Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4180. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 17-Oct-2014 ****************************************** %chk=H:\3rd year labs inorganic\project\al2cl4br2_transbr_c2h.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; --------------------- al2cl4br2_transbr_c2h --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al -0.97064 0.49833 0. Al 0.97064 -0.49833 0. Br -3.08972 -0.60693 0. Cl 1.28497 -2.71672 0. Cl 0. 0. 1.09122 Cl 0. 0. -1.09122 Br 3.08972 0.60693 0. Cl -1.28497 2.71672 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.39 estimate D2E/DX2 ! ! R2 R(1,5) 1.5431 estimate D2E/DX2 ! ! R3 R(1,6) 1.5431 estimate D2E/DX2 ! ! R4 R(1,8) 2.2406 estimate D2E/DX2 ! ! R5 R(2,4) 2.2406 estimate D2E/DX2 ! ! R6 R(2,5) 1.5431 estimate D2E/DX2 ! ! R7 R(2,6) 1.5431 estimate D2E/DX2 ! ! R8 R(2,7) 2.39 estimate D2E/DX2 ! ! A1 A(3,1,5) 114.1024 estimate D2E/DX2 ! ! A2 A(3,1,6) 114.1024 estimate D2E/DX2 ! ! A3 A(3,1,8) 109.4806 estimate D2E/DX2 ! ! A4 A(5,1,6) 90.0069 estimate D2E/DX2 ! ! A5 A(5,1,8) 114.0783 estimate D2E/DX2 ! ! A6 A(6,1,8) 114.0783 estimate D2E/DX2 ! ! A7 A(4,2,5) 114.0783 estimate D2E/DX2 ! ! A8 A(4,2,6) 114.0783 estimate D2E/DX2 ! ! A9 A(4,2,7) 109.4806 estimate D2E/DX2 ! ! A10 A(5,2,6) 90.0069 estimate D2E/DX2 ! ! A11 A(5,2,7) 114.1024 estimate D2E/DX2 ! ! A12 A(6,2,7) 114.1024 estimate D2E/DX2 ! ! A13 A(1,5,2) 89.9931 estimate D2E/DX2 ! ! A14 A(1,6,2) 89.9931 estimate D2E/DX2 ! ! D1 D(3,1,5,2) 116.5786 estimate D2E/DX2 ! ! D2 D(6,1,5,2) 0.0 estimate D2E/DX2 ! ! D3 D(8,1,5,2) -116.5463 estimate D2E/DX2 ! ! D4 D(3,1,6,2) -116.5786 estimate D2E/DX2 ! ! D5 D(5,1,6,2) 0.0 estimate D2E/DX2 ! ! D6 D(8,1,6,2) 116.5463 estimate D2E/DX2 ! ! D7 D(4,2,5,1) -116.5463 estimate D2E/DX2 ! ! D8 D(6,2,5,1) 0.0 estimate D2E/DX2 ! ! D9 D(7,2,5,1) 116.5786 estimate D2E/DX2 ! ! D10 D(4,2,6,1) 116.5463 estimate D2E/DX2 ! ! D11 D(5,2,6,1) 0.0 estimate D2E/DX2 ! ! D12 D(7,2,6,1) -116.5786 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 -0.970639 0.498327 0.000000 2 13 0 0.970639 -0.498327 0.000000 3 35 0 -3.089721 -0.606928 0.000000 4 17 0 1.284968 -2.716724 0.000000 5 17 0 0.000000 0.000000 1.091217 6 17 0 0.000000 0.000000 -1.091217 7 35 0 3.089721 0.606928 0.000000 8 17 0 -1.284968 2.716724 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.182172 0.000000 3 Br 2.390000 4.061812 0.000000 4 Cl 3.927379 2.240555 4.856865 0.000000 5 Cl 1.543121 1.543121 3.332491 3.197262 0.000000 6 Cl 1.543121 1.543121 3.332491 3.197262 2.182434 7 Br 4.061812 2.390000 6.297536 3.782036 3.332491 8 Cl 2.240555 3.927379 3.782036 6.010567 3.197262 6 7 8 6 Cl 0.000000 7 Br 3.332491 0.000000 8 Cl 3.197262 4.856865 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 1.091086 0.000000 2 13 0 0.000000 -1.091086 0.000000 3 35 0 -1.951082 2.471441 0.000000 4 17 0 -1.829941 -2.383914 0.000000 5 17 0 0.000000 0.000000 1.091217 6 17 0 0.000000 0.000000 -1.091217 7 35 0 1.951082 -2.471441 0.000000 8 17 0 1.829941 2.383914 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7538563 0.2876416 0.2235390 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 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 4 17 No pseudopotential on this center. 5 17 No pseudopotential on this center. 6 17 No pseudopotential on this center. 7 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 8 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 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 **** 4 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 7 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 8 0 S 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 997.8672576263 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= 708 LenP2D= 4510. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 1.04D-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) (BU) (AG) (AG) (AU) (AG) (BU) (BU) (BG) (AG) (AU) (BU) (BG) (AG) (BU) (BU) (AG) (BG) (AU) (AG) (BU) (AG) (AU) (BU) (BG) (BU) (AG) (AG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BG) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (BU) (BG) (AU) (BG) (BU) (AG) Virtual (AG) (AG) (BU) (AU) (AG) (BG) (AG) (BU) (BU) (BU) (AU) (BU) (AG) (AG) (AU) (BU) (AU) (AG) (BU) (BG) (BG) (BG) (AG) (BU) (AG) (AG) (BU) (BU) (BG) (AU) (AU) (AG) (BU) (BG) (BG) (BU) (AG) (AU) (AG) (AG) (BU) (BU) (AG) (AU) (BU) (BG) (AU) (AG) (BU) (BG) (AG) (BU) (AU) (BG) (BU) (BG) (AG) (AU) (AG) (AU) (BU) (AG) (BU) (AG) (AU) (BG) (AG) (BU) (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) = -2351.17177380 A.U. after 14 cycles NFock= 14 Conv=0.54D-08 -V/T= 2.0057 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AG) (BU) (BU) (AG) (AG) (AU) (AG) (BU) (BU) (BG) (AG) (AU) (BU) (BG) (AG) (BU) (BG) (AU) (BU) (AG) (AG) (BU) (AG) (AU) (BG) (BU) (BU) (AG) (AG) (AU) (BU) (AG) (BU) (AG) (AG) (BU) (BU) (BG) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (BG) (BU) (AU) (BG) (BU) (AG) Virtual (AG) (AG) (AU) (AG) (BU) (BU) (BG) (AG) (BU) (BU) (AU) (BU) (AG) (AU) (AG) (BU) (AU) (BG) (AG) (BG) (BU) (BG) (AG) (AG) (BU) (BU) (BG) (AG) (BU) (AU) (AU) (BG) (BU) (AG) (AG) (BG) (BU) (AU) (AG) (AG) (BU) (BU) (BU) (AG) (AU) (BG) (BG) (BU) (AU) (AG) (AG) (BU) (AU) (BG) (BU) (AG) (BG) (AU) (AG) (AU) (BU) (AG) (BU) (AG) (AU) (BG) (BU) (AG) (BU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -101.62142-101.62140-101.52367-101.52366 -56.13815 Alpha occ. eigenvalues -- -56.13809 -9.61162 -9.61155 -9.45564 -9.45560 Alpha occ. eigenvalues -- -7.36504 -7.36503 -7.36459 -7.36448 -7.35862 Alpha occ. eigenvalues -- -7.35857 -7.21529 -7.21529 -7.21077 -7.21077 Alpha occ. eigenvalues -- -7.21064 -7.21063 -4.30074 -4.29970 -2.86102 Alpha occ. eigenvalues -- -2.85746 -2.85653 -2.85312 -2.83643 -2.83573 Alpha occ. eigenvalues -- -1.19060 -1.03454 -0.81877 -0.81350 -0.76992 Alpha occ. eigenvalues -- -0.76285 -0.68116 -0.67150 -0.64746 -0.61950 Alpha occ. eigenvalues -- -0.53113 -0.47304 -0.41921 -0.39224 -0.37702 Alpha occ. eigenvalues -- -0.35393 -0.34144 -0.34049 -0.33314 -0.33222 Alpha occ. eigenvalues -- -0.31502 -0.30878 -0.30556 -0.30554 Alpha virt. eigenvalues -- -0.06346 -0.00739 -0.00457 -0.00282 0.01691 Alpha virt. eigenvalues -- 0.02547 0.04036 0.04973 0.06266 0.07428 Alpha virt. eigenvalues -- 0.10003 0.13827 0.15541 0.15806 0.17105 Alpha virt. eigenvalues -- 0.20516 0.22673 0.24418 0.24494 0.26847 Alpha virt. eigenvalues -- 0.27346 0.27395 0.36824 0.37234 0.39253 Alpha virt. eigenvalues -- 0.40209 0.42519 0.43585 0.45197 0.46623 Alpha virt. eigenvalues -- 0.49436 0.52836 0.53819 0.53909 0.57422 Alpha virt. eigenvalues -- 0.58487 0.58976 0.59615 0.60880 0.64523 Alpha virt. eigenvalues -- 0.66397 0.66968 0.69574 0.70170 0.71296 Alpha virt. eigenvalues -- 0.77000 0.82901 0.84195 0.84846 0.85856 Alpha virt. eigenvalues -- 0.86959 0.87195 0.87890 0.88829 0.93640 Alpha virt. eigenvalues -- 0.95508 0.96335 1.02442 1.04580 1.09715 Alpha virt. eigenvalues -- 1.11941 1.18192 1.21524 1.28996 1.46248 Alpha virt. eigenvalues -- 1.55811 1.68791 1.69971 19.28567 19.50223 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 12.333124 -0.476018 0.444967 -0.018813 0.318989 0.318989 2 Al -0.476018 12.333124 -0.015704 0.396112 0.318989 0.318989 3 Br 0.444967 -0.015704 6.856095 -0.000177 -0.026409 -0.026409 4 Cl -0.018813 0.396112 -0.000177 16.964353 -0.026863 -0.026863 5 Cl 0.318989 0.318989 -0.026409 -0.026863 15.881277 -0.189076 6 Cl 0.318989 0.318989 -0.026409 -0.026863 -0.189076 15.881277 7 Br -0.015704 0.444967 -0.000053 -0.022643 -0.026409 -0.026409 8 Cl 0.396112 -0.018813 -0.022643 -0.000055 -0.026863 -0.026863 7 8 1 Al -0.015704 0.396112 2 Al 0.444967 -0.018813 3 Br -0.000053 -0.022643 4 Cl -0.022643 -0.000055 5 Cl -0.026409 -0.026863 6 Cl -0.026409 -0.026863 7 Br 6.856095 -0.000177 8 Cl -0.000177 16.964353 Mulliken charges: 1 1 Al -0.301647 2 Al -0.301647 3 Br -0.209667 4 Cl -0.265052 5 Cl 0.776366 6 Cl 0.776366 7 Br -0.209667 8 Cl -0.265052 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al -0.301647 2 Al -0.301647 3 Br -0.209667 4 Cl -0.265052 5 Cl 0.776366 6 Cl 0.776366 7 Br -0.209667 8 Cl -0.265052 Electronic spatial extent (au): = 2100.4100 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= -117.7464 YY= -127.2822 ZZ= -95.2868 XY= 0.4069 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3079 YY= -13.8438 ZZ= 18.1517 XY= 0.4069 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= -1397.5079 YYYY= -2500.6700 ZZZZ= -275.0121 XXXY= 111.7901 XXXZ= 0.0000 YYYX= 115.8584 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -673.9987 XXZZ= -280.3704 YYZZ= -440.0012 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 38.7288 N-N= 9.978672576263D+02 E-N=-7.580107745157D+03 KE= 2.337834305582D+03 Symmetry AG KE= 1.008510564093D+03 Symmetry BG KE= 1.599589553087D+02 Symmetry AU KE= 4.388180842848D+02 Symmetry BU KE= 7.305467018954D+02 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 708 LenP2D= 4510. 