Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11224. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 02-May-2019 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\mof17\labs\comp labs\2\3rdyearlabs\project\BR_Bridge.c hk 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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 0. 1.67147 0.45403 Al 0. -1.67147 0.45403 Cl 0. 2.6452 2.31967 Cl 0. -2.6452 2.31967 Br 1.62095 0. 0.44428 Br -1.62095 0. 0.44428 Cl 0. -2.78814 -1.48779 Cl 0. 2.78814 -1.48779 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.1045 estimate D2E/DX2 ! ! R2 R(1,5) 2.3284 estimate D2E/DX2 ! ! R3 R(1,6) 2.3284 estimate D2E/DX2 ! ! R4 R(1,8) 2.24 estimate D2E/DX2 ! ! R5 R(2,4) 2.1045 estimate D2E/DX2 ! ! R6 R(2,5) 2.3284 estimate D2E/DX2 ! ! R7 R(2,6) 2.3284 estimate D2E/DX2 ! ! R8 R(2,7) 2.24 estimate D2E/DX2 ! ! A1 A(3,1,5) 109.6254 estimate D2E/DX2 ! ! A2 A(3,1,6) 109.6254 estimate D2E/DX2 ! ! A3 A(3,1,8) 122.5366 estimate D2E/DX2 ! ! A4 A(5,1,6) 88.2408 estimate D2E/DX2 ! ! A5 A(5,1,8) 110.7467 estimate D2E/DX2 ! ! A6 A(6,1,8) 110.7467 estimate D2E/DX2 ! ! A7 A(4,2,5) 109.6254 estimate D2E/DX2 ! ! A8 A(4,2,6) 109.6254 estimate D2E/DX2 ! ! A9 A(4,2,7) 122.5366 estimate D2E/DX2 ! ! A10 A(5,2,6) 88.2408 estimate D2E/DX2 ! ! A11 A(5,2,7) 110.7467 estimate D2E/DX2 ! ! A12 A(6,2,7) 110.7467 estimate D2E/DX2 ! ! A13 A(1,5,2) 91.7572 estimate D2E/DX2 ! ! A14 A(1,6,2) 91.7572 estimate D2E/DX2 ! ! D1 D(3,1,5,2) 109.7505 estimate D2E/DX2 ! ! D2 D(6,1,5,2) -0.4801 estimate D2E/DX2 ! ! D3 D(8,1,5,2) -112.0321 estimate D2E/DX2 ! ! D4 D(3,1,6,2) -109.7505 estimate D2E/DX2 ! ! D5 D(5,1,6,2) 0.4801 estimate D2E/DX2 ! ! D6 D(8,1,6,2) 112.0321 estimate D2E/DX2 ! ! D7 D(4,2,5,1) -109.7505 estimate D2E/DX2 ! ! D8 D(6,2,5,1) 0.4801 estimate D2E/DX2 ! ! D9 D(7,2,5,1) 112.0321 estimate D2E/DX2 ! ! D10 D(4,2,6,1) 109.7505 estimate D2E/DX2 ! ! D11 D(5,2,6,1) -0.4801 estimate D2E/DX2 ! ! D12 D(7,2,6,1) -112.0321 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 0.000000 1.671468 0.454026 2 13 0 0.000000 -1.671468 0.454026 3 17 0 0.000000 2.645204 2.319665 4 17 0 0.000000 -2.645204 2.319665 5 35 0 1.620947 0.000000 0.444275 6 35 0 -1.620947 0.000000 0.444275 7 17 0 0.000000 -2.788144 -1.487786 8 17 0 0.000000 2.788144 -1.487786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.342936 0.000000 3 Cl 2.104464 4.702581 0.000000 4 Cl 4.702581 2.104464 5.290408 0.000000 5 Br 2.328383 2.328383 3.625143 3.625143 0.000000 6 Br 2.328383 2.328383 3.625143 3.625143 3.241894 7 Cl 4.864029 2.240000 6.634603 3.810133 3.759531 8 Cl 2.240000 4.864029 3.810133 6.634603 3.759531 6 7 8 6 Br 0.000000 7 Cl 3.759531 0.000000 8 Cl 3.759531 5.576288 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Cl4),SGV'(Br2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.671468 -0.019954 2 13 0 0.000000 -1.671468 -0.019954 3 17 0 0.000000 2.645204 -1.885593 4 17 0 0.000000 -2.645204 -1.885593 5 35 0 -1.620947 0.000000 -0.010203 6 35 0 1.620947 0.000000 -0.010203 7 17 0 0.000000 -2.788144 1.921858 8 17 0 0.000000 2.788144 1.921858 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5482956 0.3161557 0.2988961 General basis read from cards: (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 13 No pseudopotential on this center. 2 13 No pseudopotential on this center. 3 17 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 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 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 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 7 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 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 3 0 S 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 0.2231000000D+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 **** 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 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 7 0 S 2 1.00 0.000000000000 0.2231000000D+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 32 symmetry adapted cartesian basis functions of A1 symmetry. There are 11 symmetry adapted cartesian basis functions of A2 symmetry. There are 15 symmetry adapted cartesian basis functions of B1 symmetry. There are 28 symmetry adapted cartesian basis functions of B2 symmetry. There are 31 symmetry adapted basis functions of A1 symmetry. There are 11 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 27 symmetry adapted basis functions of B2 symmetry. 84 basis functions, 176 primitive gaussians, 86 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 333.6966590337 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 595 NPrTT= 2563 LenC2= 595 LenP2D= 2225. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 84 RedAO= T EigKep= 7.27D-03 NBF= 31 11 15 27 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 31 11 15 27 ExpMin= 5.57D-02 ExpMax= 1.40D+04 ExpMxC= 2.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (B2) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (A1) (B2) (B2) (B1) (A1) (B1) (A1) (B2) (A2) (B1) (B2) (A2) (A1) (B1) Virtual (A1) (B2) (B1) (B2) (A1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (B1) (A2) (A1) (B2) (B2) (B2) (B1) (A1) (A1) (B1) (A2) (B2) (A2) (B2) (B1) (A1) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (A1) (B2) (B2) (B1) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=8059664. 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) = -571.406701392 A.U. after 12 cycles NFock= 12 Conv=0.71D-08 -V/T= 2.1096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (A1) (B2) (B2) (B1) (B1) (A1) (B1) (A1) (B2) (A2) (A2) (B2) (B1) (A1) Virtual (A1) (B2) (B1) (B2) (A1) (A2) (B2) (A1) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (B1) (A2) (B2) (A1) (B2) (B2) (B1) (A1) (A1) (B1) (A2) (B2) (A2) (B2) (B1) (A1) (A1) (B2) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (A1) (B2) (B2) (B1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -56.16901 -56.16901 -4.26126 -4.26125 -2.81518 Alpha occ. eigenvalues -- -2.81518 -2.81448 -2.81446 -2.81228 -2.81228 Alpha occ. eigenvalues -- -0.89383 -0.85419 -0.84074 -0.83715 -0.81419 Alpha occ. eigenvalues -- -0.81336 -0.52452 -0.50441 -0.46571 -0.43737 Alpha occ. eigenvalues -- -0.42875 -0.41288 -0.39642 -0.39306 -0.38959 Alpha occ. eigenvalues -- -0.37754 -0.35990 -0.35931 -0.35701 -0.35624 Alpha occ. eigenvalues -- -0.33939 -0.33786 -0.33725 -0.33408 Alpha virt. eigenvalues -- -0.07744 -0.05394 -0.03705 -0.00052 0.03023 Alpha virt. eigenvalues -- 0.03336 0.03393 0.03719 0.08894 0.11503 Alpha virt. eigenvalues -- 0.13689 0.14462 0.15113 0.18408 0.18411 Alpha virt. eigenvalues -- 0.19934 0.32337 0.36438 0.37170 0.40202 Alpha virt. eigenvalues -- 0.41685 0.43313 0.44868 0.46455 0.47305 Alpha virt. eigenvalues -- 0.48767 0.50408 0.54390 0.58389 0.59901 Alpha virt. eigenvalues -- 0.61511 0.64879 0.69166 0.71150 0.71207 Alpha virt. eigenvalues -- 0.72678 0.73641 0.74345 0.75999 0.76065 Alpha virt. eigenvalues -- 0.79367 0.79467 0.81385 0.89469 7.84262 Alpha virt. eigenvalues -- 8.25983 8.79814 9.45536 19.26167 19.98991 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.372664 -0.068329 0.434254 -0.004086 0.243841 0.243841 2 Al -0.068329 11.372664 -0.004086 0.434254 0.243841 0.243841 3 Cl 0.434254 -0.004086 6.775154 0.000011 -0.019034 -0.019034 4 Cl -0.004086 0.434254 0.000011 6.775154 -0.019034 -0.019034 5 Br 0.243841 0.243841 -0.019034 -0.019034 6.653584 -0.087202 6 Br 0.243841 0.243841 -0.019034 -0.019034 -0.087202 6.653584 7 Cl -0.004932 0.392401 0.000000 -0.008408 -0.014637 -0.014637 8 Cl 0.392401 -0.004932 -0.008408 0.000000 -0.014637 -0.014637 7 8 1 Al -0.004932 0.392401 2 Al 0.392401 -0.004932 3 Cl 0.000000 -0.008408 4 Cl -0.008408 0.000000 5 Br -0.014637 -0.014637 6 Br -0.014637 -0.014637 7 Cl 6.894975 0.000006 8 Cl 0.000006 6.894975 Mulliken charges: 1 1 Al 0.390347 2 Al 0.390347 3 Cl -0.158857 4 Cl -0.158857 5 Br 0.013279 6 Br 0.013279 7 Cl -0.244769 8 Cl -0.244769 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.390347 2 Al 0.390347 3 Cl -0.158857 4 Cl -0.158857 5 Br 0.013279 6 Br 0.013279 7 Cl -0.244769 8 Cl -0.244769 Electronic spatial extent (au): = 1741.0504 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.8653 Tot= 0.8653 Quadrupole moment (field-independent basis, Debye-Ang): XX= -98.5469 YY= -119.7097 ZZ= -117.1537 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 13.2566 YY= -7.9063 ZZ= -5.3503 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -6.0207 XYY= 0.0000 XXY= 0.0000 XXZ= -1.0782 XZZ= 0.0000 YZZ= 0.0000 YYZ= -9.9597 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -589.5046 YYYY= -2869.8025 ZZZZ= -1215.6274 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -527.2051 XXZZ= -301.4022 YYZZ= -740.9432 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.336966590337D+02 E-N=-1.994038203485D+03 KE= 5.149789300287D+02 Symmetry A1 KE= 2.327181179992D+02 Symmetry A2 KE= 2.457168289396D+01 Symmetry B1 KE= 2.695660826660D+01 Symmetry B2 KE= 2.307325208690D+02 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 595 NPrTT= 2563 LenC2= 595 LenP2D= 2225. