Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5336. 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_2_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 2 optimization --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al -0.1676 1.36536 0.54118 Al -0.20223 -2.11407 -0.22156 Br 1.40802 -0.39916 0.20063 Cl -0.26818 -3.61457 1.44029 Cl -0.21196 2.03411 2.67857 Cl -0.15788 -2.78282 -2.35895 Cl -1.77785 -0.34955 0.11899 Br -0.09724 2.96634 -1.23195 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.39 estimate D2E/DX2 ! ! R2 R(1,5) 2.24 estimate D2E/DX2 ! ! R3 R(1,7) 2.39 estimate D2E/DX2 ! ! R4 R(1,8) 2.39 estimate D2E/DX2 ! ! R5 R(2,3) 2.39 estimate D2E/DX2 ! ! R6 R(2,4) 2.24 estimate D2E/DX2 ! ! R7 R(2,6) 2.24 estimate D2E/DX2 ! ! R8 R(2,7) 2.39 estimate D2E/DX2 ! ! A1 A(3,1,5) 111.6807 estimate D2E/DX2 ! ! A2 A(3,1,7) 83.6412 estimate D2E/DX2 ! ! A3 A(3,1,8) 111.6807 estimate D2E/DX2 ! ! A4 A(5,1,7) 111.6807 estimate D2E/DX2 ! ! A5 A(5,1,8) 120.5646 estimate D2E/DX2 ! ! A6 A(7,1,8) 111.6807 estimate D2E/DX2 ! ! A7 A(3,2,4) 111.6807 estimate D2E/DX2 ! ! A8 A(3,2,6) 111.6807 estimate D2E/DX2 ! ! A9 A(3,2,7) 83.6412 estimate D2E/DX2 ! ! A10 A(4,2,6) 120.5646 estimate D2E/DX2 ! ! A11 A(4,2,7) 111.6807 estimate D2E/DX2 ! ! A12 A(6,2,7) 111.6807 estimate D2E/DX2 ! ! A13 A(1,3,2) 96.3588 estimate D2E/DX2 ! ! A14 A(1,7,2) 96.3588 estimate D2E/DX2 ! ! D1 D(5,1,3,2) 110.8373 estimate D2E/DX2 ! ! D2 D(7,1,3,2) 0.0 estimate D2E/DX2 ! ! D3 D(8,1,3,2) -110.8373 estimate D2E/DX2 ! ! D4 D(3,1,7,2) 0.0 estimate D2E/DX2 ! ! D5 D(5,1,7,2) -110.8373 estimate D2E/DX2 ! ! D6 D(8,1,7,2) 110.8373 estimate D2E/DX2 ! ! D7 D(4,2,3,1) -110.8373 estimate D2E/DX2 ! ! D8 D(6,2,3,1) 110.8373 estimate D2E/DX2 ! ! D9 D(7,2,3,1) 0.0 estimate D2E/DX2 ! ! D10 D(3,2,7,1) 0.0 estimate D2E/DX2 ! ! D11 D(4,2,7,1) 110.8373 estimate D2E/DX2 ! ! D12 D(6,2,7,1) -110.8373 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 -0.167600 1.365364 0.541184 2 13 0 -0.202232 -2.114074 -0.221563 3 35 0 1.408022 -0.399158 0.200628 4 17 0 -0.268179 -3.614573 1.440290 5 17 0 -0.211956 2.034108 2.678569 6 17 0 -0.157875 -2.782818 -2.358948 7 17 0 -1.777853 -0.349552 0.118992 8 35 0 -0.097236 2.966342 -1.231954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.562229 0.000000 3 Br 2.390000 2.390000 0.000000 4 Cl 5.061450 2.240000 3.832141 0.000000 5 Cl 2.240000 5.061450 3.832141 5.783086 0.000000 6 Cl 5.061450 2.240000 3.832141 3.890783 6.970099 7 Cl 2.390000 2.390000 3.187307 3.832141 3.832141 8 Br 2.390000 5.180979 3.955336 7.104826 4.021742 6 7 8 6 Cl 0.000000 7 Cl 3.832141 0.000000 8 Br 5.858894 3.955336 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.365364 0.541184 -0.167600 2 13 0 -2.114074 -0.221563 -0.202232 3 35 0 -0.399158 0.200628 1.408022 4 17 0 -3.614573 1.440290 -0.268179 5 17 0 2.034108 2.678569 -0.211956 6 17 0 -2.782818 -2.358948 -0.157875 7 17 0 -0.349552 0.118992 -1.777853 8 35 0 2.966342 -1.231954 -0.097236 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5467862 0.2491381 0.2102037 General basis read from cards: (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 13 No pseudopotential on this center. 2 13 No pseudopotential on this center. 3 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 4 17 No pseudopotential on this center. 5 17 No pseudopotential on this center. 6 17 No pseudopotential on this center. 7 17 No pseudopotential on this center. 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 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 7 0 S 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 **** 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 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 752.8705253673 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 676 LenP2D= 3986. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 8.41D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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 canonical form, NReq=31230093. 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) = -2352.38180539 A.U. after 12 cycles NFock= 12 Conv=0.68D-08 -V/T= 2.0099 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.58967-101.53938-101.53931-101.53879 -56.18863 Alpha occ. eigenvalues -- -56.18459 -9.52387 -9.47071 -9.47063 -9.47016 Alpha occ. eigenvalues -- -7.28271 -7.28035 -7.27776 -7.23108 -7.23100 Alpha occ. eigenvalues -- -7.23050 -7.22562 -7.22554 -7.22537 -7.22529 Alpha occ. eigenvalues -- -7.22508 -7.22483 -4.27115 -4.26915 -2.82605 Alpha occ. eigenvalues -- -2.82436 -2.82375 -2.82227 -2.82223 -2.82034 Alpha occ. eigenvalues -- -0.89498 -0.85597 -0.82721 -0.82369 -0.82112 Alpha occ. eigenvalues -- -0.77507 -0.51607 -0.49344 -0.45421 -0.42707 Alpha occ. eigenvalues -- -0.42361 -0.40613 -0.39148 -0.38720 -0.38525 Alpha occ. eigenvalues -- -0.37094 -0.35019 -0.34922 -0.34400 -0.34302 Alpha occ. eigenvalues -- -0.34020 -0.33560 -0.32178 -0.31851 Alpha virt. eigenvalues -- -0.10536 -0.08104 -0.05826 -0.00893 0.00632 Alpha virt. eigenvalues -- 0.01436 0.01887 0.02093 0.07858 0.12015 Alpha virt. eigenvalues -- 0.12622 0.13795 0.14325 0.16872 0.16991 Alpha virt. eigenvalues -- 0.17797 0.31292 0.32385 0.33672 0.33919 Alpha virt. eigenvalues -- 0.34787 0.35389 0.37864 0.39327 0.40913 Alpha virt. eigenvalues -- 