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 -0.907260252 0.473859375 0.000000000 2 13 0.907260252 -0.473859375 0.000000000 3 35 0.014029071 0.006523775 0.000000000 4 17 -0.005431869 0.026570223 0.000000000 5 17 0.000000000 0.000000000 1.130605126 6 17 0.000000000 0.000000000 -1.130605126 7 35 -0.014029071 -0.006523775 0.000000000 8 17 0.005431869 -0.026570223 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 1.130605126 RMS 0.440350871 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.752246217 RMS 0.259045091 Search for a local minimum. Step number 1 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.08882 0.08882 0.10120 0.15434 0.17063 Eigenvalues --- 0.17063 0.18386 0.18386 0.18388 0.18388 Eigenvalues --- 0.19048 0.19420 0.19937 0.25000 2.21119 Eigenvalues --- 2.34918 2.84279 2.84279 RFO step: Lambda=-6.65350015D-01 EMin= 8.88201652D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.662 Iteration 1 RMS(Cart)= 0.04061791 RMS(Int)= 0.00078077 Iteration 2 RMS(Cart)= 0.00111286 RMS(Int)= 0.00005136 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00005136 ClnCor: largest displacement from symmetrization is 1.48D-09 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.51645 -0.01545 0.00000 -0.01356 -0.01356 4.50288 R2 2.91608 0.75225 0.00000 0.14196 0.14196 3.05804 R3 2.91608 0.75225 0.00000 0.14196 0.14196 3.05804 R4 4.23404 -0.02707 0.00000 -0.02144 -0.02144 4.21260 R5 4.23404 -0.02707 0.00000 -0.02144 -0.02144 4.21260 R6 2.91608 0.75225 0.00000 0.14196 0.14196 3.05804 R7 2.91608 0.75225 0.00000 0.14196 0.14196 3.05804 R8 4.51645 -0.01545 0.00000 -0.01356 -0.01356 4.50288 A1 1.99146 -0.01379 0.00000 -0.00971 -0.00974 1.98172 A2 1.99146 -0.01379 0.00000 -0.00971 -0.00974 1.98172 A3 1.91080 0.00396 0.00000 0.00187 0.00172 1.91251 A4 1.57092 0.05838 0.00000 0.04263 0.04264 1.61356 A5 1.99104 -0.01482 0.00000 -0.01054 -0.01055 1.98049 A6 1.99104 -0.01482 0.00000 -0.01054 -0.01055 1.98049 A7 1.99104 -0.01482 0.00000 -0.01054 -0.01055 1.98049 A8 1.99104 -0.01482 0.00000 -0.01054 -0.01055 1.98049 A9 1.91080 0.00396 0.00000 0.00187 0.00172 1.91251 A10 1.57092 0.05838 0.00000 0.04263 0.04264 1.61356 A11 1.99146 -0.01379 0.00000 -0.00971 -0.00974 1.98172 A12 1.99146 -0.01379 0.00000 -0.00971 -0.00974 1.98172 A13 1.57068 -0.05838 0.00000 -0.04263 -0.04264 1.52803 A14 1.57068 -0.05838 0.00000 -0.04263 -0.04264 1.52803 D1 2.03468 0.01070 0.00000 0.00830 0.00824 2.04292 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -2.03412 -0.00929 0.00000 -0.00716 -0.00709 -2.04120 D4 -2.03468 -0.01070 0.00000 -0.00830 -0.00824 -2.04292 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 2.03412 0.00929 0.00000 0.00716 0.00709 2.04120 D7 -2.03412 -0.00929 0.00000 -0.00716 -0.00709 -2.04120 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 2.03468 0.01070 0.00000 0.00830 0.00824 2.04292 D10 2.03412 0.00929 0.00000 0.00716 0.00709 2.04120 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -2.03468 -0.01070 0.00000 -0.00830 -0.00824 -2.04292 Item Value Threshold Converged? Maximum Force 0.752246 0.000450 NO RMS Force 0.259045 0.000300 NO Maximum Displacement 0.145996 0.001800 NO RMS Displacement 0.040476 0.001200 NO Predicted change in Energy=-3.247764D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.996160 0.510926 0.000000 2 13 0 0.996160 -0.510926 0.000000 3 35 0 -3.108225 -0.592260 0.000000 4 17 0 1.306414 -2.718440 0.000000 5 17 0 0.000000 0.000000 1.168474 6 17 0 0.000000 0.000000 -1.168474 7 35 0 3.108225 0.592260 0.000000 8 17 0 -1.306414 2.718440 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.239089 0.000000 3 Br 2.382822 4.105191 0.000000 4 Cl 3.966189 2.229209 4.899967 0.000000 5 Cl 1.618244 1.618244 3.373006 3.234496 0.000000 6 Cl 1.618244 1.618244 3.373006 3.234496 2.336949 7 Br 4.105191 2.382822 6.328297 3.769252 3.373006 8 Cl 2.229209 3.966189 3.769252 6.032125 3.234496 6 7 8 6 Cl 0.000000 7 Br 3.373006 0.000000 8 Cl 3.234496 4.899967 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 1.119545 0.000000 2 13 0 0.000000 -1.119545 0.000000 3 35 0 -1.945488 2.495378 0.000000 4 17 0 -1.822633 -2.403048 0.000000 5 17 0 0.000000 0.000000 1.168474 6 17 0 0.000000 0.000000 -1.168474 7 35 0 1.945488 -2.495378 0.000000 8 17 0 1.822633 2.403048 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7414828 0.2817890 0.2212626 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 974.6024235904 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= 708 LenP2D= 4494. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 1.15D-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:\3rd year labs inorganic\project\al2cl4br2_transbr_c2h.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001183 Ang= 0.14 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (BU) (BU) (AG) (AG) (AU) (AG) (BU) (BU) (BG) (AG) (AU) (BU) (BG) (AG) (BU) (BG) (AU) (BU) (AG) (AG) (BU) (AG) (AU) (BG) (BU) (BU) (AG) (AG) (AU) (BU) (AG) (BU) (AG) (AG) (BU) (BU) (BG) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (BG) (BU) (AU) (BG) (BU) (AG) 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) = -2351.54902568 A.U. after 13 cycles NFock= 13 Conv=0.48D-08 -V/T= 2.0067 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 708 LenP2D= 4494. 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 -0.670528076 0.351517203 0.000000000 2 13 0.670528076 -0.351517203 0.000000000 3 35 0.013280579 0.005850815 0.000000000 4 17 -0.005310409 0.024689173 0.000000000 5 17 0.000000000 0.000000000 0.824550207 6 17 0.000000000 0.000000000 -0.824550207 7 35 -0.013280579 -0.005850815 0.000000000 8 17 0.005310409 -0.024689173 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.824550207 RMS 0.323252178 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.550866734 RMS 0.189353064 Search for a local minimum. Step number 2 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.77D-01 DEPred=-3.25D-01 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 3.01D-01 DXNew= 5.0454D-01 9.0238D-01 Trust test= 1.16D+00 RLast= 3.01D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.05892697 RMS(Int)= 0.02800204 Iteration 2 RMS(Cart)= 0.02589379 RMS(Int)= 0.00030707 Iteration 3 RMS(Cart)= 0.00007749 RMS(Int)= 0.00030320 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00030320 ClnCor: largest displacement from symmetrization is 2.49D-08 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.50288 -0.01448 -0.02713 0.00000 -0.02713 4.47575 R2 3.05804 0.55087 0.28392 0.00000 0.28392 3.34196 R3 3.05804 0.55087 0.28392 0.00000 0.28392 3.34196 R4 4.21260 -0.02519 -0.04288 0.00000 -0.04288 4.16971 R5 4.21260 -0.02519 -0.04288 0.00000 -0.04288 4.16971 R6 3.05804 0.55087 0.28392 0.00000 0.28392 3.34196 R7 3.05804 0.55087 0.28392 0.00000 0.28392 3.34196 R8 4.50288 -0.01448 -0.02713 0.00000 -0.02713 4.47575 A1 1.98172 -0.00685 -0.01948 0.00000 -0.01968 1.96204 A2 1.98172 -0.00685 -0.01948 0.00000 -0.01968 1.96204 A3 1.91251 0.00352 0.00344 0.00000 0.00255 1.91507 A4 1.61356 0.02731 0.08529 0.00000 0.08537 1.69893 A5 1.98049 -0.00772 -0.02110 0.00000 -0.02118 1.95931 A6 1.98049 -0.00772 -0.02110 0.00000 -0.02118 1.95931 A7 1.98049 -0.00772 -0.02110 0.00000 -0.02118 1.95931 A8 1.98049 -0.00772 -0.02110 0.00000 -0.02118 1.95931 A9 1.91251 0.00352 0.00344 0.00000 0.00255 1.91507 A10 1.61356 0.02731 0.08529 0.00000 0.08537 1.69893 A11 1.98172 -0.00685 -0.01948 0.00000 -0.01968 1.96204 A12 1.98172 -0.00685 -0.01948 0.00000 -0.01968 1.96204 A13 1.52803 -0.02731 -0.08529 0.00000 -0.08537 1.44266 A14 1.52803 -0.02731 -0.08529 0.00000 -0.08537 1.44266 D1 2.04292 0.00441 0.01648 0.00000 0.01611 2.05903 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -2.04120 -0.00315 -0.01417 0.00000 -0.01373 -2.05493 D4 -2.04292 -0.00441 -0.01648 0.00000 -0.01611 -2.05903 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 2.04120 0.00315 0.01417 0.00000 0.01373 2.05493 D7 -2.04120 -0.00315 -0.01417 0.00000 -0.01373 -2.05493 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 2.04292 0.00441 0.01648 0.00000 0.01611 2.05903 D10 2.04120 0.00315 0.01417 0.00000 0.01373 2.05493 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -2.04292 -0.00441 -0.01648 0.00000 -0.01611 -2.05903 Item Value Threshold Converged? Maximum Force 0.550867 0.000450 NO RMS Force 0.189353 0.000300 NO Maximum Displacement 0.301471 0.001800 NO RMS Displacement 0.080298 0.001200 NO Predicted change in Energy=-3.981310D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.039572 0.532205 0.000000 2 13 0 1.039572 -0.532205 0.000000 3 35 0 -3.138154 -0.565789 0.000000 4 17 0 1.342604 -2.717815 0.000000 5 17 0 0.000000 0.000000 1.328006 6 17 0 0.000000 0.000000 -1.328006 7 35 0 3.138154 0.565789 0.000000 8 17 0 -1.342604 2.717815 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.335767 0.000000 3 Br 2.368467 4.177861 0.000000 4 Cl 4.029564 2.206518 4.970755 0.000000 5 Cl 1.768489 1.768489 3.454233 3.309487 0.000000 6 Cl 1.768489 1.768489 3.454233 3.309487 2.656012 7 Br 4.177861 2.368467 6.377500 3.742466 3.454233 8 Cl 2.206518 4.029564 3.742466 6.062706 3.309487 6 7 8 6 Cl 0.000000 7 Br 3.454233 0.000000 8 Cl 3.309487 4.970755 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 1.167884 0.000000 2 13 0 0.000000 -1.167884 0.000000 3 35 0 -1.933684 2.535546 0.000000 4 17 0 -1.807393 -2.433605 0.000000 5 17 0 0.000000 0.000000 1.328006 6 17 0 0.000000 0.000000 -1.328006 7 35 0 1.933684 -2.535546 0.000000 8 17 0 1.807393 2.433605 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7161092 0.2713989 0.2177259 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 934.1896627837 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= 708 LenP2D= 4430. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 1.34D-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:\3rd year labs inorganic\project\al2cl4br2_transbr_c2h.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.000000 0.002090 Ang= 0.24 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (BU) (BU) (AG) (AG) (AU) (AG) (BU) (BU) (BG) (AG) (AU) (BU) (BG) (AG) (BU) (BG) (AU) (BU) (AG) (AG) (BU) (AG) (AU) (BG) (BU) (BU) (AG) (AG) (AU) (BU) (AG) (BU) (AG) (AG) (BU) (BU) (BG) (BG) (AU) (AG) (BU) (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) = -2352.01531945 A.U. after 13 cycles NFock= 13 Conv=0.82D-08 -V/T= 2.0080 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 708 LenP2D= 4430. 