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000000 0.042504802 -0.025182911 2 13 0.000000000 -0.042504802 -0.025182911 3 17 0.000000000 0.003327491 -0.000042025 4 17 0.000000000 -0.003327491 -0.000042025 5 35 0.051420870 0.000000000 -0.002186994 6 35 -0.051420870 0.000000000 -0.002186994 7 17 0.000000000 0.014342094 0.027411930 8 17 0.000000000 -0.014342094 0.027411930 ------------------------------------------------------------------- Cartesian Forces: Max 0.051420870 RMS 0.022468329 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030912630 RMS 0.013708028 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 --- 0.01188 0.10141 0.10142 0.11110 0.11315 Eigenvalues --- 0.11612 0.13486 0.13487 0.13591 0.13591 Eigenvalues --- 0.16642 0.17088 0.17088 0.17488 0.18078 Eigenvalues --- 0.24930 0.24930 0.25000 RFO step: Lambda=-3.79052810D-02 EMin= 1.18812960D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.620 Iteration 1 RMS(Cart)= 0.04678470 RMS(Int)= 0.00041316 Iteration 2 RMS(Cart)= 0.00086572 RMS(Int)= 0.00008748 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00008748 ClnCor: largest displacement from symmetrization is 1.44D-12 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.97686 0.00150 0.00000 0.00324 0.00324 3.98011 R2 4.40001 0.02921 0.00000 0.13004 0.13004 4.53005 R3 4.40001 0.02921 0.00000 0.13004 0.13004 4.53005 R4 4.23299 -0.03091 0.00000 -0.09185 -0.09185 4.14114 R5 3.97686 0.00150 0.00000 0.00324 0.00324 3.98011 R6 4.40001 0.02921 0.00000 0.13004 0.13004 4.53005 R7 4.40001 0.02921 0.00000 0.13004 0.13004 4.53005 R8 4.23299 -0.03091 0.00000 -0.09185 -0.09185 4.14114 A1 1.91332 0.00042 0.00000 0.00407 0.00388 1.91721 A2 1.91332 0.00042 0.00000 0.00407 0.00388 1.91721 A3 2.13867 -0.00388 0.00000 -0.01600 -0.01607 2.12260 A4 1.54009 0.01462 0.00000 0.03445 0.03439 1.57448 A5 1.93289 -0.00301 0.00000 -0.00558 -0.00565 1.92725 A6 1.93289 -0.00301 0.00000 -0.00558 -0.00565 1.92725 A7 1.91332 0.00042 0.00000 0.00407 0.00388 1.91721 A8 1.91332 0.00042 0.00000 0.00407 0.00388 1.91721 A9 2.13867 -0.00388 0.00000 -0.01600 -0.01607 2.12260 A10 1.54009 0.01462 0.00000 0.03445 0.03439 1.57448 A11 1.93289 -0.00301 0.00000 -0.00558 -0.00565 1.92725 A12 1.93289 -0.00301 0.00000 -0.00558 -0.00565 1.92725 A13 1.60147 -0.01463 0.00000 -0.03448 -0.03442 1.56705 A14 1.60147 -0.01463 0.00000 -0.03448 -0.03442 1.56705 D1 1.91551 0.00470 0.00000 0.01461 0.01471 1.93022 D2 -0.00838 -0.00118 0.00000 -0.00283 -0.00293 -0.01131 D3 -1.95533 -0.00336 0.00000 -0.00979 -0.00980 -1.96513 D4 -1.91551 -0.00470 0.00000 -0.01461 -0.01471 -1.93022 D5 0.00838 0.00118 0.00000 0.00283 0.00293 0.01131 D6 1.95533 0.00336 0.00000 0.00979 0.00980 1.96513 D7 -1.91551 -0.00470 0.00000 -0.01461 -0.01471 -1.93022 D8 0.00838 0.00118 0.00000 0.00283 0.00293 0.01131 D9 1.95533 0.00336 0.00000 0.00979 0.00980 1.96513 D10 1.91551 0.00470 0.00000 0.01461 0.01471 1.93022 D11 -0.00838 -0.00118 0.00000 -0.00283 -0.00293 -0.01131 D12 -1.95533 -0.00336 0.00000 -0.00979 -0.00980 -1.96513 Item Value Threshold Converged? Maximum Force 0.030913 0.000450 NO RMS Force 0.013708 0.000300 NO Maximum Displacement 0.145974 0.001800 NO RMS Displacement 0.046761 0.001200 NO Predicted change in Energy=-1.795178D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.691896 0.446325 2 13 0 0.000000 -1.691896 0.446325 3 17 0 0.000000 2.690245 2.300859 4 17 0 0.000000 -2.690245 2.300859 5 35 0 1.698193 0.000000 0.432769 6 35 0 -1.698193 0.000000 0.432769 7 17 0 0.000000 -2.790548 -1.449773 8 17 0 0.000000 2.790548 -1.449773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.383791 0.000000 3 Cl 2.106182 4.758409 0.000000 4 Cl 4.758409 2.106182 5.380491 0.000000 5 Br 2.397197 2.397197 3.689315 3.689315 0.000000 6 Br 2.397197 2.397197 3.689315 3.689315 3.396386 7 Cl 4.866979 2.191397 6.641260 3.751973 3.770276 8 Cl 2.191397 4.866979 3.751973 6.641260 3.770276 6 7 8 6 Br 0.000000 7 Cl 3.770276 0.000000 8 Cl 3.770276 5.581097 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Cl4),SGV'(Br2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.691896 -0.014403 2 13 0 0.000000 -1.691896 -0.014403 3 17 0 0.000000 2.690245 -1.868937 4 17 0 0.000000 -2.690245 -1.868937 5 35 0 -1.698193 0.000000 -0.000847 6 35 0 1.698193 0.000000 -0.000847 7 17 0 0.000000 -2.790548 1.881694 8 17 0 0.000000 2.790548 1.881694 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5336006 0.3043657 0.2977745 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 32 symmetry adapted cartesian basis functions of A1 symmetry. There are 11 symmetry adapted cartesian basis functions of A2 symmetry. There are 15 symmetry adapted cartesian basis functions of B1 symmetry. There are 28 symmetry adapted cartesian basis functions of B2 symmetry. There are 31 symmetry adapted basis functions of A1 symmetry. There are 11 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 27 symmetry adapted basis functions of B2 symmetry. 84 basis functions, 176 primitive gaussians, 86 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 330.8398806069 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 595 NPrTT= 2563 LenC2= 595 LenP2D= 2221. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 84 RedAO= T EigKep= 7.77D-03 NBF= 31 11 15 27 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 31 11 15 27 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mof17\labs\comp labs\2\3rdyearlabs\project\BR_Bridge.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (A1) (B2) (B2) (B1) (B1) (A1) (B1) (A1) (B2) (A2) (A2) (B2) (B1) (A1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) ExpMin= 5.57D-02 ExpMax= 1.40D+04 ExpMxC= 2.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=8059664. 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) = -571.424432147 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 2.1098 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 595 NPrTT= 2563 LenC2= 595 LenP2D= 2221. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000000 0.023547890 -0.017699185 2 13 0.000000000 -0.023547890 -0.017699185 3 17 0.000000000 0.001608248 -0.000227782 4 17 0.000000000 -0.001608248 -0.000227782 5 35 0.023998839 0.000000000 -0.001174519 6 35 -0.023998839 0.000000000 -0.001174519 7 17 0.000000000 0.010370957 0.019101487 8 17 0.000000000 -0.010370957 0.019101487 ------------------------------------------------------------------- Cartesian Forces: Max 0.023998839 RMS 0.012649604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021726938 RMS 0.007501142 Search for a local minimum. Step number 2 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.77D-02 DEPred=-1.80D-02 R= 9.88D-01 TightC=F SS= 1.41D+00 RLast= 3.02D-01 DXNew= 5.0454D-01 9.0626D-01 Trust test= 9.88D-01 RLast= 3.02D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01188 0.10141 0.10708 0.11286 0.11435 Eigenvalues --- 0.11452 0.13974 0.13974 0.14032 0.14032 Eigenvalues --- 0.14598 0.16843 0.17088 0.17193 0.17857 Eigenvalues --- 0.24930 0.24931 0.25321 RFO step: Lambda=-2.41172900D-03 EMin= 1.18826530D-02 Quartic linear search produced a step of 1.42699. Iteration 1 RMS(Cart)= 0.06896815 RMS(Int)= 0.00302726 Iteration 2 RMS(Cart)= 0.00327339 RMS(Int)= 0.00025885 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00025885 ClnCor: largest displacement from symmetrization is 1.83D-12 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.98011 0.00056 0.00463 -0.00223 0.00240 3.98251 R2 4.53005 0.01372 0.18556 -0.01660 0.16897 4.69901 R3 4.53005 0.01372 0.18556 -0.01660 0.16897 4.69901 R4 4.14114 -0.02173 -0.13106 -0.08087 -0.21194 3.92920 R5 3.98011 0.00056 0.00463 -0.00223 0.00240 3.98251 R6 4.53005 0.01372 0.18556 -0.01660 0.16897 4.69901 R7 4.53005 0.01372 0.18556 -0.01660 0.16897 4.69901 R8 4.14114 -0.02173 -0.13106 -0.08087 -0.21194 3.92920 A1 1.91721 0.00035 0.00554 0.00196 0.00696 1.92417 A2 1.91721 0.00035 0.00554 0.00196 0.00696 1.92417 A3 2.12260 -0.00196 -0.02293 0.00226 -0.02084 2.10176 A4 1.57448 0.00646 0.04907 -0.01224 0.03663 1.61111 A5 1.92725 -0.00144 -0.00806 0.00106 -0.00717 1.92008 A6 1.92725 -0.00144 -0.00806 0.00106 -0.00717 1.92008 A7 1.91721 0.00035 0.00554 0.00196 0.00696 1.92417 A8 1.91721 0.00035 0.00554 0.00196 0.00696 1.92417 A9 2.12260 -0.00196 -0.02293 0.00226 -0.02084 2.10176 A10 1.57448 0.00646 0.04907 -0.01224 0.03663 1.61111 