Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6072. 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 18-Nov-2013 ****************************************** %chk=H:\Comp lab - inorganic\Part 2\SB_4_opt.chk Default route: MaxDisk=10GB ----------------------------------------------------- # opt b3lyp/gen geom=connectivity pseudo=read gfinput ----------------------------------------------------- 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; --------------------- Isomer 4 optimization --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al -0.62619 1.5888 0. Al 0.62619 -1.5888 0. Cl -2.84332 1.90808 0. Cl 0. 0. -1.44955 Cl 0. 0. 1.44955 Br 0.87035 3.45225 0. Br -0.87035 -3.45225 0. Cl 2.84332 -1.90808 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.24 estimate D2E/DX2 ! ! R2 R(1,4) 2.24 estimate D2E/DX2 ! ! R3 R(1,5) 2.24 estimate D2E/DX2 ! ! R4 R(1,6) 2.39 estimate D2E/DX2 ! ! R5 R(2,4) 2.24 estimate D2E/DX2 ! ! R6 R(2,5) 2.24 estimate D2E/DX2 ! ! R7 R(2,7) 2.39 estimate D2E/DX2 ! ! R8 R(2,8) 2.24 estimate D2E/DX2 ! ! A1 A(3,1,4) 112.1971 estimate D2E/DX2 ! ! A2 A(3,1,5) 112.1971 estimate D2E/DX2 ! ! A3 A(3,1,6) 120.5734 estimate D2E/DX2 ! ! A4 A(4,1,5) 80.6498 estimate D2E/DX2 ! ! A5 A(4,1,6) 112.2084 estimate D2E/DX2 ! ! A6 A(5,1,6) 112.2084 estimate D2E/DX2 ! ! A7 A(4,2,5) 80.6498 estimate D2E/DX2 ! ! A8 A(4,2,7) 112.2084 estimate D2E/DX2 ! ! A9 A(4,2,8) 112.1971 estimate D2E/DX2 ! ! A10 A(5,2,7) 112.2084 estimate D2E/DX2 ! ! A11 A(5,2,8) 112.1971 estimate D2E/DX2 ! ! A12 A(7,2,8) 120.5734 estimate D2E/DX2 ! ! A13 A(1,4,2) 99.3502 estimate D2E/DX2 ! ! A14 A(1,5,2) 99.3502 estimate D2E/DX2 ! ! D1 D(3,1,4,2) -110.2638 estimate D2E/DX2 ! ! D2 D(5,1,4,2) 0.0 estimate D2E/DX2 ! ! D3 D(6,1,4,2) 110.2757 estimate D2E/DX2 ! ! D4 D(3,1,5,2) 110.2638 estimate D2E/DX2 ! ! D5 D(4,1,5,2) 0.0 estimate D2E/DX2 ! ! D6 D(6,1,5,2) -110.2757 estimate D2E/DX2 ! ! D7 D(5,2,4,1) 0.0 estimate D2E/DX2 ! ! D8 D(7,2,4,1) 110.2757 estimate D2E/DX2 ! ! D9 D(8,2,4,1) -110.2638 estimate D2E/DX2 ! ! D10 D(4,2,5,1) 0.0 estimate D2E/DX2 ! ! D11 D(7,2,5,1) -110.2757 estimate D2E/DX2 ! ! D12 D(8,2,5,1) 110.2638 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 -0.626192 1.588799 0.000000 2 13 0 0.626192 -1.588799 0.000000 3 17 0 -2.843321 1.908079 0.000000 4 17 0 0.000000 0.000000 -1.449552 5 17 0 0.000000 0.000000 1.449552 6 35 0 0.870350 3.452254 0.000000 7 35 0 -0.870350 -3.452254 0.000000 8 17 0 2.843321 -1.908079 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.415494 0.000000 3 Cl 2.240000 4.926020 0.000000 4 Cl 2.240000 2.240000 3.718392 0.000000 5 Cl 2.240000 2.240000 3.718392 2.899104 0.000000 6 Br 2.390000 5.046962 4.021918 3.844056 3.844056 7 Br 5.046962 2.390000 5.711898 3.844056 3.844056 8 Cl 4.926020 2.240000 6.848427 3.718392 3.718392 6 7 8 6 Br 0.000000 7 Br 7.120552 0.000000 8 Cl 5.711898 4.021918 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2H[C2(Cl.Cl),SGH(Al2Br2Cl2)] Deg. of freedom 6 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.707747 0.000000 2 13 0 0.000000 -1.707747 0.000000 3 17 0 1.945629 2.817759 0.000000 4 17 0 0.000000 0.000000 1.449552 5 17 0 0.000000 0.000000 -1.449552 6 35 0 -2.075591 2.892660 0.000000 7 35 0 2.075591 -2.892660 0.000000 8 17 0 -1.945629 -2.817759 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5931639 0.2088357 0.1696994 General basis read from cards: (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 13 No pseudopotential on this center. 2 13 No pseudopotential on this center. 3 17 No pseudopotential on this center. 4 17 No pseudopotential on this center. 5 17 No pseudopotential on this center. 6 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 7 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 8 17 No pseudopotential on this center. ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 6 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 7 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 8 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 45 symmetry adapted cartesian basis functions of AG symmetry. There are 20 symmetry adapted cartesian basis functions of BG symmetry. There are 23 symmetry adapted cartesian basis functions of AU symmetry. There are 42 symmetry adapted cartesian basis functions of BU symmetry. There are 42 symmetry adapted basis functions of AG symmetry. There are 20 symmetry adapted basis functions of BG symmetry. There are 22 symmetry adapted basis functions of AU symmetry. There are 40 symmetry adapted basis functions of BU symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 808.4287454058 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 690 LenP2D= 4148. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 7.81D-03 NBF= 42 20 22 40 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 42 20 22 40 ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (AG) (BU) (BU) (BG) (AG) (AU) (BU) (BG) (BU) (AG) (BU) (AG) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (BU) (BG) (AU) (AG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (BG) (AG) (BU) (BU) (AG) (BU) (BG) (AU) (AG) (BU) (BG) (AU) (AU) (AG) (BG) (BU) Virtual (AG) (BU) (AU) (BU) (BG) (AG) (BU) (AG) (AG) (BU) (BU) (AU) (BG) (BU) (AG) (AG) (AG) (BU) (BG) (AG) (AU) (AG) (BU) (AU) (BG) (BU) (AG) (AU) (BU) (BG) (AG) (AG) (BG) (AU) (BU) (BG) (AU) (BU) (AG) (BG) (BU) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (AU) (BG) (AG) (BU) (AU) (BG) (AG) (BU) (AU) (BG) (AG) (AU) (AG) (BU) (AG) (BU) (AU) (AG) (BU) (BG) (BU) (AG) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=37730252. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.38669201 A.U. after 12 cycles NFock= 12 Conv=0.37D-08 -V/T= 2.0098 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (AG) (BU) (BU) (BG) (AG) (AU) (BU) (BG) (BU) (AG) (BG) (AU) (BU) (AG) (AG) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (BG) (BU) (AG) (BG) (BU) (AU) (AG) (BU) (AU) (AG) (BG) (BU) (AU) (BG) (AG) (BU) Virtual (AG) (BU) (AU) (BU) (BG) (AG) (AG) (BU) (AG) (BU) (BG) (BU) (AU) (BU) (AG) (AG) (AG) (AU) (BG) (BU) (AG) (AG) (AU) (BG) (BU) (BU) (AG) (BG) (BU) (AU) (AG) (AU) (BG) (AG) (AU) (BU) (BU) (BG) (AG) (BG) (BU) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (BG) (AU) (AG) (BU) (AU) (AG) (BG) (BU) (AU) (AG) (BG) (AU) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (BU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -101.59880-101.59878-101.53738-101.53738 -56.18336 Alpha occ. eigenvalues -- -56.18334 -9.53668 -9.53663 -9.46876 -9.46874 Alpha occ. eigenvalues -- -7.29542 -7.29539 -7.29245 -7.29243 -7.29042 Alpha occ. eigenvalues -- -7.29039 -7.22905 -7.22905 -7.22371 -7.22370 Alpha occ. eigenvalues -- -7.22344 -7.22343 -4.26759 -4.26757 -2.82232 Alpha occ. eigenvalues -- -2.82231 -2.82062 -2.82059 -2.81891 -2.81890 Alpha occ. eigenvalues -- -0.93528 -0.89659 -0.82336 -0.82243 -0.77424 Alpha occ. eigenvalues -- -0.77343 -0.54047 -0.51534 -0.48128 -0.44716 Alpha occ. eigenvalues -- -0.42667 -0.40838 -0.40707 -0.39876 -0.38275 Alpha occ. eigenvalues -- -0.36989 -0.34716 -0.34418 -0.34205 -0.34139 Alpha occ. eigenvalues -- -0.32293 -0.31941 -0.31848 -0.31666 Alpha virt. eigenvalues -- -0.10018 -0.06450 -0.05706 -0.00453 0.00767 Alpha virt. eigenvalues -- 0.01320 0.02727 0.02820 0.07865 0.12302 Alpha virt. eigenvalues -- 0.12838 0.13298 0.13721 0.16158 0.17068 Alpha virt. eigenvalues -- 0.17470 0.28763 0.32042 0.32616 0.33963 Alpha virt. eigenvalues -- 0.34535 0.36500 0.36601 0.37822 0.39629 Alpha virt. eigenvalues -- 0.41417 0.43691 0.45460 0.47866 0.48003 Alpha virt. eigenvalues -- 0.49234 0.50469 0.51566 0.51582 0.52275 Alpha virt. eigenvalues -- 0.52553 0.53491 0.54761 0.57089 0.58092 Alpha virt. eigenvalues -- 0.58729 0.59582 0.61764 0.62504 0.64566 Alpha virt. eigenvalues -- 0.64987 0.68958 0.73414 0.80090 0.80265 Alpha virt. eigenvalues -- 0.84347 0.85099 0.85328 0.85556 0.86044 Alpha virt. eigenvalues -- 0.86594 0.86987 0.89225 0.91700 0.92414 Alpha virt. eigenvalues -- 0.95222 0.96173 1.02977 1.07339 1.11852 Alpha virt. eigenvalues -- 1.15614 1.17898 1.18801 19.10861 19.20216 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.265661 -0.040533 0.371600 0.209212 0.209212 0.411265 2 Al -0.040533 11.265661 -0.003788 0.209212 0.209212 -0.002862 3 Cl 0.371600 -0.003788 16.931051 -0.013958 -0.013958 -0.012880 4 Cl 0.209212 0.209212 -0.013958 16.872321 -0.100430 -0.015036 5 Cl 0.209212 0.209212 -0.013958 -0.100430 16.872321 -0.015036 6 Br 0.411265 -0.002862 -0.012880 -0.015036 -0.015036 6.824381 7 Br -0.002862 0.411265 0.000006 -0.015036 -0.015036 -0.000001 8 Cl -0.003788 0.371600 -0.000001 -0.013958 -0.013958 0.000006 7 8 1 Al -0.002862 -0.003788 2 Al 0.411265 0.371600 3 Cl 0.000006 -0.000001 4 Cl -0.015036 -0.013958 5 Cl -0.015036 -0.013958 6 Br -0.000001 0.000006 7 Br 6.824381 -0.012880 8 Cl -0.012880 16.931051 Mulliken charges: 1 1 Al 0.580233 2 Al 0.580233 3 Cl -0.258072 4 Cl -0.132325 5 Cl -0.132325 6 Br -0.189835 7 Br -0.189835 8 Cl -0.258072 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.580233 2 Al 0.580233 3 Cl -0.258072 4 Cl -0.132325 5 Cl -0.132325 6 Br -0.189835 7 Br -0.189835 8 Cl -0.258072 Electronic spatial extent (au): = 2837.8185 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -117.7423 YY= -121.4654 ZZ= -103.1979 XY= -0.5626 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.6071 YY= -7.3302 ZZ= 10.9373 XY= -0.5626 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1518.9681 YYYY= -3534.8947 ZZZZ= -446.8559 XXXY= 126.3774 XXXZ= 0.0000 YYYX= 128.9213 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -866.6161 XXZZ= -334.7622 YYZZ= -621.0092 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 46.1146 N-N= 8.084287454058D+02 E-N=-7.199517919606D+03 KE= 2.329663142638D+03 Symmetry AG KE= 1.006607164458D+03 Symmetry BG KE= 1.578280786245D+02 Symmetry AU KE= 4.366212432676D+02 Symmetry BU KE= 7.286066562878D+02 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 690 LenP2D= 4148. 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 -0.019997315 0.026643296 0.000000000 2 13 0.019997315 -0.026643296 0.000000000 3 17 0.036274107 -0.005344822 0.000000000 4 17 0.000000000 0.000000000 -0.040978672 5 17 0.000000000 0.000000000 0.040978672 6 35 -0.016181049 -0.019427092 0.000000000 7 35 0.016181049 0.019427092 0.000000000 8 17 -0.036274107 0.005344822 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.040978672 RMS 0.019942888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036666857 RMS 0.015656170 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 --- 0.00902 0.08882 0.08882 0.11749 0.11749 Eigenvalues --- 0.11750 0.11750 0.12300 0.16672 0.16962 Eigenvalues --- 0.17088 0.17088 0.17088 0.17088 0.18149 Eigenvalues --- 0.18474 0.19310 0.25000 RFO step: Lambda=-3.96978733D-02 EMin= 9.01551668D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.670 Iteration 1 RMS(Cart)= 0.06569273 RMS(Int)= 0.00090793 Iteration 2 RMS(Cart)= 0.00129171 RMS(Int)= 0.00014014 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00014014 ClnCor: largest displacement from symmetrization is 6.81D-11 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.23299 -0.03667 0.00000 -0.11664 -0.11664 4.11635 R2 4.23299 0.01391 0.00000 0.04425 0.04425 4.27723 R3 4.23299 0.01391 0.00000 0.04425 0.04425 4.27723 R4 4.51645 -0.02528 0.00000 -0.13175 -0.13175 4.38470 R5 4.23299 0.01391 0.00000 0.04425 0.04425 4.27723 R6 4.23299 0.01391 0.00000 0.04425 0.04425 4.27723 R7 4.51645 -0.02528 0.00000 -0.13175 -0.13175 4.38470 R8 4.23299 -0.03667 0.00000 -0.11664 -0.11664 4.11635 A1 1.95821 -0.00536 0.00000 -0.01030 -0.01045 1.94776 A2 1.95821 -0.00536 0.00000 -0.01030 -0.01045 1.94776 A3 2.10440 0.00019 0.00000 -0.00973 -0.01007 2.09433 A4 1.40761 0.02815 0.00000 0.06967 0.06961 1.47721 A5 1.95841 -0.00453 0.00000 -0.00687 -0.00715 1.95126 A6 1.95841 -0.00453 0.00000 -0.00687 -0.00715 1.95126 A7 1.40761 0.02815 0.00000 0.06967 0.06961 1.47721 A8 1.95841 -0.00453 0.00000 -0.00687 -0.00715 1.95126 A9 1.95821 -0.00536 0.00000 -0.01030 -0.01045 1.94776 A10 1.95841 -0.00453 0.00000 -0.00687 -0.00715 1.95126 A11 1.95821 -0.00536 0.00000 -0.01030 -0.01045 1.94776 A12 2.10440 0.00019 0.00000 -0.00973 -0.01007 2.09433 A13 1.73399 -0.02815 0.00000 -0.06967 -0.06961 1.66438 A14 1.73399 -0.02815 0.00000 -0.06967 -0.06961 1.66438 D1 -1.92447 -0.00487 0.00000 -0.01519 -0.01511 -1.93957 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 1.92467 0.00576 0.00000 0.01883 0.01886 1.94353 D4 1.92447 0.00487 0.00000 0.01519 0.01511 1.93957 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -1.92467 -0.00576 0.00000 -0.01883 -0.01886 -1.94353 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 1.92467 0.00576 0.00000 0.01883 0.01886 1.94353 D9 -1.92447 -0.00487 0.00000 -0.01519 -0.01511 -1.93957 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.92467 -0.00576 0.00000 -0.01883 -0.01886 -1.94353 D12 1.92447 0.00487 0.00000 0.01519 0.01511 1.93957 Item Value Threshold Converged? Maximum Force 0.036667 0.000450 NO RMS Force 0.015656 0.000300 NO Maximum Displacement 0.146738 0.001800 NO RMS Displacement 0.066489 0.001200 NO Predicted change in Energy=-1.951686D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.611003 1.558064 0.000000 2 13 0 0.611003 -1.558064 0.000000 3 17 0 -2.765671 1.877909 0.000000 4 17 0 0.000000 0.000000 -1.523861 5 17 0 0.000000 0.000000 1.523861 6 35 0 0.831501 3.375449 0.000000 7 35 0 -0.831501 -3.375449 0.000000 8 17 0 2.765671 -1.877909 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.347171 0.000000 3 Cl 2.178278 4.817451 0.000000 4 Cl 2.263414 2.263414 3.673912 0.000000 5 Cl 2.263414 2.263414 3.673912 3.047723 0.000000 6 Br 2.320281 4.938438 3.896443 3.795682 3.795682 7 Br 4.938438 2.320281 5.598106 3.795682 3.795682 8 Cl 4.817451 2.178278 6.685949 3.673912 3.673912 6 7 8 6 Br 0.000000 7 Br 6.952712 0.000000 8 Cl 5.598106 3.896443 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2H[C2(Cl.Cl),SGH(Al2Br2Cl2)] Deg. of freedom 6 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.673586 0.000000 2 13 0 0.000000 -1.673586 0.000000 3 17 0 1.889168 2.757992 0.000000 4 17 0 0.000000 0.000000 1.523861 5 17 0 0.000000 0.000000 -1.523861 6 35 0 -2.006435 2.838885 0.000000 7 35 0 2.006435 -2.838885 0.000000 8 17 0 -1.889168 -2.757992 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6117687 0.2160743 0.1779381 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 45 symmetry adapted cartesian basis functions of AG symmetry. There are 20 symmetry adapted cartesian basis functions of BG symmetry. There are 23 symmetry adapted cartesian basis functions of AU symmetry. There are 42 symmetry adapted cartesian basis functions of BU symmetry. There are 42 symmetry adapted basis functions of AG symmetry. There are 20 symmetry adapted basis functions of BG symmetry. There are 22 symmetry adapted basis functions of AU symmetry. There are 40 symmetry adapted basis functions of BU symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 814.8035590736 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 694 LenP2D= 4184. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.81D-03 NBF= 42 20 22 40 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 42 20 22 40 Initial guess from the checkpoint file: "H:\Comp lab - inorganic\Part 2\SB_4_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.000000 0.001780 Ang= 0.20 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (AG) (BU) (BU) (BG) (AG) (AU) (BU) (BG) (BU) (AG) (BG) (AU) (BU) (AG) (AG) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (BG) (BU) (AG) (BG) (BU) (AU) (AG) (BU) (AU) (AG) (BG) (BU) (AU) (BG) (AG) (BU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=37730252. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.40726454 A.U. after 11 cycles NFock= 11 Conv=0.71D-08 -V/T= 2.0097 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 694 LenP2D= 4184. 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 -0.015594067 0.013656014 0.000000000 2 13 0.015594067 -0.013656014 0.000000000 3 17 0.023424306 -0.004121990 0.000000000 4 17 0.000000000 0.000000000 -0.021013906 5 17 0.000000000 0.000000000 0.021013906 6 35 -0.007197009 -0.009141111 0.000000000 7 35 0.007197009 0.009141111 0.000000000 8 17 -0.023424306 0.004121990 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.023424306 RMS 0.011446585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023778799 RMS 0.008698935 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= -2.06D-02 DEPred=-1.95D-02 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 3.04D-01 DXNew= 5.0454D-01 9.1151D-01 Trust test= 1.05D+00 RLast= 3.04D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00902 0.08882 0.09907 0.11442 0.12660 Eigenvalues --- 0.12660 0.12679 0.12679 0.13216 0.16478 Eigenvalues --- 0.16854 0.17088 0.17088 0.17543 0.17791 Eigenvalues --- 0.18009 0.19141 0.23935 RFO step: Lambda=-1.51892661D-03 EMin= 9.01551668D-03 Quartic linear search produced a step of 1.12700. Iteration 1 RMS(Cart)= 0.08024155 RMS(Int)= 0.00116632 Iteration 2 RMS(Cart)= 0.00139601 RMS(Int)= 0.00032070 Iteration 3 RMS(Cart)= 0.00000053 RMS(Int)= 0.00032070 ClnCor: largest displacement from symmetrization is 6.35D-09 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.11635 -0.02378 -0.13145 -0.05642 -0.18787 3.92847 R2 4.27723 0.00712 0.04987 -0.00200 0.04787 4.32510 R3 4.27723 0.00712 0.04987 -0.00200 0.04787 4.32510 R4 4.38470 -0.01163 -0.14848 0.04424 -0.10425 4.28045 R5 4.27723 0.00712 0.04987 -0.00200 0.04787 4.32510 R6 4.27723 0.00712 0.04987 -0.00200 0.04787 4.32510 R7 4.38470 -0.01163 -0.14848 0.04424 -0.10425 4.28045 R8 4.11635 -0.02378 -0.13145 -0.05642 -0.18787 3.92847 A1 1.94776 -0.00333 -0.01178 -0.00697 -0.01883 1.92893 A2 1.94776 -0.00333 -0.01178 -0.00697 -0.01883 1.92893 A3 2.09433 0.00096 -0.01135 0.01273 0.00060 2.09493 A4 1.47721 0.01458 0.07845 -0.00202 0.07636 1.55358 A5 1.95126 -0.00261 -0.00806 -0.00107 -0.00975 1.94151 A6 1.95126 -0.00261 -0.00806 -0.00107 -0.00975 1.94151 A7 1.47721 0.01458 0.07845 -0.00202 0.07636 1.55358 A8 1.95126 -0.00261 -0.00806 -0.00107 -0.00975 1.94151 A9 1.94776 -0.00333 -0.01178 -0.00697 -0.01883 1.92893 A10 1.95126 -0.00261 -0.00806 -0.00107 -0.00975 1.94151 A11 1.94776 -0.00333 -0.01178 -0.00697 -0.01883 1.92893 A12 2.09433 0.00096 -0.01135 0.01273 0.00060 2.09493 A13 1.66438 -0.01458 -0.07845 0.00202 -0.07636 1.58802 A14 1.66438 -0.01458 -0.07845 0.00202 -0.07636 1.58802 D1 -1.93957 -0.00190 -0.01703 0.00866 -0.00795 -1.94753 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 1.94353 0.00277 0.02126 -0.00201 0.01927 1.96280 D4 1.93957 0.00190 0.01703 -0.00866 0.00795 1.94753 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -1.94353 -0.00277 -0.02126 0.00201 -0.01927 -1.96280 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 1.94353 0.00277 0.02126 -0.00201 0.01927 1.96280 D9 -1.93957 -0.00190 -0.01703 0.00866 -0.00795 -1.94753 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.94353 -0.00277 -0.02126 0.00201 -0.01927 -1.96280 D12 1.93957 0.00190 0.01703 -0.00866 0.00795 1.94753 Item Value Threshold Converged? Maximum Force 0.023779 0.000450 NO RMS Force 0.008699 0.000300 NO Maximum Displacement 0.213500 0.001800 NO RMS Displacement 0.081183 0.001200 NO Predicted change in Energy=-9.345750D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.594475 1.520156 0.000000 2 13 0 0.594475 -1.520156 0.000000 3 17 0 -2.652691 1.812387 0.000000 4 17 0 0.000000 0.000000 -1.604391 5 17 0 0.000000 0.000000 1.604391 6 35 0 0.803553 3.302366 0.000000 7 35 0 -0.803553 -3.302366 0.000000 8 17 0 2.652691 -1.812387 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.264521 0.000000 3 Cl 2.078859 4.652949 0.000000 4 Cl 2.288743 2.288743 3.591043 0.000000 5 Cl 2.288743 2.288743 3.591043 3.208782 0.000000 6 Br 2.265116 4.827052 3.763729 3.758376 3.758376 7 Br 4.827052 2.265116 5.438751 3.758376 3.758376 8 Cl 4.652949 2.078859 6.425424 3.591043 3.591043 6 7 8 6 Br 0.000000 7 Br 6.797446 0.000000 8 Cl 5.438751 3.763729 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2H[C2(Cl.Cl),SGH(Al2Br2Cl2)] Deg. of freedom 6 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.632261 0.000000 2 13 0 0.000000 -1.632261 0.000000 3 17 0 1.810426 2.654031 0.000000 4 17 0 0.000000 0.000000 1.604391 5 17 0 0.000000 0.000000 -1.604391 6 35 0 -1.951097 2.782901 0.000000 7 35 0 1.951097 -2.782901 0.000000 8 17 0 -1.810426 -2.654031 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6378122 0.2239616 0.1879531 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 45 symmetry adapted cartesian basis functions of AG symmetry. There are 20 symmetry adapted cartesian basis functions of BG symmetry. There are 23 symmetry adapted cartesian basis functions of AU symmetry. There are 42 symmetry adapted cartesian basis functions of BU symmetry. There are 42 symmetry adapted basis functions of AG symmetry. There are 20 symmetry adapted basis functions of BG symmetry. There are 22 symmetry adapted basis functions of AU symmetry. There are 40 symmetry adapted basis functions of BU symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 826.2993145314 Hartrees. Warning! Br atom 6 may be hypervalent but has no d functions. Warning! Br atom 7 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4237. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.72D-03 NBF= 42 20 22 40 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 42 20 22 40 Initial guess from the checkpoint file: "H:\Comp lab - inorganic\Part 2\SB_4_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000961 Ang= 0.11 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (AG) (BU) (BU) (BG) (AG) (AU) (BU) (BG) (BU) (AG) (BG) (AU) (BU) (AG) (AG) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (BG) (BU) (AG) (BU) (BG) (AU) (AG) (BU) (AU) (AG) (BU) (BG) (AU) (BG) (AG) (BU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=37730252. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41583683 A.U. after 11 cycles NFock= 11 Conv=0.62D-08 -V/T= 2.0096 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4237. 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 0.002652212 -0.001140658 0.000000000 2 13 -0.002652212 0.001140658 0.000000000 3 17 -0.005345723 0.000001502 0.000000000 4 17 0.000000000 0.000000000 -0.004396876 5 17 0.000000000 0.000000000 0.004396876 6 35 0.002333626 0.001742801 0.000000000 7 35 -0.002333626 -0.001742801 0.000000000 8 17 0.005345723 -0.000001502 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.005345723 RMS 0.002322495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005291416 RMS 0.001905483 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= -8.57D-03 DEPred=-9.35D-03 R= 9.17D-01 TightC=F SS= 1.41D+00 RLast= 3.58D-01 DXNew= 8.4853D-01 1.0748D+00 Trust test= 9.17D-01 RLast= 3.58D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00902 0.08882 0.10335 0.10641 0.13619 Eigenvalues --- 0.13619 0.13693 0.13693 0.14436 0.16254 Eigenvalues --- 0.16869 0.17062 0.17088 0.17088 0.17814 Eigenvalues --- 0.17876 0.19024 0.22897 RFO step: Lambda=-5.48291193D-04 EMin= 9.01551668D-03 Quartic linear search produced a step of -0.06428. Iteration 1 RMS(Cart)= 0.01160927 RMS(Int)= 0.00003146 Iteration 2 RMS(Cart)= 0.00006506 RMS(Int)= 0.00001224 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001224 ClnCor: largest displacement from symmetrization is 4.71D-09 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.92847 0.00529 0.01208 0.01202 0.02410 3.95257 R2 4.32510 0.00179 -0.00308 0.01441 0.01134 4.33644 R3 4.32510 0.00179 -0.00308 0.01441 0.01134 4.33644 R4 4.28045 0.00281 0.00670 0.01655 0.02325 4.30370 R5 4.32510 0.00179 -0.00308 0.01441 0.01134 4.33644 R6 4.32510 0.00179 -0.00308 0.01441 0.01134 4.33644 R7 4.28045 0.00281 0.00670 0.01655 0.02325 4.30370 R8 3.92847 0.00529 0.01208 0.01202 0.02410 3.95257 A1 1.92893 -0.00093 0.00121 -0.00501 -0.00380 1.92513 A2 1.92893 -0.00093 0.00121 -0.00501 -0.00380 1.92513 A3 2.09493 0.00153 -0.00004 0.00599 0.00597 2.10090 A4 1.55358 0.00255 -0.00491 0.01635 0.01144 1.56502 A5 1.94151 -0.00104 0.00063 -0.00508 -0.00442 1.93709 A6 1.94151 -0.00104 0.00063 -0.00508 -0.00442 1.93709 A7 1.55358 0.00255 -0.00491 0.01635 0.01144 1.56502 A8 1.94151 -0.00104 0.00063 -0.00508 -0.00442 1.93709 A9 1.92893 -0.00093 0.00121 -0.00501 -0.00380 1.92513 A10 1.94151 -0.00104 0.00063 -0.00508 -0.00442 1.93709 A11 1.92893 -0.00093 0.00121 -0.00501 -0.00380 1.92513 A12 2.09493 0.00153 -0.00004 0.00599 0.00597 2.10090 A13 1.58802 -0.00255 0.00491 -0.01635 -0.01144 1.57657 A14 1.58802 -0.00255 0.00491 -0.01635 -0.01144 1.57657 D1 -1.94753 0.00011 0.00051 -0.00043 0.00007 -1.94745 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 1.96280 -0.00022 -0.00124 0.00054 -0.00071 1.96210 D4 1.94753 -0.00011 -0.00051 0.00043 -0.00007 1.94745 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -1.96280 0.00022 0.00124 -0.00054 0.00071 -1.96210 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 1.96280 -0.00022 -0.00124 0.00054 -0.00071 1.96210 D9 -1.94753 0.00011 0.00051 -0.00043 0.00007 -1.94745 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.96280 0.00022 0.00124 -0.00054 0.00071 -1.96210 D12 1.94753 -0.00011 -0.00051 0.00043 -0.00007 1.94745 Item Value Threshold Converged? Maximum Force 0.005291 0.000450 NO RMS Force 0.001905 0.000300 NO Maximum Displacement 0.027136 0.001800 NO RMS Displacement 0.011640 0.001200 NO Predicted change in Energy=-3.224102D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.593188 1.515343 0.000000 2 13 0 0.593188 -1.515343 0.000000 3 17 0 -2.664877 1.803345 0.000000 4 17 0 0.000000 0.000000 -1.617934 5 17 0 0.000000 0.000000 1.617934 6 35 0 0.817912 3.302919 0.000000 7 35 0 -0.817912 -3.302919 0.000000 8 17 0 2.664877 -1.803345 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.254619 0.000000 3 Cl 2.091611 4.650664 0.000000 4 Cl 2.294743 2.294743 3.601573 0.000000 5 Cl 2.294743 2.294743 3.601573 3.235867 0.000000 6 Br 2.277418 4.823500 3.791905 3.767754 3.767754 7 Br 4.823500 2.277418 5.430029 3.767754 3.767754 8 Cl 4.650664 2.091611 6.435408 3.601573 3.601573 6 7 8 6 Br 0.000000 7 Br 6.805368 0.000000 8 Cl 5.430029 3.791905 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2H[C2(Cl.Cl),SGH(Al2Br2Cl2)] Deg. of freedom 6 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.627310 0.000000 2 13 0 0.000000 -1.627310 0.000000 3 17 0 1.824164 2.650669 0.000000 4 17 0 0.000000 0.000000 1.617934 5 17 0 0.000000 0.000000 -1.617934 6 35 0 -1.965619 2.777517 0.000000 7 35 0 1.965619 -2.777517 0.000000 8 17 0 -1.824164 -2.650669 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6292697 0.2238650 0.1875606 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 45 symmetry adapted cartesian basis functions of AG symmetry. There are 20 symmetry adapted cartesian basis functions of BG symmetry. There are 23 symmetry adapted cartesian basis functions of AU symmetry. There are 42 symmetry adapted cartesian basis functions of BU symmetry. There are 42 symmetry adapted basis functions of AG symmetry. There are 20 symmetry adapted basis functions of BG symmetry. There are 22 symmetry adapted basis functions of AU symmetry. There are 40 symmetry adapted basis functions of BU symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 823.6554332670 Hartrees. Warning! Br atom 6 may be hypervalent but has no d functions. Warning! Br atom 7 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4225. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.70D-03 NBF= 42 20 22 40 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 42 20 22 40 Initial guess from the checkpoint file: "H:\Comp lab - inorganic\Part 2\SB_4_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000861 Ang= -0.10 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (AG) (BU) (BU) (BG) (AU) (AG) (BU) (BG) (BU) (AG) (BG) (AU) (BU) (AG) (AG) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (BG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AU) (AG) (BU) (BG) (AU) (BG) (AG) (BU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=37730252. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41620912 A.U. after 10 cycles NFock= 10 Conv=0.60D-08 -V/T= 2.0096 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4225. 