Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2940. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 18-Nov-2013 ****************************************** %chk=H:\Comp lab - inorganic\Part 2\SB_3_opt.chk Default route: MaxDisk=10GB ----------------------------------------------------- # opt b3lyp/gen geom=connectivity pseudo=read gfinput ----------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,71=1,74=-5,82=7/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------- Isomer 3 optimization --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 0. 1.7078 0.48312 Al 0. -1.7078 0.48312 Cl 0. -2.81787 2.42872 Cl 0. 2.81787 2.42872 Cl -1.44949 0. 0.48298 Cl 1.44949 0. 0.48298 Br 0. 2.89265 -1.59251 Br 0. -2.89265 -1.59251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 2.24 estimate D2E/DX2 ! ! R2 R(1,5) 2.24 estimate D2E/DX2 ! ! R3 R(1,6) 2.24 estimate D2E/DX2 ! ! R4 R(1,7) 2.39 estimate D2E/DX2 ! ! R5 R(2,3) 2.24 estimate D2E/DX2 ! ! R6 R(2,5) 2.24 estimate D2E/DX2 ! ! R7 R(2,6) 2.24 estimate D2E/DX2 ! ! R8 R(2,8) 2.39 estimate D2E/DX2 ! ! A1 A(4,1,5) 112.2024 estimate D2E/DX2 ! ! A2 A(4,1,6) 112.2024 estimate D2E/DX2 ! ! A3 A(4,1,7) 120.5734 estimate D2E/DX2 ! ! A4 A(5,1,6) 80.6457 estimate D2E/DX2 ! ! A5 A(5,1,7) 112.2046 estimate D2E/DX2 ! ! A6 A(6,1,7) 112.2046 estimate D2E/DX2 ! ! A7 A(3,2,5) 112.2024 estimate D2E/DX2 ! ! A8 A(3,2,6) 112.2024 estimate D2E/DX2 ! ! A9 A(3,2,8) 120.5734 estimate D2E/DX2 ! ! A10 A(5,2,6) 80.6457 estimate D2E/DX2 ! ! A11 A(5,2,8) 112.2046 estimate D2E/DX2 ! ! A12 A(6,2,8) 112.2046 estimate D2E/DX2 ! ! A13 A(1,5,2) 99.3543 estimate D2E/DX2 ! ! A14 A(1,6,2) 99.3543 estimate D2E/DX2 ! ! D1 D(4,1,5,2) -110.2606 estimate D2E/DX2 ! ! D2 D(6,1,5,2) 0.0072 estimate D2E/DX2 ! ! D3 D(7,1,5,2) 110.2773 estimate D2E/DX2 ! ! D4 D(4,1,6,2) 110.2606 estimate D2E/DX2 ! ! D5 D(5,1,6,2) -0.0072 estimate D2E/DX2 ! ! D6 D(7,1,6,2) -110.2773 estimate D2E/DX2 ! ! D7 D(3,2,5,1) 110.2606 estimate D2E/DX2 ! ! D8 D(6,2,5,1) -0.0072 estimate D2E/DX2 ! ! D9 D(8,2,5,1) -110.2773 estimate D2E/DX2 ! ! D10 D(3,2,6,1) -110.2606 estimate D2E/DX2 ! ! D11 D(5,2,6,1) 0.0072 estimate D2E/DX2 ! ! D12 D(8,2,6,1) 110.2773 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 44 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.707799 0.483121 2 13 0 0.000000 -1.707799 0.483121 3 17 0 0.000000 -2.817869 2.428718 4 17 0 0.000000 2.817869 2.428718 5 17 0 -1.449491 0.000000 0.482983 6 17 0 1.449491 0.000000 0.482983 7 35 0 0.000000 2.892651 -1.592505 8 35 0 0.000000 -2.892651 -1.592505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.415598 0.000000 3 Cl 4.926156 2.240000 0.000000 4 Cl 2.240000 4.926156 5.635737 0.000000 5 Cl 2.240000 2.240000 3.718506 3.718506 0.000000 6 Cl 2.240000 2.240000 3.718506 3.718506 2.898981 7 Br 2.390000 5.047015 6.984287 4.021918 3.843970 8 Br 5.047015 2.390000 4.021918 6.984287 3.843970 6 7 8 6 Cl 0.000000 7 Br 3.843970 0.000000 8 Br 3.843970 5.785302 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.707799 0.482611 2 13 0 0.000000 -1.707799 0.482611 3 17 0 0.000000 -2.817869 2.428208 4 17 0 0.000000 2.817869 2.428208 5 17 0 -1.449491 0.000000 0.482473 6 17 0 1.449491 0.000000 0.482473 7 35 0 0.000000 2.892651 -1.593015 8 35 0 0.000000 -2.892651 -1.593015 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5118577 0.2317883 0.1758569 General basis read from cards: (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 13 No pseudopotential on this center. 2 13 No pseudopotential on this center. 3 17 No pseudopotential on this center. 4 17 No pseudopotential on this center. 5 17 No pseudopotential on this center. 6 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 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 ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 6 0 S 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 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 **** There are 48 symmetry adapted cartesian basis functions of A1 symmetry. There are 17 symmetry adapted cartesian basis functions of A2 symmetry. There are 26 symmetry adapted cartesian basis functions of B1 symmetry. There are 39 symmetry adapted cartesian basis functions of B2 symmetry. There are 45 symmetry adapted basis functions of A1 symmetry. There are 17 symmetry adapted basis functions of A2 symmetry. There are 25 symmetry adapted basis functions of B1 symmetry. There are 37 symmetry adapted basis functions of B2 symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 810.0537559441 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 690 LenP2D= 4150. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 7.70D-03 NBF= 45 17 25 37 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 45 17 25 37 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 (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (A1) (B1) (A1) (B1) (A1) (B2) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (A1) (B2) (B2) (A1) (B1) (B1) (A1) (B2) (A2) (A2) (B1) (B2) (B1) (A1) Virtual (A1) (B2) (B1) (B2) (A2) (B2) (A1) (A1) (A1) (B2) (A1) (B1) (A2) (B2) (B2) (A1) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (B1) (A2) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (B1) (B1) (A1) (A2) (B1) (B2) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (B1) (B2) (A2) (A1) (B2) (B1) (B1) (A2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B2) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=37734152. 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) = -2352.38667508 A.U. after 12 cycles NFock= 12 Conv=0.53D-08 -V/T= 2.0098 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (A1) (B1) (A1) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (A1) (B1) (B2) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (A2) (B2) (A1) Virtual (A1) (B2) (B1) (B2) (A2) (B2) (A1) (A1) (A1) (B2) (A2) (A1) (B1) (B2) (B2) (A1) (A1) (A2) (B1) (A1) (B2) (A1) (B1) (A2) (B2) (B2) (A1) (B1) (A1) (A2) (B1) (A1) (B2) (B1) (B2) (B1) (A1) (A2) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (A1) (B1) (A2) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.59880-101.59878-101.53730-101.53729 -56.18337 Alpha occ. eigenvalues -- -56.18335 -9.53668 -9.53663 -9.46867 -9.46865 Alpha occ. eigenvalues -- -7.29541 -7.29539 -7.29245 -7.29243 -7.29042 Alpha occ. eigenvalues -- -7.29038 -7.22895 -7.22895 -7.22361 -7.22361 Alpha occ. eigenvalues -- -7.22334 -7.22334 -4.26760 -4.26758 -2.82233 Alpha occ. eigenvalues -- -2.82231 -2.82062 -2.82059 -2.81891 -2.81891 Alpha occ. eigenvalues -- -0.93527 -0.89658 -0.82321 -0.82238 -0.77425 Alpha occ. eigenvalues -- -0.77362 -0.54047 -0.51533 -0.48127 -0.44725 Alpha occ. eigenvalues -- -0.42606 -0.40837 -0.40810 -0.39874 -0.38152 Alpha occ. eigenvalues -- -0.37064 -0.34632 -0.34393 -0.34302 -0.34144 Alpha occ. eigenvalues -- -0.32125 -0.32097 -0.31795 -0.31737 Alpha virt. eigenvalues -- -0.10017 -0.06453 -0.05706 -0.00472 0.00767 Alpha virt. eigenvalues -- 0.01380 0.02629 0.02885 0.07854 0.12394 Alpha virt. eigenvalues -- 0.12839 0.13208 0.13721 0.16129 0.17105 Alpha virt. eigenvalues -- 0.17464 0.28763 0.32070 0.32584 