A11 1.92725 -0.00144 -0.00806 0.00106 -0.00717 1.92008 A12 1.92725 -0.00144 -0.00806 0.00106 -0.00717 1.92008 A13 1.56705 -0.00647 -0.04911 0.01226 -0.03666 1.53039 A14 1.56705 -0.00647 -0.04911 0.01226 -0.03666 1.53039 D1 1.93022 0.00227 0.02100 -0.00009 0.02123 1.95145 D2 -0.01131 -0.00067 -0.00418 0.00228 -0.00220 -0.01351 D3 -1.96513 -0.00150 -0.01399 0.00590 -0.00811 -1.97324 D4 -1.93022 -0.00227 -0.02100 0.00009 -0.02123 -1.95145 D5 0.01131 0.00067 0.00418 -0.00228 0.00220 0.01351 D6 1.96513 0.00150 0.01399 -0.00590 0.00811 1.97324 D7 -1.93022 -0.00227 -0.02100 0.00009 -0.02123 -1.95145 D8 0.01131 0.00067 0.00418 -0.00228 0.00220 0.01351 D9 1.96513 0.00150 0.01399 -0.00590 0.00811 1.97324 D10 1.93022 0.00227 0.02100 -0.00009 0.02123 1.95145 D11 -0.01131 -0.00067 -0.00418 0.00228 -0.00220 -0.01351 D12 -1.96513 -0.00150 -0.01399 0.00590 -0.00811 -1.97324 Item Value Threshold Converged? Maximum Force 0.021727 0.000450 NO RMS Force 0.007501 0.000300 NO Maximum Displacement 0.179884 0.001800 NO RMS Displacement 0.070463 0.001200 NO Predicted change in Energy=-7.247930D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.722419 0.427216 2 13 0 0.000000 -1.722419 0.427216 3 17 0 0.000000 2.757421 2.263006 4 17 0 0.000000 -2.757421 2.263006 5 35 0 1.793384 0.000000 0.410431 6 35 0 -1.793384 0.000000 0.410431 7 17 0 0.000000 -2.767202 -1.370474 8 17 0 0.000000 2.767202 -1.370474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.444839 0.000000 3 Cl 2.107452 4.841394 0.000000 4 Cl 4.841394 2.107452 5.514841 0.000000 5 Br 2.486611 2.486611 3.775133 3.775133 0.000000 6 Br 2.486611 2.486611 3.775133 3.775133 3.586767 7 Cl 4.836154 2.079245 6.612385 3.633493 3.747699 8 Cl 2.079245 4.836154 3.633493 6.612385 3.747699 6 7 8 6 Br 0.000000 7 Cl 3.747699 0.000000 8 Cl 3.747699 5.534404 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Cl4),SGV'(Br2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.722419 0.000734 2 13 0 0.000000 -1.722419 0.000734 3 17 0 0.000000 2.757421 -1.835056 4 17 0 0.000000 -2.757421 -1.835056 5 35 0 -1.793384 0.000000 0.017520 6 35 0 1.793384 0.000000 0.017520 7 17 0 0.000000 -2.767202 1.798424 8 17 0 0.000000 2.767202 1.798424 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5213326 0.2991900 0.2912788 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 32 symmetry adapted cartesian basis functions of A1 symmetry. There are 11 symmetry adapted cartesian basis functions of A2 symmetry. There are 15 symmetry adapted cartesian basis functions of B1 symmetry. There are 28 symmetry adapted cartesian basis functions of B2 symmetry. There are 31 symmetry adapted basis functions of A1 symmetry. There are 11 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 27 symmetry adapted basis functions of B2 symmetry. 84 basis functions, 176 primitive gaussians, 86 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 329.1324130830 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 595 NPrTT= 2563 LenC2= 595 LenP2D= 2208. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 84 RedAO= T EigKep= 8.46D-03 NBF= 31 11 15 27 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 31 11 15 27 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mof17\labs\comp labs\2\3rdyearlabs\project\BR_Bridge.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (A1) (B2) (B2) (B1) (B1) (A1) (B1) (A1) (B2) (A2) (A2) (B2) (B1) (A1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) ExpMin= 5.57D-02 ExpMax= 1.40D+04 ExpMxC= 2.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=8059664. 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) = -571.432306833 A.U. after 12 cycles NFock= 12 Conv=0.19D-08 -V/T= 2.1098 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 595 NPrTT= 2563 LenC2= 595 LenP2D= 2208. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000000 -0.004072042 0.007521982 2 13 0.000000000 0.004072042 0.007521982 3 17 0.000000000 -0.000455741 0.000391639 4 17 0.000000000 0.000455741 0.000391639 5 35 -0.000979947 0.000000000 0.000412894 6 35 0.000979947 0.000000000 0.000412894 7 17 0.000000000 -0.004488361 -0.008326516 8 17 0.000000000 0.004488361 -0.008326516 ------------------------------------------------------------------- Cartesian Forces: Max 0.008326516 RMS 0.003698309 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009454324 RMS 0.002335878 Search for a local minimum. Step number 3 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -7.87D-03 DEPred=-7.25D-03 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 4.61D-01 DXNew= 8.4853D-01 1.3838D+00 Trust test= 1.09D+00 RLast= 4.61D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01188 0.09515 0.10141 0.10233 0.11277 Eigenvalues --- 0.11287 0.14492 0.14492 0.14517 0.14517 Eigenvalues --- 0.16262 0.16620 0.17088 0.17595 0.17615 Eigenvalues --- 0.24930 0.24931 0.25095 RFO step: Lambda=-3.30343546D-04 EMin= 1.18820776D-02 Quartic linear search produced a step of -0.17671. Iteration 1 RMS(Cart)= 0.01391883 RMS(Int)= 0.00002414 Iteration 2 RMS(Cart)= 0.00003072 RMS(Int)= 0.00001887 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001887 ClnCor: largest displacement from symmetrization is 4.17D-13 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.98251 0.00012 -0.00042 0.00069 0.00027 3.98278 R2 4.69901 -0.00037 -0.02986 0.02000 -0.00986 4.68915 R3 4.69901 -0.00037 -0.02986 0.02000 -0.00986 4.68915 R4 3.92920 0.00945 0.03745 0.01863 0.05609 3.98529 R5 3.98251 0.00012 -0.00042 0.00069 0.00027 3.98278 R6 4.69901 -0.00037 -0.02986 0.02000 -0.00986 4.68915 R7 4.69901 -0.00037 -0.02986 0.02000 -0.00986 4.68915 R8 3.92920 0.00945 0.03745 0.01863 0.05609 3.98529 A1 1.92417 -0.00045 -0.00123 -0.00146 -0.00265 1.92152 A2 1.92417 -0.00045 -0.00123 -0.00146 -0.00265 1.92152 A3 2.10176 0.00084 0.00368 0.00164 0.00534 2.10709 A4 1.61111 -0.00066 -0.00647 0.00189 -0.00458 1.60654 A5 1.92008 0.00017 0.00127 -0.00031 0.00097 1.92105 A6 1.92008 0.00017 0.00127 -0.00031 0.00097 1.92105 A7 1.92417 -0.00045 -0.00123 -0.00146 -0.00265 1.92152 A8 1.92417 -0.00045 -0.00123 -0.00146 -0.00265 1.92152 A9 2.10176 0.00084 0.00368 0.00164 0.00534 2.10709 A10 1.61111 -0.00066 -0.00647 0.00189 -0.00458 1.60654 A11 1.92008 0.00017 0.00127 -0.00031 0.00097 1.92105 A12 1.92008 0.00017 0.00127 -0.00031 0.00097 1.92105 A13 1.53039 0.00066 0.00648 -0.00185 0.00461 1.53500 A14 1.53039 0.00066 0.00648 -0.00185 0.00461 1.53500 D1 1.95145 -0.00057 -0.00375 0.00159 -0.00218 1.94926 D2 -0.01351 0.00029 0.00039 0.00268 0.00309 -0.01042 D3 -1.97324 0.00035 0.00143 0.00230 0.00373 -1.96951 D4 -1.95145 0.00057 0.00375 -0.00159 0.00218 -1.94926 D5 0.01351 -0.00029 -0.00039 -0.00268 -0.00309 0.01042 D6 1.97324 -0.00035 -0.00143 -0.00230 -0.00373 1.96951 D7 -1.95145 0.00057 0.00375 -0.00159 0.00218 -1.94926 D8 0.01351 -0.00029 -0.00039 -0.00268 -0.00309 0.01042 D9 1.97324 -0.00035 -0.00143 -0.00230 -0.00373 1.96951 D10 1.95145 -0.00057 -0.00375 0.00159 -0.00218 1.94926 D11 -0.01351 0.00029 0.00039 0.00268 0.00309 -0.01042 D12 -1.97324 0.00035 0.00143 0.00230 0.00373 -1.96951 Item Value Threshold Converged? Maximum Force 0.009454 0.000450 NO RMS Force 0.002336 0.000300 NO Maximum Displacement 0.042961 0.001800 NO RMS Displacement 0.013916 0.001200 NO Predicted change in Energy=-5.710377D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.722927 0.432347 2 13 0 0.000000 -1.722927 0.432347 3 17 0 0.000000 2.752020 2.271619 4 17 0 0.000000 -2.752020 2.271619 5 35 0 1.785683 0.000000 0.419422 6 35 0 -1.785683 0.000000 0.419422 7 17 0 0.000000 -2.778821 -1.393208 8 17 0 0.000000 2.778821 -1.393208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.445855 0.000000 3 Cl 2.107594 4.838190 0.000000 4 Cl 4.838190 2.107594 5.504041 0.000000 5 Br 2.481393 2.481393 3.767349 3.767349 0.000000 6 Br 2.481393 2.481393 3.767349 3.767349 3.571366 7 Cl 4.857817 2.108924 6.634844 3.664924 3.767776 8 Cl 2.108924 4.857817 3.664924 6.634844 3.767776 6 7 8 6 Br 0.000000 7 Cl 3.767776 0.000000 8 Cl 3.767776 5.557642 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Cl4),SGV'(Br2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.722927 -0.002673 2 13 0 0.000000 -1.722927 -0.002673 3 17 0 0.000000 2.752020 -1.841945 4 17 0 0.000000 -2.752020 -1.841945 5 35 0 -1.785683 0.000000 0.010252 6 35 0 1.785683 0.000000 0.010252 7 17 0 0.000000 -2.778821 1.822881 8 17 0 0.000000 2.778821 1.822881 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5194121 0.2973496 0.2915863 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 32 symmetry adapted cartesian basis functions of A1 symmetry. There are 11 symmetry adapted cartesian basis functions of A2 symmetry. There are 15 symmetry adapted cartesian basis functions of B1 symmetry. There are 28 symmetry adapted cartesian basis functions of B2 symmetry. There are 31 symmetry adapted basis functions of A1 symmetry. There are 11 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 27 symmetry adapted basis functions of B2 symmetry. 