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 0.000750130 0.001196351 0.000000000 2 13 -0.000750130 -0.001196351 0.000000000 3 17 -0.000824574 -0.000467081 0.000000000 4 17 0.000000000 0.000000000 -0.001496724 5 17 0.000000000 0.000000000 0.001496724 6 35 0.000050393 -0.000841692 0.000000000 7 35 -0.000050393 0.000841692 0.000000000 8 17 0.000824574 0.000467081 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001496724 RMS 0.000697807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001146504 RMS 0.000634084 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= -3.72D-04 DEPred=-3.22D-04 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 5.91D-02 DXNew= 1.4270D+00 1.7722D-01 Trust test= 1.15D+00 RLast= 5.91D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00902 0.08882 0.10536 0.11282 0.11999 Eigenvalues --- 0.13756 0.13756 0.13827 0.13827 0.16237 Eigenvalues --- 0.16423 0.16974 0.17088 0.17088 0.17856 Eigenvalues --- 0.18411 0.19010 0.19950 RFO step: Lambda=-8.11258898D-05 EMin= 9.01551668D-03 Quartic linear search produced a step of 0.22446. Iteration 1 RMS(Cart)= 0.00977995 RMS(Int)= 0.00002029 Iteration 2 RMS(Cart)= 0.00003009 RMS(Int)= 0.00000730 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000730 ClnCor: largest displacement from symmetrization is 2.42D-09 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95257 0.00075 0.00541 0.00063 0.00604 3.95862 R2 4.33644 0.00049 0.00254 0.00355 0.00610 4.34253 R3 4.33644 0.00049 0.00254 0.00355 0.00610 4.34253 R4 4.30370 -0.00063 0.00522 -0.01016 -0.00494 4.29875 R5 4.33644 0.00049 0.00254 0.00355 0.00610 4.34253 R6 4.33644 0.00049 0.00254 0.00355 0.00610 4.34253 R7 4.30370 -0.00063 0.00522 -0.01016 -0.00494 4.29875 R8 3.95257 0.00075 0.00541 0.00063 0.00604 3.95862 A1 1.92513 -0.00056 -0.00085 -0.00319 -0.00403 1.92110 A2 1.92513 -0.00056 -0.00085 -0.00319 -0.00403 1.92110 A3 2.10090 0.00115 0.00134 0.00728 0.00862 2.10952 A4 1.56502 0.00110 0.00257 0.00530 0.00788 1.57289 A5 1.93709 -0.00061 -0.00099 -0.00359 -0.00457 1.93252 A6 1.93709 -0.00061 -0.00099 -0.00359 -0.00457 1.93252 A7 1.56502 0.00110 0.00257 0.00530 0.00788 1.57289 A8 1.93709 -0.00061 -0.00099 -0.00359 -0.00457 1.93252 A9 1.92513 -0.00056 -0.00085 -0.00319 -0.00403 1.92110 A10 1.93709 -0.00061 -0.00099 -0.00359 -0.00457 1.93252 A11 1.92513 -0.00056 -0.00085 -0.00319 -0.00403 1.92110 A12 2.10090 0.00115 0.00134 0.00728 0.00862 2.10952 A13 1.57657 -0.00110 -0.00257 -0.00530 -0.00788 1.56870 A14 1.57657 -0.00110 -0.00257 -0.00530 -0.00788 1.56870 D1 -1.94745 0.00024 0.00002 0.00178 0.00180 -1.94565 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 1.96210 -0.00030 -0.00016 -0.00224 -0.00241 1.95969 D4 1.94745 -0.00024 -0.00002 -0.00178 -0.00180 1.94565 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -1.96210 0.00030 0.00016 0.00224 0.00241 -1.95969 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 1.96210 -0.00030 -0.00016 -0.00224 -0.00241 1.95969 D9 -1.94745 0.00024 0.00002 0.00178 0.00180 -1.94565 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.96210 0.00030 0.00016 0.00224 0.00241 -1.95969 D12 1.94745 -0.00024 -0.00002 -0.00178 -0.00180 1.94565 Item Value Threshold Converged? Maximum Force 0.001147 0.000450 NO RMS Force 0.000634 0.000300 NO Maximum Displacement 0.023526 0.001800 NO RMS Displacement 0.009799 0.001200 NO Predicted change in Energy=-5.281488D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.591794 1.511481 0.000000 2 13 0 0.591794 -1.511481 0.000000 3 17 0 -2.667787 1.791629 0.000000 4 17 0 0.000000 0.000000 -1.626613 5 17 0 0.000000 0.000000 1.626613 6 35 0 0.825925 3.290470 0.000000 7 35 0 -0.825925 -3.290470 0.000000 8 17 0 2.667787 -1.791629 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.246411 0.000000 3 Cl 2.094809 4.640626 0.000000 4 Cl 2.297970 2.297970 3.601790 0.000000 5 Cl 2.297970 2.297970 3.601790 3.253227 0.000000 6 Br 2.274803 4.807656 3.801650 3.762342 3.762342 7 Br 4.807656 2.274803 5.405570 3.762342 3.762342 8 Cl 4.640626 2.094809 6.427137 3.601790 3.601790 6 7 8 6 Br 0.000000 7 Br 6.785085 0.000000 8 Cl 5.405570 3.801650 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2H[C2(Cl.Cl),SGH(Al2Br2Cl2)] Deg. of freedom 6 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.623206 0.000000 2 13 0 0.000000 -1.623206 0.000000 3 17 0 1.830966 2.640944 0.000000 4 17 0 0.000000 0.000000 1.626613 5 17 0 0.000000 0.000000 -1.626613 6 35 0 -1.968729 2.762870 0.000000 7 35 0 1.968729 -2.762870 0.000000 8 17 0 -1.830966 -2.640944 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6255736 0.2252883 0.1885020 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 45 symmetry adapted cartesian basis functions of AG symmetry. There are 20 symmetry adapted cartesian basis functions of BG symmetry. There are 23 symmetry adapted cartesian basis functions of AU symmetry. There are 42 symmetry adapted cartesian basis functions of BU symmetry. There are 42 symmetry adapted basis functions of AG symmetry. There are 20 symmetry adapted basis functions of BG symmetry. There are 22 symmetry adapted basis functions of AU symmetry. There are 40 symmetry adapted basis functions of BU symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 823.3865994197 Hartrees. Warning! Br atom 6 may be hypervalent but has no d functions. Warning! Br atom 7 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.64D-03 NBF= 42 20 22 40 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 42 20 22 40 Initial guess from the checkpoint file: "H:\Comp lab - inorganic\Part 2\SB_4_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000571 Ang= -0.07 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (AG) (BU) (BU) (BG) (AU) (AG) (BU) (BG) (BU) (AG) (BG) (AU) (BU) (AG) (AG) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (BG) (BU) (AG) (AU) (BU) (BG) (AG) (BU) (AU) (AG) (BU) (BG) (AU) (BG) (AG) (BU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=37730252. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41627238 A.U. after 9 cycles NFock= 9 Conv=0.55D-08 -V/T= 2.0097 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. 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 -0.000414359 0.000470625 0.000000000 2 13 0.000414359 -0.000470625 0.000000000 3 17 0.000258285 -0.000400973 0.000000000 4 17 0.000000000 0.000000000 0.000061622 5 17 0.000000000 0.000000000 -0.000061622 6 35 0.000229883 -0.000201453 0.000000000 7 35 -0.000229883 0.000201453 0.000000000 8 17 -0.000258285 0.000400973 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000470625 RMS 0.000244591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000662913 RMS 0.000246358 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= -6.33D-05 DEPred=-5.28D-05 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 2.92D-02 DXNew= 1.4270D+00 8.7570D-02 Trust test= 1.20D+00 RLast= 2.92D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00902 0.08445 0.08882 0.10510 0.11872 Eigenvalues --- 0.13842 0.13842 0.13909 0.13909 0.16056 Eigenvalues --- 0.16238 0.16934 0.17088 0.17088 0.17844 Eigenvalues --- 0.19002 0.19204 0.21996 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-5.81217979D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.23607 -0.23607 Iteration 1 RMS(Cart)= 0.00495464 RMS(Int)= 0.00000656 Iteration 2 RMS(Cart)= 0.00000678 RMS(Int)= 0.00000174 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000174 ClnCor: largest displacement from symmetrization is 4.96D-09 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95862 -0.00031 0.00143 -0.00253 -0.00110 3.95752 R2 4.34253 -0.00007 0.00144 -0.00027 0.00117 4.34371 R3 4.34253 -0.00007 0.00144 -0.00027 0.00117 4.34371 R4 4.29875 -0.00001 -0.00117 0.00133 0.00016 4.29892 R5 4.34253 -0.00007 0.00144 -0.00027 0.00117 4.34371 R6 4.34253 -0.00007 0.00144 -0.00027 0.00117 4.34371 R7 4.29875 -0.00001 -0.00117 0.00133 0.00016 4.29892 R8 3.95862 -0.00031 