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 -0.368596215 0.195111381 0.000000000 2 13 0.368596215 -0.195111381 0.000000000 3 35 0.012195369 0.004318435 0.000000000 4 17 -0.005506008 0.021017340 0.000000000 5 17 0.000000000 0.000000000 0.419390253 6 17 0.000000000 0.000000000 -0.419390253 7 35 -0.012195369 -0.004318435 0.000000000 8 17 0.005506008 -0.021017340 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.419390253 RMS 0.170894516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.287444537 RMS 0.098914515 Search for a local minimum. Step number 3 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Linear search step of 1.200 exceeds DXMaxT= 0.505 scaled by 0.841 Quartic linear search produced a step of 1.68151. Iteration 1 RMS(Cart)= 0.08265861 RMS(Int)= 0.09281680 Iteration 2 RMS(Cart)= 0.06191689 RMS(Int)= 0.02415864 Iteration 3 RMS(Cart)= 0.02230903 RMS(Int)= 0.00088348 Iteration 4 RMS(Cart)= 0.00000625 RMS(Int)= 0.00088347 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00088347 ClnCor: largest displacement from symmetrization is 1.71D-08 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.47575 -0.01280 -0.04562 0.00000 -0.04562 4.43014 R2 3.34196 0.28744 0.47742 0.00000 0.47742 3.81938 R3 3.34196 0.28744 0.47742 0.00000 0.47742 3.81938 R4 4.16971 -0.02158 -0.07210 0.00000 -0.07210 4.09761 R5 4.16971 -0.02158 -0.07210 0.00000 -0.07210 4.09761 R6 3.34196 0.28744 0.47742 0.00000 0.47742 3.81938 R7 3.34196 0.28744 0.47742 0.00000 0.47742 3.81938 R8 4.47575 -0.01280 -0.04562 0.00000 -0.04562 4.43014 A1 1.96204 0.00219 -0.03310 0.00000 -0.03375 1.92829 A2 1.96204 0.00219 -0.03310 0.00000 -0.03375 1.92829 A3 1.91507 0.00419 0.00429 0.00000 0.00169 1.91676 A4 1.69893 -0.01317 0.14355 0.00000 0.14370 1.84263 A5 1.95931 0.00152 -0.03561 0.00000 -0.03588 1.92343 A6 1.95931 0.00152 -0.03561 0.00000 -0.03588 1.92343 A7 1.95931 0.00152 -0.03561 0.00000 -0.03588 1.92343 A8 1.95931 0.00152 -0.03561 0.00000 -0.03588 1.92343 A9 1.91507 0.00419 0.00429 0.00000 0.00169 1.91676 A10 1.69893 -0.01317 0.14355 0.00000 0.14370 1.84263 A11 1.96204 0.00219 -0.03310 0.00000 -0.03375 1.92829 A12 1.96204 0.00219 -0.03310 0.00000 -0.03375 1.92829 A13 1.44266 0.01317 -0.14355 0.00000 -0.14370 1.29896 A14 1.44266 0.01317 -0.14355 0.00000 -0.14370 1.29896 D1 2.05903 -0.00375 0.02709 0.00000 0.02604 2.08506 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -2.05493 0.00471 -0.02308 0.00000 -0.02180 -2.07673 D4 -2.05903 0.00375 -0.02709 0.00000 -0.02604 -2.08506 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 2.05493 -0.00471 0.02308 0.00000 0.02180 2.07673 D7 -2.05493 0.00471 -0.02308 0.00000 -0.02180 -2.07673 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 2.05903 -0.00375 0.02709 0.00000 0.02604 2.08506 D10 2.05493 -0.00471 0.02308 0.00000 0.02180 2.07673 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -2.05903 0.00375 -0.02709 0.00000 -0.02604 -2.08506 Item Value Threshold Converged? Maximum Force 0.287445 0.000450 NO RMS Force 0.098915 0.000300 NO Maximum Displacement 0.532174 0.001800 NO RMS Displacement 0.134455 0.001200 NO Predicted change in Energy=-9.784374D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.088668 0.555767 0.000000 2 13 0 1.088668 -0.555767 0.000000 3 35 0 -3.166159 -0.530467 0.000000 4 17 0 1.382231 -2.704165 0.000000 5 17 0 0.000000 0.000000 1.609620 6 17 0 0.000000 0.000000 -1.609620 7 35 0 3.166159 0.530467 0.000000 8 17 0 -1.382231 2.704165 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.444647 0.000000 3 Br 2.344327 4.254902 0.000000 4 Cl 4.090538 2.168362 5.041112 0.000000 5 Cl 2.021126 2.021126 3.591216 3.437142 0.000000 6 Cl 2.021126 2.021126 3.591216 3.437142 3.219240 7 Br 4.254902 2.344327 6.420578 3.693946 3.591216 8 Cl 2.168362 4.090538 3.693946 6.073902 3.437142 6 7 8 6 Cl 0.000000 7 Br 3.591216 0.000000 8 Cl 3.437142 5.041112 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 1.222324 0.000000 2 13 0 0.000000 -1.222324 0.000000 3 35 0 -1.912054 2.578760 0.000000 4 17 0 -1.780003 -2.460622 0.000000 5 17 0 0.000000 0.000000 1.609620 6 17 0 0.000000 0.000000 -1.609620 7 35 0 1.912054 -2.578760 0.000000 8 17 0 1.780003 2.460622 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6711471 0.2576210 0.2148425 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 880.7158930331 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 706 LenP2D= 4391. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 1.60D-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:\3rd year labs inorganic\project\al2cl4br2_transbr_c2h.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000000 0.000000 0.002701 Ang= 0.31 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (BU) (BU) (AG) (AG) (AU) (AG) (BU) (AG) (AU) (BU) (BG) (BU) (BG) (AG) (BU) (BG) (AU) (BU) (AG) (AG) (BU) (AG) (AU) (BG) (BU) (BU) (AG) (AG) (AU) (BU) (AG) (BU) (AG) (AG) (BU) (BG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (AU) (AG) (BG) (BU) (AU) (BG) (BU) (AG) 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) = -2352.31743135 A.U. after 13 cycles NFock= 13 Conv=0.52D-08 -V/T= 2.0092 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 706 LenP2D= 4391. 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 -0.146061652 0.078130021 0.000000000 2 13 0.146061652 -0.078130021 0.000000000 3 35 0.010921542 0.001275973 0.000000000 4 17 -0.006672994 0.014547685 0.000000000 5 17 0.000000000 0.000000000 0.096008343 6 17 0.000000000 0.000000000 -0.096008343 7 35 -0.010921542 -0.001275973 0.000000000 8 17 0.006672994 -0.014547685 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.146061652 RMS 0.055552513 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.081746649 RMS 0.033266643 Search for a local minimum. Step number 4 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 ITU= 0 0 1 0 Use linear search instead of GDIIS. Linear search step of 2.019 exceeds DXMaxT= 0.505 scaled by 0.500 Quartic linear search produced a step of 0.99981. Iteration 1 RMS(Cart)= 0.09442961 RMS(Int)= 0.09281276 Iteration 2 RMS(Cart)= 0.05905873 RMS(Int)= 0.02416465 Iteration 3 RMS(Cart)= 0.02141834 RMS(Int)= 0.00106868 Iteration 4 RMS(Cart)= 0.00000550 RMS(Int)= 0.00106867 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00106867 ClnCor: largest displacement from symmetrization is 2.88D-09 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.43014 -0.01027 -0.04561 0.00000 -0.04561 4.38453 R2 3.81938 0.08175 0.47733 0.00000 0.47733 4.29670 R3 3.81938 0.08175 0.47733 0.00000 0.47733 4.29670 R4 4.09761 -0.01532 -0.07209 0.00000 -0.07209 4.02552 R5 4.09761 -0.01532 -0.07209 0.00000 -0.07209 4.02552 R6 3.81938 0.08175 0.47733 0.00000 0.47733 4.29670 R7 3.81938 0.08175 0.47733 0.00000 0.47733 4.29670 R8 4.43014 -0.01027 -0.04561 0.00000 -0.04561 4.38453 A1 1.92829 0.00942 -0.03375 0.00000 -0.03463 1.89365 A2 1.92829 0.00942 -0.03375 0.00000 -0.03463 1.89365 A3 1.91676 0.00790 0.00169 0.00000 -0.00146 1.91530 A4 1.84263 -0.04597 0.14367 0.00000 0.14374 1.98637 A5 1.92343 0.00885 -0.03587 0.00000 -0.03627 1.88717 A6 1.92343 0.00885 -0.03587 0.00000 -0.03627 1.88717 A7 1.92343 0.00885 -0.03587 0.00000 -0.03627 1.88717 A8 1.92343 0.00885 -0.03587 0.00000 -0.03627 1.88717 A9 1.91676 0.00790 0.00169 0.00000 -0.00146 1.91530 A10 1.84263 -0.04597 0.14367 0.00000 0.14374 1.98637 A11 1.92829 0.00942 -0.03375 0.00000 -0.03463 1.89365 A12 1.92829 0.00942 -0.03375 0.00000 -0.03463 1.89365 A13 1.29896 0.04597 -0.14367 0.00000 -0.14374 1.15522 A14 1.29896 0.04597 -0.14367 0.00000 -0.14374 1.15522 D1 2.08506 -0.01073 0.02603 0.00000 0.02479 2.10985 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -2.07673 0.01131 -0.02180 0.00000 -0.02030 -2.09703 D4 -2.08506 0.01073 -0.02603 0.00000 -0.02479 -2.10985 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 2.07673 -0.01131 0.02180 0.00000 0.02030 2.09703 D7 -2.07673 0.01131 -0.02180 0.00000 -0.02030 -2.09703 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 2.08506 -0.01073 0.02603 0.00000 0.02479 2.10985 D10 2.07673 -0.01131 0.02180 0.00000 0.02030 2.09703 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -2.08506 0.01073 -0.02603 0.00000 -0.02479 -2.10985 Item Value Threshold Converged? Maximum Force 0.081747 0.000450 NO RMS Force 0.033267 0.000300 NO Maximum Displacement 0.557900 0.001800 NO RMS Displacement 0.136799 0.001200 NO Predicted change in Energy=-7.977519D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.106297 0.563423 0.000000 2 13 0 1.106297 -0.563423 0.000000 3 35 0 -3.164612 -0.507386 0.000000 4 17 0 1.393417 -2.674197 0.000000 5 17 0 0.000000 0.000000 1.904848 6 17 0 0.000000 0.000000 -1.904848 7 35 0 3.164612 0.507386 0.000000 8 17 0 -1.393417 2.674197 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.483012 0.000000 3 Br 2.320193 4.271277 0.000000 4 Cl 4.090324 2.130213 5.046850 0.000000 5 Cl 2.273716 2.273716 3.728359 3.566705 0.000000 6 Cl 2.273716 2.273716 3.728359 3.566705 3.809697 7 Br 4.271277 2.320193 6.410059 3.641374 3.728359 8 Cl 2.130213 4.090324 3.641374 6.030900 3.566705 6 7 8 6 Cl 0.000000 7 Br 3.728359 0.000000 8 Cl 3.566705 5.046850 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 1.241506 0.000000 2 13 0 0.000000 -1.241506 0.000000 3 35 0 -1.888298 2.589699 0.000000 4 17 0 -1.750594 -2.455272 0.000000 5 17 0 0.000000 0.000000 1.904848 6 17 0 0.000000 0.000000 -1.904848 7 35 0 1.888298 -2.589699 0.000000 8 17 0 1.750594 2.455272 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6236795 0.2480195 0.2159327 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 840.9558346906 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 706 LenP2D= 4317. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 1.77D-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:\3rd year labs inorganic\project\al2cl4br2_transbr_c2h.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001688 Ang= 0.19 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (BU) (BU) (AG) (AG) (AU) (AG) (BU) (AU) (AG) (BU) (BG) (BU) (BG) (AG) (BU) (BG) (AU) (BU) (AG) (AG) (BU) (AG) (AU) (BG) (BU) (BU) (AG) (AG) (AU) (BU) (AG) (BU) (AG) (AG) (BU) (BG) (AU) (BU) (BG) (AG) (BU) (AG) (BU) (AU) (AG) (BU) (BG) (AU) (BG) (BU) (AG) 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) = -2352.35773981 A.U. after 13 cycles NFock= 13 Conv=0.48D-08 -V/T= 2.0096 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 706 LenP2D= 4317. 