0.34005 Alpha virt. eigenvalues -- 0.34558 0.36367 0.36614 0.37829 0.39792 Alpha virt. eigenvalues -- 0.41414 0.43562 0.45312 0.47901 0.48501 Alpha virt. eigenvalues -- 0.49798 0.49819 0.50784 0.51499 0.52391 Alpha virt. eigenvalues -- 0.52838 0.53569 0.54638 0.57186 0.57944 Alpha virt. eigenvalues -- 0.59088 0.59661 0.61582 0.62744 0.63633 Alpha virt. eigenvalues -- 0.65795 0.69364 0.73035 0.80062 0.80320 Alpha virt. eigenvalues -- 0.84389 0.85151 0.85265 0.85552 0.86083 Alpha virt. eigenvalues -- 0.86136 0.87024 0.89905 0.91667 0.92452 Alpha virt. eigenvalues -- 0.94959 0.96148 1.02859 1.07768 1.11853 Alpha virt. eigenvalues -- 1.15613 1.17990 1.18673 19.01107 19.28219 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.265188 -0.040496 -0.003726 0.371613 0.209170 0.209170 2 Al -0.040496 11.265188 0.371613 -0.003726 0.209170 0.209170 3 Cl -0.003726 0.371613 16.931248 0.000013 -0.013906 -0.013906 4 Cl 0.371613 -0.003726 0.000013 16.931248 -0.013906 -0.013906 5 Cl 0.209170 0.209170 -0.013906 -0.013906 16.872525 -0.100465 6 Cl 0.209170 0.209170 -0.013906 -0.013906 -0.100465 16.872525 7 Br 0.411649 -0.003054 -0.000001 -0.012870 -0.015071 -0.015071 8 Br -0.003054 0.411649 -0.012870 -0.000001 -0.015071 -0.015071 7 8 1 Al 0.411649 -0.003054 2 Al -0.003054 0.411649 3 Cl -0.000001 -0.012870 4 Cl -0.012870 -0.000001 5 Cl -0.015071 -0.015071 6 Cl -0.015071 -0.015071 7 Br 6.823989 0.000003 8 Br 0.000003 6.823989 Mulliken charges: 1 1 Al 0.580486 2 Al 0.580486 3 Cl -0.258465 4 Cl -0.258465 5 Cl -0.132447 6 Cl -0.132447 7 Br -0.189574 8 Br -0.189574 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.580486 2 Al 0.580486 3 Cl -0.258465 4 Cl -0.258465 5 Cl -0.132447 6 Cl -0.132447 7 Br -0.189574 8 Br -0.189574 Electronic spatial extent (au): = 3055.6482 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.1526 Tot= 0.1526 Quadrupole moment (field-independent basis, Debye-Ang): XX= -103.1984 YY= -121.4640 ZZ= -117.8887 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.9853 YY= -7.2803 ZZ= -3.7050 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -128.4278 XYY= 0.0000 XXY= 0.0000 XXZ= -34.9275 XZZ= 0.0000 YZZ= 0.0000 YYZ= -45.9495 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -446.8295 YYYY= -3534.9882 ZZZZ= -1602.2066 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -621.0182 XXZZ= -344.4366 YYZZ= -882.6809 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 8.100537559441D+02 E-N=-7.202769090057D+03 KE= 2.329662473927D+03 Symmetry A1 KE= 1.052040585647D+03 Symmetry A2 KE= 1.119396108670D+02 Symmetry B1 KE= 4.825096315809D+02 Symmetry B2 KE= 6.831726458327D+02 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 690 LenP2D= 4150. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000000 0.032111067 0.009002108 2 13 0.000000000 -0.032111067 0.009002108 3 17 0.000000000 0.018240679 -0.031804886 4 17 0.000000000 -0.018240679 -0.031804886 5 17 -0.040992287 0.000000000 0.000644540 6 17 0.040992287 0.000000000 0.000644540 7 35 0.000000000 -0.012162727 0.022158238 8 35 0.000000000 0.012162727 0.022158238 ------------------------------------------------------------------- Cartesian Forces: Max 0.040992287 RMS 0.019950218 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036664239 RMS 0.015658611 Search for a local minimum. Step number 1 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00902 0.08882 0.08882 0.11749 0.11749 Eigenvalues --- 0.11749 0.11749 0.12300 0.16672 0.16962 Eigenvalues --- 0.17088 0.17088 0.17088 0.17088 0.18149 Eigenvalues --- 0.18474 0.19310 0.25000 RFO step: Lambda=-3.97014037D-02 EMin= 9.01551775D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.670 Iteration 1 RMS(Cart)= 0.06572281 RMS(Int)= 0.00090863 Iteration 2 RMS(Cart)= 0.00129683 RMS(Int)= 0.00013716 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00013716 ClnCor: largest displacement from symmetrization is 2.42D-12 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.23299 -0.03666 0.00000 -0.11663 -0.11663 4.11636 R2 4.23299 0.01391 0.00000 0.04426 0.04426 4.27725 R3 4.23299 0.01391 0.00000 0.04426 0.04426 4.27725 R4 4.51645 -0.02527 0.00000 -0.13172 -0.13172 4.38472 R5 4.23299 -0.03666 0.00000 -0.11663 -0.11663 4.11636 R6 4.23299 0.01391 0.00000 0.04426 0.04426 4.27725 R7 4.23299 0.01391 0.00000 0.04426 0.04426 4.27725 R8 4.51645 -0.02527 0.00000 -0.13172 -0.13172 4.38472 A1 1.95830 -0.00550 0.00000 -0.01026 -0.01043 1.94787 A2 1.95830 -0.00550 0.00000 -0.01026 -0.01043 1.94787 A3 2.10440 0.00018 0.00000 -0.00976 -0.01009 2.09431 A4 1.40753 0.02815 0.00000 0.06970 0.06963 1.47717 A5 1.95834 -0.00438 0.00000 -0.00691 -0.00716 1.95118 A6 1.95834 -0.00438 0.00000 -0.00691 -0.00716 1.95118 A7 1.95830 -0.00550 0.00000 -0.01026 -0.01043 1.94787 A8 1.95830 -0.00550 0.00000 -0.01026 -0.01043 1.94787 A9 2.10440 0.00018 0.00000 -0.00976 -0.01009 2.09431 A10 1.40753 0.02815 0.00000 0.06970 0.06963 1.47717 A11 1.95834 -0.00438 0.00000 -0.00691 -0.00716 1.95118 A12 1.95834 -0.00438 0.00000 -0.00691 -0.00716 1.95118 A13 1.73406 -0.02815 0.00000 -0.06970 -0.06963 1.66443 A14 1.73406 -0.02815 0.00000 -0.06970 -0.06963 1.66443 D1 -1.92441 -0.00511 0.00000 -0.01619 -0.01613 -1.94054 D2 0.00012 -0.00038 0.00000 -0.00093 -0.00099 -0.00086 D3 1.92470 0.00554 0.00000 0.01786 0.01786 1.94257 D4 1.92441 0.00511 0.00000 0.01619 0.01613 1.94054 D5 -0.00012 0.00038 0.00000 0.00093 0.00099 0.00086 D6 -1.92470 -0.00554 0.00000 -0.01786 -0.01786 -1.94257 D7 1.92441 0.00511 0.00000 0.01619 0.01613 1.94054 D8 -0.00012 0.00038 0.00000 0.00093 0.00099 0.00086 D9 -1.92470 -0.00554 0.00000 -0.01786 -0.01786 -1.94257 D10 -1.92441 -0.00511 0.00000 -0.01619 -0.01613 -1.94054 D11 0.00012 -0.00038 0.00000 -0.00093 -0.00099 -0.00086 D12 1.92470 0.00554 0.00000 0.01786 0.01786 1.94257 Item Value Threshold Converged? Maximum Force 0.036664 0.000450 NO RMS Force 0.015659 0.000300 NO Maximum Displacement 0.140476 0.001800 NO RMS Displacement 0.066514 0.001200 NO Predicted change in Energy=-1.951831D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.673627 0.480056 2 13 0 0.000000 -1.673627 0.480056 3 17 0 0.000000 -2.759408 2.368440 4 17 0 0.000000 2.759408 2.368440 5 17 0 -1.523827 0.000000 0.481030 6 17 0 1.523827 0.000000 0.481030 7 35 0 0.000000 2.837523 -1.527209 8 35 0 0.000000 -2.837523 -1.527209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.347253 0.000000 3 Cl 4.818484 2.178283 0.000000 4 Cl 2.178283 4.818484 5.518816 0.000000 5 Cl 2.263421 2.263421 3.674057 3.674057 0.000000 6 Cl 2.263421 2.263421 3.674057 3.674057 3.047655 7 Br 2.320295 4.937569 6.819217 3.896432 3.795605 8 Br 4.937569 2.320295 3.896432 6.819217 3.795605 6 7 8 6 Cl 0.000000 7 Br 3.795605 0.000000 8 Br 3.795605 5.675047 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.673627 0.465063 2 13 0 0.000000 -1.673627 0.465063 3 17 0 0.000000 -2.759408 2.353447 4 17 0 0.000000 2.759408 2.353447 5 17 0 -1.523827 0.000000 0.466038 6 17 0 1.523827 0.000000 0.466038 7 35 0 0.000000 2.837523 -1.542202 8 35 0 0.000000 -2.837523 -1.542202 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5315573 0.2387345 0.1842524 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 48 symmetry adapted cartesian basis functions of A1 symmetry. There are 17 symmetry adapted cartesian basis functions of A2 symmetry. There are 26 symmetry adapted cartesian basis functions of B1 symmetry. There are 39 symmetry adapted cartesian basis functions of B2 symmetry. There are 45 symmetry adapted basis functions of A1 symmetry. There are 17 symmetry adapted basis functions of A2 symmetry. There are 25 symmetry adapted basis functions of B1 symmetry. There are 37 symmetry adapted basis functions of B2 symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 816.4391486610 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= 692 LenP2D= 4184. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.70D-03 NBF= 45 17 25 37 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 45 17 25 37 Initial guess from the checkpoint file: "H:\Comp lab - inorganic\Part 2\SB_3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (A1) (B1) (A1) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (A1) (B1) (B2) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (A2) (B2) (A1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) 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=37734152. 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) = -2352.40724742 A.U. after 11 cycles NFock= 11 Conv=0.74D-08 -V/T= 2.0097 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 692 LenP2D= 4184. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000000 0.018405184 0.009684130 2 13 0.000000000 -0.018405184 0.009684130 3 17 0.000000000 0.012380166 -0.020319577 4 17 0.000000000 -0.012380166 -0.020319577 5 17 -0.021015031 0.000000000 0.000622323 6 17 0.021015031 0.000000000 0.000622323 7 35 0.000000000 -0.005888314 0.010013125 8 35 0.000000000 0.005888314 0.010013125 ------------------------------------------------------------------- Cartesian Forces: Max 0.021015031 RMS 0.011458769 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023786315 RMS 0.008700030 Search for a local minimum. Step number 2 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.06D-02 DEPred=-1.95D-02 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 3.04D-01 DXNew= 5.0454D-01 9.1144D-01 Trust test= 1.05D+00 RLast= 3.04D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00902 0.08882 0.09913 0.11469 0.12660 Eigenvalues --- 0.12660 0.12678 0.12678 0.13173 0.16479 Eigenvalues --- 0.16852 0.17088 0.17088 0.17521 0.17820 Eigenvalues --- 0.18010 0.19141 0.23942 RFO step: Lambda=-1.52670483D-03 EMin= 9.01548615D-03 Quartic linear search produced a step of 1.12693. Iteration 1 RMS(Cart)= 0.08005963 RMS(Int)= 0.00116614 Iteration 2 RMS(Cart)= 0.00142132 RMS(Int)= 0.00029937 Iteration 3 RMS(Cart)= 0.00000058 RMS(Int)= 0.00029937 ClnCor: largest displacement from symmetrization is 4.13D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.11636 -0.02379 -0.13143 -0.05663 -0.18806 3.92830 R2 4.27725 0.00712 0.04988 -0.00198 0.04790 4.32515 R3 4.27725 0.00712 0.04988 -0.00198 0.04790 4.32515 R4 4.38472 -0.01162 -0.14844 0.04437 -0.10407 4.28065 R5 4.11636 -0.02379 -0.13143 -0.05663 -0.18806 3.92830 R6 4.27725 0.00712 0.04988 -0.00198 0.04790 4.32515 R7 4.27725 0.00712 0.04988 -0.00198 0.04790 4.32515 R8 4.38472 -0.01162 -0.14844 0.04437 -0.10407 4.28065 A1 1.94787 -0.00349 -0.01176 -0.00686 -0.01883 1.92904 A2 1.94787 -0.00349 -0.01176 -0.00686 -0.01883 1.92904 A3 2.09431 0.00095 -0.01138 0.01268 0.00052 2.09483 A4 1.47717 0.01458 0.07847 -0.00201 0.07640 1.55356 A5 1.95118 -0.00245 -0.00806 -0.00115 -0.00971 1.94147 A6 1.95118 -0.00245 -0.00806 -0.00115 -0.00971 1.94147 A7 1.94787 -0.00349 -0.01176 -0.00686 -0.01883 1.92904 A8 1.94787 -0.00349 -0.01176 -0.00686 -0.01883 1.92904 A9 2.09431 0.00095 -0.01138 0.01268 0.00052 2.09483 A10 1.47717 0.01458 0.07847 -0.00201 0.07640 1.55356 A11 1.95118 -0.00245 -0.00806 -0.00115 -0.00971 1.94147 A12 1.95118 -0.00245 -0.00806 -0.00115 -0.00971 1.94147 A13 1.66443 -0.01458 -0.07847 0.00201 -0.07640 1.58803 A14 1.66443 -0.01458 -0.07847 0.00201 -0.07640 1.58803 D1 -1.94054 -0.00210 -0.01818 0.00937 -0.00849 -1.94904 D2 -0.00086 -0.00039 -0.00112 0.00084 -0.00052 -0.00138 D3 1.94257 0.00256 0.02013 -0.00125 0.01881 1.96137 D4 1.94054 0.00210 0.01818 -0.00937 0.00849 1.94904 D5 0.00086 0.00039 0.00112 -0.00084 0.00052 0.00138 D6 -1.94257 -0.00256 -0.02013 0.00125 -0.01881 -1.96137 D7 1.94054 0.00210 0.01818 -0.00937 0.00849 1.94904 D8 0.00086 0.00039 0.00112 -0.00084 0.00052 0.00138 D9 -1.94257 -0.00256 -0.02013 0.00125 -0.01881 -1.96137 D10 -1.94054 -0.00210 -0.01818 0.00937 -0.00849 -1.94904 D11 -0.00086 -0.00039 -0.00112 0.00084 -0.00052 -0.00138 D12 1.94257 0.00256 0.02013 -0.00125 0.01881 1.96137 Item Value Threshold Converged? Maximum Force 0.023786 0.000450 NO RMS Force 0.008700 0.000300 NO Maximum Displacement 0.195297 0.001800 NO RMS Displacement 0.080988 0.001200 NO Predicted change in Energy=-9.343596D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.632290 0.485979 2 13 0 0.000000 -1.632290 0.485979 3 17 0 0.000000 -2.656061 2.295167 4 17 0 0.000000 2.656061 2.295167 5 17 0 -1.604398 0.000000 0.487559 6 17 0 1.604398 0.000000 0.487559 7 35 0 0.000000 2.780977 -1.466390 8 35 0 0.000000 -2.780977 -1.466390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.264581 0.000000 3 Cl 4.654366 2.078766 0.000000 4 Cl 2.078766 4.654366 5.312122 0.000000 5 Cl 2.288770 2.288770 3.591128 3.591128 0.000000 6 Cl 2.288770 2.288770 3.591128 3.591128 3.208796 7 Br 2.265221 4.825833 6.611406 3.763631 3.758436 8 Br 4.825833 2.265221 3.763631 6.611406 3.758436 6 7 8 6 Cl 0.000000 7 Br 3.758436 0.000000 8 Br 3.758436 5.561953 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.632290 0.457925 2 13 0 0.000000 -1.632290 0.457925 3 17 0 0.000000 -2.656061 2.267113 4 17 0 0.000000 2.656061 2.267113 5 17 0 -1.604398 0.000000 0.459505 6 17 0 1.604398 0.000000 0.459505 7 35 0 0.000000 2.780977 -1.494444 8 35 0 0.000000 -2.780977 -1.494444 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5511885 0.2479934 0.1947728 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 48 symmetry adapted cartesian basis functions of A1 symmetry. There are 17 symmetry adapted cartesian basis functions of A2 symmetry. There are 26 symmetry adapted cartesian basis functions of B1 symmetry. There are 39 symmetry adapted cartesian basis functions of B2 symmetry. There are 45 symmetry adapted basis functions of A1 symmetry. There are 17 symmetry adapted basis functions of A2 symmetry. There are 25 symmetry adapted basis functions of B1 symmetry. There are 37 symmetry adapted basis functions of B2 symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 828.0130941545 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 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= 700 LenP2D= 4233. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.60D-03 NBF= 45 17 25 37 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 45 17 25 37 Initial guess from the checkpoint file: "H:\Comp lab - inorganic\Part 2\SB_3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (A1) (B1) (A1) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (A1) (B2) (B1) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (A2) (B2) (A1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) 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=37734152. 