1.55250 0.00029 0.00502 -0.00184 0.00318 1.55568 A2 1.92195 -0.00022 -0.00279 -0.00083 -0.00362 1.91833 A3 1.92196 -0.00022 -0.00279 -0.00083 -0.00362 1.91834 A4 1.92190 -0.00022 -0.00277 -0.00082 -0.00359 1.91831 A5 1.92200 -0.00022 -0.00280 -0.00084 -0.00364 1.91836 A6 2.13554 0.00051 0.00566 0.00350 0.00915 2.14470 A7 1.92195 -0.00022 -0.00279 -0.00083 -0.00362 1.91833 A8 1.92199 -0.00022 -0.00280 -0.00084 -0.00364 1.91835 A9 2.13555 0.00051 0.00565 0.00350 0.00915 2.14470 A10 1.55250 0.00029 0.00502 -0.00184 0.00318 1.55568 A11 1.92194 -0.00022 -0.00278 -0.00083 -0.00361 1.91833 A12 1.92193 -0.00022 -0.00278 -0.00083 -0.00360 1.91833 A13 1.58910 -0.00029 -0.00502 0.00184 -0.00318 1.58592 A14 1.58909 -0.00029 -0.00502 0.00184 -0.00318 1.58591 D1 -0.00009 0.00000 0.00000 0.00000 0.00001 -0.00009 D2 1.93859 -0.00015 -0.00136 -0.00169 -0.00306 1.93553 D3 -1.93888 0.00015 0.00141 0.00172 0.00313 -1.93576 D4 0.00009 0.00000 0.00000 0.00000 -0.00001 0.00009 D5 -1.93864 0.00015 0.00138 0.00170 0.00309 -1.93555 D6 1.93885 -0.00015 -0.00139 -0.00171 -0.00310 1.93574 D7 -1.93868 0.00015 0.00140 0.00171 0.00311 -1.93557 D8 0.00009 0.00000 0.00000 0.00000 -0.00001 0.00009 D9 1.93880 -0.00015 -0.00138 -0.00170 -0.00308 1.93572 D10 1.93865 -0.00015 -0.00139 -0.00170 -0.00309 1.93556 D11 -0.00009 0.00000 0.00000 0.00000 0.00001 -0.00009 D12 -1.93882 0.00015 0.00138 0.00170 0.00309 -1.93573 Item Value Threshold Converged? Maximum Force 0.000507 0.000450 NO RMS Force 0.000219 0.000300 YES Maximum Displacement 0.016906 0.001800 NO RMS Displacement 0.008912 0.001200 NO Predicted change in Energy=-1.249684D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.661593 -2.430907 0.614386 2 13 0 -1.053931 0.177139 0.614111 3 17 0 -0.317008 0.914464 2.529272 4 35 0 -3.642226 0.157373 0.613965 5 35 0 -1.073296 -2.411146 0.614306 6 17 0 -0.316790 0.914131 -1.301096 7 17 0 -4.398522 -3.167745 2.529735 8 17 0 -4.398731 -3.168386 -1.300633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.688063 0.000000 3 Cl 5.103386 2.180492 0.000000 4 Br 2.588353 2.588371 3.911351 0.000000 5 Br 2.588373 2.588358 3.911361 3.632725 0.000000 6 Cl 5.103534 2.180493 3.830368 3.911351 3.911334 7 Cl 2.180494 5.103347 5.772624 3.911339 3.911321 8 Cl 2.180491 5.103574 6.928080 3.911350 3.911383 6 7 8 6 Cl 0.000000 7 Cl 6.928023 0.000000 8 Cl 5.773143 3.830368 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.844031 0.000021 0.000005 2 13 0 -1.844032 0.000017 -0.000003 3 17 0 -2.886342 1.915255 0.000106 4 35 0 0.000008 -0.000174 1.816361 5 35 0 -0.000007 -0.000014 -1.816364 6 17 0 -2.886542 -1.915113 -0.000092 7 17 0 2.886282 1.915293 0.000052 8 17 0 2.886601 -1.915075 -0.000062 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4888634 0.2714274 0.2703128 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 137.7406301412 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1111. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 1.93D-02 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\cn816\2NDYEARHUNTLAB\CN_BRIDGEBR_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000033 -0.000001 0.000005 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=3081800. 