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 -0.076738929 0.038887957 0.000000000 2 13 0.076738929 -0.038887957 0.000000000 3 35 0.009410507 -0.002281455 0.000000000 4 17 -0.008152916 0.006845896 0.000000000 5 17 0.000000000 0.000000000 -0.020641327 6 17 0.000000000 0.000000000 0.020641327 7 35 -0.009410507 0.002281455 0.000000000 8 17 0.008152916 -0.006845896 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.076738929 RMS 0.025875181 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.061171819 RMS 0.023553933 Search for a local minimum. Step number 5 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08882 0.08888 0.10120 0.13152 0.14437 Eigenvalues --- 0.16584 0.17063 0.17259 0.18527 0.18828 Eigenvalues --- 0.21413 0.21413 0.21454 0.21454 0.27574 Eigenvalues --- 2.18079 2.72872 2.84279 RFO step: Lambda=-6.11351368D-02 EMin= 8.88201652D-02 Quartic linear search produced a step of -0.23264. Iteration 1 RMS(Cart)= 0.12871877 RMS(Int)= 0.01016683 Iteration 2 RMS(Cart)= 0.01269519 RMS(Int)= 0.00177396 Iteration 3 RMS(Cart)= 0.00009594 RMS(Int)= 0.00177278 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00177278 ClnCor: largest displacement from symmetrization is 1.18D-08 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.38453 -0.00729 0.01061 -0.05171 -0.04110 4.34343 R2 4.29670 0.00944 -0.11105 0.05112 -0.05993 4.23677 R3 4.29670 0.00944 -0.11105 0.05112 -0.05993 4.23677 R4 4.02552 -0.00788 0.01677 -0.04223 -0.02546 4.00006 R5 4.02552 -0.00788 0.01677 -0.04223 -0.02546 4.00006 R6 4.29670 0.00944 -0.11105 0.05112 -0.05993 4.23677 R7 4.29670 0.00944 -0.11105 0.05112 -0.05993 4.23677 R8 4.38453 -0.00729 0.01061 -0.05171 -0.04110 4.34343 A1 1.89365 0.01280 0.00806 0.03376 0.03891 1.93256 A2 1.89365 0.01280 0.00806 0.03376 0.03891 1.93256 A3 1.91530 0.01283 0.00034 0.06312 0.05977 1.97508 A4 1.98637 -0.06117 -0.03344 -0.18714 -0.22190 1.76447 A5 1.88717 0.01223 0.00844 0.03157 0.03690 1.92407 A6 1.88717 0.01223 0.00844 0.03157 0.03690 1.92407 A7 1.88717 0.01223 0.00844 0.03157 0.03690 1.92407 A8 1.88717 0.01223 0.00844 0.03157 0.03690 1.92407 A9 1.91530 0.01283 0.00034 0.06312 0.05977 1.97508 A10 1.98637 -0.06117 -0.03344 -0.18714 -0.22190 1.76447 A11 1.89365 0.01280 0.00806 0.03376 0.03891 1.93256 A12 1.89365 0.01280 0.00806 0.03376 0.03891 1.93256 A13 1.15522 0.06117 0.03344 0.18714 0.22190 1.37712 A14 1.15522 0.06117 0.03344 0.18714 0.22190 1.37712 D1 2.10985 -0.01455 -0.00577 -0.05523 -0.06122 2.04863 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -2.09703 0.01482 0.00472 0.05679 0.06160 -2.03542 D4 -2.10985 0.01455 0.00577 0.05523 0.06122 -2.04863 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 2.09703 -0.01482 -0.00472 -0.05679 -0.06160 2.03542 D7 -2.09703 0.01482 0.00472 0.05679 0.06160 -2.03542 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 2.10985 -0.01455 -0.00577 -0.05523 -0.06122 2.04863 D10 2.09703 -0.01482 -0.00472 -0.05679 -0.06160 2.03542 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -2.10985 0.01455 0.00577 0.05523 0.06122 -2.04863 Item Value Threshold Converged? Maximum Force 0.061172 0.000450 NO RMS Force 0.023554 0.000300 NO Maximum Displacement 0.328169 0.001800 NO RMS Displacement 0.139647 0.001200 NO Predicted change in Energy=-3.743746D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.269822 0.645846 0.000000 2 13 0 1.269822 -0.645846 0.000000 3 35 0 -3.276312 -0.475246 0.000000 4 17 0 1.492181 -2.750873 0.000000 5 17 0 0.000000 0.000000 1.731188 6 17 0 0.000000 0.000000 -1.731188 7 35 0 3.276312 0.475246 0.000000 8 17 0 -1.492181 2.750873 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.849256 0.000000 3 Br 2.298445 4.549334 0.000000 4 Cl 4.377941 2.116739 5.283655 0.000000 5 Cl 2.242003 2.242003 3.735920 3.576440 0.000000 6 Cl 2.242003 2.242003 3.735920 3.576440 3.462377 7 Br 4.549334 2.298445 6.621203 3.686593 3.735920 8 Cl 2.116739 4.377941 3.686593 6.259044 3.576440 6 7 8 6 Cl 0.000000 7 Br 3.735920 0.000000 8 Cl 3.576440 5.283655 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 1.424628 0.000000 2 13 0 0.000000 -1.424628 0.000000 3 35 0 -1.908899 2.704845 0.000000 4 17 0 -1.775481 -2.577126 0.000000 5 17 0 0.000000 0.000000 1.731188 6 17 0 0.000000 0.000000 -1.731188 7 35 0 1.908899 -2.704845 0.000000 8 17 0 1.775481 2.577126 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6384295 0.2348416 0.2001986 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 836.0204187963 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4273. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 3.25D-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:\3rd year labs inorganic\project\al2cl4br2_transbr_c2h.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000000 0.000000 0.002844 Ang= 0.33 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (BU) (BU) (AG) (AG) (AU) (AG) (BU) (AU) (AG) (BG) (BU) (BU) (BG) (AG) (BU) (BU) (BG) (AU) (AG) (AG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (AG) (AU) (BU) (AG) (BU) (AG) (AG) (BU) (AU) (BG) (BU) (BG) (AG) (BU) (AG) (BU) (AU) (AG) (BU) (BG) (AU) (BG) (BU) (AG) 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) = -2352.40162688 A.U. after 11 cycles NFock= 11 Conv=0.78D-08 -V/T= 2.0096 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4273. 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 -0.038240127 0.020185287 0.000000000 2 13 0.038240127 -0.020185287 0.000000000 3 35 0.005080508 -0.001781493 0.000000000 4 17 -0.005102856 0.004463169 0.000000000 5 17 0.000000000 0.000000000 -0.003090666 6 17 0.000000000 0.000000000 0.003090666 7 35 -0.005080508 0.001781493 0.000000000 8 17 0.005102856 -0.004463169 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.038240127 RMS 0.012761432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023786385 RMS 0.009869374 Search for a local minimum. Step number 6 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -4.39D-02 DEPred=-3.74D-02 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 5.15D-01 DXNew= 8.4853D-01 1.5438D+00 Trust test= 1.17D+00 RLast= 5.15D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08882 0.08911 0.10120 0.12621 0.14475 Eigenvalues --- 0.16376 0.17063 0.17773 0.18361 0.19496 Eigenvalues --- 0.19775 0.19775 0.19820 0.19820 0.25450 Eigenvalues --- 2.37924 2.66088 2.84279 RFO step: Lambda=-2.70178512D-03 EMin= 8.88201652D-02 Quartic linear search produced a step of 1.04159. Iteration 1 RMS(Cart)= 0.11343409 RMS(Int)= 0.01278014 Iteration 2 RMS(Cart)= 0.01666452 RMS(Int)= 0.00473318 Iteration 3 RMS(Cart)= 0.00014002 RMS(Int)= 0.00473168 Iteration 4 RMS(Cart)= 0.00000033 RMS(Int)= 0.00473168 ClnCor: largest displacement from symmetrization is 1.60D-08 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34343 -0.00356 -0.04281 -0.02649 -0.06929 4.27414 R2 4.23677 0.00876 -0.06242 0.03122 -0.03120 4.20557 R3 4.23677 0.00876 -0.06242 0.03122 -0.03120 4.20557 R4 4.00006 -0.00498 -0.02652 -0.02295 -0.04947 3.95059 R5 4.00006 -0.00498 -0.02652 -0.02295 -0.04947 3.95059 R6 4.23677 0.00876 -0.06242 0.03122 -0.03120 4.20557 R7 4.23677 0.00876 -0.06242 0.03122 -0.03120 4.20557 R8 4.34343 -0.00356 -0.04281 -0.02649 -0.06929 4.27414 A1 1.93256 0.00328 0.04053 -0.01405 0.01857 1.95113 A2 1.93256 0.00328 0.04053 -0.01405 0.01857 1.95113 A3 1.97508 0.00817 0.06226 0.04829 0.10183 2.07690 A4 1.76447 -0.02379 -0.23113 0.00564 -0.22910 1.53538 A5 1.92407 0.00289 0.03844 -0.01586 0.01405 1.93812 A6 1.92407 0.00289 0.03844 -0.01586 0.01405 1.93812 A7 1.92407 0.00289 0.03844 -0.01586 0.01405 1.93812 A8 1.92407 0.00289 0.03844 -0.01586 0.01405 1.93812 A9 1.97508 0.00817 0.06226 0.04829 0.10183 2.07690 A10 1.76447 -0.02379 -0.23113 0.00564 -0.22910 1.53538 A11 1.93256 0.00328 0.04053 -0.01405 0.01857 1.95113 A12 1.93256 0.00328 0.04053 -0.01405 0.01857 1.95113 A13 1.37712 0.02379 0.23113 -0.00564 0.22910 1.60622 A14 1.37712 0.02379 0.23113 -0.00564 0.22910 1.60622 D1 2.04863 -0.00741 -0.06377 -0.01900 -0.08166 1.96696 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -2.03542 0.00769 0.06417 0.02161 0.08411 -1.95131 D4 -2.04863 0.00741 0.06377 0.01900 0.08166 -1.96696 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 2.03542 -0.00769 -0.06417 -0.02161 -0.08411 1.95131 D7 -2.03542 0.00769 0.06417 0.02161 0.08411 -1.95131 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 2.04863 -0.00741 -0.06377 -0.01900 -0.08166 1.96696 D10 2.03542 -0.00769 -0.06417 -0.02161 -0.08411 1.95131 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -2.04863 0.00741 0.06377 0.01900 0.08166 -1.96696 Item Value Threshold Converged? Maximum Force 0.023786 0.000450 NO RMS Force 0.009869 0.000300 NO Maximum Displacement 0.350816 0.001800 NO RMS Displacement 0.126653 0.001200 NO Predicted change in Energy=-5.633731D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.427787 0.724933 0.000000 2 13 0 1.427787 -0.724933 0.000000 3 35 0 -3.345444 -0.474327 0.000000 4 17 0 1.538039 -2.812585 0.000000 5 17 0 0.000000 0.000000 1.545545 6 17 0 0.000000 0.000000 -1.545545 7 35 0 3.345444 0.474327 0.000000 8 17 0 -1.538039 2.812585 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.202564 0.000000 3 Br 2.261777 4.779805 0.000000 4 Cl 4.616293 2.090562 5.414412 0.000000 5 Cl 2.225492 2.225492 3.715601 3.558779 0.000000 6 Cl 2.225492 2.225492 3.715601 3.558779 3.091090 7 Br 4.779805 2.261777 6.757805 3.751068 3.715601 8 Cl 2.090562 4.616293 3.751068 6.411303 3.558779 6 7 8 6 Cl 0.000000 7 Br 3.715601 0.000000 8 Cl 3.558779 5.414412 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 1.601282 0.000000 2 13 0 0.000000 -1.601282 0.000000 3 35 0 -1.937486 2.768236 0.000000 4 17 0 -1.811547 -2.644711 0.000000 5 17 0 0.000000 0.000000 1.545545 6 17 0 0.000000 0.000000 -1.545545 7 35 0 1.937486 -2.768236 0.000000 8 17 0 1.811547 2.644711 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6512173 0.2279410 0.1900579 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 837.0901251661 Hartrees. Warning! Br atom 3 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= 4258. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.29D-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:\3rd year labs inorganic\project\al2cl4br2_transbr_c2h.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000903 Ang= 0.10 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (AG) (BU) (AU) (AG) (BU) (BG) (BU) (BG) (BU) (AG) (BG) (AU) (BU) (AG) (AG) (BU) (AG) (AU) (BG) (BU) (AG) (BU) (AG) (AU) (BU) (AG) (BU) (AG) (AG) (BU) (BG) (AU) (BU) (AG) (BG) (BU) (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) = -2352.41173498 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0095 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4258. 