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) = -2352.41581320 A.U. after 11 cycles NFock= 11 Conv=0.67D-08 -V/T= 2.0096 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 700 LenP2D= 4233. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000000 -0.002040355 -0.002113339 2 13 0.000000000 0.002040355 -0.002113339 3 17 0.000000000 -0.001981659 0.005029826 4 17 0.000000000 0.001981659 0.005029826 5 17 -0.004386930 0.000000000 -0.000136309 6 17 0.004386930 0.000000000 -0.000136309 7 35 0.000000000 0.000755940 -0.002780178 8 35 0.000000000 -0.000755940 -0.002780178 ------------------------------------------------------------------- Cartesian Forces: Max 0.005029826 RMS 0.002334879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005353496 RMS 0.001911115 Search for a local minimum. Step number 3 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -8.57D-03 DEPred=-9.34D-03 R= 9.17D-01 TightC=F SS= 1.41D+00 RLast= 3.58D-01 DXNew= 8.4853D-01 1.0751D+00 Trust test= 9.17D-01 RLast= 3.58D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00902 0.08882 0.10343 0.10635 0.13619 Eigenvalues --- 0.13619 0.13692 0.13692 0.14430 0.16261 Eigenvalues --- 0.16781 0.17088 0.17088 0.17145 0.17822 Eigenvalues --- 0.17876 0.19023 0.22904 RFO step: Lambda=-5.48070100D-04 EMin= 9.01510602D-03 Quartic linear search produced a step of -0.06515. Iteration 1 RMS(Cart)= 0.01166494 RMS(Int)= 0.00003319 Iteration 2 RMS(Cart)= 0.00006943 RMS(Int)= 0.00001111 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001111 ClnCor: largest displacement from symmetrization is 3.19D-12 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.92830 0.00535 0.01225 0.01222 0.02447 3.95277 R2 4.32515 0.00179 -0.00312 0.01442 0.01130 4.33645 R3 4.32515 0.00179 -0.00312 0.01442 0.01130 4.33645 R4 4.28065 0.00278 0.00678 0.01613 0.02291 4.30356 R5 3.92830 0.00535 0.01225 0.01222 0.02447 3.95277 R6 4.32515 0.00179 -0.00312 0.01442 0.01130 4.33645 R7 4.32515 0.00179 -0.00312 0.01442 0.01130 4.33645 R8 4.28065 0.00278 0.00678 0.01613 0.02291 4.30356 A1 1.92904 -0.00089 0.00123 -0.00495 -0.00372 1.92532 A2 1.92904 -0.00089 0.00123 -0.00495 -0.00372 1.92532 A3 2.09483 0.00153 -0.00003 0.00598 0.00597 2.10080 A4 1.55356 0.00254 -0.00498 0.01633 0.01136 1.56492 A5 1.94147 -0.00108 0.00063 -0.00513 -0.00447 1.93700 A6 1.94147 -0.00108 0.00063 -0.00513 -0.00447 1.93700 A7 1.92904 -0.00089 0.00123 -0.00495 -0.00372 1.92532 A8 1.92904 -0.00089 0.00123 -0.00495 -0.00372 1.92532 A9 2.09483 0.00153 -0.00003 0.00598 0.00597 2.10080 A10 1.55356 0.00254 -0.00498 0.01633 0.01136 1.56492 A11 1.94147 -0.00108 0.00063 -0.00513 -0.00447 1.93700 A12 1.94147 -0.00108 0.00063 -0.00513 -0.00447 1.93700 A13 1.58803 -0.00254 0.00498 -0.01633 -0.01136 1.57667 A14 1.58803 -0.00254 0.00498 -0.01633 -0.01136 1.57667 D1 -1.94904 0.00015 0.00055 0.00171 0.00226 -1.94677 D2 -0.00138 0.00008 0.00003 0.00221 0.00226 0.00088 D3 1.96137 -0.00018 -0.00123 0.00268 0.00145 1.96282 D4 1.94904 -0.00015 -0.00055 -0.00171 -0.00226 1.94677 D5 0.00138 -0.00008 -0.00003 -0.00221 -0.00226 -0.00088 D6 -1.96137 0.00018 0.00123 -0.00268 -0.00145 -1.96282 D7 1.94904 -0.00015 -0.00055 -0.00171 -0.00226 1.94677 D8 0.00138 -0.00008 -0.00003 -0.00221 -0.00226 -0.00088 D9 -1.96137 0.00018 0.00123 -0.00268 -0.00145 -1.96282 D10 -1.94904 0.00015 0.00055 0.00171 0.00226 -1.94677 D11 -0.00138 0.00008 0.00003 0.00221 0.00226 0.00088 D12 1.96137 -0.00018 -0.00123 0.00268 0.00145 1.96282 Item Value Threshold Converged? Maximum Force 0.005353 0.000450 NO RMS Force 0.001911 0.000300 NO Maximum Displacement 0.029067 0.001800 NO RMS Displacement 0.011697 0.001200 NO Predicted change in Energy=-3.235967D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.627392 0.485935 2 13 0 0.000000 -1.627392 0.485935 3 17 0 0.000000 -2.650164 2.310549 4 17 0 0.000000 2.650164 2.310549 5 17 0 -1.617858 0.000000 0.484930 6 17 0 1.617858 0.000000 0.484930 7 35 0 0.000000 2.778453 -1.479098 8 35 0 0.000000 -2.778453 -1.479098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.254783 0.000000 3 Cl 4.650452 2.091717 0.000000 4 Cl 2.091717 4.650452 5.300329 0.000000 5 Cl 2.294748 2.294748 3.601905 3.601905 0.000000 6 Cl 2.294748 2.294748 3.601905 3.601905 3.235715 7 Br 2.277344 4.824191 6.620522 3.791818 3.767581 8 Br 4.824191 2.277344 3.791818 6.620522 3.767581 6 7 8 6 Cl 0.000000 7 Br 3.767581 0.000000 8 Br 3.767581 5.556905 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.627392 0.460669 2 13 0 0.000000 -1.627392 0.460669 3 17 0 0.000000 -2.650164 2.285282 4 17 0 0.000000 2.650164 2.285282 5 17 0 -1.617858 0.000000 0.459663 6 17 0 1.617858 0.000000 0.459663 7 35 0 0.000000 2.778453 -1.504365 8 35 0 0.000000 -2.778453 -1.504365 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5431067 0.2482653 0.1943724 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 48 symmetry adapted cartesian basis functions of A1 symmetry. There are 17 symmetry adapted cartesian basis functions of A2 symmetry. There are 26 symmetry adapted cartesian basis functions of B1 symmetry. There are 39 symmetry adapted cartesian basis functions of B2 symmetry. There are 45 symmetry adapted basis functions of A1 symmetry. There are 17 symmetry adapted basis functions of A2 symmetry. There are 25 symmetry adapted basis functions of B1 symmetry. There are 37 symmetry adapted basis functions of B2 symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 825.4136428999 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 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= 700 LenP2D= 4220. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.57D-03 NBF= 45 17 25 37 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 45 17 25 37 Initial guess from the checkpoint file: "H:\Comp lab - inorganic\Part 2\SB_3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (A1) (B2) (B1) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (A2) (B2) (A1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) 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=37734152. 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) = -2352.41618728 A.U. after 10 cycles NFock= 10 Conv=0.61D-08 -V/T= 2.0096 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 700 LenP2D= 4220. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000000 0.000838438 -0.001102605 2 13 0.000000000 -0.000838438 -0.001102605 3 17 0.000000000 0.000142475 0.000931431 4 17 0.000000000 -0.000142475 0.000931431 5 17 -0.001500947 0.000000000 -0.000075255 6 17 0.001500947 0.000000000 -0.000075255 7 35 0.000000000 -0.000790686 0.000246429 8 35 0.000000000 0.000790686 0.000246429 ------------------------------------------------------------------- Cartesian Forces: Max 0.001500947 RMS 0.000692278 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001145941 RMS 0.000633300 Search for a local minimum. Step number 4 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 DE= -3.74D-04 DEPred=-3.24D-04 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 5.94D-02 DXNew= 1.4270D+00 1.7824D-01 Trust test= 1.16D+00 RLast= 5.94D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00900 0.08882 0.10542 0.11247 0.12000 Eigenvalues --- 0.13755 0.13755 0.13825 0.13825 0.16245 Eigenvalues --- 0.16354 0.17037 0.17088 0.17088 0.17856 Eigenvalues --- 0.18448 0.19010 0.19967 RFO step: Lambda=-8.08608736D-05 EMin= 8.99882045D-03 Quartic linear search produced a step of 0.22669. Iteration 1 RMS(Cart)= 0.00991997 RMS(Int)= 0.00002470 Iteration 2 RMS(Cart)= 0.00004278 RMS(Int)= 0.00000762 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000762 ClnCor: largest displacement from symmetrization is 4.75D-12 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95277 0.00074 0.00555 0.00045 0.00600 3.95877 R2 4.33645 0.00050 0.00256 0.00356 0.00612 4.34256 R3 4.33645 0.00050 0.00256 0.00356 0.00612 4.34256 R4 4.30356 -0.00061 0.00519 -0.01004 -0.00485 4.29871 R5 3.95277 0.00074 0.00555 0.00045 0.00600 3.95877 R6 4.33645 0.00050 0.00256 0.00356 0.00612 4.34256 R7 4.33645 0.00050 0.00256 0.00356 0.00612 4.34256 R8 4.30356 -0.00061 0.00519 -0.01004 -0.00485 4.29871 A1 1.92532 -0.00054 -0.00084 -0.00321 -0.00405 1.92128 A2 1.92532 -0.00054 -0.00084 -0.00321 -0.00405 1.92128 A3 2.10080 0.00115 0.00135 0.00727 0.00862 2.10942 A4 1.56492 0.00110 0.00258 0.00531 0.00789 1.57281 A5 1.93700 -0.00062 -0.00101 -0.00356 -0.00456 1.93243 A6 1.93700 -0.00062 -0.00101 -0.00356 -0.00456 1.93243 A7 1.92532 -0.00054 -0.00084 -0.00321 -0.00405 1.92128 A8 1.92532 -0.00054 -0.00084 -0.00321 -0.00405 1.92128 A9 2.10080 0.00115 0.00135 0.00727 0.00862 2.10942 A10 1.56492 0.00110 0.00258 0.00531 0.00789 1.57281 A11 1.93700 -0.00062 -0.00101 -0.00356 -0.00456 1.93243 A12 1.93700 -0.00062 -0.00101 -0.00356 -0.00456 1.93243 A13 1.57667 -0.00110 -0.00257 -0.00531 -0.00790 1.56877 A14 1.57667 -0.00110 -0.00257 -0.00531 -0.00790 1.56877 D1 -1.94677 0.00027 0.00051 0.00413 0.00465 -1.94212 D2 0.00088 0.00004 0.00051 0.00233 0.00284 0.00372 D3 1.96282 -0.00027 0.00033 0.00013 0.00045 1.96327 D4 1.94677 -0.00027 -0.00051 -0.00413 -0.00465 1.94212 D5 -0.00088 -0.00004 -0.00051 -0.00233 -0.00284 -0.00372 D6 -1.96282 0.00027 -0.00033 -0.00013 -0.00045 -1.96327 D7 1.94677 -0.00027 -0.00051 -0.00413 -0.00465 1.94212 D8 -0.00088 -0.00004 -0.00051 -0.00233 -0.00284 -0.00372 D9 -1.96282 0.00027 -0.00033 -0.00013 -0.00045 -1.96327 D10 -1.94677 0.00027 0.00051 0.00413 0.00465 -1.94212 D11 0.00088 0.00004 0.00051 0.00233 0.00284 0.00372 D12 1.96282 -0.00027 0.00033 0.00013 0.00045 1.96327 Item Value Threshold Converged? Maximum Force 0.001146 0.000450 NO RMS Force 0.000633 0.000300 NO Maximum Displacement 0.025449 0.001800 NO RMS Displacement 0.009949 0.001200 NO Predicted change in Energy=-5.290864D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.623277 0.484753 2 13 0 0.000000 -1.623277 0.484753 3 17 0 0.000000 -2.636697 2.318204 4 17 0 0.000000 2.636697 2.318204 5 17 0 -1.626559 0.000000 0.480482 6 17 0 1.626559 0.000000 0.480482 7 35 0 0.000000 2.767808 -1.481124 8 35 0 0.000000 -2.767808 -1.481124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.246554 0.000000 3 Cl 4.637771 2.094890 0.000000 4 Cl 2.094890 4.637771 5.273394 0.000000 5 Cl 2.297986 2.297986 3.602095 3.602095 0.000000 6 Cl 2.297986 2.297986 3.602095 3.602095 3.253118 7 Br 2.274780 4.811061 6.606328 3.801590 3.762228 8 Br 4.811061 2.274780 3.801590 6.606328 3.762228 6 7 8 6 Cl 0.000000 7 Br 3.762228 0.000000 8 Br 3.762228 5.535617 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.623277 0.459874 2 13 0 0.000000 -1.623277 0.459874 3 17 0 0.000000 -2.636697 2.293325 4 17 0 0.000000 2.636697 2.293325 5 17 0 -1.626559 0.000000 0.455603 6 17 0 1.626559 0.000000 0.455603 7 35 0 0.000000 2.767808 -1.506004 8 35 0 0.000000 -2.767808 -1.506004 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5401889 0.2498665 0.1952711 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 48 symmetry adapted cartesian basis functions of A1 symmetry. There are 17 symmetry adapted cartesian basis functions of A2 symmetry. There are 26 symmetry adapted cartesian basis functions of B1 symmetry. There are 39 symmetry adapted cartesian basis functions of B2 symmetry. There are 45 symmetry adapted basis functions of A1 symmetry. There are 17 symmetry adapted basis functions of A2 symmetry. There are 25 symmetry adapted basis functions of B1 symmetry. There are 37 symmetry adapted basis functions of B2 symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 825.2204658084 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 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= 4228. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.51D-03 NBF= 45 17 25 37 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 45 17 25 37 Initial guess from the checkpoint file: "H:\Comp lab - inorganic\Part 2\SB_3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (A1) (B2) (B1) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (A2) (B2) (A1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) 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=37734152. 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) = -2352.41625074 A.U. after 9 cycles NFock= 9 Conv=0.56D-08 -V/T= 2.0097 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4228. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000000 0.000585604 0.000243941 2 13 0.000000000 -0.000585604 0.000243941 3 17 0.000000000 0.000469184 -0.000102487 4 17 0.000000000 -0.000469184 -0.000102487 5 17 0.000062947 0.000000000 0.000009230 6 17 -0.000062947 0.000000000 0.000009230 7 35 0.000000000 -0.000267111 -0.000150684 8 35 0.000000000 0.000267111 -0.000150684 ------------------------------------------------------------------- Cartesian Forces: Max 0.000585604 RMS 0.000246843 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000662012 RMS 0.000246587 Search for a local minimum. Step number 5 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 DE= -6.35D-05 DEPred=-5.29D-05 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 3.06D-02 DXNew= 1.4270D+00 9.1737D-02 Trust test= 1.20D+00 RLast= 3.06D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00892 0.08512 0.08882 0.10498 0.11815 Eigenvalues --- 0.13841 0.13841 0.13907 0.13907 0.16033 Eigenvalues --- 0.16246 0.16968 0.17088 0.17088 0.17844 Eigenvalues --- 0.19002 0.19215 0.22060 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-5.82388996D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.23761 -0.23761 Iteration 1 RMS(Cart)= 0.00529836 RMS(Int)= 0.00000949 Iteration 2 RMS(Cart)= 0.00000932 RMS(Int)= 0.00000195 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000195 ClnCor: largest displacement from symmetrization is 1.45D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95877 -0.00032 0.00142 -0.00255 -0.00112 3.95765 R2 4.34256 -0.00008 0.00145 -0.00027 0.00119 4.34375 R3 4.34256 -0.00008 0.00145 -0.00027 0.00119 4.34375 R4 4.29871 0.00000 -0.00115 0.00140 