0.00143 -0.00253 -0.00110 3.95752 A1 1.92110 -0.00025 -0.00095 -0.00148 -0.00242 1.91867 A2 1.92110 -0.00025 -0.00095 -0.00148 -0.00242 1.91867 A3 2.10952 0.00066 0.00203 0.00389 0.00593 2.11545 A4 1.57289 0.00007 0.00186 0.00004 0.00191 1.57480 A5 1.93252 -0.00022 -0.00108 -0.00109 -0.00217 1.93035 A6 1.93252 -0.00022 -0.00108 -0.00109 -0.00217 1.93035 A7 1.57289 0.00007 0.00186 0.00004 0.00191 1.57480 A8 1.93252 -0.00022 -0.00108 -0.00109 -0.00217 1.93035 A9 1.92110 -0.00025 -0.00095 -0.00148 -0.00242 1.91867 A10 1.93252 -0.00022 -0.00108 -0.00109 -0.00217 1.93035 A11 1.92110 -0.00025 -0.00095 -0.00148 -0.00242 1.91867 A12 2.10952 0.00066 0.00203 0.00389 0.00593 2.11545 A13 1.56870 -0.00007 -0.00186 -0.00004 -0.00191 1.56679 A14 1.56870 -0.00007 -0.00186 -0.00004 -0.00191 1.56679 D1 -1.94565 0.00027 0.00043 0.00178 0.00221 -1.94344 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 1.95969 -0.00024 -0.00057 -0.00134 -0.00191 1.95778 D4 1.94565 -0.00027 -0.00043 -0.00178 -0.00221 1.94344 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -1.95969 0.00024 0.00057 0.00134 0.00191 -1.95778 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 1.95969 -0.00024 -0.00057 -0.00134 -0.00191 1.95778 D9 -1.94565 0.00027 0.00043 0.00178 0.00221 -1.94344 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.95969 0.00024 0.00057 0.00134 0.00191 -1.95778 D12 1.94565 -0.00027 -0.00043 -0.00178 -0.00221 1.94344 Item Value Threshold Converged? Maximum Force 0.000663 0.000450 NO RMS Force 0.000246 0.000300 YES Maximum Displacement 0.014803 0.001800 NO RMS Displacement 0.004956 0.001200 NO Predicted change in Energy=-8.600218D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.591480 1.510410 0.000000 2 13 0 0.591480 -1.510410 0.000000 3 17 0 -2.667786 1.783796 0.000000 4 17 0 0.000000 0.000000 -1.628599 5 17 0 0.000000 0.000000 1.628599 6 35 0 0.831106 3.285619 0.000000 7 35 0 -0.831106 -3.285619 0.000000 8 17 0 2.667786 -1.783796 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.244187 0.000000 3 Cl 2.094227 4.634070 0.000000 4 Cl 2.298591 2.298591 3.598797 0.000000 5 Cl 2.298591 2.298591 3.598797 3.257198 0.000000 6 Br 2.274888 4.802011 3.807587 3.760101 3.760101 7 Br 4.802011 2.274888 5.391879 3.760101 3.760101 8 Cl 4.634070 2.094227 6.418414 3.598797 3.598797 6 7 8 6 Br 0.000000 7 Br 6.778208 0.000000 8 Cl 5.391879 3.807587 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2H[C2(Cl.Cl),SGH(Al2Br2Cl2)] Deg. of freedom 6 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.622094 0.000000 2 13 0 0.000000 -1.622094 0.000000 3 17 0 1.833662 2.633760 0.000000 4 17 0 0.000000 0.000000 1.628599 5 17 0 0.000000 0.000000 -1.628599 6 35 0 -1.971951 2.756345 0.000000 7 35 0 1.971951 -2.756345 0.000000 8 17 0 -1.833662 -2.633760 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6243863 0.2259396 0.1889131 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 45 symmetry adapted cartesian basis functions of AG symmetry. There are 20 symmetry adapted cartesian basis functions of BG symmetry. There are 23 symmetry adapted cartesian basis functions of AU symmetry. There are 42 symmetry adapted cartesian basis functions of BU symmetry. There are 42 symmetry adapted basis functions of AG symmetry. There are 20 symmetry adapted basis functions of BG symmetry. There are 22 symmetry adapted basis functions of AU symmetry. There are 40 symmetry adapted basis functions of BU symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 823.6423546158 Hartrees. Warning! Br atom 6 may be hypervalent but has no d functions. Warning! Br atom 7 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.61D-03 NBF= 42 20 22 40 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 42 20 22 40 Initial guess from the checkpoint file: "H:\Comp lab - inorganic\Part 2\SB_4_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000340 Ang= -0.04 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (AG) (BU) (BU) (BG) (AU) (AG) (BU) (BG) (BU) (AG) (BG) (AU) (BU) (AG) (AG) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (BG) (BU) (AG) (AU) (BU) (BG) (AG) (BU) (AU) (AG) (BU) (BG) (AU) (BG) (AG) (BU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) Keep R1 ints in memory in symmetry-blocked form, NReq=37730252. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.41628387 A.U. after 8 cycles NFock= 8 Conv=0.12D-08 -V/T= 2.0097 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. 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 -0.000158710 0.000254624 0.000000000 2 13 0.000158710 -0.000254624 0.000000000 3 17 0.000107526 -0.000188539 0.000000000 4 17 0.000000000 0.000000000 0.000337875 5 17 0.000000000 0.000000000 -0.000337875 6 35 0.000078416 -0.000133565 0.000000000 7 35 -0.000078416 0.000133565 0.000000000 8 17 -0.000107526 0.000188539 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000337875 RMS 0.000151459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000312160 RMS 0.000141098 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= -1.15D-05 DEPred=-8.60D-06 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 1.30D-02 DXNew= 1.4270D+00 3.9031D-02 Trust test= 1.34D+00 RLast= 1.30D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00902 0.06174 0.08882 0.10517 0.12410 Eigenvalues --- 0.13854 0.13854 0.13923 0.13923 0.16028 Eigenvalues --- 0.16250 0.16940 0.17088 0.17088 0.17841 Eigenvalues --- 0.18212 0.19001 0.21871 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-2.01005748D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.72415 -0.84305 0.11890 Iteration 1 RMS(Cart)= 0.00310956 RMS(Int)= 0.00000415 Iteration 2 RMS(Cart)= 0.00000364 RMS(Int)= 0.00000177 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000177 ClnCor: largest displacement from symmetrization is 1.23D-09 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95752 -0.00013 -0.00152 0.00109 -0.00043 3.95709 R2 4.34371 -0.00015 0.00012 -0.00076 -0.00063 4.34308 R3 4.34371 -0.00015 0.00012 -0.00076 -0.00063 4.34308 R4 4.29892 -0.00005 0.00070 -0.00148 -0.00078 4.29814 R5 4.34371 -0.00015 0.00012 -0.00076 -0.00063 4.34308 R6 4.34371 -0.00015 0.00012 -0.00076 -0.00063 4.34308 R7 4.29892 -0.00005 0.00070 -0.00148 -0.00078 4.29814 R8 3.95752 -0.00013 -0.00152 0.00109 -0.00043 3.95709 A1 1.91867 -0.00008 -0.00128 -0.00018 -0.00145 1.91722 A2 1.91867 -0.00008 -0.00128 -0.00018 -0.00145 1.91722 A3 2.11545 0.00031 0.00327 0.00133 0.00460 2.12005 A4 1.57480 -0.00018 0.00044 -0.00109 -0.00065 1.57415 A5 1.93035 -0.00006 -0.00103 -0.00029 -0.00132 1.92903 A6 1.93035 -0.00006 -0.00103 -0.00029 -0.00132 1.92903 A7 1.57480 -0.00018 0.00044 -0.00109 -0.00065 1.57415 A8 1.93035 -0.00006 -0.00103 -0.00029 -0.00132 1.92903 A9 1.91867 -0.00008 -0.00128 -0.00018 -0.00145 1.91722 A10 1.93035 -0.00006 -0.00103 -0.00029 -0.00132 1.92903 A11 1.91867 -0.00008 -0.00128 -0.00018 -0.00145 1.91722 A12 2.11545 0.00031 0.00327 0.00133 0.00460 2.12005 A13 1.56679 0.00018 -0.00044 0.00109 0.00065 1.56744 A14 1.56679 0.00018 -0.00044 0.00109 0.00065 1.56744 D1 -1.94344 0.00016 0.00139 0.00064 0.00203 -1.94141 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 1.95778 -0.00015 -0.00109 -0.00081 -0.00190 1.95588 D4 1.94344 -0.00016 -0.00139 -0.00064 -0.00203 