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 -0.011267235 0.007739978 0.000000000 2 13 0.011267235 -0.007739978 0.000000000 3 35 -0.003299763 -0.002988087 0.000000000 4 17 -0.000760334 -0.002238366 0.000000000 5 17 0.000000000 0.000000000 0.025278931 6 17 0.000000000 0.000000000 -0.025278931 7 35 0.003299763 0.002988087 0.000000000 8 17 0.000760334 0.002238366 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.025278931 RMS 0.008422627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014345121 RMS 0.005686389 Search for a local minimum. Step number 7 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -1.01D-02 DEPred=-5.63D-03 R= 1.79D+00 TightC=F SS= 1.41D+00 RLast= 5.53D-01 DXNew= 1.4270D+00 1.6601D+00 Trust test= 1.79D+00 RLast= 5.53D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08882 0.08987 0.10120 0.11549 0.15470 Eigenvalues --- 0.16200 0.17063 0.17848 0.17848 0.17896 Eigenvalues --- 0.17896 0.17977 0.20146 0.20424 0.24550 Eigenvalues --- 2.53424 2.56213 2.84279 RFO step: Lambda=-4.51349218D-03 EMin= 8.88201652D-02 Quartic linear search produced a step of -0.23311. Iteration 1 RMS(Cart)= 0.03219643 RMS(Int)= 0.00082899 Iteration 2 RMS(Cart)= 0.00090647 RMS(Int)= 0.00067294 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00067294 ClnCor: largest displacement from symmetrization is 1.08D-09 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.27414 0.00438 0.01615 0.01782 0.03398 4.30812 R2 4.20557 0.01435 0.00727 0.07785 0.08512 4.29069 R3 4.20557 0.01435 0.00727 0.07785 0.08512 4.29069 R4 3.95059 0.00219 0.01153 -0.00641 0.00512 3.95571 R5 3.95059 0.00219 0.01153 -0.00641 0.00512 3.95571 R6 4.20557 0.01435 0.00727 0.07785 0.08512 4.29069 R7 4.20557 0.01435 0.00727 0.07785 0.08512 4.29069 R8 4.27414 0.00438 0.01615 0.01782 0.03398 4.30812 A1 1.95113 -0.00191 -0.00433 -0.00686 -0.01008 1.94105 A2 1.95113 -0.00191 -0.00433 -0.00686 -0.01008 1.94105 A3 2.07690 0.00176 -0.02374 0.02690 0.00393 2.08084 A4 1.53538 0.00691 0.05341 -0.00819 0.04583 1.58120 A5 1.93812 -0.00188 -0.00328 -0.00795 -0.01000 1.92813 A6 1.93812 -0.00188 -0.00328 -0.00795 -0.01000 1.92813 A7 1.93812 -0.00188 -0.00328 -0.00795 -0.01000 1.92813 A8 1.93812 -0.00188 -0.00328 -0.00795 -0.01000 1.92813 A9 2.07690 0.00176 -0.02374 0.02690 0.00393 2.08084 A10 1.53538 0.00691 0.05341 -0.00819 0.04583 1.58120 A11 1.95113 -0.00191 -0.00433 -0.00686 -0.01008 1.94105 A12 1.95113 -0.00191 -0.00433 -0.00686 -0.01008 1.94105 A13 1.60622 -0.00691 -0.05341 0.00819 -0.04583 1.56039 A14 1.60622 -0.00691 -0.05341 0.00819 -0.04583 1.56039 D1 1.96696 0.00058 0.01904 -0.01176 0.00687 1.97384 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.95131 -0.00052 -0.01961 0.01277 -0.00632 -1.95763 D4 -1.96696 -0.00058 -0.01904 0.01176 -0.00687 -1.97384 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 1.95131 0.00052 0.01961 -0.01277 0.00632 1.95763 D7 -1.95131 -0.00052 -0.01961 0.01277 -0.00632 -1.95763 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 1.96696 0.00058 0.01904 -0.01176 0.00687 1.97384 D10 1.95131 0.00052 0.01961 -0.01277 0.00632 1.95763 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -1.96696 -0.00058 -0.01904 0.01176 -0.00687 -1.97384 Item Value Threshold Converged? Maximum Force 0.014345 0.000450 NO RMS Force 0.005686 0.000300 NO Maximum Displacement 0.129065 0.001800 NO RMS Displacement 0.032533 0.001200 NO Predicted change in Energy=-3.431608D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.423465 0.724284 0.000000 2 13 0 1.423465 -0.724284 0.000000 3 35 0 -3.355256 -0.486283 0.000000 4 17 0 1.527557 -2.814966 0.000000 5 17 0 0.000000 0.000000 1.613843 6 17 0 0.000000 0.000000 -1.613843 7 35 0 3.355256 0.486283 0.000000 8 17 0 -1.527557 2.814966 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.194270 0.000000 3 Br 2.279756 4.784644 0.000000 4 Cl 4.608126 2.093272 5.409679 0.000000 5 Cl 2.270535 2.270535 3.754824 3.586357 0.000000 6 Cl 2.270535 2.270535 3.754824 3.586357 3.227686 7 Br 4.784644 2.279756 6.780624 3.773424 3.754824 8 Cl 2.093272 4.608126 3.773424 6.405456 3.586357 6 7 8 6 Cl 0.000000 7 Br 3.754824 0.000000 8 Cl 3.586357 5.409679 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 1.597135 0.000000 2 13 0 0.000000 -1.597135 0.000000 3 35 0 -1.954979 2.769886 0.000000 4 17 0 -1.816140 -2.638011 0.000000 5 17 0 0.000000 0.000000 1.613843 6 17 0 0.000000 0.000000 -1.613843 7 35 0 1.954979 -2.769886 0.000000 8 17 0 1.816140 2.638011 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6355598 0.2257793 0.1893342 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 828.2879401386 Hartrees. Warning! Br atom 3 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= 4241. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.27D-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:\3rd year labs inorganic\project\al2cl4br2_transbr_c2h.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) (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) = -2352.41566476 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0096 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4241. 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 -0.007871847 0.002695903 0.000000000 2 13 0.007871847 -0.002695903 0.000000000 3 35 0.001191703 -0.000431713 0.000000000 4 17 -0.000990006 -0.000746038 0.000000000 5 17 0.000000000 0.000000000 0.005845115 6 17 0.000000000 0.000000000 -0.005845115 7 35 -0.001191703 0.000431713 0.000000000 8 17 0.000990006 0.000746038 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.007871847 RMS 0.002979688 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004340994 RMS 0.001672550 Search for a local minimum. Step number 8 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 8 DE= -3.93D-03 DEPred=-3.43D-03 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 2.02D-01 DXNew= 2.4000D+00 6.0693D-01 Trust test= 1.15D+00 RLast= 2.02D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08711 0.08882 0.09781 0.10120 0.13980 Eigenvalues --- 0.15912 0.17063 0.17220 0.18207 0.18207 Eigenvalues --- 0.18257 0.18257 0.19879 0.20273 0.24502 Eigenvalues --- 2.52082 2.59345 2.84279 RFO step: Lambda=-6.64411412D-04 EMin= 8.71123906D-02 Quartic linear search produced a step of 0.29739. Iteration 1 RMS(Cart)= 0.01386677 RMS(Int)= 0.00010213 Iteration 2 RMS(Cart)= 0.00010144 RMS(Int)= 0.00002261 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002261 ClnCor: largest displacement from symmetrization is 3.50D-09 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.30812 -0.00078 0.01010 -0.02332 -0.01322 4.29490 R2 4.29069 0.00434 0.02531 0.02281 0.04812 4.33881 R3 4.29069 0.00434 0.02531 0.02281 0.04812 4.33881 R4 3.95571 0.00069 0.00152 -0.00064 0.00089 3.95660 R5 3.95571 0.00069 0.00152 -0.00064 0.00089 3.95660 R6 4.29069 0.00434 0.02531 0.02281 0.04812 4.33881 R7 4.29069 0.00434 0.02531 0.02281 0.04812 4.33881 R8 4.30812 -0.00078 0.01010 -0.02332 -0.01322 4.29490 A1 1.94105 -0.00061 -0.00300 -0.00357 -0.00661 1.93444 A2 1.94105 -0.00061 -0.00300 -0.00357 -0.00661 1.93444 A3 2.08084 0.00200 0.00117 0.02179 0.02293 2.10376 A4 1.58120 -0.00041 0.01363 -0.01904 -0.00543 1.57577 A5 1.92813 -0.00054 -0.00297 -0.00325 -0.00626 1.92187 A6 1.92813 -0.00054 -0.00297 -0.00325 -0.00626 1.92187 A7 1.92813 -0.00054 -0.00297 -0.00325 -0.00626 1.92187 A8 1.92813 -0.00054 -0.00297 -0.00325 -0.00626 1.92187 A9 2.08084 0.00200 0.00117 0.02179 0.02293 2.10376 A10 1.58120 -0.00041 0.01363 -0.01904 -0.00543 1.57577 A11 1.94105 -0.00061 -0.00300 -0.00357 -0.00661 1.93444 A12 1.94105 -0.00061 -0.00300 -0.00357 -0.00661 1.93444 A13 1.56039 0.00041 -0.01363 0.01904 0.00543 1.56582 A14 1.56039 0.00041 -0.01363 0.01904 0.00543 1.56582 D1 1.97384 -0.00094 0.00204 -0.01263 -0.01058 1.96326 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.95763 0.00083 -0.00188 0.01180 0.00991 -1.94773 D4 -1.97384 0.00094 -0.00204 0.01263 0.01058 -1.96326 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 1.95763 -0.00083 0.00188 -0.01180 -0.00991 1.94773 D7 -1.95763 0.00083 -0.00188 0.01180 0.00991 -1.94773 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 1.97384 -0.00094 0.00204 -0.01263 -0.01058 1.96326 D10 1.95763 -0.00083 0.00188 -0.01180 -0.00991 1.94773 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -1.97384 0.00094 -0.00204 0.01263 0.01058 -1.96326 Item Value Threshold Converged? Maximum Force 0.004341 0.000450 NO RMS Force 0.001673 0.000300 NO Maximum Displacement 0.037473 0.001800 NO RMS Displacement 0.013830 0.001200 NO Predicted change in Energy=-4.963425D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.443295 0.734566 0.000000 2 13 0 1.443295 -0.734566 0.000000 3 35 0 -3.354912 -0.494732 0.000000 4 17 0 1.523920 -2.826754 0.000000 5 17 0 0.000000 0.000000 1.627553 6 17 0 0.000000 0.000000 -1.627553 7 35 0 3.354912 0.494732 0.000000 8 17 0 -1.523920 2.826754 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.238942 0.000000 3 Br 2.272763 4.804197 0.000000 4 Cl 4.635447 2.093742 5.407526 0.000000 5 Cl 2.296000 2.296000 3.761532 3.600250 0.000000 6 Cl 2.296000 2.296000 3.761532 3.600250 3.255106 7 Br 4.804197 2.272763 6.782388 3.792730 3.761532 8 Cl 2.093742 4.635447 3.792730 6.422733 3.600250 6 7 8 6 Cl 0.000000 7 Br 3.761532 0.000000 8 Cl 3.600250 5.407526 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 1.619471 0.000000 2 13 0 0.000000 -1.619471 0.000000 3 35 0 -1.962645 2.765541 0.000000 4 17 0 -1.828017 -2.640308 0.000000 5 17 0 0.000000 0.000000 1.627553 6 17 0 0.000000 0.000000 -1.627553 7 35 0 1.962645 -2.765541 0.000000 8 17 0 1.828017 2.640308 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6275333 0.2253021 0.1887193 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 823.9377249265 Hartrees. Warning! Br atom 3 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= 5.58D-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:\3rd year labs inorganic\project\al2cl4br2_transbr_c2h.