0.42478 0.44482 0.45966 0.47321 0.47919 Alpha virt. eigenvalues -- 0.49185 0.50118 0.51032 0.51888 0.51983 Alpha virt. eigenvalues -- 0.53661 0.54666 0.56789 0.57463 0.58469 Alpha virt. eigenvalues -- 0.58815 0.60289 0.61762 0.62821 0.64337 Alpha virt. eigenvalues -- 0.66219 0.67501 0.73597 0.81402 0.82705 Alpha virt. eigenvalues -- 0.84318 0.85590 0.85630 0.85736 0.85831 Alpha virt. eigenvalues -- 0.85936 0.86493 0.89585 0.89864 0.90848 Alpha virt. eigenvalues -- 0.92526 0.92913 0.96368 1.01348 1.05832 Alpha virt. eigenvalues -- 1.14931 1.16586 1.18587 19.09412 19.62151 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.273889 -0.033577 0.225465 -0.003329 0.364587 -0.003307 2 Al -0.033577 11.231524 0.229741 0.369789 -0.003658 0.369506 3 Br 0.225465 0.229741 6.737670 -0.014515 -0.014325 -0.014557 4 Cl -0.003329 0.369789 -0.014515 16.925604 0.000019 -0.012342 5 Cl 0.364587 -0.003658 -0.014325 0.000019 16.933978 -0.000001 6 Cl -0.003307 0.369506 -0.014557 -0.012342 -0.000001 16.925598 7 Cl 0.175019 0.181156 -0.076698 -0.011450 -0.011358 -0.011486 8 Br 0.404616 -0.003023 -0.016249 -0.000001 -0.012762 0.000013 7 8 1 Al 0.175019 0.404616 2 Al 0.181156 -0.003023 3 Br -0.076698 -0.016249 4 Cl -0.011450 -0.000001 5 Cl -0.011358 -0.012762 6 Cl -0.011486 0.000013 7 Cl 17.014860 -0.012314 8 Br -0.012314 6.826962 Mulliken charges: 1 1 Al 0.596637 2 Al 0.658543 3 Br -0.056532 4 Cl -0.253774 5 Cl -0.256480 6 Cl -0.253423 7 Cl -0.247729 8 Br -0.187242 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.596637 2 Al 0.658543 3 Br -0.056532 4 Cl -0.253774 5 Cl -0.256480 6 Cl -0.253423 7 Cl -0.247729 8 Br -0.187242 Electronic spatial extent (au): = 3503.4164 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0654 Y= -0.0580 Z= 0.4677 Tot= 0.4758 Quadrupole moment (field-independent basis, Debye-Ang): XX= -120.7864 YY= -118.0104 ZZ= -104.2850 XY= -0.9624 XZ= -0.4101 YZ= 0.4201 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.4258 YY= -3.6498 ZZ= 10.0756 XY= -0.9624 XZ= -0.4101 YZ= 0.4201 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 104.9033 YYY= -41.9091 ZZZ= 46.6648 XYY= 33.7543 XXY= -14.8520 XXZ= 18.6544 XZZ= 28.3646 YZZ= -11.6315 YYZ= 17.9360 XYZ= -0.0665 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3559.2034 YYYY= -1472.1555 ZZZZ= -568.4675 XXXY= -135.8638 XXXZ= -36.1951 YYYX= -168.7826 YYYZ= 14.5237 ZZZX= -29.1981 ZZZY= 14.4904 XXYY= -855.8355 XXZZ= -641.1858 YYZZ= -342.1346 XXYZ= 6.6129 YYXZ= -10.2050 ZZXY= -39.0127 N-N= 7.528705253673D+02 E-N=-7.088897918694D+03 KE= 2.329261102408D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 676 LenP2D= 3986. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.015931424 0.021817885 0.013495066 2 13 -0.016144771 -0.027919000 -0.006465124 3 35 0.033203563 -0.001445417 0.001044376 4 17 0.000638909 0.025097341 -0.027761181 5 17 0.000270672 -0.011254793 -0.034905380 6 17 -0.001211972 0.011215132 0.035631357 7 17 0.000432198 -0.000806247 0.000127780 8 35 -0.001257175 -0.016704901 0.018833106 ------------------------------------------------------------------- Cartesian Forces: Max 0.035631357 RMS 0.018118404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037427916 RMS 0.014085951 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 --- 0.00301 0.08882 0.09333 0.09549 0.11379 Eigenvalues --- 0.12112 0.12113 0.12113 0.12115 0.12215 Eigenvalues --- 0.12745 0.16534 0.17088 0.17088 0.17088 Eigenvalues --- 0.17822 0.18170 0.25000 RFO step: Lambda=-3.46383283D-02 EMin= 3.01307568D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.694 Iteration 1 RMS(Cart)= 0.06508482 RMS(Int)= 0.00076803 Iteration 2 RMS(Cart)= 0.00124695 RMS(Int)= 0.00030293 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00030293 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.51645 0.01466 0.00000 0.07508 0.07533 4.59178 R2 4.23299 -0.03667 0.00000 -0.12383 -0.12383 4.10916 R3 4.51645 -0.00835 0.00000 -0.03232 -0.03260 4.48385 R4 4.51645 -0.02520 0.00000 -0.14165 -0.14165 4.37479 R5 4.51645 0.01361 0.00000 0.06956 0.06983 4.58628 R6 4.23299 -0.03743 0.00000 -0.12638 -0.12638 4.10660 R7 4.23299 -0.03737 0.00000 -0.12619 -0.12619 4.10680 R8 4.51645 -0.00928 0.00000 -0.03620 -0.03646 4.47998 A1 1.94920 -0.00303 0.00000 -0.00491 -0.00489 1.94431 A2 1.45981 0.01700 0.00000 0.04388 0.04380 1.50362 A3 1.94920 -0.00190 0.00000 -0.00051 -0.00053 1.94866 A4 1.94920 -0.00430 0.00000 -0.01063 -0.01073 1.93847 A5 2.10425 0.00041 0.00000 -0.00560 -0.00576 2.09849 A6 1.94920 -0.00343 0.00000 -0.00737 -0.00757 1.94163 A7 1.94920 -0.00266 0.00000 -0.00309 -0.00313 1.94607 A8 1.94920 -0.00249 0.00000 -0.00313 -0.00313 1.94606 A9 1.45981 0.01739 0.00000 0.04574 0.04574 1.50556 A10 2.10425 0.00041 0.00000 -0.00588 -0.00605 2.09820 A11 1.94920 -0.00398 0.00000 -0.00905 -0.00922 1.93997 A12 1.94920 -0.00381 0.00000 -0.00908 -0.00925 1.93995 A13 1.68178 -0.02287 0.00000 -0.07118 -0.07001 1.61177 A14 1.68178 -0.01152 0.00000 -0.01844 -0.01954 1.66224 D1 1.93448 0.00200 0.00000 0.00587 0.00587 1.94035 D2 0.00000 0.00021 0.00000 0.00067 0.00068 0.00068 D3 -1.93448 -0.00254 0.00000 -0.00819 -0.00828 -1.94276 D4 0.00000 -0.00021 0.00000 -0.00067 -0.00070 -0.00070 D5 -1.93448 -0.00333 0.00000 -0.01184 -0.01171 -1.94619 D6 1.93448 0.00414 0.00000 0.01535 0.01526 1.94974 D7 -1.93448 -0.00250 0.00000 -0.00835 -0.00841 -1.94288 D8 1.93448 0.00226 0.00000 0.00697 0.00702 1.94150 D9 0.00000 -0.00021 0.00000 -0.00067 -0.00068 -0.00068 D10 0.00000 0.00021 0.00000 0.00067 0.00070 0.00070 D11 1.93448 0.00389 0.00000 0.01457 0.01448 1.94896 D12 -1.93448 -0.00365 0.00000 -0.01319 -0.01308 -1.94756 Item Value Threshold Converged? Maximum Force 0.037428 0.000450 NO RMS Force 0.014086 0.000300 NO Maximum Displacement 0.168561 0.001800 NO RMS Displacement 0.065416 0.001200 NO Predicted change in Energy=-1.727971D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.166211 1.338433 0.531809 2 13 0 -0.200911 -2.084767 -0.215168 3 35 0 1.497221 -0.401911 0.202501 4 17 0 -0.288706 -3.543946 1.392794 5 17 0 -0.232102 1.990962 2.605020 6 17 0 -0.180110 -2.740258 -2.287076 7 17 0 -1.781518 -0.349409 0.117182 8 35 0 -0.122572 2.896535 -1.179864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.503922 0.000000 3 Br 2.429865 2.426953 0.000000 4 Cl 4.959226 2.173121 3.805091 0.000000 5 Cl 2.174474 4.956409 3.806375 5.666384 0.000000 6 Cl 4.958026 2.173224 3.805167 3.768176 6.805861 7 Cl 2.372750 2.370704 3.280269 3.749765 3.750648 8 Br 2.315040 5.074460 3.926119 6.937288 3.893251 6 7 8 6 Cl 0.000000 7 Cl 3.749816 0.000000 8 Br 5.744795 3.869184 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.349948 0.516847 -0.172954 2 13 0 -2.077146 -0.211748 -0.213568 3 35 0 -0.398296 0.212386 1.486924 4 17 0 -3.527151 1.403265 -0.321608 5 17 0 2.014076 2.585775 -0.255482 6 17 0 -2.744064 -2.279773 -0.176151 7 17 0 -0.334178 0.096546 -1.790672 8 35 0 2.898467 -1.202817 -0.107744 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5575150 0.2550894 0.2201891 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 766.5897982430 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 680 LenP2D= 4036. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 7.46D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "H:\Comp lab - inorganic\Part 2\SB_2_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.003532 0.000761 0.002172 Ang= 0.48 deg. 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 canonical form, NReq=31230093. 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) = -2352.40106549 A.U. after 11 cycles NFock= 11 Conv=0.51D-08 -V/T= 2.0098 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 680 LenP2D= 4036. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.011223445 0.008399500 0.011696156 2 13 -0.011443558 -0.015536736 -0.003679820 3 35 0.018437097 -0.000889704 0.000703875 4 17 0.000643636 0.016079480 -0.017050166 5 17 0.000377391 -0.007625006 -0.021793737 6 17 -0.000533411 0.007524551 0.022202894 7 17 0.004293175 -0.000709419 0.000251994 8 35 -0.000550885 -0.007242666 0.007668804 ------------------------------------------------------------------- Cartesian Forces: Max 0.022202894 RMS 0.010847004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023440914 RMS 0.008551827 Search for a local minimum. Step number 2 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.93D-02 DEPred=-1.73D-02 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 3.02D-01 DXNew= 5.0454D-01 9.0481D-01 Trust test= 1.11D+00 RLast= 3.02D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00299 0.09252 0.09378 0.09887 0.10566 Eigenvalues --- 0.10855 0.12238 0.12695 0.12716 0.12731 Eigenvalues --- 0.12732 0.14106 0.16482 0.17088 0.17088 Eigenvalues --- 0.17366 0.17920 0.24188 RFO step: Lambda=-2.35723500D-03 EMin= 2.99396316D-03 Quartic linear search produced a step of 1.17050. Iteration 1 RMS(Cart)= 0.09375231 RMS(Int)= 0.00153949 Iteration 2 RMS(Cart)= 0.00187839 RMS(Int)= 0.00083496 Iteration 3 RMS(Cart)= 0.00000226 RMS(Int)= 0.00083496 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00083496 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.59178 0.00781 0.08818 -0.02018 0.06864 4.66042 R2 4.10916 -0.02308 -0.14494 -0.03550 -0.18044 3.92872 R3 4.48385 -0.00777 -0.03816 -0.05250 -0.09141 4.39244 R4 4.37479 -0.01056 -0.16581 0.10017 -0.06564 4.30916 R5 4.58628 0.00718 0.08174 -0.02066 0.06179 4.64806 R6 4.10660 -0.02344 -0.14793 -0.03482 -0.18275 3.92385 R7 4.10680 -0.02344 -0.14770 -0.03523 -0.18293 3.92387 R8 4.47998 -0.00850 -0.04268 -0.05630 -0.09967 4.38032 A1 1.94431 -0.00218 -0.00572 -0.00632 -0.01179 1.93252 A2 1.50362 0.01000 0.05127 0.00598 0.05704 1.56066 A3 1.94866 -0.00122 -0.00062 -0.00102 -0.00163 1.94704 A4 1.93847 -0.00310 -0.01256 -0.00888 -0.02158 1.91689 A5 2.09849 0.00110 -0.00674 0.01145 0.00425 2.10274 A6 1.94163 -0.00231 -0.00886 -0.00377 -0.01316 1.92847 A7 1.94607 -0.00188 -0.00366 -0.00411 -0.00776 1.93831 A8 1.94606 -0.00169 -0.00367 -0.00381 -0.00735 1.93871 A9 1.50556 0.01030 0.05354 0.00689 0.06048 1.56604 A10 2.09820 0.00108 -0.00708 0.01123 0.00366 2.10187 A11 1.93997 -0.00280 -0.01080 -0.00612 -0.01733 1.92264 A12 1.93995 -0.00265 -0.01083 -0.00629 -0.01747 1.92247 A13 1.61177 -0.01357 -0.08194 -0.01449 -0.09321 1.51856 A14 1.66224 -0.00672 -0.02287 0.00161 -0.02431 1.63792 D1 1.94035 0.00063 0.00688 -0.00751 -0.00075 1.93960 D2 0.00068 0.00020 0.00079 0.00020 0.00106 0.00173 D3 -1.94276 -0.00120 -0.00969 0.00197 -0.00795 -1.95070 D4 -0.00070 -0.00021 -0.00081 -0.00021 -0.00114 -0.00184 D5 -1.94619 -0.00149 -0.01371 0.00496 -0.00821 -1.95440 D6 