84 basis functions, 176 primitive gaussians, 86 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 328.3382397250 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 595 NPrTT= 2563 LenC2= 595 LenP2D= 2208. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 84 RedAO= T EigKep= 8.50D-03 NBF= 31 11 15 27 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 31 11 15 27 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mof17\labs\comp labs\2\3rdyearlabs\project\BR_Bridge.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (B2) (B1) (A2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (A2) (A1) (A1) (B2) (B2) (B1) (B1) (A1) (A1) (B1) (B2) (A2) (A2) (B2) (B1) (A1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) ExpMin= 5.57D-02 ExpMax= 1.40D+04 ExpMxC= 2.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=8059664. 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) = -571.432821756 A.U. after 10 cycles NFock= 10 Conv=0.27D-08 -V/T= 2.1100 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 595 NPrTT= 2563 LenC2= 595 LenP2D= 2208. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000000 0.000909140 -0.000392619 2 13 0.000000000 -0.000909140 -0.000392619 3 17 0.000000000 -0.000213893 -0.000026193 4 17 0.000000000 0.000213893 -0.000026193 5 35 0.000374039 0.000000000 0.000047097 6 35 -0.000374039 0.000000000 0.000047097 7 17 0.000000000 0.000413860 0.000371714 8 17 0.000000000 -0.000413860 0.000371714 ------------------------------------------------------------------- Cartesian Forces: Max 0.000909140 RMS 0.000351034 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000528979 RMS 0.000194866 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 DE= -5.15D-04 DEPred=-5.71D-04 R= 9.02D-01 TightC=F SS= 1.41D+00 RLast= 8.35D-02 DXNew= 1.4270D+00 2.5039D-01 Trust test= 9.02D-01 RLast= 8.35D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01187 0.09861 0.10141 0.10305 0.11274 Eigenvalues --- 0.11301 0.14435 0.14435 0.14438 0.14438 Eigenvalues --- 0.15830 0.16678 0.17088 0.17650 0.18747 Eigenvalues --- 0.24930 0.24957 0.25052 RFO step: Lambda=-5.39598429D-06 EMin= 1.18683254D-02 Quartic linear search produced a step of -0.05558. Iteration 1 RMS(Cart)= 0.00191461 RMS(Int)= 0.00000190 Iteration 2 RMS(Cart)= 0.00000180 RMS(Int)= 0.00000032 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000032 ClnCor: largest displacement from symmetrization is 3.37D-13 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.98278 -0.00013 -0.00001 -0.00046 -0.00047 3.98230 R2 4.68915 0.00023 0.00055 0.00212 0.00267 4.69182 R3 4.68915 0.00023 0.00055 0.00212 0.00267 4.69182 R4 3.98529 -0.00053 -0.00312 -0.00003 -0.00315 3.98214 R5 3.98278 -0.00013 -0.00001 -0.00046 -0.00047 3.98230 R6 4.68915 0.00023 0.00055 0.00212 0.00267 4.69182 R7 4.68915 0.00023 0.00055 0.00212 0.00267 4.69182 R8 3.98529 -0.00053 -0.00312 -0.00003 -0.00315 3.98214 A1 1.92152 -0.00014 0.00015 -0.00086 -0.00071 1.92081 A2 1.92152 -0.00014 0.00015 -0.00086 -0.00071 1.92081 A3 2.10709 0.00033 -0.00030 0.00213 0.00183 2.10893 A4 1.60654 0.00006 0.00025 -0.00014 0.00011 1.60665 A5 1.92105 -0.00010 -0.00005 -0.00045 -0.00051 1.92054 A6 1.92105 -0.00010 -0.00005 -0.00045 -0.00051 1.92054 A7 1.92152 -0.00014 0.00015 -0.00086 -0.00071 1.92081 A8 1.92152 -0.00014 0.00015 -0.00086 -0.00071 1.92081 A9 2.10709 0.00033 -0.00030 0.00213 0.00183 2.10893 A10 1.60654 0.00006 0.00025 -0.00014 0.00011 1.60665 A11 1.92105 -0.00010 -0.00005 -0.00045 -0.00051 1.92054 A12 1.92105 -0.00010 -0.00005 -0.00045 -0.00051 1.92054 A13 1.53500 -0.00006 -0.00026 0.00016 -0.00010 1.53490 A14 1.53500 -0.00006 -0.00026 0.00016 -0.00010 1.53490 D1 1.94926 -0.00011 0.00012 0.00055 0.00067 1.94994 D2 -0.01042 0.00003 -0.00017 0.00170 0.00153 -0.00889 D3 -1.96951 0.00014 -0.00021 0.00234 0.00213 -1.96738 D4 -1.94926 0.00011 -0.00012 -0.00055 -0.00067 -1.94994 D5 0.01042 -0.00003 0.00017 -0.00170 -0.00153 0.00889 D6 1.96951 -0.00014 0.00021 -0.00234 -0.00213 1.96738 D7 -1.94926 0.00011 -0.00012 -0.00055 -0.00067 -1.94994 D8 0.01042 -0.00003 0.00017 -0.00170 -0.00153 0.00889 D9 1.96951 -0.00014 0.00021 -0.00234 -0.00213 1.96738 D10 1.94926 -0.00011 0.00012 0.00055 0.00067 1.94994 D11 -0.01042 0.00003 -0.00017 0.00170 0.00153 -0.00889 D12 -1.96951 0.00014 -0.00021 0.00234 0.00213 -1.96738 Item Value Threshold Converged? Maximum Force 0.000529 0.000450 NO RMS Force 0.000195 0.000300 YES Maximum Displacement 0.006307 0.001800 NO RMS Displacement 0.001914 0.001200 NO Predicted change in Energy=-4.309163D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.723819 0.432065 2 13 0 0.000000 -1.723819 0.432065 3 17 0 0.000000 2.752839 2.271091 4 17 0 0.000000 -2.752839 2.271091 5 35 0 1.786796 0.000000 0.421033 6 35 0 -1.786796 0.000000 0.421033 7 17 0 0.000000 -2.775483 -1.394009 8 17 0 0.000000 2.775483 -1.394009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.447639 0.000000 3 Cl 2.107344 4.839678 0.000000 4 Cl 4.839678 2.107344 5.505678 0.000000 5 Br 2.482804 2.482804 3.767423 3.767423 0.000000 6 Br 2.482804 2.482804 3.767423 3.767423 3.573592 7 Cl 4.855746 2.107259 6.632896 3.665170 3.767005 8 Cl 2.107259 4.855746 3.665170 6.632896 3.767005 6 7 8 6 Br 0.000000 7 Cl 3.767005 0.000000 8 Cl 3.767005 5.550966 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Cl4),SGV'(Br2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.723819 -0.002023 2 13 0 0.000000 -1.723819 -0.002023 3 17 0 0.000000 2.752839 -1.841050 4 17 0 0.000000 -2.752839 -1.841050 5 35 0 -1.786796 0.000000 0.009008 6 35 0 1.786796 0.000000 0.009008 7 17 0 0.000000 -2.775483 1.824051 8 17 0 0.000000 2.775483 1.824051 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5190434 0.2974812 0.2916179 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 32 symmetry adapted cartesian basis functions of A1 symmetry. There are 11 symmetry adapted cartesian basis functions of A2 symmetry. There are 15 symmetry adapted cartesian basis functions of B1 symmetry. There are 28 symmetry adapted cartesian basis functions of B2 symmetry. There are 31 symmetry adapted basis functions of A1 symmetry. There are 11 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 27 symmetry adapted basis functions of B2 symmetry. 84 basis functions, 176 primitive gaussians, 86 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 328.3306462862 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 595 NPrTT= 2563 LenC2= 595 LenP2D= 2208. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 84 RedAO= T EigKep= 8.50D-03 NBF= 31 11 15 27 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 31 11 15 27 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mof17\labs\comp labs\2\3rdyearlabs\project\BR_Bridge.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (B2) (B1) (A2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (A2) (A1) (A1) (B2) (B2) (B1) (B1) (A1) (A1) (B1) (B2) (A2) (A2) (B2) (B1) (A1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=8059664. 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) = -571.432827738 A.U. after 7 cycles NFock= 7 Conv=0.20D-08 -V/T= 2.1100 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 595 NPrTT= 2563 LenC2= 595 LenP2D= 2208. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000000 0.000352200 -0.000020046 2 13 0.000000000 -0.000352200 -0.000020046 3 17 0.000000000 -0.000141169 0.000015049 4 17 0.000000000 0.000141169 0.000015049 5 35 0.000108488 0.000000000 0.000045103 6 35 -0.000108488 0.000000000 0.000045103 7 17 0.000000000 0.000122359 -0.000040106 8 17 0.000000000 -0.000122359 -0.000040106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000352200 RMS 0.000120757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000246089 RMS 0.000091729 Search for a local minimum. Step number 5 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 DE= -5.98D-06 DEPred=-4.31D-06 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 9.38D-03 DXNew= 1.4270D+00 2.8128D-02 Trust test= 1.39D+00 RLast= 9.38D-03 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.01088 0.07103 0.10141 0.10312 0.11274 Eigenvalues --- 0.11300 0.13868 0.14433 0.14433 0.14435 Eigenvalues --- 0.14435 0.16681 0.17088 0.17653 0.20069 Eigenvalues --- 0.24385 0.24930 0.25079 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-9.84036082D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.55149 -0.55149 Iteration 1 RMS(Cart)= 0.00294072 RMS(Int)= 0.00000431 Iteration 2 RMS(Cart)= 0.00000397 RMS(Int)= 0.00000068 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000068 ClnCor: largest displacement from symmetrization is 1.26D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.98230 -0.00006 -0.00026 -0.00019 -0.00045 3.98185 R2 4.69182 0.00007 0.00147 0.00039 0.00186 4.69368 R3 4.69182 0.00007 0.00147 0.00039 0.00186 4.69368 R4 3.98214 -0.00003 -0.00173 0.00089 -0.00084 3.98130 R5 3.98230 -0.00006 -0.00026 -0.00019 -0.00045 3.98185 R6 4.69182 0.00007 0.00147 0.00039 0.00186 4.69368 R7 4.69182 0.00007 0.00147 0.00039 0.00186 4.69368 R8 3.98214 -0.00003 -0.00173 0.00089 -0.00084 3.98130 A1 1.92081 -0.00010 -0.00039 -0.00064 -0.00104 1.91977 A2 1.92081 -0.00010 -0.00039 -0.00064 -0.00104 1.91977 A3 2.10893 0.00025 0.00101 0.00168 0.00269 2.11162 A4 1.60665 0.00002 0.00006 -0.00018 -0.00012 1.60653 A5 1.92054 -0.00006 -0.00028 -0.00037 -0.00065 1.91989 A6 1.92054 -0.00006 -0.00028 -0.00037 -0.00065 1.91989 A7 1.92081 -0.00010 -0.00039 -0.00064 -0.00104 1.91977 A8 1.92081 -0.00010 -0.00039 -0.00064 -0.00104 1.91977 A9 2.10893 0.00025 0.00101 0.00168 0.00269 2.11162 A10 1.60665 0.00002 0.00006 -0.00018 -0.00012 1.60653 A11 1.92054 -0.00006 -0.00028 -0.00037 -0.00065 1.91989 A12 1.92054 -0.00006 -0.00028 -0.00037 -0.00065 1.91989 A13 1.53490 -0.00002 -0.00005 0.00020 0.00014 1.53505 A14 1.53490 -0.00002 -0.00005 0.00020 0.00014 1.53505 D1 1.94994 -0.00009 0.00037 0.00082 0.00119 1.95113 D2 -0.00889 0.00003 0.00085 0.00171 0.00256 -0.00634 D3 -1.96738 0.00011 0.00118 0.00225 0.00343 -1.96395 D4 -1.94994 0.00009 -0.00037 -0.00082 -0.00119 -1.95113 D5 0.00889 -0.00003 -0.00085 -0.00171 -0.00256 0.00634 D6 1.96738 -0.00011 -0.00118 -0.00225 -0.00343 1.96395 D7 -1.94994 0.00009 -0.00037 -0.00082 -0.00119 -1.95113 D8 0.00889 -0.00003 -0.00085 -0.00171 -0.00256 0.00634 D9 1.96738 -0.00011 -0.00118 -0.00225 -0.00343 1.96395 D10 1.94994 -0.00009 0.00037 0.00082 0.00119 1.95113 D11 -0.00889 0.00003 0.00085 0.00171 0.00256 -0.00634 D12 -1.96738 0.00011 0.00118 0.00225 0.00343 -1.96395 Item Value Threshold Converged? Maximum Force 0.000246 0.000450 YES RMS Force 0.000092 0.000300 YES Maximum Displacement 0.008843 0.001800 NO RMS Displacement 0.002941 0.001200 NO Predicted change in Energy=-1.925844D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.724631 0.432033 2 13 0 0.000000 -1.724631 0.432033 3 17 0 0.000000 2.753884 2.270654 4 17 0 0.000000 -2.753884 2.270654 5 35 0 1.787400 0.000000 0.424170 6 35 0 -1.787400 0.000000 0.424170 7 17 0 0.000000 -2.770804 -1.396677 8 17 0 0.000000 2.770804 -1.396677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.449262 0.000000 3 Cl 2.107104 4.841242 0.000000 4 Cl 4.841242 2.107104 5.507768 0.000000 5 Br 2.483790 2.483790 3.766720 3.766720 0.000000 6 Br 2.483790 2.483790 3.766720 3.766720 3.574800 7 Cl 4.853155 2.106813 6.631101 3.667371 3.766648 8 Cl 2.106813 4.853155 3.667371 6.631101 3.766648 6 7 8 6 Br 0.000000 7 Cl 3.766648 0.000000 8 Cl 3.766648 5.541608 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Cl4),SGV'(Br2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.724631 -0.001301 2 13 0 0.000000 -1.724631 -0.001301 3 17 0 0.000000 2.753884 -1.839923 4 17 0 0.000000 -2.753884 -1.839923 5 35 0 -1.787400 0.000000 0.006561 6 35 0 1.787400 0.000000 0.006561 7 17 0 0.000000 -2.770804 1.827409 8 17 0 0.000000 2.770804 1.827409 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5185630 0.2976038 0.2917729 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 32 symmetry adapted cartesian basis functions of A1 symmetry. There are 11 symmetry adapted cartesian basis functions of A2 symmetry. There are 15 symmetry adapted cartesian basis functions of B1 symmetry. There are 28 symmetry adapted cartesian basis functions of B2 symmetry. There are 31 symmetry adapted basis functions of A1 symmetry. There are 11 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 27 symmetry adapted basis functions of B2 symmetry. 84 basis functions, 176 primitive gaussians, 86 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 328.3117099084 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 595 NPrTT= 2563 LenC2= 595 LenP2D= 2208. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 84 RedAO= T EigKep= 8.50D-03 NBF= 31 11 15 27 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 31 11 15 27 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mof17\labs\comp labs\2\3rdyearlabs\project\BR_Bridge.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (B2) (B1) (A2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (A2) (A1) (A1) (B2) (B2) (B1) (B1) (A1) (A1) (B1) (B2) (A2) (A2) (B2) (B1) (A1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=8059664. 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) = -571.432830166 A.U. after 7 cycles NFock= 7 Conv=0.31D-08 -V/T= 2.1100 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 595 NPrTT= 2563 LenC2= 595 LenP2D= 2208. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000000 -0.000009676 0.000055416 2 13 0.000000000 0.000009676 0.000055416 3 17 0.000000000 -0.000039704 0.000027574 4 17 0.000000000 0.000039704 0.000027574 5 35 -0.000044822 0.000000000 0.000022668 6 35 0.000044822 0.000000000 0.000022668 7 17 0.000000000 0.000000890 -0.000105657 8 17 0.000000000 -0.000000890 -0.000105657 ------------------------------------------------------------------- Cartesian Forces: Max 0.000105657 RMS 0.000039988 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000097216 RMS 0.000042816 Search for a local minimum. Step number 6 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 DE= -2.43D-06 DEPred=-1.93D-06 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 1.07D-02 DXNew= 1.4270D+00 3.2183D-02 Trust test= 1.26D+00 RLast= 1.07D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00888 0.07076 0.10142 0.10325 0.11273 Eigenvalues --- 0.11299 0.11382 0.14427 0.14427 0.14428 Eigenvalues --- 0.14428 0.16698 0.17088 0.17660 0.18781 Eigenvalues --- 0.24213 0.24930 0.25250 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-2.07332641D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.83199 -1.26583 0.43385 Iteration 1 RMS(Cart)= 0.00262443 RMS(Int)= 0.00000279 Iteration 2 RMS(Cart)= 0.00000297 RMS(Int)= 0.00000052 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000052 ClnCor: largest displacement from symmetrization is 3.62D-13 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.98185 0.00000 -0.00017 0.00008 -0.00010 3.98175 R2 4.69368 -0.00003 0.00039 -0.00040 -0.00001 4.69367 R3 4.69368 -0.00003 0.00039 -0.00040 -0.00001 4.69367 R4 3.98130 0.00009 0.00066 -0.00017 0.00049 3.98179 R5 3.98185 0.00000 -0.00017 0.00008 -0.00010 3.98175 R6 4.69368 -0.00003 0.00039 -0.00040 -0.00001 4.69367 R7 4.69368 -0.00003 0.00039 -0.00040 -0.00001 4.69367 R8 3.98130 0.00009 0.00066 -0.00017 0.00049 3.98179 A1 1.91977 -0.00004 -0.00055 -0.00003 -0.00058 1.91919 A2 1.91977 -0.00004 -0.00055 -0.00003 -0.00058 1.91919 A3 2.11162 0.00010 0.00144 0.00015 0.00160 2.11322 A4 1.60653 0.00001 -0.00015 0.00008 -0.00007 1.60646 A5 1.91989 -0.00003 -0.00032 -0.00010 -0.00042 1.91947 A6 1.91989 -0.00003 -0.00032 -0.00010 -0.00042 1.91947 A7 1.91977 -0.00004 -0.00055 -0.00003 -0.00058 1.91919 A8 1.91977 -0.00004 -0.00055 -0.00003 -0.00058 1.91919 A9 2.11162 0.00010 0.00144 0.00015 0.00160 2.11322 A10 1.60653 0.00001 -0.00015 0.00008 -0.00007 1.60646 A11 1.91989 -0.00003 -0.00032 -0.00010 -0.00042 1.91947 A12 1.91989 -0.00003 -0.00032 -0.00010 -0.00042 1.91947 A13 1.53505 -0.00001 0.00016 -0.00008 0.00008 1.53513 A14 1.53505 -0.00001 0.00016 -0.00008 0.00008 1.53513 D1 1.95113 -0.00003 0.00070 0.00078 0.00148 1.95261 D2 -0.00634 0.00001 0.00146 0.00079 0.00225 -0.00409 D3 -1.96395 0.00005 0.00193 0.00088 0.00281 -1.96114 D4 -1.95113 0.00003 -0.00070 -0.00078 -0.00148 -1.95261 D5 0.00634 -0.00001 -0.00146 -0.00079 -0.00225 0.00409 D6 1.96395 -0.00005 -0.00193 -0.00088 -0.00281 1.96114 D7 -1.95113 0.00003 -0.00070 -0.00078 -0.00148 -1.95261 D8 0.00634 -0.00001 -0.00146 -0.00079 -0.00225 0.00409 D9 1.96395 -0.00005 -0.00193 -0.00088 -0.00281 1.96114 D10 1.95113 -0.00003 0.00070 0.00078 0.00148 1.95261 D11 -0.00634 0.00001 0.00146 0.00079 0.00225 -0.00409 D12 -1.96395 0.00005 0.00193 0.00088 0.00281 -1.96114 Item Value Threshold Converged? Maximum Force 0.000097 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.007543 0.001800 NO RMS Displacement 0.002625 0.001200 NO Predicted change in Energy=-4.425710D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.724701 0.432179 2 13 0 0.000000 -1.724701 0.432179 3 17 0 0.000000 2.755202 2.270042 4 17 0 0.000000 -2.755202 2.270042 5 35 0 1.787336 0.000000 0.427107 6 35 0 -1.787336 0.000000 0.427107 7 17 0 0.000000 -2.766812 -1.399148 8 17 0 0.000000 2.766812 -1.399148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.449403 0.000000 3 Cl 2.107054 4.842239 0.000000 4 Cl 4.842239 2.107054 5.510404 0.000000 5 Br 2.483785 2.483785 3.765915 3.765915 0.000000 6 Br 2.483785 2.483785 3.765915 3.765915 3.574671 7 Cl 4.850511 2.107072 6.629902 3.669209 3.766301 8 Cl 2.107072 4.850511 3.669209 6.629902 3.766301 6 7 8 6 Br 0.000000 7 Cl 3.766301 0.000000 8 Cl 3.766301 5.533624 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Cl4),SGV'(Br2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.724701 -0.000810 2 13 0 0.000000 -1.724701 -0.000810 3 17 0 0.000000 2.755202 -1.838673 4 17 0 0.000000 -2.755202 -1.838673 5 35 0 -1.787336 0.000000 0.004262 6 35 0 1.787336 0.000000 0.004262 7 17 0 0.000000 -2.766812 1.830517 8 17 0 0.000000 2.766812 1.830517 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5183324 0.2977011 0.2919518 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 32 symmetry adapted cartesian basis functions of A1 symmetry. There are 11 symmetry adapted cartesian basis functions of A2 symmetry. There are 15 symmetry adapted cartesian basis functions of B1 symmetry. There are 28 symmetry adapted cartesian basis functions of B2 symmetry. There are 31 symmetry adapted basis functions of A1 symmetry. There are 11 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 27 symmetry adapted basis functions of B2 symmetry. 84 basis functions, 176 primitive gaussians, 86 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 328.3205078061 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 595 NPrTT= 2563 LenC2= 595 LenP2D= 2208. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 84 RedAO= T EigKep= 8.49D-03 NBF= 31 11 15 27 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 31 11 15 27 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mof17\labs\comp labs\2\3rdyearlabs\project\BR_Bridge.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (B2) (B1) (A2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (A2) (A1) (A1) (B2) (B2) (B1) (B1) (A1) (A1) (B1) (B2) (A2) (A2) (B2) (B1) (A1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=8059664. 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) = -571.432830767 A.U. after 6 cycles NFock= 6 Conv=0.68D-08 -V/T= 2.1100 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 595 NPrTT= 2563 LenC2= 595 LenP2D= 2208. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000000 -0.000049233 -0.000010449 2 13 0.000000000 0.000049233 -0.000010449 3 17 0.000000000 0.000012117 0.000008943 4 17 0.000000000 -0.000012117 0.000008943 5 35 -0.000019467 0.000000000 0.000005344 6 35 0.000019467 0.000000000 0.000005344 7 17 0.000000000 0.000003311 -0.000003838 8 17 0.000000000 -0.000003311 -0.000003838 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049233 RMS 0.000016312 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021046 RMS 0.000011234 Search for a local minimum. Step number 7 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 DE= -6.00D-07 DEPred=-4.43D-07 R= 1.36D+00 Trust test= 1.36D+00 RLast= 8.26D-03 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00613 0.08641 0.10142 0.10334 0.10666 Eigenvalues --- 0.11274 0.11300 0.14423 0.14423 0.14424 Eigenvalues --- 0.14424 0.16773 0.17088 0.17664 0.18444 Eigenvalues --- 0.24100 0.24930 0.25251 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-1.69098717D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.90532 -1.55278 0.97182 -0.32436 Iteration 1 RMS(Cart)= 0.00170798 RMS(Int)= 0.00000093 Iteration 2 RMS(Cart)= 0.00000107 RMS(Int)= 0.00000012 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000012 ClnCor: largest displacement from symmetrization is 9.82D-13 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.98175 0.00001 0.00005 0.00001 0.00007 3.98182 R2 4.69367 -0.00002 -0.00035 0.00005 -0.00030 4.69338 R3 4.69367 -0.00002 -0.00035 0.00005 -0.00030 4.69338 R4 3.98179 0.00000 -0.00003 0.00004 0.00001 3.98180 R5 3.98175 0.00001 0.00005 0.00001 0.00007 3.98182 R6 4.69367 -0.00002 -0.00035 0.00005 -0.00030 4.69338 R7 4.69367 -0.00002 -0.00035 0.00005 -0.00030 4.69338 R8 3.98179 0.00000 -0.00003 0.00004 0.00001 3.98180 A1 1.91919 0.00000 -0.00009 0.00003 -0.00006 1.91913 A2 1.91919 0.00000 -0.00009 0.00003 -0.00006 1.91913 A3 2.11322 0.00000 0.00030 -0.00006 0.00024 2.11345 A4 1.60646 0.00002 0.00005 0.00007 0.00012 1.60658 A5 1.91947 -0.00001 -0.00012 -0.00001 -0.00014 1.91933 A6 1.91947 -0.00001 -0.00012 -0.00001 -0.00014 1.91933 A7 1.91919 0.00000 -0.00009 0.00003 -0.00006 1.91913 A8 1.91919 0.00000 -0.00009 0.00003 -0.00006 1.91913 A9 2.11322 0.00000 0.00030 -0.00006 0.00024 2.11345 A10 1.60646 0.00002 0.00005 0.00007 0.00012 1.60658 A11 1.91947 -0.00001 -0.00012 -0.00001 -0.00014 1.91933 A12 1.91947 -0.00001 -0.00012 -0.00001 -0.00014 1.91933 A13 1.53513 -0.00002 -0.00005 -0.00007 -0.00012 1.53501 A14 1.53513 -0.00002 -0.00005 -0.00007 -0.00012 1.53501 D1 1.95261 0.00001 0.00079 0.00060 0.00139 1.95400 D2 -0.00409 0.00000 0.00088 0.00054 0.00142 -0.00267 D3 -1.96114 0.00001 0.00101 0.00053 0.00154 -1.95960 D4 -1.95261 -0.00001 -0.00079 -0.00060 -0.00139 -1.95400 D5 0.00409 0.00000 -0.00088 -0.00054 -0.00142 0.00267 D6 1.96114 -0.00001 -0.00101 -0.00053 -0.00154 1.95960 D7 -1.95261 -0.00001 -0.00079 -0.00060 -0.00139 -1.95400 D8 0.00409 0.00000 -0.00088 -0.00054 -0.00142 0.00267 D9 1.96114 -0.00001 -0.00101 -0.00053 -0.00154 1.95960 D10 1.95261 0.00001 0.00079 0.00060 0.00139 1.95400 D11 -0.00409 0.00000 0.00088 0.00054 0.00142 -0.00267 D12 -1.96114 0.00001 0.00101 0.00053 0.00154 -1.95960 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.004553 0.001800 NO RMS Displacement 0.001708 0.001200 NO Predicted change in Energy=-4.138433D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.724488 0.432294 2 13 0 0.000000 -1.724488 0.432294 3 17 0 0.000000 2.756779 2.269193 4 17 0 0.000000 -2.756779 2.269193 5 35 0 1.787327 0.000000 0.428982 6 35 0 -1.787327 0.000000 0.428982 7 17 0 0.000000 -2.764403 -1.400289 8 17 0 0.000000 2.764403 -1.400289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.448976 0.000000 3 Cl 2.107089 4.843134 0.000000 4 Cl 4.843134 2.107089 5.513557 0.000000 5 Br 2.483628 2.483628 3.765733 3.765733 0.000000 6 Br 2.483628 2.483628 3.765733 3.765733 3.574654 7 Cl 4.848556 2.107079 6.629370 3.669490 3.765992 8 Cl 2.107079 4.848556 3.669490 6.629370 3.765992 6 7 8 6 Br 0.000000 7 Cl 3.765992 0.000000 8 Cl 3.765992 5.528806 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Cl4),SGV'(Br2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.724488 -0.000519 2 13 0 0.000000 -1.724488 -0.000519 3 17 0 0.000000 2.756779 -1.837418 4 17 0 0.000000 -2.756779 -1.837418 5 35 0 -1.787327 0.000000 0.002793 6 35 0 1.787327 0.000000 0.002793 7 17 0 0.000000 -2.764403 1.832064 8 17 0 0.000000 2.764403 1.832064 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5182968 0.2977524 0.2920140 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 32 symmetry adapted cartesian basis functions of A1 symmetry. There are 11 symmetry adapted cartesian basis functions of A2 symmetry. There are 15 symmetry adapted cartesian basis functions of B1 symmetry. There are 28 symmetry adapted cartesian basis functions of B2 symmetry. There are 31 symmetry adapted basis functions of A1 symmetry. There are 11 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 27 symmetry adapted basis functions of B2 symmetry. 84 basis functions, 176 primitive gaussians, 86 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 328.3366202157 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 595 NPrTT= 2563 LenC2= 595 LenP2D= 2208. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 84 RedAO= T EigKep= 8.49D-03 NBF= 31 11 15 27 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 31 11 15 27 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mof17\labs\comp labs\2\3rdyearlabs\project\BR_Bridge.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (B2) (B1) (A2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (A2) (A1) (A1) (B2) (B2) (B1) (B1) (A1) (A1) (B1) (B2) (A2) (A2) (B2) (B1) (A1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=8059664. 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) = -571.432830885 A.U. after 6 cycles NFock= 6 Conv=0.65D-08 -V/T= 2.1100 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 595 NPrTT= 2563 LenC2= 595 LenP2D= 2208. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000000 -0.000024429 -0.000000558 2 13 0.000000000 0.000024429 -0.000000558 3 17 0.000000000 0.000013096 -0.000003565 4 17 0.000000000 -0.000013096 -0.000003565 5 35 0.000004600 0.000000000 0.000002886 6 35 -0.000004600 0.000000000 0.000002886 7 17 0.000000000 -0.000005672 0.000001238 8 17 0.000000000 0.000005672 0.000001238 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024429 RMS 0.000008389 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017817 RMS 0.000007764 Search for a local minimum. Step number 8 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 DE= -1.18D-07 DEPred=-4.14D-08 R= 2.85D+00 Trust test= 2.85D+00 RLast= 5.10D-03 DXMaxT set to 8.49D-01 ITU= 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00264 0.06690 0.10142 0.10333 0.11274 Eigenvalues --- 0.11300 0.14424 0.14424 0.14425 0.14425 Eigenvalues --- 0.14861 0.16562 0.17088 0.17664 0.18277 Eigenvalues --- 0.23788 0.24930 0.24945 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 4.05681 -5.30486 3.77034 -2.28769 0.76540 Iteration 1 RMS(Cart)= 0.00262331 RMS(Int)= 0.00000230 Iteration 2 RMS(Cart)= 0.00000254 RMS(Int)= 0.00000062 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000062 ClnCor: largest displacement from symmetrization is 4.24D-12 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.98182 0.00000 0.00009 -0.00004 0.00005 3.98187 R2 4.69338 0.00000 -0.00009 0.00000 -0.00009 4.69329 R3 4.69338 0.00000 -0.00009 0.00000 -0.00009 4.69329 R4 3.98180 0.00000 0.00006 -0.00001 0.00005 3.98186 R5 3.98182 0.00000 0.00009 -0.00004 0.00005 3.98187 R6 4.69338 0.00000 -0.00009 0.00000 -0.00009 4.69329 R7 4.69338 0.00000 -0.00009 0.00000 -0.00009 4.69329 R8 3.98180 0.00000 0.00006 -0.00001 0.00005 3.98186 A1 1.91913 0.00001 0.00010 0.00002 0.00012 1.91925 A2 1.91913 0.00001 0.00010 0.00002 0.00012 1.91925 A3 2.11345 -0.00002 -0.00018 -0.00002 -0.00020 2.11325 A4 1.60658 0.00001 0.00026 -0.00006 0.00019 1.60677 A5 1.91933 0.00000 -0.00008 0.00002 -0.00006 1.91927 A6 1.91933 0.00000 -0.00008 0.00002 -0.00006 1.91927 A7 1.91913 0.00001 0.00010 0.00002 0.00012 1.91925 A8 1.91913 0.00001 0.00010 0.00002 0.00012 1.91925 A9 2.11345 -0.00002 -0.00018 -0.00002 -0.00020 2.11325 A10 1.60658 0.00001 0.00026 -0.00006 0.00019 1.60677 A11 1.91933 0.00000 -0.00008 0.00002 -0.00006 1.91927 A12 1.91933 0.00000 -0.00008 0.00002 -0.00006 1.91927 A13 1.53501 -0.00001 -0.00025 0.00006 -0.00019 1.53482 A14 1.53501 -0.00001 -0.00025 0.00006 -0.00019 1.53482 D1 1.95400 0.00001 0.00222 0.00017 0.00239 1.95640 D2 -0.00267 0.00000 0.00200 0.00017 0.00217 -0.00050 D3 -1.95960 0.00000 0.00199 0.00017 0.00217 -1.95743 D4 -1.95400 -0.00001 -0.00222 -0.00017 -0.00239 -1.95640 D5 0.00267 0.00000 -0.00200 -0.00017 -0.00217 0.00050 D6 1.95960 0.00000 -0.00199 -0.00017 -0.00217 1.95743 D7 -1.95400 -0.00001 -0.00222 -0.00017 -0.00239 -1.95640 D8 0.00267 0.00000 -0.00200 -0.00017 -0.00217 0.00050 D9 1.95960 0.00000 -0.00199 -0.00017 -0.00217 1.95743 D10 1.95400 0.00001 0.00222 0.00017 0.00239 1.95640 D11 -0.00267 0.00000 0.00200 0.00017 0.00217 -0.00050 D12 -1.95960 0.00000 0.00199 0.00017 0.00217 -1.95743 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.005896 0.001800 NO RMS Displacement 0.002624 0.001200 NO Predicted change in Energy=-1.035459D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.724286 0.432502 2 13 0 0.000000 -1.724286 0.432502 3 17 0 0.000000 2.759893 2.267563 4 17 0 0.000000 -2.759893 2.267563 5 35 0 1.787458 0.000000 0.431880 6 35 0 -1.787458 0.000000 0.431880 7 17 0 0.000000 -2.761283 -1.401765 8 17 0 0.000000 2.761283 -1.401765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.448571 0.000000 3 Cl 2.107115 4.845132 0.000000 4 Cl 4.845132 2.107115 5.519786 0.000000 5 Br 2.483579 2.483579 3.765867 3.765867 0.000000 6 Br 2.483579 2.483579 3.765867 3.765867 3.574916 7 Cl 4.846118 2.107107 6.629280 3.669329 3.765892 8 Cl 2.107107 4.846118 3.669329 6.629280 3.765892 6 7 8 6 Br 0.000000 7 Cl 3.765892 0.000000 8 Cl 3.765892 5.522565 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Cl4),SGV'(Br2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.724286 -0.000101 2 13 0 0.000000 -1.724286 -0.000101 3 17 0 0.000000 2.759893 -1.835162 4 17 0 0.000000 -2.759893 -1.835162 5 35 0 -1.787458 0.000000 0.000521 6 35 0 1.787458 0.000000 0.000521 7 17 0 0.000000 -2.761283 1.834166 8 17 0 0.000000 2.761283 1.834166 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5182795 0.2977670 0.2920086 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 32 symmetry adapted cartesian basis functions of A1 symmetry. There are 11 symmetry adapted cartesian basis functions of A2 symmetry. There are 15 symmetry adapted cartesian basis functions of B1 symmetry. There are 28 symmetry adapted cartesian basis functions of B2 symmetry. There are 31 symmetry adapted basis functions of A1 symmetry. There are 11 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 27 symmetry adapted basis functions of B2 symmetry. 84 basis functions, 176 primitive gaussians, 86 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 328.3417245479 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 595 NPrTT= 2563 LenC2= 595 LenP2D= 2208. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 84 RedAO= T EigKep= 8.48D-03 NBF= 31 11 15 27 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 31 11 15 27 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mof17\labs\comp labs\2\3rdyearlabs\project\BR_Bridge.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (B2) (B1) (A2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (A2) (A1) (A1) (B2) (B2) (B1) (B1) (A1) (A1) (B1) (B2) (A2) (A2) (B2) (B1) (A1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=8059664. 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) = -571.432830972 A.U. after 6 cycles NFock= 6 Conv=0.44D-08 -V/T= 2.1100 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 595 NPrTT= 2563 LenC2= 595 LenP2D= 2208. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000000 0.000008266 0.000000853 2 13 0.000000000 -0.000008266 0.000000853 3 17 0.000000000 0.000000975 -0.000005911 4 17 0.000000000 -0.000000975 -0.000005911 5 35 -0.000004842 0.000000000 0.000001125 6 35 0.000004842 0.000000000 0.000001125 7 17 0.000000000 -0.000001002 0.000003934 8 17 0.000000000 0.000001002 0.000003934 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008266 RMS 0.000003490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011262 RMS 0.000004912 Search for a local minimum. Step number 9 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 DE= -8.65D-08 DEPred=-1.04D-08 R= 8.35D+00 Trust test= 8.35D+00 RLast= 7.80D-03 DXMaxT set to 8.49D-01 ITU= 0 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00187 0.05786 0.10142 0.10330 0.11275 Eigenvalues --- 0.11290 0.11299 0.14427 0.14427 0.14427 Eigenvalues --- 0.14427 0.16559 0.17088 0.17662 0.18206 Eigenvalues --- 0.24535 0.24930 0.26447 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.76171676D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.19013 -0.29209 0.10598 -0.00150 -0.00252 Iteration 1 RMS(Cart)= 0.00044690 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000003 ClnCor: largest displacement from symmetrization is 5.46D-13 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.98187 0.00000 0.00000 -0.00002 -0.00002 3.98185 R2 4.69329 0.00000 0.00002 0.00000 0.00001 4.69330 R3 4.69329 0.00000 0.00002 0.00000 0.00001 4.69330 R4 3.98186 0.00000 0.00001 -0.00001 -0.00001 3.98185 R5 3.98187 0.00000 0.00000 -0.00002 -0.00002 3.98185 R6 4.69329 0.00000 0.00002 0.00000 0.00001 4.69330 R7 4.69329 0.00000 0.00002 0.00000 0.00001 4.69330 R8 3.98186 0.00000 0.00001 -0.00001 -0.00001 3.98185 A1 1.91925 0.00000 0.00002 0.00001 0.00004 1.91928 A2 1.91925 0.00000 0.00002 0.00001 0.00004 1.91928 A3 2.11325 -0.00001 -0.00005 -0.00001 -0.00006 2.11319 A4 1.60677 -0.00001 0.00002 -0.00005 -0.00003 1.60674 A5 1.91927 0.00000 0.00000 0.00001 0.00001 1.91928 A6 1.91927 0.00000 0.00000 0.00001 0.00001 1.91928 A7 1.91925 0.00000 0.00002 0.00001 0.00004 1.91928 A8 1.91925 0.00000 0.00002 0.00001 0.00004 1.91928 A9 2.11325 -0.00001 -0.00005 -0.00001 -0.00006 2.11319 A10 1.60677 -0.00001 0.00002 -0.00005 -0.00003 1.60674 A11 1.91927 0.00000 0.00000 0.00001 0.00001 1.91928 A12 1.91927 0.00000 0.00000 0.00001 0.00001 1.91928 A13 1.53482 0.00001 -0.00002 0.00005 0.00003 1.53485 A14 1.53482 0.00001 -0.00002 0.00005 0.00003 1.53485 D1 1.95640 0.00000 0.00032 0.00008 0.00041 1.95680 D2 -0.00050 0.00000 0.00028 0.00009 0.00037 -0.00013 D3 -1.95743 0.00000 0.00027 0.00009 0.00037 -1.95707 D4 -1.95640 0.00000 -0.00032 -0.00008 -0.00041 -1.95680 D5 0.00050 0.00000 -0.00028 -0.00009 -0.00037 0.00013 D6 1.95743 0.00000 -0.00027 -0.00009 -0.00037 1.95707 D7 -1.95640 0.00000 -0.00032 -0.00008 -0.00041 -1.95680 D8 0.00050 0.00000 -0.00028 -0.00009 -0.00037 0.00013 D9 1.95743 0.00000 -0.00027 -0.00009 -0.00037 1.95707 D10 1.95640 