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000474 Ang= -0.05 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) = -2352.41624860 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0096 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 -0.000701073 0.000780227 0.000000000 2 13 0.000701073 -0.000780227 0.000000000 3 35 -0.000230143 -0.000718385 0.000000000 4 17 -0.000520527 -0.000161410 0.000000000 5 17 0.000000000 0.000000000 0.000067599 6 17 0.000000000 0.000000000 -0.000067599 7 35 0.000230143 0.000718385 0.000000000 8 17 0.000520527 0.000161410 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000780227 RMS 0.000405264 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000992346 RMS 0.000394563 Search for a local minimum. Step number 9 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 7 8 9 DE= -5.84D-04 DEPred=-4.96D-04 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 1.09D-01 DXNew= 2.4000D+00 3.2801D-01 Trust test= 1.18D+00 RLast= 1.09D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.07242 0.08882 0.09586 0.10120 0.13420 Eigenvalues --- 0.16014 0.17063 0.17179 0.18137 0.18137 Eigenvalues --- 0.18184 0.18184 0.19976 0.20335 0.25005 Eigenvalues --- 2.53244 2.59601 2.84279 RFO step: Lambda=-3.93568211D-05 EMin= 7.24185073D-02 Quartic linear search produced a step of 0.13881. Iteration 1 RMS(Cart)= 0.00529856 RMS(Int)= 0.00001917 Iteration 2 RMS(Cart)= 0.00001453 RMS(Int)= 0.00000999 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000999 ClnCor: largest displacement from symmetrization is 6.14D-09 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.29490 0.00058 -0.00183 0.00843 0.00659 4.30149 R2 4.33881 0.00019 0.00668 -0.00033 0.00635 4.34516 R3 4.33881 0.00019 0.00668 -0.00033 0.00635 4.34516 R4 3.95660 0.00014 0.00012 0.00026 0.00038 3.95698 R5 3.95660 0.00014 0.00012 0.00026 0.00038 3.95698 R6 4.33881 0.00019 0.00668 -0.00033 0.00635 4.34516 R7 4.33881 0.00019 0.00668 -0.00033 0.00635 4.34516 R8 4.29490 0.00058 -0.00183 0.00843 0.00659 4.30149 A1 1.93444 -0.00027 -0.00092 -0.00122 -0.00216 1.93228 A2 1.93444 -0.00027 -0.00092 -0.00122 -0.00216 1.93228 A3 2.10376 0.00099 0.00318 0.00601 0.00919 2.11296 A4 1.57577 -0.00026 -0.00075 -0.00370 -0.00446 1.57132 A5 1.92187 -0.00028 -0.00087 -0.00132 -0.00220 1.91966 A6 1.92187 -0.00028 -0.00087 -0.00132 -0.00220 1.91966 A7 1.92187 -0.00028 -0.00087 -0.00132 -0.00220 1.91966 A8 1.92187 -0.00028 -0.00087 -0.00132 -0.00220 1.91966 A9 2.10376 0.00099 0.00318 0.00601 0.00919 2.11296 A10 1.57577 -0.00026 -0.00075 -0.00370 -0.00446 1.57132 A11 1.93444 -0.00027 -0.00092 -0.00122 -0.00216 1.93228 A12 1.93444 -0.00027 -0.00092 -0.00122 -0.00216 1.93228 A13 1.56582 0.00026 0.00075 0.00370 0.00446 1.57028 A14 1.56582 0.00026 0.00075 0.00370 0.00446 1.57028 D1 1.96326 -0.00045 -0.00147 -0.00305 -0.00451 1.95875 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.94773 0.00044 0.00138 0.00308 0.00444 -1.94329 D4 -1.96326 0.00045 0.00147 0.00305 0.00451 -1.95875 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 1.94773 -0.00044 -0.00138 -0.00308 -0.00444 1.94329 D7 -1.94773 0.00044 0.00138 0.00308 0.00444 -1.94329 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 1.96326 -0.00045 -0.00147 -0.00305 -0.00451 1.95875 D10 1.94773 -0.00044 -0.00138 -0.00308 -0.00444 1.94329 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -1.96326 0.00045 0.00147 0.00305 0.00451 -1.95875 Item Value Threshold Converged? Maximum Force 0.000992 0.000450 NO RMS Force 0.000395 0.000300 NO Maximum Displacement 0.012859 0.001800 NO RMS Displacement 0.005296 0.001200 NO Predicted change in Energy=-2.746746D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.448389 0.737785 0.000000 2 13 0 1.448389 -0.737785 0.000000 3 35 0 -3.357683 -0.501537 0.000000 4 17 0 1.518694 -2.830548 0.000000 5 17 0 0.000000 0.000000 1.626316 6 17 0 0.000000 0.000000 -1.626316 7 35 0 3.357683 0.501537 0.000000 8 17 0 -1.518694 2.830548 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.250942 0.000000 3 Br 2.276252 4.811875 0.000000 4 Cl 4.640752 2.093943 5.404012 0.000000 5 Cl 2.299361 2.299361 3.764369 3.600464 0.000000 6 Cl 2.299361 2.299361 3.764369 3.600464 3.252632 7 Br 4.811875 2.276252 6.789867 3.805873 3.764369 8 Cl 2.093943 4.640752 3.805873 6.424464 3.600464 6 7 8 6 Cl 0.000000 7 Br 3.764369 0.000000 8 Cl 3.600464 5.404012 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 1.625471 0.000000 2 13 0 0.000000 -1.625471 0.000000 3 35 0 -1.970917 2.764247 0.000000 4 17 0 -1.832862 -2.638002 0.000000 5 17 0 0.000000 0.000000 1.626316 6 17 0 0.000000 0.000000 -1.626316 7 35 0 1.970917 -2.764247 0.000000 8 17 0 1.832862 2.638002 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6251499 0.2251202 0.1883364 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 823.2376568571 Hartrees. Warning! Br atom 3 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= 4229. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.66D-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:\3rd year labs inorganic\project\al2cl4br2_transbr_c2h.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000490 Ang= -0.06 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) = -2352.41627704 A.U. after 8 cycles NFock= 8 Conv=0.41D-08 -V/T= 2.0097 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4229. 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 -0.000230816 -0.000179061 0.000000000 2 13 0.000230816 0.000179061 0.000000000 3 35 0.000496140 0.000038137 0.000000000 4 17 -0.000234742 0.000054162 0.000000000 5 17 0.000000000 0.000000000 -0.000194020 6 17 0.000000000 0.000000000 0.000194020 7 35 -0.000496140 -0.000038137 0.000000000 8 17 0.000234742 -0.000054162 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000496140 RMS 0.000188995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000472387 RMS 0.000232022 Search for a local minimum. Step number 10 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 DE= -2.84D-05 DEPred=-2.75D-05 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 2.64D-02 DXNew= 2.4000D+00 7.9102D-02 Trust test= 1.04D+00 RLast= 2.64D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.05818 0.08882 0.10120 0.11805 0.13224 Eigenvalues --- 0.16108 0.17063 0.17147 0.18091 0.18091 Eigenvalues --- 0.18137 0.18137 0.20028 0.20368 0.25057 Eigenvalues --- 2.53658 2.59467 2.84279 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-4.12267070D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.01629 -0.01629 Iteration 1 RMS(Cart)= 0.00270836 RMS(Int)= 0.00000245 Iteration 2 RMS(Cart)= 0.00000253 RMS(Int)= 0.00000040 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000040 ClnCor: largest displacement from symmetrization is 8.19D-09 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.30149 -0.00044 0.00011 -0.00358 -0.00347 4.29802 R2 4.34516 -0.00026 0.00010 0.00014 0.00024 4.34541 R3 4.34516 -0.00026 0.00010 0.00014 0.00024 4.34541 R4 3.95698 -0.00006 0.00001 -0.00026 -0.00025 3.95673 R5 3.95698 -0.00006 0.00001 -0.00026 -0.00025 3.95673 R6 4.34516 -0.00026 0.00010 0.00014 0.00024 4.34541 R7 4.34516 -0.00026 0.00010 0.00014 0.00024 4.34541 R8 4.30149 -0.00044 0.00011 -0.00358 -0.00347 4.29802 A1 1.93228 -0.00022 -0.00004 -0.00129 -0.00132 1.93096 A2 1.93228 -0.00022 -0.00004 -0.00129 -0.00132 1.93096 A3 2.11296 0.00047 0.00015 0.00345 0.00360 2.11656 A4 1.57132 0.00024 -0.00007 0.00016 0.00009 1.57141 A5 1.91966 -0.00018 -0.00004 -0.00104 -0.00108 1.91859 A6 1.91966 -0.00018 -0.00004 -0.00104 -0.00108 1.91859 A7 1.91966 -0.00018 -0.00004 -0.00104 -0.00108 1.91859 A8 1.91966 -0.00018 -0.00004 -0.00104 -0.00108 1.91859 A9 2.11296 0.00047 0.00015 0.00345 0.00360 2.11656 A10 1.57132 0.00024 -0.00007 0.00016 0.00009 1.57141 A11 1.93228 -0.00022 -0.00004 -0.00129 -0.00132 1.93096 A12 1.93228 -0.00022 -0.00004 -0.00129 -0.00132 1.93096 A13 1.57028 -0.00024 0.00007 -0.00016 -0.00009 1.57018 A14 1.57028 -0.00024 0.00007 -0.00016 -0.00009 1.57018 D1 1.95875 -0.00017 -0.00007 -0.00152 -0.00159 1.95716 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.94329 0.00012 0.00007 0.00120 0.00127 -1.94201 D4 -1.95875 0.00017 0.00007 0.00152 0.00159 -1.95716 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 1.94329 -0.00012 -0.00007 -0.00120 -0.00127 1.94201 D7 -1.94329 0.00012 0.00007 0.00120 0.00127 -1.94201 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 1.95875 -0.00017 -0.00007 -0.00152 -0.00159 1.95716 D10 1.94329 -0.00012 -0.00007 -0.00120 -0.00127 1.94201 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -1.95875 0.00017 0.00007 0.00152 0.00159 -1.95716 Item Value Threshold Converged? Maximum Force 0.000472 0.000450 NO RMS Force 0.000232 0.000300 YES Maximum Displacement 0.007480 0.001800 NO RMS Displacement 0.002708 0.001200 NO Predicted change in Energy=-4.981425D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.448346 0.737905 0.000000 2 13 0 1.448346 -0.737905 0.000000 3 35 0 -3.353724 -0.504067 0.000000 4 17 0 1.515119 -2.830651 0.000000 5 17 0 0.000000 0.000000 1.626482 6 17 0 0.000000 0.000000 -1.626482 7 35 0 3.353724 0.504067 0.000000 8 17 0 -1.515119 2.830651 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.250975 0.000000 3 Br 2.274415 4.807760 0.000000 4 Cl 4.638612 2.093810 5.396168 0.000000 5 Cl 2.299490 2.299490 3.761249 3.599113 0.000000 6 Cl 2.299490 2.299490 3.761249 3.599113 3.252964 7 Br 4.807760 2.274415 6.782787 3.807993 3.761249 8 Cl 2.093810 4.638612 3.807993 6.421268 3.599113 6 7 8 6 Cl 0.000000 7 Br 3.761249 0.000000 8 Cl 3.599113 5.396168 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 1.625487 0.000000 2 13 0 0.000000 -1.625487 0.000000 3 35 0 -1.971590 2.759418 0.000000 4 17 0 -1.834370 -2.635006 0.000000 5 17 0 0.000000 0.000000 1.626482 6 17 0 0.000000 0.000000 -1.626482 7 35 0 1.971590 -2.759418 0.000000 8 17 0 1.834370 2.635006 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6246194 0.2256346 0.1886532 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 823.4534460728 Hartrees. Warning! Br atom 3 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= 5.66D-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:\3rd year labs inorganic\project\al2cl4br2_transbr_c2h.