1.94141 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -1.95778 0.00015 0.00109 0.00081 0.00190 -1.95588 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 1.95778 -0.00015 -0.00109 -0.00081 -0.00190 1.95588 D9 -1.94344 0.00016 0.00139 0.00064 0.00203 -1.94141 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.95778 0.00015 0.00109 0.00081 0.00190 -1.95588 D12 1.94344 -0.00016 -0.00139 -0.00064 -0.00203 1.94141 Item Value Threshold Converged? Maximum Force 0.000312 0.000450 YES RMS Force 0.000141 0.000300 YES Maximum Displacement 0.009082 0.001800 NO RMS Displacement 0.003109 0.001200 NO Predicted change in Energy=-3.185744D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.591636 1.510665 0.000000 2 13 0 0.591636 -1.510665 0.000000 3 17 0 -2.668374 1.778990 0.000000 4 17 0 0.000000 0.000000 -1.627835 5 17 0 0.000000 0.000000 1.627835 6 35 0 0.834553 3.282452 0.000000 7 35 0 -0.834553 -3.282452 0.000000 8 17 0 2.668374 -1.778990 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.244776 0.000000 3 Cl 2.094001 4.631359 0.000000 4 Cl 2.298258 2.298258 3.596508 0.000000 5 Cl 2.298258 2.298258 3.596508 3.255670 0.000000 6 Br 2.274476 4.799269 3.811941 3.757768 3.757768 7 Br 4.799269 2.274476 5.383409 3.757768 3.757768 8 Cl 4.631359 2.094001 6.414054 3.596508 3.596508 6 7 8 6 Br 0.000000 7 Br 6.773765 0.000000 8 Cl 5.383409 3.811941 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2H[C2(Cl.Cl),SGH(Al2Br2Cl2)] Deg. of freedom 6 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.622388 0.000000 2 13 0 0.000000 -1.622388 0.000000 3 17 0 1.835878 2.629558 0.000000 4 17 0 0.000000 0.000000 1.627835 5 17 0 0.000000 0.000000 -1.627835 6 35 0 -1.974094 2.752077 0.000000 7 35 0 1.974094 -2.752077 0.000000 8 17 0 -1.835878 -2.629558 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6237709 0.2263900 0.1891467 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 45 symmetry adapted cartesian basis functions of AG symmetry. There are 20 symmetry adapted cartesian basis functions of BG symmetry. There are 23 symmetry adapted cartesian basis functions of AU symmetry. There are 42 symmetry adapted cartesian basis functions of BU symmetry. There are 42 symmetry adapted basis functions of AG symmetry. There are 20 symmetry adapted basis functions of BG symmetry. There are 22 symmetry adapted basis functions of AU symmetry. There are 40 symmetry adapted basis functions of BU symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 823.9171407407 Hartrees. Warning! Br atom 6 may be hypervalent but has no d functions. Warning! Br atom 7 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.61D-03 NBF= 42 20 22 40 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 42 20 22 40 Initial guess from the checkpoint file: "H:\Comp lab - inorganic\Part 2\SB_4_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000222 Ang= -0.03 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (AG) (BU) (BU) (BG) (AU) (AG) (BU) (BG) (BU) (AG) (BG) (AU) (BU) (AG) (AG) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (BG) (BU) (AG) (AU) (BU) (BG) (AG) (BU) (AU) (AG) (BU) (BG) (AU) (BG) (AG) (BU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) Keep R1 ints in memory in symmetry-blocked form, NReq=37730252. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.41628792 A.U. after 7 cycles NFock= 7 Conv=0.32D-08 -V/T= 2.0097 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. 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 -0.000099326 0.000016676 0.000000000 2 13 0.000099326 -0.000016676 0.000000000 3 17 0.000058405 -0.000029841 0.000000000 4 17 0.000000000 0.000000000 0.000123061 5 17 0.000000000 0.000000000 -0.000123061 6 35 0.000031257 0.000021744 0.000000000 7 35 -0.000031257 -0.000021744 0.000000000 8 17 -0.000058405 0.000029841 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000123061 RMS 0.000050859 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000091018 RMS 0.000041695 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= -4.05D-06 DEPred=-3.19D-06 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 9.67D-03 DXNew= 1.4270D+00 2.8999D-02 Trust test= 1.27D+00 RLast= 9.67D-03 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00902 0.06011 0.08882 0.10545 0.12099 Eigenvalues --- 0.13605 0.13837 0.13837 0.13906 0.13906 Eigenvalues --- 0.16265 0.16967 0.17088 0.17088 0.17278 Eigenvalues --- 0.17842 0.19002 0.19828 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-1.58334931D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.20101 -0.19657 -0.06403 0.05959 Iteration 1 RMS(Cart)= 0.00040644 RMS(Int)= 0.00000090 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000090 ClnCor: largest displacement from symmetrization is 1.38D-09 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95709 -0.00006 -0.00045 0.00008 -0.00037 3.95671 R2 4.34308 -0.00004 -0.00048 0.00009 -0.00040 4.34268 R3 4.34308 -0.00004 -0.00048 0.00009 -0.00040 4.34268 R4 4.29814 0.00004 0.00014 0.00014 0.00028 4.29842 R5 4.34308 -0.00004 -0.00048 0.00009 -0.00040 4.34268 R6 4.34308 -0.00004 -0.00048 0.00009 -0.00040 4.34268 R7 4.29814 0.00004 0.00014 0.00014 0.00028 4.29842 R8 3.95709 -0.00006 -0.00045 0.00008 -0.00037 3.95671 A1 1.91722 0.00000 -0.00006 0.00001 -0.00005 1.91716 A2 1.91722 0.00000 -0.00006 0.00001 -0.00005 1.91716 A3 2.12005 0.00003 0.00044 0.00004 0.00048 2.12053 A4 1.57415 -0.00009 -0.00059 -0.00006 -0.00065 1.57349 A5 1.92903 0.00001 0.00000 -0.00002 -0.00002 1.92900 A6 1.92903 0.00001 0.00000 -0.00002 -0.00002 1.92900 A7 1.57415 -0.00009 -0.00059 -0.00006 -0.00065 1.57349 A8 1.92903 0.00001 0.00000 -0.00002 -0.00002 1.92900 A9 1.91722 0.00000 -0.00006 0.00001 -0.00005 1.91716 A10 1.92903 0.00001 0.00000 -0.00002 -0.00002 1.92900 A11 1.91722 0.00000 -0.00006 0.00001 -0.00005 1.91716 A12 2.12005 0.00003 0.00044 0.00004 0.00048 2.12053 A13 1.56744 0.00009 0.00059 0.00006 0.00065 1.56810 A14 1.56744 0.00009 0.00059 0.00006 0.00065 1.56810 D1 -1.94141 0.00003 0.00031 0.00001 0.00032 -1.94109 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 1.95588 -0.00003 -0.00025 -0.00005 -0.00029 1.95559 D4 1.94141 -0.00003 -0.00031 -0.00001 -0.00032 1.94109 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -1.95588 0.00003 0.00025 0.00005 0.00029 -1.95559 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 1.95588 -0.00003 -0.00025 -0.00005 -0.00029 1.95559 D9 -1.94141 0.00003 0.00031 0.00001 0.00032 -1.94109 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.95588 0.00003 0.00025 0.00005 0.00029 -1.95559 D12 1.94141 -0.00003 -0.00031 -0.00001 -0.00032 1.94109 Item Value Threshold Converged? Maximum Force 0.000091 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.001284 0.001800 YES RMS Displacement 0.000406 0.001200 YES Predicted change in Energy=-2.151388D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.094 -DE/DX = -0.0001 ! ! R2 R(1,4) 2.2983 -DE/DX = 0.0 ! ! R3 R(1,5) 2.2983 -DE/DX = 0.0 ! ! R4 R(1,6) 2.2745 -DE/DX = 0.0 ! ! R5 R(2,4) 2.2983 -DE/DX = 0.0 ! ! R6 R(2,5) 2.2983 -DE/DX = 0.0 ! ! R7 R(2,7) 2.2745 -DE/DX = 0.0 ! ! R8 R(2,8) 2.094 -DE/DX = -0.0001 ! ! A1 A(3,1,4) 109.8484 -DE/DX = 0.0 ! ! A2 A(3,1,5) 109.8484 -DE/DX = 0.0 ! ! A3 A(3,1,6) 121.47 -DE/DX = 0.0 ! ! A4 