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) = -90.4623725131 A.U. after 7 cycles NFock= 7 Conv=0.81D-08 -V/T= 3.7541 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1111. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000030872 0.000029924 0.000000589 2 13 -0.000030670 -0.000030409 -0.000000928 3 17 -0.000011723 -0.000011840 -0.000003027 4 35 0.000073089 -0.000072263 0.000000348 5 35 -0.000073291 0.000072738 0.000000141 6 17 -0.000011736 -0.000011578 0.000003240 7 17 0.000011440 0.000011695 -0.000003314 8 17 0.000012019 0.000011733 0.000002950 ------------------------------------------------------------------- Cartesian Forces: Max 0.000073291 RMS 0.000032965 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000063730 RMS 0.000025044 Search for a local minimum. Step number 12 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 DE= -1.32D-05 DEPred=-1.25D-05 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 2.03D-02 DXNew= 2.4000D+00 6.0767D-02 Trust test= 1.06D+00 RLast= 2.03D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 0 0 0 1 0 Eigenvalues --- 0.04845 0.06376 0.11454 0.11575 0.17088 Eigenvalues --- 0.17088 0.17088 0.17116 0.17155 0.18642 Eigenvalues --- 0.18642 0.18642 0.18642 0.20681 0.20915 Eigenvalues --- 1.23018 1.24431 1.32998 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 RFO step: Lambda=-7.77641420D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.17860 -0.48718 0.29693 0.01165 Iteration 1 RMS(Cart)= 0.00050612 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.89128 -0.00006 -0.00095 -0.00002 -0.00098 4.89030 R2 4.89132 -0.00006 -0.00095 -0.00002 -0.00098 4.89034 R3 4.12054 -0.00001 -0.00015 0.00007 -0.00008 4.12045 R4 4.12053 -0.00001 -0.00015 0.00007 -0.00008 4.12045 R5 4.12053 -0.00001 -0.00015 0.00007 -0.00008 4.12045 R6 4.89131 -0.00006 -0.00095 -0.00002 -0.00098 4.89034 R7 4.89129 -0.00006 -0.00095 -0.00002 -0.00098 4.89031 R8 4.12053 -0.00001 -0.00015 0.00007 -0.00008 4.12045 A1 1.55568 -0.00002 -0.00012 -0.00001 -0.00012 1.55556 A2 1.91833 0.00000 -0.00011 0.00000 -0.00011 1.91822 A3 1.91834 0.00000 -0.00011 0.00000 -0.00011 1.91823 A4 1.91831 0.00000 -0.00011 0.00000 -0.00011 1.91820 A5 1.91836 -0.00001 -0.00011 0.00000 -0.00012 1.91824 A6 2.14470 0.00003 0.00040 0.00000 0.00040 2.14510 A7 1.91833 0.00000 -0.00011 0.00000 -0.00011 1.91822 A8 1.91835 -0.00001 -0.00011 0.00000 -0.00011 1.91824 A9 2.14470 0.00003 0.00040 0.00000 0.00040 2.14510 A10 1.55568 -0.00002 -0.00012 -0.00001 -0.00012 1.55556 A11 1.91833 0.00000 -0.00011 0.00000 -0.00011 1.91822 A12 1.91833 0.00000 -0.00011 0.00000 -0.00011 1.91822 A13 1.58592 0.00002 0.00012 0.00001 0.00012 1.58604 A14 1.58591 0.00002 0.00012 0.00001 0.00012 1.58603 D1 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D2 1.93553 -0.00001 -0.00018 0.00000 -0.00017 1.93536 D3 -1.93576 0.00001 0.00018 0.00001 0.00019 -1.93557 D4 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D5 -1.93555 0.00001 0.00018 0.00000 0.00018 -1.93538 D6 1.93574 -0.00001 -0.00018 0.00000 -0.00018 1.93556 D7 -1.93557 0.00001 0.00018 0.00000 0.00018 -1.93539 D8 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D9 1.93572 -0.00001 -0.00018 0.00000 -0.00018 1.93555 D10 1.93556 -0.00001 -0.00018 0.00000 -0.00018 1.93538 D11 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D12 -1.93573 