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000194 Ang= -0.02 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) = -2352.41628379 A.U. after 7 cycles NFock= 7 Conv=0.45D-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 0.000273201 -0.000063814 0.000000000 2 13 -0.000273201 0.000063814 0.000000000 3 35 0.000044252 -0.000124557 0.000000000 4 17 -0.000133080 0.000009424 0.000000000 5 17 0.000000000 0.000000000 -0.000178419 6 17 0.000000000 0.000000000 0.000178419 7 35 -0.000044252 0.000124557 0.000000000 8 17 0.000133080 -0.000009424 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000273201 RMS 0.000110233 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000263298 RMS 0.000145716 Search for a local minimum. Step number 11 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 DE= -6.75D-06 DEPred=-4.98D-06 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 8.87D-03 DXNew= 2.4000D+00 2.6609D-02 Trust test= 1.35D+00 RLast= 8.87D-03 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.05731 0.08882 0.10120 0.11450 0.13614 Eigenvalues --- 0.15689 0.16695 0.17063 0.17615 0.18088 Eigenvalues --- 0.18088 0.18133 0.18133 0.20037 0.20374 Eigenvalues --- 2.53694 2.59474 2.84279 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 RFO step: Lambda=-2.11042046D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.54899 -0.51881 -0.03018 Iteration 1 RMS(Cart)= 0.00348336 RMS(Int)= 0.00000232 Iteration 2 RMS(Cart)= 0.00000231 RMS(Int)= 0.00000034 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000034 ClnCor: largest displacement from symmetrization is 2.02D-08 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.29802 0.00003 -0.00171 0.00150 -0.00021 4.29781 R2 4.34541 -0.00024 0.00033 -0.00180 -0.00148 4.34393 R3 4.34541 -0.00024 0.00033 -0.00180 -0.00148 4.34393 R4 3.95673 -0.00002 -0.00013 0.00015 0.00002 3.95675 R5 3.95673 -0.00002 -0.00013 0.00015 0.00002 3.95675 R6 4.34541 -0.00024 0.00033 -0.00180 -0.00148 4.34393 R7 4.34541 -0.00024 0.00033 -0.00180 -0.00148 4.34393 R8 4.29802 0.00003 -0.00171 0.00150 -0.00021 4.29781 A1 1.93096 -0.00014 -0.00079 -0.00074 -0.00153 1.92943 A2 1.93096 -0.00014 -0.00079 -0.00074 -0.00153 1.92943 A3 2.11656 0.00026 0.00225 0.00132 0.00358 2.12013 A4 1.57141 0.00022 -0.00008 0.00122 0.00113 1.57254 A5 1.91859 -0.00012 -0.00066 -0.00058 -0.00124 1.91735 A6 1.91859 -0.00012 -0.00066 -0.00058 -0.00124 1.91735 A7 1.91859 -0.00012 -0.00066 -0.00058 -0.00124 1.91735 A8 1.91859 -0.00012 -0.00066 -0.00058 -0.00124 1.91735 A9 2.11656 0.00026 0.00225 0.00132 0.00358 2.12013 A10 1.57141 0.00022 -0.00008 0.00122 0.00113 1.57254 A11 1.93096 -0.00014 -0.00079 -0.00074 -0.00153 1.92943 A12 1.93096 -0.00014 -0.00079 -0.00074 -0.00153 1.92943 A13 1.57018 -0.00022 0.00008 -0.00122 -0.00113 1.56905 A14 1.57018 -0.00022 0.00008 -0.00122 -0.00113 1.56905 D1 1.95716 -0.00008 -0.00101 -0.00041 -0.00142 1.95573 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.94201 0.00006 0.00083 0.00023 0.00106 -1.94095 D4 -1.95716 0.00008 0.00101 0.00041 0.00142 -1.95573 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 1.94201 -0.00006 -0.00083 -0.00023 -0.00106 1.94095 D7 -1.94201 0.00006 0.00083 0.00023 0.00106 -1.94095 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 1.95716 -0.00008 -0.00101 -0.00041 -0.00142 1.95573 D10 1.94201 -0.00006 -0.00083 -0.00023 -0.00106 1.94095 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -1.95716 0.00008 0.00101 0.00041 0.00142 -1.95573 Item Value Threshold Converged? Maximum Force 0.000263 0.000450 YES RMS Force 0.000146 0.000300 YES Maximum Displacement 0.009711 0.001800 NO RMS Displacement 0.003484 0.001200 NO Predicted change in Energy=-3.214610D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.446891 0.737512 0.000000 2 13 0 1.446891 -0.737512 0.000000 3 35 0 -3.349917 -0.507861 0.000000 4 17 0 1.509980 -2.830382 0.000000 5 17 0 0.000000 0.000000 1.626849 6 17 0 0.000000 0.000000 -1.626849 7 35 0 3.349917 0.507861 0.000000 8 17 0 -1.509980 2.830382 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.248025 0.000000 3 Br 2.274305 4.802302 0.000000 4 Cl 4.633892 2.093821 5.386345 0.000000 5 Cl 2.298707 2.298707 3.758524 3.596908 0.000000 6 Cl 2.298707 2.298707 3.758524 3.596908 3.253698 7 Br 4.802302 2.274305 6.776391 3.811723 3.758524 8 Cl 2.093821 4.633892 3.811723 6.415951 3.596908 6 7 8 6 Cl 0.000000 7 Br 3.758524 0.000000 8 Cl 3.596908 5.386345 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 1.624013 0.000000 2 13 0 0.000000 -1.624013 0.000000 3 35 0 -1.973768 2.753926 0.000000 4 17 0 -1.835962 -2.630656 0.000000 5 17 0 0.000000 0.000000 1.626849 6 17 0 0.000000 0.000000 -1.626849 7 35 0 1.973768 -2.753926 0.000000 8 17 0 1.835962 2.630656 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6239373 0.2261994 0.1889971 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 823.7989309126 Hartrees. Warning! Br atom 3 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= 5.63D-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:\3rd year labs inorganic\project\al2cl4br2_transbr_c2h.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000313 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) = -2352.41628770 A.U. after 7 cycles NFock= 7 Conv=0.72D-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 0.000212527 -0.000013946 0.000000000 2 13 -0.000212527 0.000013946 0.000000000 3 35 -0.000046435 -0.000048598 0.000000000 4 17 -0.000018334 0.000011798 0.000000000 5 17 0.000000000 0.000000000 -0.000059951 6 17 0.000000000 0.000000000 0.000059951 7 35 0.000046435 0.000048598 0.000000000 8 17 0.000018334 -0.000011798 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000212527 RMS 0.000067051 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000094949 RMS 0.000050971 Search for a local minimum. Step number 12 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 DE= -3.91D-06 DEPred=-3.21D-06 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 8.23D-03 DXNew= 2.4000D+00 2.4686D-02 Trust test= 1.22D+00 RLast= 8.23D-03 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.05966 0.08840 0.08882 0.10120 0.13843 Eigenvalues --- 0.14228 0.16219 0.17063 0.17457 0.18094 Eigenvalues --- 0.18094 0.18137 0.18137 0.20040 0.20377 Eigenvalues --- 2.53652 2.59509 2.84279 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 RFO step: Lambda=-2.79381024D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.54726 -0.84159 0.24101 0.05332 Iteration 1 RMS(Cart)= 0.00112537 RMS(Int)= 0.00000089 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000087 ClnCor: largest displacement from symmetrization is 9.15D-09 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.29781 0.00007 0.00056 0.00002 0.00058 4.29839 R2 4.34393 -0.00009 -0.00122 0.00006 -0.00116 4.34277 R3 4.34393 -0.00009 -0.00122 0.00006 -0.00116 4.34277 R4 3.95675 -0.00001 0.00006 -0.00010 -0.00003 3.95671 R5 3.95675 -0.00001 0.00006 -0.00010 -0.00003 3.95671 R6 4.34393 -0.00009 -0.00122 0.00006 -0.00116 4.34277 R7 4.34393 -0.00009 -0.00122 0.00006 -0.00116 4.34277 R8 4.29781 0.00007 0.00056 0.00002 0.00058 4.29839 A1 1.92943 -0.00003 -0.00033 -0.00003 -0.00037 1.92907 A2 1.92943 -0.00003 -0.00033 -0.00003 -0.00037 1.92907 A3 2.12013 0.00003 0.00041 0.00001 0.00041 2.12055 A4 1.57254 0.00009 0.00083 0.00005 0.00088 1.57342 A5 1.91735 -0.00002 -0.00024 0.00001 -0.00023 1.91712 A6 1.91735 -0.00002 -0.00024 0.00001 -0.00023 1.91712 A7 1.91735 -0.00002 -0.00024 0.00001 -0.00023 1.91712 A8 1.91735 -0.00002 -0.00024 0.00001 -0.00023 1.91712 A9 2.12013 0.00003 0.00041 0.00001 0.00041 2.12055 A10 1.57254 0.00009 0.00083 0.00005 0.00088 1.57342 A11 1.92943 -0.00003 -0.00033 -0.00003 -0.00037 1.92907 A12 1.92943 -0.00003 -0.00033 -0.00003 -0.00037 1.92907 A13 1.56905 -0.00009 -0.00083 -0.00005 -0.00088 1.56817 A14 1.56905 -0.00009 -0.00083 -0.00005 -0.00088 1.56817 D1 1.95573 0.00000 -0.00007 -0.00002 -0.00009 1.95564 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.94095 -0.00001 -0.00003 -0.00003 -0.00006 -1.94101 D4 -1.95573 0.00000 0.00007 0.00002 0.00009 -1.95564 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 1.94095 0.00001 0.00003 0.00003 0.00006 1.94101 D7 -1.94095 -0.00001 -0.00003 -0.00003 -0.00006 -1.94101 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 1.95573 0.00000 -0.00007 -0.00002 -0.00009 1.95564 D10 1.94095 0.00001 0.00003 0.00003 0.00006 1.94101 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -1.95573 0.00000 0.00007 0.00002 0.00009 -1.95564 Item Value Threshold Converged? Maximum Force 0.000095 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.002832 0.001800 NO RMS Displacement 0.001125 0.001200 YES Predicted change in Energy=-4.442804D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.445801 0.737113 0.000000 2 13 0 1.445801 -0.737113 0.000000 3 35 0 -3.348810 -0.508845 0.000000 4 17 0 1.508482 -2.829978 0.000000 5 17 0 0.000000 0.000000 1.627132 6 17 0 0.000000 0.000000 -1.627132 7 35 0 3.348810 0.508845 0.000000 8 17 0 -1.508482 2.829978 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245722 0.000000 3 Br 2.274611 4.800042 0.000000 4 Cl 4.631623 2.093803 5.383395 0.000000 5 Cl 2.298094 2.298094 3.757793 3.596088 0.000000 6 Cl 2.298094 2.298094 3.757793 3.596088 3.254263 7 Br 4.800042 2.274611 6.774497 3.812420 3.757793 8 Cl 2.093803 4.631623 3.812420 6.413827 3.596088 6 7 8 6 Cl 0.000000 7 Br 3.757793 0.000000 8 Cl 3.596088 5.383395 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 1.622861 0.000000 2 13 0 0.000000 -1.622861 0.000000 3 35 0 -1.974378 2.752323 0.000000 4 17 0 -1.836056 -2.629295 0.000000 5 17 0 0.000000 0.000000 1.627132 6 17 0 0.000000 0.000000 -1.627132 7 35 0 1.974378 -2.752323 0.000000 8 17 0 1.836056 2.629295 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6238385 0.2263706 0.1891167 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 823.9615927629 Hartrees. Warning! Br atom 3 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= 5.62D-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:\3rd year labs inorganic\project\al2cl4br2_transbr_c2h.