1.94974 0.00220 0.01786 0.00072 0.01820 1.96794 D7 -1.94288 -0.00112 -0.00984 0.00400 -0.00593 -1.94882 D8 1.94150 0.00090 0.00822 -0.00456 0.00372 1.94521 D9 -0.00068 -0.00020 -0.00079 -0.00020 -0.00106 -0.00174 D10 0.00070 0.00021 0.00082 0.00021 0.00115 0.00185 D11 1.94896 0.00197 0.01695 -0.00202 0.01456 1.96352 D12 -1.94756 -0.00177 -0.01531 0.00215 -0.01268 -1.96024 Item Value Threshold Converged? Maximum Force 0.023441 0.000450 NO RMS Force 0.008552 0.000300 NO Maximum Displacement 0.225362 0.001800 NO RMS Displacement 0.094069 0.001200 NO Predicted change in Energy=-1.105917D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.165148 1.279069 0.523994 2 13 0 -0.200303 -2.033629 -0.199385 3 35 0 1.602707 -0.411793 0.211318 4 17 0 -0.316904 -3.424690 1.337771 5 17 0 -0.260365 1.885277 2.510357 6 17 0 -0.210516 -2.653041 -2.181241 7 17 0 -1.767355 -0.355918 0.120909 8 35 0 -0.157025 2.820362 -1.156527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.390941 0.000000 3 Br 2.466190 2.459649 0.000000 4 Cl 4.776045 2.076413 3.745845 0.000000 5 Cl 2.078988 4.764885 3.746084 5.438189 0.000000 6 Cl 4.773033 2.076422 3.746372 3.604192 6.527626 7 Cl 2.324377 2.317963 3.371737 3.605818 3.606028 8 Br 2.280307 4.947648 3.926128 6.726645 3.785644 6 7 8 6 Cl 0.000000 7 Cl 3.605608 0.000000 8 Br 5.568756 3.783353 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.294687 0.518145 -0.181717 2 13 0 -2.012807 -0.228045 -0.228278 3 35 0 -0.411166 0.243168 1.577983 4 17 0 -3.412507 1.295972 -0.400630 5 17 0 1.889032 2.505122 -0.326170 6 17 0 -2.619364 -2.213520 -0.189460 7 17 0 -0.322096 0.060009 -1.787597 8 35 0 2.846579 -1.151175 -0.112397 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5686562 0.2653704 0.2350988 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 790.4033808639 Hartrees. Warning! Br atom 3 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= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 687 LenP2D= 4102. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.06D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "H:\Comp lab - inorganic\Part 2\SB_2_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999949 0.008165 0.001532 -0.005780 Ang= 1.16 deg. 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 canonical form, NReq=31230093. 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) = -2352.41042605 A.U. after 11 cycles NFock= 11 Conv=0.64D-08 -V/T= 2.0096 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 687 LenP2D= 4102. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.003866186 -0.001812302 -0.005730768 2 13 -0.003811018 0.005370229 0.001025187 3 35 0.006303847 0.000386200 0.000174700 4 17 -0.000201292 -0.003356240 0.004882261 5 17 -0.000126791 0.001030100 0.004985200 6 17 0.000123030 -0.000985899 -0.005801501 7 17 0.001486800 0.000530630 0.000049173 8 35 0.000091609 -0.001162716 0.000415748 ------------------------------------------------------------------- Cartesian Forces: Max 0.006303847 RMS 0.003130155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005874731 RMS 0.002193651 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= -9.36D-03 DEPred=-1.11D-02 R= 8.46D-01 TightC=F SS= 1.41D+00 RLast= 3.86D-01 DXNew= 8.4853D-01 1.1586D+00 Trust test= 8.46D-01 RLast= 3.86D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00297 0.09070 0.09448 0.10082 0.10214 Eigenvalues --- 0.10958 0.12286 0.13408 0.13484 0.13518 Eigenvalues --- 0.13521 0.16235 0.16803 0.17050 0.17088 Eigenvalues --- 0.17535 0.17686 0.23940 RFO step: Lambda=-8.23081719D-04 EMin= 2.97051639D-03 Quartic linear search produced a step of -0.05942. Iteration 1 RMS(Cart)= 0.01465720 RMS(Int)= 0.00006319 Iteration 2 RMS(Cart)= 0.00011677 RMS(Int)= 0.00001334 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001334 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.66042 0.00258 -0.00408 0.03132 0.02725 4.68768 R2 3.92872 0.00507 0.01072 0.01237 0.02309 3.95181 R3 4.39244 -0.00258 0.00543 -0.02584 -0.02041 4.37203 R4 4.30916 -0.00109 0.00390 -0.01946 -0.01556 4.29359 R5 4.64806 0.00321 -0.00367 0.03691 0.03323 4.68130 R6 3.92385 0.00587 0.01086 0.01658 0.02744 3.95129 R7 3.92387 0.00583 0.01087 0.01632 0.02719 3.95106 R8 4.38032 -0.00191 0.00592 -0.02164 -0.01572 4.36459 A1 1.93252 -0.00086 0.00070 -0.00425 -0.00357 1.92895 A2 1.56066 0.00278 -0.00339 0.01579 0.01242 1.57308 A3 1.94704 -0.00113 0.00010 -0.00510 -0.00500 1.94203 A4 1.91689 -0.00061 0.00128 -0.00322 -0.00194 1.91495 A5 2.10274 0.00109 -0.00025 0.00397 0.00372 2.10646 A6 1.92847 -0.00091 0.00078 -0.00440 -0.00359 1.92488 A7 1.93831 -0.00107 0.00046 -0.00529 -0.00482 1.93348 A8 1.93871 -0.00115 0.00044 -0.00543 -0.00500 1.93372 A9 1.56604 0.00251 -0.00359 0.01371 0.01010 1.57614 A10 2.10187 0.00154 -0.00022 0.00676 0.00655 2.10841 A11 1.92264 -0.00081 0.00103 -0.00417 -0.00311 1.91953 A12 1.92247 -0.00086 0.00104 -0.00421 -0.00314 1.91933 A13 1.51856 -0.00363 0.00554 -0.02668 -0.02113 1.49742 A14 1.63792 -0.00166 0.00144 -0.00281 -0.00139 1.63654 D1 1.93960 0.00028 0.00004 0.00181 0.00186 1.94145 D2 0.00173 -0.00006 -0.00006 -0.00048 -0.00055 0.00119 D3 -1.95070 -0.00008 0.00047 -0.00161 -0.00111 -1.95181 D4 -0.00184 0.00007 0.00007 0.00049 0.00057 -0.00127 D5 -1.95440 0.00000 0.00049 -0.00059 -0.00013 -1.95453 