0.00025 4.29896 R5 3.95877 -0.00032 0.00142 -0.00255 -0.00112 3.95765 R6 4.34256 -0.00008 0.00145 -0.00027 0.00119 4.34375 R7 4.34256 -0.00008 0.00145 -0.00027 0.00119 4.34375 R8 4.29871 0.00000 -0.00115 0.00140 0.00025 4.29896 A1 1.92128 -0.00025 -0.00096 -0.00145 -0.00241 1.91886 A2 1.92128 -0.00025 -0.00096 -0.00145 -0.00241 1.91886 A3 2.10942 0.00066 0.00205 0.00389 0.00594 2.11536 A4 1.57281 0.00007 0.00188 0.00005 0.00192 1.57473 A5 1.93243 -0.00021 -0.00108 -0.00111 -0.00219 1.93024 A6 1.93243 -0.00021 -0.00108 -0.00111 -0.00219 1.93024 A7 1.92128 -0.00025 -0.00096 -0.00145 -0.00241 1.91886 A8 1.92128 -0.00025 -0.00096 -0.00145 -0.00241 1.91886 A9 2.10942 0.00066 0.00205 0.00389 0.00594 2.11536 A10 1.57281 0.00007 0.00188 0.00005 0.00192 1.57473 A11 1.93243 -0.00021 -0.00108 -0.00111 -0.00219 1.93024 A12 1.93243 -0.00021 -0.00108 -0.00111 -0.00219 1.93024 A13 1.56877 -0.00007 -0.00188 -0.00005 -0.00193 1.56684 A14 1.56877 -0.00007 -0.00188 -0.00005 -0.00193 1.56684 D1 -1.94212 0.00027 0.00111 0.00280 0.00390 -1.93822 D2 0.00372 -0.00001 0.00068 0.00104 0.00171 0.00543 D3 1.96327 -0.00024 0.00011 -0.00032 -0.00022 1.96305 D4 1.94212 -0.00027 -0.00111 -0.00280 -0.00390 1.93822 D5 -0.00372 0.00001 -0.00068 -0.00104 -0.00171 -0.00543 D6 -1.96327 0.00024 -0.00011 0.00032 0.00022 -1.96305 D7 1.94212 -0.00027 -0.00111 -0.00280 -0.00390 1.93822 D8 -0.00372 0.00001 -0.00068 -0.00104 -0.00171 -0.00543 D9 -1.96327 0.00024 -0.00011 0.00032 0.00022 -1.96305 D10 -1.94212 0.00027 0.00111 0.00280 0.00390 -1.93822 D11 0.00372 -0.00001 0.00068 0.00104 0.00171 0.00543 D12 1.96327 -0.00024 0.00011 -0.00032 -0.00022 1.96305 Item Value Threshold Converged? Maximum Force 0.000662 0.000450 NO RMS Force 0.000247 0.000300 YES Maximum Displacement 0.017770 0.001800 NO RMS Displacement 0.005300 0.001200 NO Predicted change in Energy=-8.714816D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.622150 0.484758 2 13 0 0.000000 -1.622150 0.484758 3 17 0 0.000000 -2.627293 2.322083 4 17 0 0.000000 2.627293 2.322083 5 17 0 -1.628563 0.000000 0.478517 6 17 0 1.628563 0.000000 0.478517 7 35 0 0.000000 2.763632 -1.483042 8 35 0 0.000000 -2.763632 -1.483042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.244300 0.000000 3 Cl 4.629636 2.094296 0.000000 4 Cl 2.094296 4.629636 5.254587 0.000000 5 Cl 2.298614 2.298614 3.599114 3.599114 0.000000 6 Cl 2.298614 2.298614 3.599114 3.599114 3.257126 7 Br 2.274911 4.807007 6.598564 3.807566 3.759999 8 Br 4.807007 2.274911 3.807566 6.598564 3.759999 6 7 8 6 Cl 0.000000 7 Br 3.759999 0.000000 8 Br 3.759999 5.527264 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.622150 0.460300 2 13 0 0.000000 -1.622150 0.460300 3 17 0 0.000000 -2.627293 2.297624 4 17 0 0.000000 2.627293 2.297624 5 17 0 -1.628563 0.000000 0.454058 6 17 0 1.628563 0.000000 0.454058 7 35 0 0.000000 2.763632 -1.507500 8 35 0 0.000000 -2.763632 -1.507500 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5387670 0.2507155 0.1956713 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 48 symmetry adapted cartesian basis functions of A1 symmetry. There are 17 symmetry adapted cartesian basis functions of A2 symmetry. There are 26 symmetry adapted cartesian basis functions of B1 symmetry. There are 39 symmetry adapted cartesian basis functions of B2 symmetry. There are 45 symmetry adapted basis functions of A1 symmetry. There are 17 symmetry adapted basis functions of A2 symmetry. There are 25 symmetry adapted basis functions of B1 symmetry. There are 37 symmetry adapted basis functions of B2 symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 825.5225342848 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 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= 4230. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.48D-03 NBF= 45 17 25 37 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 45 17 25 37 Initial guess from the checkpoint file: "H:\Comp lab - inorganic\Part 2\SB_3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (A1) (B1) (B2) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (A2) (B2) (A1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=37734152. 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) = -2352.41626239 A.U. after 8 cycles NFock= 8 Conv=0.14D-08 -V/T= 2.0097 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000000 0.000294615 0.000063278 2 13 0.000000000 -0.000294615 0.000063278 3 17 0.000000000 0.000214922 -0.000036882 4 17 0.000000000 -0.000214922 -0.000036882 5 17 0.000342997 0.000000000 -0.000001679 6 17 -0.000342997 0.000000000 -0.000001679 7 35 0.000000000 -0.000154449 -0.000024717 8 35 0.000000000 0.000154449 -0.000024717 ------------------------------------------------------------------- Cartesian Forces: Max 0.000342997 RMS 0.000152880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000310946 RMS 0.000141717 Search for a local minimum. Step number 6 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 DE= -1.16D-05 DEPred=-8.71D-06 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 1.45D-02 DXNew= 1.4270D+00 4.3374D-02 Trust test= 1.34D+00 RLast= 1.45D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00872 0.06351 0.08882 0.10505 0.12367 Eigenvalues --- 0.13854 0.13854 0.13921 0.13921 0.16026 Eigenvalues --- 0.16258 0.16971 0.17088 0.17088 0.17841 Eigenvalues --- 0.18246 0.19000 0.21923 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-2.01981579D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.71709 -0.83345 0.11637 Iteration 1 RMS(Cart)= 0.00355524 RMS(Int)= 0.00000628 Iteration 2 RMS(Cart)= 0.00000555 RMS(Int)= 0.00000168 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000168 ClnCor: largest displacement from symmetrization is 3.25D-12 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95765 -0.00014 -0.00150 0.00107 -0.00043 3.95721 R2 4.34375 -0.00015 0.00014 -0.00077 -0.00063 4.34312 R3 4.34375 -0.00015 0.00014 -0.00077 -0.00063 4.34312 R4 4.29896 -0.00006 0.00074 -0.00154 -0.00080 4.29816 R5 3.95765 -0.00014 -0.00150 0.00107 -0.00043 3.95721 R6 4.34375 -0.00015 0.00014 -0.00077 -0.00063 4.34312 R7 4.34375 -0.00015 0.00014 -0.00077 -0.00063 4.34312 R8 4.29896 -0.00006 0.00074 -0.00154 -0.00080 4.29816 A1 1.91886 -0.00008 -0.00126 -0.00019 -0.00145 1.91742 A2 1.91886 -0.00008 -0.00126 -0.00019 -0.00145 1.91742 A3 2.11536 0.00031 0.00325 0.00135 0.00461 2.11997 A4 1.57473 -0.00018 0.00046 -0.00110 -0.00064 1.57409 A5 1.93024 -0.00006 -0.00104 -0.00029 -0.00134 1.92890 A6 1.93024 -0.00006 -0.00104 -0.00029 -0.00134 1.92890 A7 1.91886 -0.00008 -0.00126 -0.00019 -0.00145 1.91742 A8 1.91886 -0.00008 -0.00126 -0.00019 -0.00145 1.91742 A9 2.11536 0.00031 0.00325 0.00135 0.00461 2.11997 A10 1.57473 -0.00018 0.00046 -0.00110 -0.00064 1.57409 A11 1.93024 -0.00006 -0.00104 -0.00029 -0.00134 1.92890 A12 1.93024 -0.00006 -0.00104 -0.00029 -0.00134 1.92890 A13 1.56684 0.00018 -0.00046 0.00110 0.00063 1.56748 A14 1.56684 0.00018 -0.00046 0.00110 0.00063 1.56748 D1 -1.93822 0.00016 0.00226 0.00139 0.00364 -1.93457 D2 0.00543 0.00000 0.00090 0.00073 0.00163 0.00706 D3 1.96305 -0.00015 -0.00021 -0.00008 -0.00028 1.96277 D4 1.93822 -0.00016 -0.00226 -0.00139 -0.00364 1.93457 D5 -0.00543 0.00000 -0.00090 -0.00073 -0.00163 -0.00706 D6 -1.96305 0.00015 0.00021 0.00008 0.00028 -1.96277 D7 1.93822 -0.00016 -0.00226 -0.00139 -0.00364 1.93457 D8 -0.00543 0.00000 -0.00090 -0.00073 -0.00163 -0.00706 D9 -1.96305 0.00015 0.00021 0.00008 0.00028 -1.96277 D10 -1.93822 0.00016 0.00226 0.00139 0.00364 -1.93457 D11 0.00543 0.00000 0.00090 0.00073 0.00163 0.00706 D12 1.96305 -0.00015 -0.00021 -0.00008 -0.00028 1.96277 Item Value Threshold Converged? Maximum Force 0.000311 0.000450 YES RMS Force 0.000142 0.000300 YES Maximum Displacement 0.011953 0.001800 NO RMS Displacement 0.003555 0.001200 NO Predicted change in Energy=-3.253743D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.622429 0.484607 2 13 0 0.000000 -1.622429 0.484607 3 17 0 0.000000 -2.620968 2.325269 4 17 0 0.000000 2.620968 2.325269 5 17 0 -1.627805 0.000000 0.476495 6 17 0 1.627805 0.000000 0.476495 7 35 0 0.000000 2.761578 -1.484054 8 35 0 0.000000 -2.761578 -1.484054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.244857 0.000000 3 Cl 4.625414 2.094068 0.000000 4 Cl 2.094068 4.625414 5.241936 0.000000 5 Cl 2.298280 2.298280 3.596830 3.596830 0.000000 6 Cl 2.298280 2.298280 3.596830 3.596830 3.255609 7 Br 2.274486 4.805740 6.594145 3.811917 3.757634 8 Br 4.805740 2.274486 3.811917 6.594145 3.757634 6 7 8 6 Cl 0.000000 7 Br 3.757634 0.000000 8 Br 3.757634 5.523156 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.622429 0.460363 2 13 0 0.000000 -1.622429 0.460363 3 17 0 0.000000 -2.620968 2.301025 4 17 0 0.000000 2.620968 2.301025 5 17 0 -1.627805 0.000000 0.452251 6 17 0 1.627805 0.000000 0.452251 7 35 0 0.000000 2.761578 -1.508298 8 35 0 0.000000 -2.761578 -1.508298 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5380855 0.2512436 0.1958763 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 48 symmetry adapted cartesian basis functions of A1 symmetry. There are 17 symmetry adapted cartesian basis functions of A2 symmetry. There are 26 symmetry adapted cartesian basis functions of B1 symmetry. There are 39 symmetry adapted cartesian basis functions of B2 symmetry. There are 45 symmetry adapted basis functions of A1 symmetry. There are 17 symmetry adapted basis functions of A2 symmetry. There are 25 symmetry adapted basis functions of B1 symmetry. There are 37 symmetry adapted basis functions of B2 symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 825.8396413001 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 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= 4230. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.48D-03 NBF= 45 17 25 37 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 45 17 25 37 Initial guess from the checkpoint file: "H:\Comp lab - inorganic\Part 2\SB_3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (A1) (B1) (B2) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (A2) (B2) (A1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=37734152. 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) = -2352.41626653 A.U. after 7 cycles NFock= 7 Conv=0.43D-08 -V/T= 2.0097 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000000 0.000049389 0.000090332 2 13 0.000000000 -0.000049389 0.000090332 3 17 0.000000000 0.000048411 -0.000048627 4 17 0.000000000 -0.000048411 -0.000048627 5 17 0.000128857 0.000000000 -0.000000859 6 17 -0.000128857 0.000000000 -0.000000859 7 35 0.000000000 0.000009280 -0.000040846 8 35 0.000000000 -0.000009280 -0.000040846 ------------------------------------------------------------------- Cartesian Forces: Max 0.000128857 RMS 0.000052968 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000094234 RMS 0.000043133 Search for a local minimum. Step number 7 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 DE= -4.14D-06 DEPred=-3.25D-06 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 1.13D-02 DXNew= 1.4270D+00 3.3798D-02 Trust test= 1.27D+00 RLast= 1.13D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00855 0.06301 0.08882 0.10533 0.12093 Eigenvalues --- 0.13570 0.13837 0.13837 0.13904 0.13904 Eigenvalues --- 0.16273 0.16987 0.17088 0.17088 0.17321 Eigenvalues --- 0.17842 0.19001 0.19845 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-1.69817434D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.20626 -0.19848 -0.07048 0.06269 Iteration 1 RMS(Cart)= 0.00070432 RMS(Int)= 0.00000100 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000097 ClnCor: largest displacement from symmetrization is 3.25D-12 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95721 -0.00007 -0.00047 0.00009 -0.00039 3.95683 R2 4.34312 -0.00004 -0.00050 0.00008 -0.00042 4.34270 R3 4.34312 -0.00004 -0.00050 0.00008 -0.00042 4.34270 R4 4.29816 0.00004 0.00014 0.00015 0.00029 4.29844 R5 3.95721 -0.00007 -0.00047 0.00009 -0.00039 3.95683 R6 4.34312 -0.00004 -0.00050 0.00008 -0.00042 4.34270 R7 4.34312 -0.00004 -0.00050 0.00008 -0.00042 4.34270 R8 4.29816 0.00004 0.00014 0.00015 0.00029 4.29844 A1 1.91742 0.00000 -0.00006 0.00001 -0.00006 1.91736 A2 1.91742 0.00000 -0.00006 0.00001 -0.00006 1.91736 A3 2.11997 0.00003 0.00046 0.00003 0.00049 2.12046 A4 1.57409 -0.00009 -0.00061 -0.00006 -0.00068 1.57342 A5 1.92890 0.00001 -0.00001 -0.00001 -0.00002 1.92889 A6 1.92890 0.00001 -0.00001 -0.00001 -0.00002 1.92889 A7 1.91742 0.00000 -0.00006 0.00001 -0.00006 1.91736 A8 1.91742 0.00000 -0.00006 0.00001 -0.00006 1.91736 A9 2.11997 0.00003 0.00046 0.00003 0.00049 2.12046 A10 1.57409 -0.00009 -0.00061 -0.00006 -0.00068 1.57342 A11 1.92890 0.00001 -0.00001 -0.00001 -0.00002 1.92889 A12 1.92890 0.00001 -0.00001 -0.00001 -0.00002 1.92889 A13 1.56748 0.00009 0.00061 0.00006 0.00067 1.56815 A14 1.56748 0.00009 0.00061 0.00006 0.00067 1.56815 D1 -1.93457 0.00003 0.00049 0.00033 0.00082 -1.93376 D2 0.00706 0.00000 0.00017 0.00031 0.00049 0.00754 D3 1.96277 -0.00002 -0.00009 0.00028 0.00019 1.96296 D4 1.93457 -0.00003 -0.00049 -0.00033 -0.00082 1.93376 D5 -0.00706 0.00000 -0.00017 -0.00031 -0.00049 -0.00754 D6 -1.96277 0.00002 0.00009 -0.00028 -0.00019 -1.96296 D7 1.93457 -0.00003 -0.00049 -0.00033 -0.00082 1.93376 D8 -0.00706 0.00000 -0.00017 -0.00031 -0.00049 -0.00754 D9 -1.96277 0.00002 0.00009 -0.00028 -0.00019 -1.96296 D10 -1.93457 0.00003 0.00049 0.00033 0.00082 -1.93376 D11 0.00706 0.00000 0.00017 0.00031 0.00049 0.00754 D12 1.96277 -0.00002 -0.00009 0.00028 0.00019 1.96296 Item Value Threshold Converged? Maximum Force 0.000094 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.001586 0.001800 YES RMS Displacement 0.000704 0.001200 YES Predicted change in Energy=-2.371649D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 2.0941 -DE/DX = -0.0001 ! ! R2 R(1,5) 2.2983 -DE/DX = 0.0 ! ! R3 R(1,6) 2.2983 -DE/DX = 0.0 ! ! R4 R(1,7) 2.2745 -DE/DX = 0.0 ! ! R5 R(2,3) 2.0941 -DE/DX = -0.0001 ! ! R6 R(2,5) 2.2983 -DE/DX = 0.0 ! ! R7 R(2,6) 2.2983 -DE/DX = 0.0 ! ! R8 R(2,8) 2.2745 -DE/DX = 0.0 ! ! A1 A(4,1,5) 109.8598 -DE/DX = 0.0 ! ! A2 A(4,1,6) 109.8598 -DE/DX = 0.0 ! ! A3 A(4,1,7) 121.4652 -DE/DX = 0.0 ! ! A4 A(5,1,6) 90.1888 -DE/DX = -0.0001 ! ! A5 