A(4,1,5) 90.192 -DE/DX = -0.0001 ! ! A5 A(4,1,6) 110.5251 -DE/DX = 0.0 ! ! A6 A(5,1,6) 110.5251 -DE/DX = 0.0 ! ! A7 A(4,2,5) 90.192 -DE/DX = -0.0001 ! ! A8 A(4,2,7) 110.5251 -DE/DX = 0.0 ! ! A9 A(4,2,8) 109.8484 -DE/DX = 0.0 ! ! A10 A(5,2,7) 110.5251 -DE/DX = 0.0 ! ! A11 A(5,2,8) 109.8484 -DE/DX = 0.0 ! ! A12 A(7,2,8) 121.47 -DE/DX = 0.0 ! ! A13 A(1,4,2) 89.808 -DE/DX = 0.0001 ! ! A14 A(1,5,2) 89.808 -DE/DX = 0.0001 ! ! D1 D(3,1,4,2) -111.2347 -DE/DX = 0.0 ! ! D2 D(5,1,4,2) 0.0 -DE/DX = 0.0 ! ! D3 D(6,1,4,2) 112.0639 -DE/DX = 0.0 ! ! D4 D(3,1,5,2) 111.2347 -DE/DX = 0.0 ! ! D5 D(4,1,5,2) 0.0 -DE/DX = 0.0 ! ! D6 D(6,1,5,2) -112.0639 -DE/DX = 0.0 ! ! D7 D(5,2,4,1) 0.0 -DE/DX = 0.0 ! ! D8 D(7,2,4,1) 112.0639 -DE/DX = 0.0 ! ! D9 D(8,2,4,1) -111.2347 -DE/DX = 0.0 ! ! D10 D(4,2,5,1) 0.0 -DE/DX = 0.0 ! ! D11 D(7,2,5,1) -112.0639 -DE/DX = 0.0 ! ! D12 D(8,2,5,1) 111.2347 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.591636 1.510665 0.000000 2 13 0 0.591636 -1.510665 0.000000 3 17 0 -2.668374 1.778990 0.000000 4 17 0 0.000000 0.000000 -1.627835 5 17 0 0.000000 0.000000 1.627835 6 35 0 0.834553 3.282452 0.000000 7 35 0 -0.834553 -3.282452 0.000000 8 17 0 2.668374 -1.778990 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.244776 0.000000 3 Cl 2.094001 4.631359 0.000000 4 Cl 2.298258 2.298258 3.596508 0.000000 5 Cl 2.298258 2.298258 3.596508 3.255670 0.000000 6 Br 2.274476 4.799269 3.811941 3.757768 3.757768 7 Br 4.799269 2.274476 5.383409 3.757768 3.757768 8 Cl 4.631359 2.094001 6.414054 3.596508 3.596508 6 7 8 6 Br 0.000000 7 Br 6.773765 0.000000 8 Cl 5.383409 3.811941 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2H[C2(Cl.Cl),SGH(Al2Br2Cl2)] Deg. of freedom 6 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.622388 0.000000 2 13 0 0.000000 -1.622388 0.000000 3 17 0 1.835878 2.629558 0.000000 4 17 0 0.000000 0.000000 1.627835 5 17 0 0.000000 0.000000 -1.627835 6 35 0 -1.974094 2.752077 0.000000 7 35 0 1.974094 -2.752077 0.000000 8 17 0 -1.835878 -2.629558 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6237709 0.2263900 0.1891467 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (AG) (BU) (BU) (BG) (AU) (AG) (BU) (BG) (BU) (AG) (BG) (AU) (BU) (AG) (AG) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (BG) (BU) (AG) (AU) (BU) (BG) (AG) (BU) (AU) (AG) (BU) (BG) (AU) (BG) (AG) (BU) Virtual (AG) (BU) (AU) (BU) (AG) (BG) (BU) (AG) (AG) (BG) (BU) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (BG) (AG) (AU) (AG) (BU) (BG) (AU) (AG) (BU) (BG) (AU) (BU) (AG) (AG) (AU) (BG) (BU) (BU) (AU) (BG) (BG) (AG) (AU) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (AU) (BG) (AU) (AG) (AG) (BU) (AU) (BG) (BU) (AG) (BG) (AU) (AG) (BU) (BU) (AG) (AU) (BG) (AG) (BU) (BU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -101.59187-101.59185-101.53721-101.53720 -56.16349 Alpha occ. eigenvalues -- -56.16348 -9.52760 -9.52754 -9.47097 -9.47095 Alpha occ. eigenvalues -- -7.28557 -7.28555 -7.28469 -7.28468 -7.28126 Alpha occ. eigenvalues -- -7.28123 -7.23059 -7.23058 -7.22592 -7.22592 Alpha occ. eigenvalues -- -7.22571 -7.22570 -4.25133 -4.25132 -2.80532 Alpha occ. eigenvalues -- -2.80532 -2.80453 -2.80450 -2.80282 -2.80281 Alpha occ. eigenvalues -- -0.91066 -0.88780 -0.83724 -0.83551 -0.78034 Alpha occ. eigenvalues -- -0.77933 -0.51120 -0.50850 -0.46393 -0.43350 Alpha occ. eigenvalues -- -0.42996 -0.41245 -0.40891 -0.40144 -0.38860 Alpha occ. eigenvalues -- -0.37180 -0.35661 -0.35270 -0.34931 -0.34822 Alpha occ. eigenvalues -- -0.32585 -0.32055 -0.32037 -0.31847 Alpha virt. eigenvalues -- -0.06386 -0.04774 -0.03204 0.01414 0.01965 Alpha virt. eigenvalues -- 0.02806 0.03030 0.05053 0.08432 0.11540 Alpha virt. eigenvalues -- 0.13247 0.14620 0.15181 0.16955 0.18323 Alpha virt. eigenvalues -- 0.19620 0.27901 0.32946 0.33014 0.33248 Alpha virt. eigenvalues -- 0.33676 0.35192 0.37256 0.37423 0.37829 Alpha virt. eigenvalues -- 0.41229 0.43382 0.44137 0.47426 0.47876 Alpha virt. eigenvalues -- 0.49369 0.52521 0.53267 0.53313 0.53581 Alpha virt. eigenvalues -- 0.54339 0.55204 0.55379 0.58854 0.61794 Alpha virt. eigenvalues -- 0.61946 0.63470 0.63954 0.64576 0.64683 Alpha virt. eigenvalues -- 0.67031 0.68877 0.74319 0.79827 0.80540 Alpha virt. eigenvalues -- 0.81845 0.84455 0.84685 0.84805 0.85500 Alpha virt. eigenvalues -- 0.85654 0.86735 0.89807 0.95093 0.95462 Alpha virt. eigenvalues -- 0.96886 0.97983 1.05150 1.06567 1.09192 Alpha virt. eigenvalues -- 1.14452 1.25513 1.25834 19.29785 19.41017 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.291257 -0.044197 0.419832 0.199130 0.199130 0.448417 2 Al -0.044197 11.291257 -0.004648 0.199130 0.199130 -0.001693 3 Cl 0.419832 -0.004648 16.823244 -0.018503 -0.018503 -0.017347 4 Cl 0.199130 0.199130 -0.018503 16.883678 -0.049930 -0.017997 5 Cl 0.199130 0.199130 -0.018503 -0.049930 16.883678 -0.017997 6 Br 0.448417 -0.001693 -0.017347 -0.017997 -0.017997 6.756302 7 Br -0.001693 0.448417 0.000002 -0.017997 -0.017997 -0.000003 8 Cl -0.004648 0.419832 -0.000003 -0.018503 -0.018503 0.000002 7 8 1 Al -0.001693 -0.004648 2 Al 0.448417 0.419832 3 Cl 0.000002 -0.000003 4 Cl -0.017997 -0.018503 5 Cl -0.017997 -0.018503 6 Br -0.000003 0.000002 7 Br 6.756302 -0.017347 8 Cl -0.017347 16.823244 Mulliken charges: 1 1 Al 0.492771 2 Al 0.492771 3 Cl -0.184077 4 Cl -0.159009 5 Cl -0.159009 6 Br -0.149686 7 Br -0.149686 8 Cl -0.184077 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.492771 2 Al 0.492771 3 Cl -0.184077 4 Cl -0.159009 5 Cl -0.159009 6 Br -0.149686 7 Br -0.149686 8 Cl -0.184077 Electronic spatial extent (au): = 2637.0381 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -114.6713 YY= -116.8773 ZZ= -102.9034 XY= 0.5764 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1873 YY= -5.3933 ZZ= 8.5806 XY= 0.5764 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1362.2978 YYYY= -3095.5081 ZZZZ= -521.5996 XXXY= 130.5810 XXXZ= 0.0000 YYYX= 137.4227 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -757.4932 XXZZ= -322.3131 YYZZ= -572.4751 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 45.6676 N-N= 8.239171407407D+02 E-N=-7.231260677242D+03 KE= 2.329923643601D+03 Symmetry AG KE= 1.006872075435D+03 Symmetry BG KE= 1.577372367499D+02 Symmetry AU KE= 4.362797308231D+02 Symmetry BU KE= 7.290346005928D+02 1|1| IMPERIAL COLLEGE-CHWS-LAP82|FOpt|RB3LYP|Gen|Al2Br2Cl4|SB4510|18-N ov-2013|0||# opt b3lyp/gen geom=connectivity pseudo=read gfinput||Isom er 4 optimization||0,1|Al,-0.591635512,1.510665247,0.|Al,0.591635512,- 1.510665247,0.|Cl,-2.6683738351,1.7789896386,0.|Cl,0.,0.,-1.6278348294 |Cl,0.,0.,1.6278348294|Br,0.8345526708,3.2824524566,0.|Br,-0.834552670 8,-3.2824524566,0.|Cl,2.6683738351,-1.7789896386,0.||Version=EM64W-G09 RevD.01|State=1-AG|HF=-2352.4162879|RMSD=3.187e-009|RMSF=5.086e-005|Di pole=0.,0.,0.|Quadrupole=-2.2967332,-4.082707,6.3794402,0.2423498,0.,0 .|PG=C02H [C2(Cl1.Cl1),SGH(Al2Br2Cl2)]||@ IF YOU WANT TO LEARN FROM THE THEORETICAL PHYSICISTS ABOUT THE METHODS WHICH THEY USE, I ADVISE YOU TO FOLLOW THIS PRINCIPLE VERY STRICTLY: DON'T LISTEN TO THEIR WORDS; PAY ATTENTION, INSTEAD, TO THEIR ACTIONS. -- A.EINSTEIN, 1934 Job cpu time: 0 days 0 hours 9 minutes 26.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 18 15:37:39 2013.