D6 1.96794 -0.00017 -0.00108 0.00069 -0.00038 1.96756 D7 -1.94882 0.00006 0.00035 0.00012 0.00049 -1.94832 D8 1.94521 -0.00001 -0.00022 0.00079 0.00055 1.94577 D9 -0.00174 0.00006 0.00006 0.00049 0.00055 -0.00119 D10 0.00185 -0.00007 -0.00007 -0.00050 -0.00057 0.00127 D11 1.96352 -0.00035 -0.00087 -0.00138 -0.00224 1.96128 D12 -1.96024 0.00031 0.00075 0.00054 0.00128 -1.95896 Item Value Threshold Converged? Maximum Force 0.005875 0.000450 NO RMS Force 0.002194 0.000300 NO Maximum Displacement 0.050433 0.001800 NO RMS Displacement 0.014699 0.001200 NO Predicted change in Energy=-4.528625D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.167905 1.272205 0.519991 2 13 0 -0.203302 -2.024889 -0.199081 3 35 0 1.629395 -0.409217 0.210205 4 17 0 -0.323430 -3.419519 1.354169 5 17 0 -0.266462 1.880152 2.518448 6 17 0 -0.215591 -2.643048 -2.196386 7 17 0 -1.764837 -0.353064 0.118816 8 35 0 -0.162777 2.803019 -1.158965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.374781 0.000000 3 Br 2.480611 2.477235 0.000000 4 Cl 4.767842 2.090935 3.766179 0.000000 5 Cl 2.091206 4.757973 3.763438 5.426353 0.000000 6 Cl 4.765520 2.090812 3.766385 3.636066 6.533880 7 Cl 2.313576 2.309643 3.395926 3.606507 3.604250 8 Br 2.272072 4.922573 3.924916 6.712796 3.792862 6 7 8 6 Cl 0.000000 7 Cl 3.606155 0.000000 8 Br 5.544247 3.763002 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.289514 0.514536 -0.186450 2 13 0 -2.002068 -0.228618 -0.234997 3 35 0 -0.408578 0.244953 1.601633 4 17 0 -3.405869 1.310580 -0.414498 5 17 0 1.884884 2.513566 -0.336638 6 17 0 -2.606491 -2.229775 -0.195740 7 17 0 -0.316107 0.055824 -1.787761 8 35 0 2.831552 -1.152674 -0.116844 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5608040 0.2662300 0.2359173 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 789.2413139056 Hartrees. Warning! Br atom 3 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= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 687 LenP2D= 4105. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.00D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "H:\Comp lab - inorganic\Part 2\SB_2_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000349 0.000070 0.000051 Ang= 0.04 deg. 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 canonical form, NReq=31230093. 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) = -2352.41098643 A.U. after 10 cycles NFock= 10 Conv=0.53D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 687 LenP2D= 4105. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.001669794 -0.001555825 -0.000492422 2 13 -0.001600845 0.001182350 0.000242030 3 35 0.002001534 -0.000073151 0.000053809 4 17 0.000095215 -0.000066319 0.000859485 5 17 0.000070490 -0.000171955 0.001068154 6 17 0.000140772 0.000306528 -0.000820047 7 17 0.000852425 0.000041440 0.000049821 8 35 0.000110203 0.000336932 -0.000960831 ------------------------------------------------------------------- Cartesian Forces: Max 0.002001534 RMS 0.000865508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001714093 RMS 0.000761768 Search for a local minimum. Step number 4 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 DE= -5.60D-04 DEPred=-4.53D-04 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 7.53D-02 DXNew= 1.4270D+00 2.2602D-01 Trust test= 1.24D+00 RLast= 7.53D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00296 0.06979 0.09471 0.09772 0.10117 Eigenvalues --- 0.11593 0.12313 0.13541 0.13604 0.13635 Eigenvalues --- 0.13642 0.16325 0.16721 0.16972 0.17088 Eigenvalues --- 0.17591 0.18530 0.20634 RFO step: Lambda=-1.15684025D-04 EMin= 2.96391425D-03 Quartic linear search produced a step of 0.35196. Iteration 1 RMS(Cart)= 0.01378358 RMS(Int)= 0.00005647 Iteration 2 RMS(Cart)= 0.00007910 RMS(Int)= 0.00003238 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003238 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.68768 0.00067 0.00959 0.00636 0.01598 4.70365 R2 3.95181 0.00097 0.00813 -0.00269 0.00543 3.95724 R3 4.37203 -0.00129 -0.00718 -0.01302 -0.02023 4.35179 R4 4.29359 0.00094 -0.00548 0.01466 0.00918 4.30277 R5 4.68130 0.00062 0.01170 0.00434 0.01606 4.69735 R6 3.95129 0.00068 0.00966 -0.00598 0.00368 3.95497 R7 3.95106 0.00069 0.00957 -0.00583 0.00374 3.95481 R8 4.36459 -0.00121 -0.00553 -0.01312 -0.01868 4.34591 A1 1.92895 -0.00072 -0.00126 -0.00476 -0.00601 1.92294 A2 1.57308 0.00139 0.00437 0.00704 0.01143 1.58451 A3 1.94203 -0.00067 -0.00176 -0.00357 -0.00533 1.93670 A4 1.91495 -0.00043 -0.00068 -0.00231 -0.00298 1.91198 A5 2.10646 0.00089 0.00131 0.00509 0.00638 2.11284 A6 1.92488 -0.00039 -0.00126 -0.00121 -0.00246 1.92242 A7 1.93348 -0.00075 -0.00170 -0.00446 -0.00616 1.92733 A8 1.93372 -0.00076 -0.00176 -0.00465 -0.00641 1.92731 A9 1.57614 0.00139 0.00355 0.00756 0.01111 1.58725 A10 2.10841 0.00104 0.00230 0.00574 0.00803 2.11645 A11 1.91953 -0.00044 -0.00110 -0.00190 -0.00297 1.91656 A12 1.91933 -0.00044 -0.00111 -0.00206 -0.00314 1.91619 A13 1.49742 -0.00171 -0.00744 -0.01090 -0.01823 1.47919 A14 1.63654 -0.00106 -0.00049 -0.00370 -0.00431 1.63223 D1 1.94145 0.00000 0.00065 -0.00075 -0.00012 1.94133 D2 0.00119 0.00001 -0.00019 -0.00039 -0.00058 0.00061 D3 -1.95181 -0.00005 -0.00039 -0.00147 -0.00183 -1.95364 D4 -0.00127 -0.00001 0.00020 0.00041 0.00062 -0.00066 D5 -1.95453 0.00029 -0.00005 0.00312 0.00309 -1.95144 D6 1.96756 -0.00024 -0.00013 -0.00079 -0.00093 1.96663 D7 -1.94832 0.00002 0.00017 0.00004 0.00024 -1.94808 D8 1.94577 -0.00004 0.00019 0.00054 0.00070 1.94647 D9 -0.00119 -0.00001 0.00019 0.00039 0.00058 -0.00061 D10 0.00127 0.00001 -0.00020 -0.00041 -0.00062 0.00066 D11 1.96128 -0.00032 -0.00079 -0.00252 -0.00332 1.95796 D12 -1.95896 0.00034 0.00045 0.00193 0.00239 -1.95657 Item Value Threshold Converged? Maximum Force 0.001714 0.000450 NO RMS Force 0.000762 0.000300 NO Maximum Displacement 0.035066 0.001800 NO RMS Displacement 0.013828 0.001200 NO Predicted change in Energy=-9.578791D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.171581 1.260970 0.517512 2 13 0 -0.206819 -2.014828 -0.196821 3 35 0 1.647371 -0.410059 0.210068 4 17 0 -0.326181 -3.404103 1.363892 5 17 0 -0.269484 1.861596 2.521219 6 17 0 -0.217665 -2.626189 -2.198297 7 17 0 -1.764985 -0.352964 0.118147 8 35 0 -0.165564 2.791216 -1.168524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.352964 0.000000 3 Br 2.489066 2.485732 0.000000 4 Cl 4.743750 2.092883 3.767030 0.000000 5 Cl 2.094082 4.734800 3.765126 5.391679 0.000000 6 Cl 4.742125 2.092794 3.766937 3.647755 6.512813 7 Cl 2.302870 2.299756 3.414072 3.596038 3.593822 8 Br 2.276929 4.903464 3.928792 6.694841 3.806468 6 7 8 6 Cl 0.000000 7 Cl 3.595506 0.000000 8 Br 5.514655 3.754935 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.277343 0.518915 -0.191571 2 13 0 -1.989320 -0.235260 -0.241574 3 35 0 -0.410615 0.245863 1.617209 4 17 0 -3.395185 1.304483 -0.422933 5 17 0 1.855723 2.525852 -0.342774 6 17 0 -2.577221 -2.243336 -0.199250 7 17 0 -0.313584 0.052974 -1.790028 8 35 0 2.826908 -1.147778 -0.118191 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5559289 0.2677859 0.2373350 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 790.3493438943 Hartrees. Warning! Br atom 3 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= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 691 LenP2D= 4112. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.84D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "H:\Comp lab - inorganic\Part 2\SB_2_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000341 0.000213 -0.002061 Ang= 0.24 deg. 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 canonical form, NReq=31230093. 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) = -2352.41108655 A.U. after 10 cycles NFock= 10 Conv=0.35D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 691 LenP2D= 4112. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000211768 0.000201345 -0.000273990 2 13 0.000278250 -0.000100784 -0.000000505 3 35 -0.000518966 0.000003477 -0.000023791 4 17 0.000074603 0.000178025 0.000201824 5 17 0.000072569 -0.000213990 0.000114774 6 17 0.000077015 0.000250660 -0.000113168 7 17 -0.000263318 0.000045653 0.000004955 8 35 0.000068080 -0.000364385 0.000089900 ------------------------------------------------------------------- Cartesian Forces: Max 0.000518966 RMS 0.000199861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000524453 RMS 0.000230305 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= -1.00D-04 DEPred=-9.58D-05 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 4.83D-02 DXNew= 1.4270D+00 1.4488D-01 Trust test= 1.05D+00 RLast= 4.83D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00296 0.07297 0.09487 0.09795 0.10026 Eigenvalues --- 0.11739 0.12341 0.13576 0.13724 0.13765 Eigenvalues --- 0.13777 0.15690 0.16630 0.17058 0.17088 Eigenvalues --- 0.17541 0.18128 0.19492 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-4.71279496D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.02549 -0.02549 Iteration 1 RMS(Cart)= 0.00364155 RMS(Int)= 0.00000294 Iteration 2 RMS(Cart)= 0.00000319 RMS(Int)= 0.00000080 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000080 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.70365 -0.00042 0.00041 -0.00361 -0.00320 4.70045 R2 3.95724 0.00004 0.00014 0.00057 0.00071 3.95795 R3 4.35179 0.00006 -0.00052 -0.00061 -0.00112 4.35067 R4 4.30277 -0.00031 0.00023 -0.00389 -0.00366 4.29911 R5 4.69735 -0.00044 0.00041 -0.00369 -0.00328 4.69408 R6 3.95497 0.00003 0.00009 0.00052 0.00062 3.95559 R7 3.95481 0.00003 0.00010 0.00055 0.00064 3.95545 R8 4.34591 0.00012 -0.00048 0.00005 -0.00042 4.34549 A1 1.92294 -0.00028 -0.00015 -0.00183 -0.00199 1.92095 A2 1.58451 0.00020 0.00029 0.00101 0.00130 1.58581 A3 1.93670 -0.00028 -0.00014 -0.00183 -0.00197 1.93474 A4 1.91198 -0.00009 -0.00008 -0.00033 -0.00040 1.91157 A5 2.11284 0.00045 0.00016 0.00273 0.00289 2.11574 A6 1.92242 -0.00008 -0.00006 -0.00028 -0.00034 1.92207 A7 1.92733 -0.00029 -0.00016 -0.00186 -0.00202 1.92531 A8 1.92731 -0.00030 -0.00016 -0.00194 -0.00210 1.92520 A9 1.58725 0.00019 0.00028 0.00089 0.00117 1.58843 A10 2.11645 0.00052 0.00020 0.00325 0.00346 2.11990 A11 1.91656 -0.00011 -0.00008 -0.00050 -0.00058 1.91598 A12 1.91619 -0.00012 -0.00008 -0.00056 -0.00064 1.91555 A13 1.47919 -0.00007 -0.00046 -0.00018 -0.00064 1.47855 A14 1.63223 -0.00032 -0.00011 -0.00172 -0.00183 1.63039 D1 1.94133 -0.00006 0.00000 -0.00053 -0.00053 1.94080 D2 0.00061 0.00000 -0.00001 -0.00029 -0.00030 0.00031 D3 -1.95364 0.00005 -0.00005 -0.00010 -0.00014 -1.95378 D4 -0.00066 0.00000 