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000101 Ang= -0.01 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) = -2352.41628816 A.U. after 7 cycles NFock= 7 Conv=0.18D-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 0.000005389 0.000010769 0.000000000 2 13 -0.000005389 -0.000010769 0.000000000 3 35 0.000000386 0.000002658 0.000000000 4 17 -0.000000604 -0.000000960 0.000000000 5 17 0.000000000 0.000000000 0.000001389 6 17 0.000000000 0.000000000 -0.000001389 7 35 -0.000000386 -0.000002658 0.000000000 8 17 0.000000604 0.000000960 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010769 RMS 0.000003599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004260 RMS 0.000002450 Search for a local minimum. Step number 13 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 DE= -4.61D-07 DEPred=-4.44D-07 R= 1.04D+00 Trust test= 1.04D+00 RLast= 3.21D-03 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.05871 0.08597 0.08882 0.10120 0.13580 Eigenvalues --- 0.14059 0.16361 0.17063 0.17452 0.18101 Eigenvalues --- 0.18101 0.18143 0.18143 0.20036 0.20374 Eigenvalues --- 2.53595 2.59537 2.84279 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.10798 -0.16766 0.09139 -0.02646 -0.00526 Iteration 1 RMS(Cart)= 0.00002371 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 ClnCor: largest displacement from symmetrization is 5.81D-09 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.29839 0.00000 0.00000 0.00000 0.00000 4.29839 R2 4.34277 0.00000 0.00000 0.00000 0.00000 4.34277 R3 4.34277 0.00000 0.00000 0.00000 0.00000 4.34277 R4 3.95671 0.00000 -0.00001 0.00001 -0.00001 3.95671 R5 3.95671 0.00000 -0.00001 0.00001 -0.00001 3.95671 R6 4.34277 0.00000 0.00000 0.00000 0.00000 4.34277 R7 4.34277 0.00000 0.00000 0.00000 0.00000 4.34277 R8 4.29839 0.00000 0.00000 0.00000 0.00000 4.29839 A1 1.92907 0.00000 0.00000 -0.00002 -0.00002 1.92904 A2 1.92907 0.00000 0.00000 -0.00002 -0.00002 1.92904 A3 2.12055 0.00000 -0.00001 0.00000 -0.00001 2.12054 A4 1.57342 0.00000 0.00001 0.00000 0.00001 1.57343 A5 1.91712 0.00000 0.00000 0.00002 0.00002 1.91714 A6 1.91712 0.00000 0.00000 0.00002 0.00002 1.91714 A7 1.91712 0.00000 0.00000 0.00002 0.00002 1.91714 A8 1.91712 0.00000 0.00000 0.00002 0.00002 1.91714 A9 2.12055 0.00000 -0.00001 0.00000 -0.00001 2.12054 A10 1.57342 0.00000 0.00001 0.00000 0.00001 1.57343 A11 1.92907 0.00000 0.00000 -0.00002 -0.00002 1.92904 A12 1.92907 0.00000 0.00000 -0.00002 -0.00002 1.92904 A13 1.56817 0.00000 -0.00001 0.00000 -0.00001 1.56816 A14 1.56817 0.00000 -0.00001 0.00000 -0.00001 1.56816 D1 1.95564 0.00000 0.00000 -0.00002 -0.00002 1.95562 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.94101 0.00000 -0.00001 -0.00002 -0.00003 -1.94104 D4 -1.95564 0.00000 0.00000 0.00002 0.00002 -1.95562 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 1.94101 0.00000 0.00001 0.00002 0.00003 1.94104 D7 -1.94101 0.00000 -0.00001 -0.00002 -0.00003 -1.94104 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 1.95564 0.00000 0.00000 -0.00002 -0.00002 1.95562 D10 1.94101 0.00000 0.00001 0.00002 0.00003 1.94104 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -1.95564 0.00000 0.00000 0.00002 0.00002 -1.95562 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000055 0.001800 YES RMS Displacement 0.000024 0.001200 YES Predicted change in Energy=-6.297488D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.2746 -DE/DX = 0.0 ! ! R2 R(1,5) 2.2981 -DE/DX = 0.0 ! ! R3 R(1,6) 2.2981 -DE/DX = 0.0 ! ! R4 R(1,8) 2.0938 -DE/DX = 0.0 ! ! R5 R(2,4) 2.0938 -DE/DX = 0.0 ! ! R6 R(2,5) 2.2981 -DE/DX = 0.0 ! ! R7 R(2,6) 2.2981 -DE/DX = 0.0 ! ! R8 R(2,7) 2.2746 -DE/DX = 0.0 ! ! A1 A(3,1,5) 110.5273 -DE/DX = 0.0 ! ! A2 A(3,1,6) 110.5273 -DE/DX = 0.0 ! ! A3 A(3,1,8) 121.4985 -DE/DX = 0.0 ! ! A4 A(5,1,6) 90.1506 -DE/DX = 0.0 ! ! A5 A(5,1,8) 109.8428 -DE/DX = 0.0 ! ! A6 A(6,1,8) 109.8428 -DE/DX = 0.0 ! ! A7 A(4,2,5) 109.8428 -DE/DX = 0.0 ! ! A8 A(4,2,6) 109.8428 -DE/DX = 0.0 ! ! A9 A(4,2,7) 121.4985 -DE/DX = 0.0 ! ! A10 A(5,2,6) 90.1506 -DE/DX = 0.0 ! ! A11 A(5,2,7) 110.5273 -DE/DX = 0.0 ! ! A12 A(6,2,7) 110.5273 -DE/DX = 0.0 ! ! A13 A(1,5,2) 89.8494 -DE/DX = 0.0 ! ! A14 A(1,6,2) 89.8494 -DE/DX = 0.0 ! ! D1 D(3,1,5,2) 112.0498 -DE/DX = 0.0 ! ! D2 D(6,1,5,2) 0.0 -DE/DX = 0.0 ! ! D3 D(8,1,5,2) -111.2117 -DE/DX = 0.0 ! ! D4 D(3,1,6,2) -112.0498 -DE/DX = 0.0 ! ! D5 D(5,1,6,2) 0.0 -DE/DX = 0.0 ! ! D6 D(8,1,6,2) 111.2117 -DE/DX = 0.0 ! ! D7 D(4,2,5,1) -111.2117 -DE/DX = 0.0 ! ! D8 D(6,2,5,1) 0.0 -DE/DX = 0.0 ! ! D9 D(7,2,5,1) 112.0498 -DE/DX = 0.0 ! ! D10 D(4,2,6,1) 111.2117 -DE/DX = 0.0 ! ! D11 D(5,2,6,1) 0.0 -DE/DX = 0.0 ! ! D12 D(7,2,6,1) -112.0498 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.445801 0.737113 0.000000 2 13 0 1.445801 -0.737113 0.000000 3 35 0 -3.348810 -0.508845 0.000000 4 17 0 1.508482 -2.829978 0.000000 5 17 0 0.000000 0.000000 1.627132 6 17 0 0.000000 0.000000 -1.627132 7 35 0 3.348810 0.508845 0.000000 8 17 0 -1.508482 2.829978 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245722 0.000000 3 Br 2.274611 4.800042 0.000000 4 Cl 4.631623 2.093803 5.383395 0.000000 5 Cl 2.298094 2.298094 3.757793 3.596088 0.000000 6 Cl 2.298094 2.298094 3.757793 3.596088 3.254263 7 Br 4.800042 2.274611 6.774497 3.812420 3.757793 8 Cl 2.093803 4.631623 3.812420 6.413827 3.596088 6 7 8 6 Cl 0.000000 7 Br 3.757793 0.000000 8 Cl 3.596088 5.383395 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 1.622861 0.000000 2 13 0 0.000000 -1.622861 0.000000 3 35 0 -1.974378 2.752323 0.000000 4 17 0 -1.836056 -2.629295 0.000000 5 17 0 0.000000 0.000000 1.627132 6 17 0 0.000000 0.000000 -1.627132 7 35 0 1.974378 -2.752323 0.000000 8 17 0 1.836056 2.629295 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6238385 0.2263706 0.1891167 ********************************************************************** 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 -- -101.59181-101.59179-101.53722-101.53721 -56.16347 Alpha occ. eigenvalues -- -56.16345 -9.52755 -9.52749 -9.47098 -9.47096 Alpha occ. eigenvalues -- -7.28552 -7.28550 -7.28464 -7.28463 -7.28121 Alpha occ. eigenvalues -- -7.28118 -7.23060 -7.23060 -7.22594 -7.22594 Alpha occ. eigenvalues -- -7.22573 -7.22572 -4.25131 -4.25129 -2.80530 Alpha occ. eigenvalues -- -2.80529 -2.80451 -2.80447 -2.80280 -2.80279 Alpha occ. eigenvalues -- -0.91066 -0.88775 -0.83728 -0.83554 -0.78032 Alpha occ. eigenvalues -- -0.77931 -0.51124 -0.50845 -0.46393 -0.43351 Alpha occ. eigenvalues -- -0.42998 -0.41233 -0.40893 -0.40140 -0.38861 Alpha occ. eigenvalues -- -0.37180 -0.35664 -0.35272 -0.34932 -0.34824 Alpha occ. eigenvalues -- -0.32585 -0.32054 -0.32037 -0.31846 Alpha virt. eigenvalues -- -0.06385 -0.04767 -0.03208 0.01406 0.01980 Alpha virt. eigenvalues -- 0.02804 0.03043 0.05053 0.08433 0.11547 Alpha virt. eigenvalues -- 0.13244 0.14618 0.15185 0.16964 0.18325 Alpha virt. eigenvalues -- 0.19611 0.27903 0.32944 0.33019 0.33247 Alpha virt. eigenvalues -- 0.33675 0.35197 0.37258 0.37425 0.37833 Alpha virt. eigenvalues -- 0.41235 0.43371 0.44136 0.47423 0.47873 Alpha virt. eigenvalues -- 0.49370 0.52519 0.53266 0.53314 0.53587 Alpha virt. eigenvalues -- 0.54345 0.55203 0.55379 0.58849 0.61790 Alpha virt. eigenvalues -- 0.61936 0.63476 0.63953 0.64566 0.64676 Alpha virt. eigenvalues -- 0.67049 0.68880 0.74326 0.79837 0.80542 Alpha virt. eigenvalues -- 0.81855 0.84459 0.84683 0.84806 0.85499 Alpha virt. eigenvalues -- 0.85653 0.86736 0.89815 0.95094 0.95467 Alpha virt. eigenvalues -- 0.96897 0.97994 1.05162 1.06564 1.09203 Alpha virt. eigenvalues -- 1.14468 1.25525 1.25846 19.29767 19.40988 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.291057 -0.044125 0.448364 -0.004641 0.199175 0.199175 2 Al -0.044125 11.291057 -0.001693 0.419888 0.199175 0.199175 3 Br 0.448364 -0.001693 6.756412 0.000002 -0.017994 -0.017994 4 Cl -0.004641 0.419888 0.000002 16.823075 -0.018518 -0.018518 5 Cl 0.199175 0.199175 -0.017994 -0.018518 16.883809 -0.050068 6 Cl 0.199175 0.199175 -0.017994 -0.018518 -0.050068 16.883809 7 Br -0.001693 0.448364 -0.000003 -0.017323 -0.017994 -0.017994 8 Cl 0.419888 -0.004641 -0.017323 -0.000003 -0.018518 -0.018518 7 8 1 Al -0.001693 0.419888 2 Al 0.448364 -0.004641 3 Br -0.000003 -0.017323 4 Cl -0.017323 -0.000003 5 Cl -0.017994 -0.018518 6 Cl -0.017994 -0.018518 7 Br 6.756412 0.000002 8 Cl 0.000002 16.823075 Mulliken charges: 1 1 Al 0.492799 2 Al 0.492799 3 Br -0.149772 4 Cl -0.183962 5 Cl -0.159065 6 Cl -0.159065 7 Br -0.149772 8 Cl -0.183962 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.492799 2 Al 0.492799 3 Br -0.149772 4 Cl -0.183962 5 Cl -0.159065 6 Cl -0.159065 7 Br -0.149772 8 Cl -0.183962 Electronic spatial extent (au): = 2636.9309 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= -114.6709 YY= -116.8649 ZZ= -102.9064 XY= 0.5827 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1902 YY= -5.3842 ZZ= 8.5743 XY= 0.5827 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= -1362.5609 YYYY= -3095.7496 ZZZZ= -521.3166 XXXY= 130.7345 XXXZ= 0.0000 YYYX= 137.6163 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -757.6093 XXZZ= -322.3064 YYZZ= -572.4474 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 45.7141 N-N= 8.239615927629D+02 E-N=-7.231351809237D+03 KE= 2.329924624739D+03 Symmetry AG KE= 1.006872181588D+03 Symmetry BG KE= 1.577374232021D+02 Symmetry AU KE= 4.362807868421D+02 Symmetry BU KE= 7.290342331064D+02 1|1| IMPERIAL COLLEGE-CHWS-283|FOpt|RB3LYP|Gen|Al2Br2Cl4|SK5812|17-Oct -2014|0||# opt b3lyp/gen geom=connectivity pseudo=read gfinput||al2cl4 br2_transbr_c2h||0,1|Al,-1.4458013598,0.737113388,0.|Al,1.4458013598,- 0.737113388,0.|Br,-3.3488100819,-0.5088448334,0.|Cl,1.5084817683,-2.82 99781266,0.|Cl,0.,0.,1.6271317298|Cl,0.,0.,-1.6271317298|Br,3.34881008 19,0.5088448334,0.|Cl,-1.5084817683,2.8299781266,0.||Version=EM64W-G09 RevD.01|State=1-AG|HF=-2352.4162882|RMSD=1.780e-009|RMSF=3.599e-006|Di pole=0.,0.,0.|Quadrupole=-4.017062,-2.3577331,6.3747951,0.4055984,0.,0 .|PG=C02H [C2(Cl1.Cl1),SGH(Al2Br2Cl2)]||@ HE WHO LOVES TO READ, AND KNOWS HOW TO REFLECT, HAS LAID BY A PERPETUAL FEAST FOR HIS OLD AGE. -- UNCLE ESEK, "SCRIBNER'S MONTHLY", SEPT. 1880 Job cpu time: 0 days 0 hours 1 minutes 59.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 17 19:00:21 2014.