0.00000 0.00032 0.00008 0.00041 1.95680 D11 -0.00050 0.00000 0.00028 0.00009 0.00037 -0.00013 D12 -1.95743 0.00000 0.00027 0.00009 0.00037 -1.95707 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001143 0.001800 YES RMS Displacement 0.000447 0.001200 YES Predicted change in Energy=-3.300927D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.1071 -DE/DX = 0.0 ! ! R2 R(1,5) 2.4836 -DE/DX = 0.0 ! ! R3 R(1,6) 2.4836 -DE/DX = 0.0 ! ! R4 R(1,8) 2.1071 -DE/DX = 0.0 ! ! R5 R(2,4) 2.1071 -DE/DX = 0.0 ! ! R6 R(2,5) 2.4836 -DE/DX = 0.0 ! ! R7 R(2,6) 2.4836 -DE/DX = 0.0 ! ! R8 R(2,7) 2.1071 -DE/DX = 0.0 ! ! A1 A(3,1,5) 109.9647 -DE/DX = 0.0 ! ! A2 A(3,1,6) 109.9647 -DE/DX = 0.0 ! ! A3 A(3,1,8) 121.0805 -DE/DX = 0.0 ! ! A4 A(5,1,6) 92.0612 -DE/DX = 0.0 ! ! A5 A(5,1,8) 109.9661 -DE/DX = 0.0 ! ! A6 A(6,1,8) 109.9661 -DE/DX = 0.0 ! ! A7 A(4,2,5) 109.9647 -DE/DX = 0.0 ! ! A8 A(4,2,6) 109.9647 -DE/DX = 0.0 ! ! A9 A(4,2,7) 121.0805 -DE/DX = 0.0 ! ! A10 A(5,2,6) 92.0612 -DE/DX = 0.0 ! ! A11 A(5,2,7) 109.9661 -DE/DX = 0.0 ! ! A12 A(6,2,7) 109.9661 -DE/DX = 0.0 ! ! A13 A(1,5,2) 87.9388 -DE/DX = 0.0 ! ! A14 A(1,6,2) 87.9388 -DE/DX = 0.0 ! ! D1 D(3,1,5,2) 112.0934 -DE/DX = 0.0 ! ! D2 D(6,1,5,2) -0.0287 -DE/DX = 0.0 ! ! D3 D(8,1,5,2) -112.1526 -DE/DX = 0.0 ! ! D4 D(3,1,6,2) -112.0934 -DE/DX = 0.0 ! ! D5 D(5,1,6,2) 0.0287 -DE/DX = 0.0 ! ! D6 D(8,1,6,2) 112.1526 -DE/DX = 0.0 ! ! D7 D(4,2,5,1) -112.0934 -DE/DX = 0.0 ! ! D8 D(6,2,5,1) 0.0287 -DE/DX = 0.0 ! ! D9 D(7,2,5,1) 112.1526 -DE/DX = 0.0 ! ! D10 D(4,2,6,1) 112.0934 -DE/DX = 0.0 ! ! D11 D(5,2,6,1) -0.0287 -DE/DX = 0.0 ! ! D12 D(7,2,6,1) -112.1526 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.724286 0.432502 2 13 0 0.000000 -1.724286 0.432502 3 17 0 0.000000 2.759893 2.267563 4 17 0 0.000000 -2.759893 2.267563 5 35 0 1.787458 0.000000 0.431880 6 35 0 -1.787458 0.000000 0.431880 7 17 0 0.000000 -2.761283 -1.401765 8 17 0 0.000000 2.761283 -1.401765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.448571 0.000000 3 Cl 2.107115 4.845132 0.000000 4 Cl 4.845132 2.107115 5.519786 0.000000 5 Br 2.483579 2.483579 3.765867 3.765867 0.000000 6 Br 2.483579 2.483579 3.765867 3.765867 3.574916 7 Cl 4.846118 2.107107 6.629280 3.669329 3.765892 8 Cl 2.107107 4.846118 3.669329 6.629280 3.765892 6 7 8 6 Br 0.000000 7 Cl 3.765892 0.000000 8 Cl 3.765892 5.522565 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Cl4),SGV'(Br2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.724286 -0.000101 2 13 0 0.000000 -1.724286 -0.000101 3 17 0 0.000000 2.759893 -1.835162 4 17 0 0.000000 -2.759893 -1.835162 5 35 0 -1.787458 0.000000 0.000521 6 35 0 1.787458 0.000000 0.000521 7 17 0 0.000000 -2.761283 1.834166 8 17 0 0.000000 2.761283 1.834166 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5182795 0.2977670 0.2920086 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (B2) (B1) (A2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (A2) (A1) (A1) (B2) (B2) (B1) (B1) (A1) (A1) (B1) (B2) (A2) (A2) (B2) (B1) (A1) Virtual (A1) (B2) (B1) (B2) (A1) (A1) (A2) (B2) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (B2) (A1) (B1) (A2) (A1) (A2) (B1) (B2) (A1) (B2) (B2) (B1) (A1) (B1) (A1) (A2) (B2) (A2) (B1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (A1) (B2) (B2) (B1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -56.16741 -56.16740 -4.25842 -4.25842 -2.81205 Alpha occ. eigenvalues -- -2.81205 -2.81151 -2.81150 -2.80993 -2.80993 Alpha occ. eigenvalues -- -0.86079 -0.84228 -0.83336 -0.83274 -0.83076 Alpha occ. eigenvalues -- -0.83063 -0.49734 -0.48960 -0.43885 -0.42905 Alpha occ. eigenvalues -- -0.42057 -0.40782 -0.40653 -0.38837 -0.37750 Alpha occ. eigenvalues -- -0.37538 -0.36304 -0.36207 -0.35984 -0.35343 Alpha occ. eigenvalues -- -0.35219 -0.34685 -0.34348 -0.34017 Alpha virt. eigenvalues -- -0.07821 -0.07195 -0.03379 0.01401 0.01409 Alpha virt. eigenvalues -- 0.02451 0.02624 0.04411 0.09162 0.11481 Alpha virt. eigenvalues -- 0.14306 0.14546 0.16911 0.17982 0.19297 Alpha virt. eigenvalues -- 0.21625 0.33104 0.36664 0.37956 0.43338 Alpha virt. eigenvalues -- 0.44399 0.44641 0.45155 0.47224 0.48046 Alpha virt. eigenvalues -- 0.48243 0.51753 0.52532 0.56398 0.59032 Alpha virt. eigenvalues -- 0.60481 0.64118 0.68811 0.70572 0.71765 Alpha virt. eigenvalues -- 0.72288 0.72808 0.73470 0.76542 0.77242 Alpha virt. eigenvalues -- 0.79415 0.80553 0.80808 0.90267 7.96881 Alpha virt. eigenvalues -- 8.22391 9.28271 9.31363 19.00913 19.75536 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.338646 -0.047285 0.429222 -0.003338 0.211860 0.211860 2 Al -0.047285 11.338646 -0.003338 0.429222 0.211860 0.211860 3 Cl 0.429222 -0.003338 6.775485 0.000006 -0.014870 -0.014870 4 Cl -0.003338 0.429222 0.000006 6.775485 -0.014870 -0.014870 5 Br 0.211860 0.211860 -0.014870 -0.014870 6.794790 -0.046808 6 Br 0.211860 0.211860 -0.014870 -0.014870 -0.046808 6.794790 7 Cl -0.003341 0.429237 0.000000 -0.011174 -0.014868 -0.014868 8 Cl 0.429237 -0.003341 -0.011174 0.000000 -0.014868 -0.014868 7 8 1 Al -0.003341 0.429237 2 Al 0.429237 -0.003341 3 Cl 0.000000 -0.011174 4 Cl -0.011174 0.000000 5 Br -0.014868 -0.014868 6 Br -0.014868 -0.014868 7 Cl 6.775458 0.000006 8 Cl 0.000006 6.775458 Mulliken charges: 1 1 Al 0.433137 2 Al 0.433137 3 Cl -0.160461 4 Cl -0.160461 5 Br -0.112228 6 Br -0.112228 7 Cl -0.160449 8 Cl -0.160449 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.433137 2 Al 0.433137 3 Cl -0.160461 4 Cl -0.160461 5 Br -0.112228 6 Br -0.112228 7 Cl -0.160449 8 Cl -0.160449 Electronic spatial extent (au): = 1781.3477 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0014 Tot= 0.0014 Quadrupole moment (field-independent basis, Debye-Ang): XX= -100.4730 YY= -116.7833 ZZ= -114.9543 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.2639 YY= -6.0464 ZZ= -4.2174 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0478 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0108 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.0009 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -701.8535 YYYY= -2918.2666 ZZZZ= -1126.4409 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -557.1559 XXZZ= -306.8254 YYZZ= -722.7630 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.283417245479D+02 E-N=-1.983468792100D+03 KE= 5.148247304500D+02 Symmetry A1 KE= 2.327761243390D+02 Symmetry A2 KE= 2.449118089748D+01 Symmetry B1 KE= 2.682323116343D+01 Symmetry B2 KE= 2.307341940500D+02 1|1| IMPERIAL COLLEGE-SKCH-135-028|FOpt|RB3LYP|Gen|Al2Br2Cl4|MOF17|02- May-2019|0||# opt b3lyp/gen geom=connectivity gfinput pseudo=read||Tit le Card Required||0,1|Al,0.,1.7242855588,0.4325022472|Al,0.,-1.7242855 588,0.4325022472|Cl,0.,2.7598930123,2.2675634636|Cl,0.,-2.7598930123,2 .2675634636|Br,1.7874579808,0.,0.4318795515|Br,-1.7874579808,0.,0.4318 795515|Cl,0.,-2.7612827033,-1.4017654123|Cl,0.,2.7612827033,-1.4017654 123||Version=EM64W-G09RevD.01|State=1-A1|HF=-571.432831|RMSD=4.436e-00 9|RMSF=3.490e-006|Dipole=0.,0.,-0.0005562|Quadrupole=7.6309362,-4.4953 665,-3.1355697,0.,0.,0.|PG=C02V [SGV(Al2Cl4),SGV'(Br2)]||@ "THE ACADEMIC HIERARCHY" THE PRESIDENT: LEAPS TALL BUILDINGS IN A SINGLE BOUND, IS MORE POWERFUL THAN A LOCOMOTIVE, IS FASTER THAN A SPEEDING BULLET, WALKS ON WATER, GIVES POLICY TO GOD. THE VICE PRESIDENT FOR ACADEMIC AFFAIRS: LEAPS SHORT BUILDINGS IN A SINGLE BOUND, IS MORE POWERFUL THAN A SWITCH ENGINE, IS JUST AS FAST AS A SPEEDING BULLET, WALKS ON WATER IF SEA IS CALM, TALKS WITH GOD. PROFESSOR: LEAPS SHORT BUILDINGS WITH A RUNNING START AND FAVORABLE WINDS, IS ALMOST AS POWERFUL AS A SWITCH ENGINE, CAN FIRE A SPEEDING BULLET, WALKS ON WATER IN AN INDOOR SWIMMING POOL, TALKS WITH GOD IF SPECIAL REQUEST IS APPROVED. ASSOCIATE PROFESSOR: BARELY CLEARS A QUONSET HUT, LOSES TUG OF WAR WITH LOCOMOTIVE, MISFIRES FREQUENTLY, SWIMS WELL, IS OCCASIONALLY ADDRESSED BY GOD. ASSISTANT PROFESSOR: MAKES HIGH MARKS ON WALLS WHEN TRYING TO LEAP TALL BUILDINGS, IS RUN OVER BY LOCOMOTIVES, CAN SOMETIMES HANDLE A GUN WITHOUT INFLICTING SELF INJURY, DOG PADDLES, TALKS TO ANIMALS. GRADUATE STUDENT: RUNS INTO BUILDINGS, RECOGNIZES LOCOMOTIVES TWO OUT OF THREE TIMES, IS NOT ISSUED AMMUNITION, CAN STAY AFLOAT WITH A LIFE JACKET, TALKS TO WALLS. UNDERGRADUATE AND WORK STUDY STUDENT: FALLS OVER DOORSTEP WHEN TRYING TO ENTER BUILDINGS, SAYS, "LOOK AT THE CHOO-CHOO," WETS HIMSELF WITH A WATER PISTOL, PLAYS IN MUD PUDDLES, MUMBLES TO HIMSELF. DEPARTMENT SECRETARY: LIFTS TALL BUILDINGS AND WALKS UNDER THEM, KICKS LOCOMOTIVES OFF THE TRACKS, CATCHES SPEEDING BULLETS IN HER TEETH AND EATS THEM, FREEZES WATER WITH A SINGLE GLANCE, IS GOD. Job cpu time: 0 days 0 hours 2 minutes 10.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 02 17:12:13 2019.