0.00002 0.00031 0.00033 -0.00033 D5 -1.95144 0.00024 0.00008 0.00193 0.00201 -1.94943 D6 1.96663 -0.00024 -0.00002 -0.00130 -0.00133 1.96530 D7 -1.94808 0.00010 0.00001 0.00077 0.00078 -1.94730 D8 1.94647 -0.00010 0.00002 -0.00027 -0.00026 1.94621 D9 -0.00061 0.00000 0.00001 0.00029 0.00030 -0.00031 D10 0.00066 0.00000 -0.00002 -0.00031 -0.00033 0.00033 D11 1.95796 -0.00026 -0.00008 -0.00204 -0.00213 1.95584 D12 -1.95657 0.00026 0.00006 0.00152 0.00158 -1.95499 Item Value Threshold Converged? Maximum Force 0.000524 0.000450 NO RMS Force 0.000230 0.000300 YES Maximum Displacement 0.009298 0.001800 NO RMS Displacement 0.003643 0.001200 NO Predicted change in Energy=-6.276897D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.172750 1.259359 0.516770 2 13 0 -0.207726 -2.013078 -0.196611 3 35 0 1.645620 -0.409790 0.209374 4 17 0 -0.324630 -3.399668 1.367109 5 17 0 -0.268122 1.856885 2.521918 6 17 0 -0.216086 -2.621701 -2.199289 7 17 0 -1.767267 -0.352665 0.117567 8 35 0 -0.163949 2.786295 -1.169640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.349475 0.000000 3 Br 2.487372 2.483998 0.000000 4 Cl 4.738426 2.093208 3.763191 0.000000 5 Cl 2.094457 4.729763 3.761394 5.382205 0.000000 6 Cl 4.737244 2.093134 3.762998 3.651878 6.507705 7 Cl 2.302275 2.299532 3.414599 3.595384 3.593112 8 Br 2.274992 4.897212 3.923159 6.687829 3.808183 6 7 8 6 Cl 0.000000 7 Cl 3.594788 0.000000 8 Br 5.505390 3.752413 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.275846 0.519432 -0.192531 2 13 0 -1.986909 -0.236163 -0.242400 3 35 0 -0.409748 0.243661 1.615712 4 17 0 -3.391343 1.305780 -0.419873 5 17 0 1.849544 2.528403 -0.339701 6 17 0 -2.570564 -2.245810 -0.199105 7 17 0 -0.313050 0.053772 -1.792232 8 35 0 2.823343 -1.146488 -0.118009 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5556757 0.2685231 0.2378109 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 790.6404397392 Hartrees. Warning! Br atom 3 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= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4115. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.81D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "H:\Comp lab - inorganic\Part 2\SB_2_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000392 -0.000034 -0.000300 Ang= -0.06 deg. Keep R1 ints in memory in canonical form, NReq=31230093. 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) = -2352.41109526 A.U. after 8 cycles NFock= 8 Conv=0.19D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4115. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000207564 0.000064276 0.000205170 2 13 0.000259092 -0.000260811 -0.000039940 3 35 -0.000252607 -0.000019219 -0.000010459 4 17 0.000026629 0.000161720 0.000041748 5 17 0.000027553 -0.000157803 -0.000003260 6 17 0.000018864 0.000169603 0.000024646 7 17 -0.000308286 -0.000000874 0.000004364 8 35 0.000021191 0.000043106 -0.000222268 ------------------------------------------------------------------- Cartesian Forces: Max 0.000308286 RMS 0.000147354 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000292239 RMS 0.000128638 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= -8.71D-06 DEPred=-6.28D-06 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 9.79D-03 DXNew= 1.4270D+00 2.9367D-02 Trust test= 1.39D+00 RLast= 9.79D-03 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00296 0.07267 0.07738 0.09492 0.10040 Eigenvalues --- 0.11494 0.12291 0.13012 0.13730 0.13775 Eigenvalues --- 0.13796 0.14739 0.16639 0.16994 0.17088 Eigenvalues --- 0.17530 0.18007 0.19081 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-1.90602752D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.58479 -0.58149 -0.00329 Iteration 1 RMS(Cart)= 0.00337068 RMS(Int)= 0.00000297 Iteration 2 RMS(Cart)= 0.00000347 RMS(Int)= 0.00000053 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.70045 -0.00017 -0.00182 -0.00088 -0.00270 4.69776 R2 3.95795 -0.00005 0.00043 -0.00041 0.00002 3.95797 R3 4.35067 0.00017 -0.00072 0.00172 0.00100 4.35167 R4 4.29911 0.00019 -0.00211 0.00336 0.00125 4.30036 R5 4.69408 -0.00021 -0.00186 -0.00132 -0.00319 4.69089 R6 3.95559 -0.00008 0.00037 -0.00052 -0.00014 3.95545 R7 3.95545 -0.00007 0.00039 -0.00050 -0.00012 3.95533 R8 4.34549 0.00017 -0.00031 0.00174 0.00143 4.34692 A1 1.92095 -0.00014 -0.00118 -0.00079 -0.00197 1.91898 A2 1.58581 0.00008 0.00080 0.00019 0.00099 1.58680 A3 1.93474 -0.00012 -0.00117 -0.00055 -0.00172 1.93302 A4 1.91157 -0.00009 -0.00025 -0.00058 -0.00082 1.91075 A5 2.11574 0.00027 0.00171 0.00157 0.00328 2.11902 A6 1.92207 -0.00005 -0.00021 -0.00026 -0.00047 1.92160 A7 1.92531 -0.00013 -0.00120 -0.00056 -0.00176 1.92355 A8 1.92520 -0.00013 -0.00125 -0.00061 -0.00186 1.92334 A9 1.58843 0.00009 0.00072 0.00029 0.00101 1.58944 A10 2.11990 0.00029 0.00205 0.00167 0.00372 2.12362 A11 1.91598 -0.00010 -0.00035 -0.00059 -0.00094 1.91504 A12 1.91555 -0.00009 -0.00038 -0.00064 -0.00102 1.91453 A13 1.47855 0.00000 -0.00044 0.00040 -0.00004 1.47851 A14 1.63039 -0.00017 -0.00109 -0.00088 -0.00196 1.62843 D1 1.94080 -0.00008 -0.00031 -0.00079 -0.00110 1.93970 D2 0.00031 0.00000 -0.00018 -0.00012 -0.00030 0.00000 D3 -1.95378 0.00005 -0.00009 0.00018 0.00009 -1.95370 D4 -0.00033 -0.00001 0.00019 0.00013 0.00033 -0.00001 D5 -1.94943 0.00013 0.00119 