A(5,1,7) 110.5181 -DE/DX = 0.0 ! ! A6 A(6,1,7) 110.5181 -DE/DX = 0.0 ! ! A7 A(3,2,5) 109.8598 -DE/DX = 0.0 ! ! A8 A(3,2,6) 109.8598 -DE/DX = 0.0 ! ! A9 A(3,2,8) 121.4652 -DE/DX = 0.0 ! ! A10 A(5,2,6) 90.1888 -DE/DX = -0.0001 ! ! A11 A(5,2,8) 110.5181 -DE/DX = 0.0 ! ! A12 A(6,2,8) 110.5181 -DE/DX = 0.0 ! ! A13 A(1,5,2) 89.8097 -DE/DX = 0.0001 ! ! A14 A(1,6,2) 89.8097 -DE/DX = 0.0001 ! ! D1 D(4,1,5,2) -110.8429 -DE/DX = 0.0 ! ! D2 D(6,1,5,2) 0.4044 -DE/DX = 0.0 ! ! D3 D(7,1,5,2) 112.4584 -DE/DX = 0.0 ! ! D4 D(4,1,6,2) 110.8429 -DE/DX = 0.0 ! ! D5 D(5,1,6,2) -0.4044 -DE/DX = 0.0 ! ! D6 D(7,1,6,2) -112.4584 -DE/DX = 0.0 ! ! D7 D(3,2,5,1) 110.8429 -DE/DX = 0.0 ! ! D8 D(6,2,5,1) -0.4044 -DE/DX = 0.0 ! ! D9 D(8,2,5,1) -112.4584 -DE/DX = 0.0 ! ! D10 D(3,2,6,1) -110.8429 -DE/DX = 0.0 ! ! D11 D(5,2,6,1) 0.4044 -DE/DX = 0.0 ! ! D12 D(8,2,6,1) 112.4584 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.622429 0.484607 2 13 0 0.000000 -1.622429 0.484607 3 17 0 0.000000 -2.620968 2.325269 4 17 0 0.000000 2.620968 2.325269 5 17 0 -1.627805 0.000000 0.476495 6 17 0 1.627805 0.000000 0.476495 7 35 0 0.000000 2.761578 -1.484054 8 35 0 0.000000 -2.761578 -1.484054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.244857 0.000000 3 Cl 4.625414 2.094068 0.000000 4 Cl 2.094068 4.625414 5.241936 0.000000 5 Cl 2.298280 2.298280 3.596830 3.596830 0.000000 6 Cl 2.298280 2.298280 3.596830 3.596830 3.255609 7 Br 2.274486 4.805740 6.594145 3.811917 3.757634 8 Br 4.805740 2.274486 3.811917 6.594145 3.757634 6 7 8 6 Cl 0.000000 7 Br 3.757634 0.000000 8 Br 3.757634 5.523156 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.622429 0.460363 2 13 0 0.000000 -1.622429 0.460363 3 17 0 0.000000 -2.620968 2.301025 4 17 0 0.000000 2.620968 2.301025 5 17 0 -1.627805 0.000000 0.452251 6 17 0 1.627805 0.000000 0.452251 7 35 0 0.000000 2.761578 -1.508298 8 35 0 0.000000 -2.761578 -1.508298 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5380855 0.2512436 0.1958763 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (A1) (B1) (B2) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (A2) (B2) (A1) Virtual (A1) (B2) (B1) (B2) (A1) (A2) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) (A1) (B1) (A2) (B1) (A2) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.59188-101.59186-101.53725-101.53724 -56.16351 Alpha occ. eigenvalues -- -56.16349 -9.52759 -9.52754 -9.47100 -9.47097 Alpha occ. eigenvalues -- -7.28557 -7.28555 -7.28469 -7.28468 -7.28126 Alpha occ. eigenvalues -- -7.28123 -7.23061 -7.23061 -7.22595 -7.22595 Alpha occ. eigenvalues -- -7.22573 -7.22573 -4.25134 -4.25133 -2.80533 Alpha occ. eigenvalues -- -2.80533 -2.80454 -2.80451 -2.80283 -2.80282 Alpha occ. eigenvalues -- -0.91066 -0.88779 -0.83717 -0.83561 -0.78017 Alpha occ. eigenvalues -- -0.77944 -0.51119 -0.50850 -0.46392 -0.43576 Alpha occ. eigenvalues -- -0.42583 -0.41246 -0.41198 -0.40145 -0.38670 Alpha occ. eigenvalues -- -0.37258 -0.35483 -0.35256 -0.35062 -0.34939 Alpha occ. eigenvalues -- -0.32294 -0.32279 -0.31973 -0.31905 Alpha virt. eigenvalues -- -0.06382 -0.04776 -0.03205 0.01417 0.01938 Alpha virt. eigenvalues -- 0.02806 0.03023 0.05133 0.08362 0.11542 Alpha virt. eigenvalues -- 0.13390 0.14620 0.14931 0.17124 0.18197 Alpha virt. eigenvalues -- 0.19685 0.27897 0.32839 0.32997 0.33496 Alpha virt. eigenvalues -- 0.33674 0.34863 0.37523 0.37702 0.37830 Alpha virt. eigenvalues -- 0.40927 0.43213 0.43773 0.47860 0.47935 Alpha virt. eigenvalues -- 0.50566 0.51292 0.52096 0.53697 0.54150 Alpha virt. eigenvalues -- 0.54397 0.55279 0.55284 0.58698 0.61779 Alpha virt. eigenvalues -- 0.61986 0.63118 0.64145 0.65064 0.65087 Alpha virt. eigenvalues -- 0.66683 0.69195 0.74022 0.79886 0.80706 Alpha virt. eigenvalues -- 0.81563 0.84437 0.84530 0.85543 0.85677 Alpha virt. eigenvalues -- 0.85767 0.86033 0.89697 0.95223 0.95318 Alpha virt. eigenvalues -- 0.97354 0.97527 1.05750 1.06515 1.09192 Alpha virt. eigenvalues -- 1.14452 1.25489 1.25832 19.15965 19.51565 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.290158 -0.043830 -0.004534 0.420011 0.199019 0.199019 2 Al -0.043830 11.290158 0.420011 -0.004534 0.199019 0.199019 3 Cl -0.004534 0.420011 16.823758 0.000022 -0.018396 -0.018396 4 Cl 0.420011 -0.004534 0.000022 16.823758 -0.018396 -0.018396 5 Cl 0.199019 0.199019 -0.018396 -0.018396 16.883984 -0.049951 6 Cl 0.199019 0.199019 -0.018396 -0.018396 -0.049951 16.883984 7 Br 0.449431 -0.002325 -0.000003 -0.017315 -0.018069 -0.018069 8 Br -0.002325 0.449431 -0.017315 -0.000003 -0.018069 -0.018069 7 8 1 Al 0.449431 -0.002325 2 Al -0.002325 0.449431 3 Cl -0.000003 -0.017315 4 Cl -0.017315 -0.000003 5 Cl -0.018069 -0.018069 6 Cl -0.018069 -0.018069 7 Br 6.755110 0.000004 8 Br 0.000004 6.755110 Mulliken charges: 1 1 Al 0.493052 2 Al 0.493052 3 Cl -0.185147 4 Cl -0.185147 5 Cl -0.159141 6 Cl -0.159141 7 Br -0.148764 8 Br -0.148764 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.493052 2 Al 0.493052 3 Cl -0.185147 4 Cl -0.185147 5 Cl -0.159141 6 Cl -0.159141 7 Br -0.148764 8 Br -0.148764 Electronic spatial extent (au): = 2831.1195 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1670 Tot= 0.1670 Quadrupole moment (field-independent basis, Debye-Ang): XX= -102.9042 YY= -116.8822 ZZ= -114.5114 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.5284 YY= -5.4496 ZZ= -3.0788 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -115.0858 XYY= 0.0000 XXY= 0.0000 XXZ= -32.7191 XZZ= 0.0000 YZZ= 0.0000 YYZ= -37.8621 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -521.5803 YYYY= -3098.3818 ZZZZ= -1427.3226 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -572.9521 XXZZ= -330.4111 YYZZ= -767.7565 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 8.258396413001D+02 E-N=-7.235103590711D+03 KE= 2.329922156008D+03 Symmetry A1 KE= 1.052370598731D+03 Symmetry A2 KE= 1.119186581246D+02 Symmetry B1 KE= 4.820981812558D+02 Symmetry B2 KE= 6.835347178970D+02 1|1| IMPERIAL COLLEGE-CHWS-LAP82|FOpt|RB3LYP|Gen|Al2Br2Cl4|SB4510|18-N ov-2013|0||# opt b3lyp/gen geom=connectivity pseudo=read gfinput||Isom er 3 optimization||0,1|Al,0.,1.6224286695,0.484606591|Al,0.,-1.6224286 695,0.484606591|Cl,0.,-2.6209680985,2.3252689438|Cl,0.,2.6209680985,2. 3252689438|Cl,-1.6278046928,0.,0.4764949027|Cl,1.6278046928,0.,0.47649 49027|Br,0.,2.7615781731,-1.4840540475|Br,0.,-2.7615781731,-1.48405404 75||Version=EM64W-G09RevD.01|State=1-A1|HF=-2352.4162665|RMSD=4.339e-0 09|RMSF=5.297e-005|Dipole=0.,0.,0.0657195|Quadrupole=6.3406319,-4.0516 382,-2.2889937,0.,0.,0.|PG=C02V [SGV(Al2Br2Cl2),SGV'(Cl2)]||@ THERE IS AN OLD, OLD RECIPE IN MAINE FOR STEWING COOT. PLACE THE BIRD IN A KETTLE OF WATER WITH A RED BUILDING BRICK FREE OF MORTAR AND BLEMISHES. PARBOIL THE COOT AND BRICK TOGETHER FOR THREE HOURS. POUR OFF THE WATER, REFILL THE KETTLE, AND AGAIN PARBOIL FOR THREE HOURS. ONCE AGAIN POUR OFF THE WATER, FOR THE LAST TIME ADD FRESH WATER, AND LET THE COOT AND BRICK SIMMER TOGETHER OVERNIGHT. IN THE MORNING, THROW AWAY THE COOT AND EAT THE BRICK. Job cpu time: 0 days 0 hours 8 minutes 54.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 18 15:25:07 2013.