0.00001 0.00018 0.00000 0.00018 -1.93555 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.000896 0.001800 YES RMS Displacement 0.000506 0.001200 YES Predicted change in Energy=-1.434126D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 2.5884 -DE/DX = -0.0001 ! ! R2 R(1,5) 2.5884 -DE/DX = -0.0001 ! ! R3 R(1,7) 2.1805 -DE/DX = 0.0 ! ! R4 R(1,8) 2.1805 -DE/DX = 0.0 ! ! R5 R(2,3) 2.1805 -DE/DX = 0.0 ! ! R6 R(2,4) 2.5884 -DE/DX = -0.0001 ! ! R7 R(2,5) 2.5884 -DE/DX = -0.0001 ! ! R8 R(2,6) 2.1805 -DE/DX = 0.0 ! ! A1 A(4,1,5) 89.1338 -DE/DX = 0.0 ! ! A2 A(4,1,7) 109.9125 -DE/DX = 0.0 ! ! A3 A(4,1,8) 109.9131 -DE/DX = 0.0 ! ! A4 A(5,1,7) 109.9111 -DE/DX = 0.0 ! ! A5 A(5,1,8) 109.9138 -DE/DX = 0.0 ! ! A6 A(7,1,8) 122.8822 -DE/DX = 0.0 ! ! A7 A(3,2,4) 109.9124 -DE/DX = 0.0 ! ! A8 A(3,2,5) 109.9134 -DE/DX = 0.0 ! ! A9 A(3,2,6) 122.8822 -DE/DX = 0.0 ! ! A10 A(4,2,5) 89.1338 -DE/DX = 0.0 ! ! A11 A(4,2,6) 109.9124 -DE/DX = 0.0 ! ! A12 A(5,2,6) 109.9122 -DE/DX = 0.0 ! ! A13 A(1,4,2) 90.8663 -DE/DX = 0.0 ! ! A14 A(1,5,2) 90.8661 -DE/DX = 0.0 ! ! D1 D(5,1,4,2) -0.005 -DE/DX = 0.0 ! ! D2 D(7,1,4,2) 110.8977 -DE/DX = 0.0 ! ! D3 D(8,1,4,2) -110.9106 -DE/DX = 0.0 ! ! D4 D(4,1,5,2) 0.005 -DE/DX = 0.0 ! ! D5 D(7,1,5,2) -110.899 -DE/DX = 0.0 ! ! D6 D(8,1,5,2) 110.91 -DE/DX = 0.0 ! ! D7 D(3,2,4,1) -110.9001 -DE/DX = 0.0 ! ! D8 D(5,2,4,1) 0.005 -DE/DX = 0.0 ! ! D9 D(6,2,4,1) 110.9088 -DE/DX = 0.0 ! ! D10 D(3,2,5,1) 110.8992 -DE/DX = 0.0 ! ! D11 D(4,2,5,1) -0.005 -DE/DX = 0.0 ! ! D12 D(6,2,5,1) -110.9091 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.661593 -2.430907 0.614386 2 13 0 -1.053931 0.177139 0.614111 3 17 0 -0.317008 0.914464 2.529272 4 35 0 -3.642226 0.157373 0.613965 5 35 0 -1.073296 -2.411146 0.614306 6 17 0 -0.316790 0.914131 -1.301096 7 17 0 -4.398522 -3.167745 2.529735 8 17 0 -4.398731 -3.168386 -1.300633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.688063 0.000000 3 Cl 5.103386 2.180492 0.000000 4 Br 2.588353 2.588371 3.911351 0.000000 5 Br 2.588373 2.588358 3.911361 3.632725 0.000000 6 Cl 5.103534 2.180493 3.830368 3.911351 3.911334 7 Cl 2.180494 5.103347 5.772624 3.911339 3.911321 8 Cl 2.180491 5.103574 6.928080 3.911350 3.911383 6 7 8 6 Cl 0.000000 7 Cl 6.928023 0.000000 8 Cl 5.773143 3.830368 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.844031 0.000021 0.000005 2 13 0 -1.844032 0.000017 -0.000003 3 17 0 -2.886342 1.915255 0.000106 4 35 0 0.000008 -0.000174 1.816361 5 35 0 -0.000007 -0.000014 -1.816364 6 17 0 -2.886542 -1.915113 -0.000092 7 17 0 2.886282 1.915293 0.000052 8 17 0 2.886601 -1.915075 -0.000062 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4888634 0.2714274 0.2703128 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -0.86288 -0.84952 -0.84023 -0.83935 -0.83924 Alpha occ. eigenvalues -- -0.83577 -0.50770 -0.49291 -0.43894 -0.43273 Alpha occ. eigenvalues -- -0.42537 -0.41378 -0.41376 -0.38888 -0.37639 Alpha occ. eigenvalues -- -0.37576 -0.36425 -0.36329 -0.36144 -0.35757 Alpha occ. eigenvalues -- -0.35621 -0.35294 -0.35068 -0.34867 Alpha virt. eigenvalues -- -0.12506 -0.11609 -0.07116 -0.01788 -0.01432 Alpha virt. eigenvalues -- -0.01060 0.00845 0.01965 0.13821 0.15261 Alpha virt. eigenvalues -- 0.15815 0.17581 0.18779 0.20135 0.43043 Alpha virt. eigenvalues -- 0.44061 0.51497 0.54415 0.55537 0.58417 Alpha virt. eigenvalues -- 0.64506 0.67784 0.68533 0.69189 0.69362 Alpha virt. eigenvalues -- 0.70613 0.71532 0.72662 0.74075 0.76341 Alpha virt. eigenvalues -- 0.77459 0.79492 3.52552 6.13375 7.16078 Alpha virt. eigenvalues -- 7.25446 7.99963 8.99956 18.16685 19.44192 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 1.305392 -0.077276 -0.002780 0.146019 0.146015 -0.002780 2 Al -0.077276 1.305392 0.308257 0.146015 0.146019 0.308259 3 Cl -0.002780 0.308257 7.048315 -0.015766 -0.015766 -0.011916 4 Br 0.146019 0.146015 -0.015766 7.070397 -0.051167 -0.015766 5 Br 0.146015 0.146019 -0.015766 -0.051167 7.070398 -0.015767 6 Cl -0.002780 0.308259 -0.011916 -0.015766 -0.015767 7.048316 7 Cl 0.308256 -0.002780 0.000003 -0.015767 -0.015768 0.000000 8 Cl 0.308260 -0.002780 0.000000 -0.015766 -0.015765 0.000003 7 8 1 Al 0.308256 0.308260 2 Al -0.002780 -0.002780 3 Cl 0.000003 0.000000 4 Br -0.015767 -0.015766 5 Br -0.015768 -0.015765 6 Cl 0.000000 0.000003 7 Cl 7.048320 -0.011916 8 Cl -0.011916 7.048311 Mulliken charges: 1 1 Al 0.868893 2 Al 0.868894 3 Cl -0.310346 4 Br -0.248198 5 Br -0.248199 6 Cl -0.310349 7 Cl -0.310348 8 Cl -0.310347 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.868893 2 Al 0.868894 3 Cl -0.310346 4 Br -0.248198 5 Br -0.248199 6 Cl -0.310349 7 Cl -0.310348 8 Cl -0.310347 Electronic spatial extent (au): = 1690.0187 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0002 Z= 0.0000 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -117.8651 YY= -118.6005 ZZ= -103.0104 XY= -0.0002 XZ= 0.0001 YZ= -0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.7064 YY= -5.4418 ZZ= 10.1482 XY= -0.0002 XZ= 0.0001 YZ= -0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= -0.0099 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0015 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.0015 YYZ= 0.0000 XYZ= 0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3242.9097 YYYY= -1259.3173 ZZZZ= -765.4511 XXXY= 0.0021 XXXZ= 0.0021 YYYX= -0.0026 YYYZ= -0.0096 ZZZX= 0.0006 ZZZY= -0.0085 XXYY= -833.8965 XXZZ= -605.0800 YYZZ= -332.7536 XXYZ= -0.0090 YYXZ= 0.0004 ZZXY= -0.0001 N-N= 1.377406301412D+02 E-N=-4.542507971913D+02 KE= 3.284644373718D+01 1|1| IMPERIAL COLLEGE-CHWS-280|FOpt|RB3LYP|Gen|Al2Br2Cl4|CN816|16-May- 2018|0||# opt b3lyp/gen geom=connectivity gfinput pseudo=read||Bridge Br gen opt||0,1|Al,-3.6615934591,-2.4309072521,0.614385733|Al,-1.05393 0824,0.1771393139,0.6141107026|Cl,-0.3170078721,0.9144635778,2.5292721 935|Br,-3.6422261989,0.1573733212,0.6139646739|Br,-1.0732962276,-2.411 1460526,0.614305766|Cl,-0.3167899507,0.9141309519,-1.3010958928|Cl,-4. 398521616,-3.1677450921,2.5297346888|Cl,-4.3987307617,-3.168385688,-1. 3006328149||Version=EM64W-G09RevD.01|State=1-A|HF=-90.4623725|RMSD=8.0 62e-009|RMSF=3.296e-005|Dipole=0.0000003,0.0000075,-0.0000897|Quadrupo le=2.0238549,2.0219853,-4.0458402,-5.5220374,0.0007879,-0.0006818|PG=C 01 [X(Al2Br2Cl4)]||@ LET US PLACE AT THE END OF EVERY CHAPTER.....THE TWO LETTERS USED BY THE ROMAN JUDGES WHEN THEY DID NOT UNDERSTAND A PLEADING. N. L. -NON LIQUET- IT IS NOT CLEAR. -- VOLTAIRE Job cpu time: 0 days 0 hours 1 minutes 8.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed May 16 14:04:00 2018.