0.00100 0.00218 -1.94724 D6 1.96530 -0.00011 -0.00078 -0.00043 -0.00121 1.96410 D7 -1.94730 0.00008 0.00046 0.00073 0.00119 -1.94611 D8 1.94621 -0.00009 -0.00015 -0.00055 -0.00070 1.94551 D9 -0.00031 0.00000 0.00018 0.00012 0.00030 0.00000 D10 0.00033 0.00001 -0.00019 -0.00013 -0.00033 0.00001 D11 1.95584 -0.00011 -0.00126 -0.00071 -0.00197 1.95387 D12 -1.95499 0.00012 0.00093 0.00051 0.00144 -1.95355 Item Value Threshold Converged? Maximum Force 0.000292 0.000450 YES RMS Force 0.000129 0.000300 YES Maximum Displacement 0.009912 0.001800 NO RMS Displacement 0.003372 0.001200 NO Predicted change in Energy=-3.303660D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.173572 1.258189 0.516471 2 13 0 -0.208159 -2.012159 -0.196341 3 35 0 1.643887 -0.409794 0.208901 4 17 0 -0.323215 -3.395616 1.370188 5 17 0 -0.266839 1.851640 2.522940 6 17 0 -0.214663 -2.617515 -2.199951 7 17 0 -1.769970 -0.352709 0.117183 8 35 0 -0.162380 2.783602 -1.172193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.347308 0.000000 3 Br 2.485946 2.482311 0.000000 4 Cl 4.733828 2.093132 3.759416 0.000000 5 Cl 2.094469 4.725132 3.757624 5.372682 0.000000 6 Cl 4.733045 2.093072 3.759097 3.655560 6.502443 7 Cl 2.302804 2.300288 3.415566 3.594775 3.592523 8 Br 2.275653 4.894252 3.920179 6.683734 3.812280 6 7 8 6 Cl 0.000000 7 Cl 3.594084 0.000000 8 Br 5.498280 3.752769 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.274269 0.521229 -0.193185 2 13 0 -1.985433 -0.237955 -0.242716 3 35 0 -0.409503 0.241728 1.614221 4 17 0 -3.388822 1.305199 -0.417008 5 17 0 1.841219 2.532376 -0.336912 6 17 0 -2.563213 -2.249224 -0.198924 7 17 0 -0.313124 0.054587 -1.794852 8 35 0 2.822420 -1.144943 -0.117720 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5552412 0.2690777 0.2381218 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 790.8285266643 Hartrees. Warning! Br atom 3 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= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4115. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.78D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "H:\Comp lab - inorganic\Part 2\SB_2_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000341 -0.000028 -0.000559 Ang= -0.08 deg. Keep R1 ints in memory in canonical form, NReq=31230093. 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) = -2352.41109909 A.U. after 7 cycles NFock= 7 Conv=0.92D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4115. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000084105 0.000141997 0.000094660 2 13 0.000112490 -0.000195402 -0.000040000 3 35 -0.000000289 -0.000001588 -0.000004454 4 17 -0.000012091 0.000060499 -0.000024343 5 17 -0.000010534 -0.000049067 -0.000042415 6 17 -0.000023202 0.000048526 0.000044615 7 17 -0.000131557 0.000002718 0.000003073 8 35 -0.000018922 -0.000007681 -0.000031135 ------------------------------------------------------------------- Cartesian Forces: Max 0.000195402 RMS 0.000070995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000094627 RMS 0.000039918 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= -3.83D-06 DEPred=-3.30D-06 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 9.19D-03 DXNew= 1.4270D+00 2.7569D-02 Trust test= 1.16D+00 RLast= 9.19D-03 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00296 0.06664 0.07416 0.09497 0.10044 Eigenvalues --- 0.11438 0.12282 0.13168 0.13737 0.13781 Eigenvalues --- 0.13803 0.14951 0.16651 0.16815 0.17088 Eigenvalues --- 0.17444 0.17575 0.19014 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-1.56138783D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.21814 -0.30711 0.07170 0.01726 Iteration 1 RMS(Cart)= 0.00043546 RMS(Int)= 0.00000052 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.69776 0.00002 -0.00058 0.00049 -0.00009 4.69766 R2 3.95797 -0.00005 -0.00015 -0.00016 -0.00031 3.95766 R3 4.35167 0.00009 0.00067 0.00025 0.00092 4.35259 R4 4.30036 0.00002 0.00044 -0.00037 0.00007 4.30043 R5 4.69089 0.00001 -0.00068 0.00046 -0.00022 4.69067 R6 3.95545 -0.00006 -0.00015 -0.00018 -0.00032 3.95512 R7 3.95533 -0.00006 -0.00015 -0.00018 -0.00033 3.95501 R8 4.34692 0.00009 0.00067 0.00038 0.00105 4.34796 A1 1.91898 0.00000 -0.00015 0.00004 -0.00011 1.91887 A2 1.58680 -0.00001 -0.00010 0.00003 -0.00007 1.58673 A3 1.93302 0.00001 -0.00011 0.00002 -0.00009 1.93293 A4 1.91075 -0.00004 -0.00009 -0.00029 -0.00039 1.91037 A5 2.11902 0.00006 0.00035 0.00038 0.00072 2.11974 A6 1.92160 -0.00004 -0.00003 -0.00029 -0.00032 1.92129 A7 1.92355 0.00002 -0.00010 0.00009 0.00000 1.92355 A8 1.92334 0.00002 -0.00011 0.00009 -0.00002 1.92332 A9 1.58944 -0.00001 -0.00008 0.00000 -0.00007 1.58937 A10 2.12362 0.00006 0.00037 0.00039 0.00075 2.12438 A11 1.91504 -0.00005 -0.00010 -0.00035 -0.00045 1.91459 A12 1.91453 -0.00005 -0.00011 -0.00035 -0.00046 1.91407 A13 1.47851 0.00003 0.00036 -0.00004 0.00032 1.47883 A14 1.62843 0.00000 -0.00019 0.00001 -0.00018 1.62825 D1 1.93970 -0.00005 -0.00019 -0.00029 -0.00048 1.93922 D2 0.00000 0.00000 -0.00003 0.00001 -0.00002 -0.00001 D3 -1.95370 0.00004 0.00006 0.00031 0.00037 -1.95333 D4 -0.00001 0.00000 0.00003 -0.00001 0.00002 0.00001 D5 -1.94724 0.00001 0.00024 -0.00002 0.00022 -1.94702 D6 1.96410 -0.00001 -0.00013 -0.00003 -0.00016 1.96394 D7 -1.94611 0.00005 0.00019 0.00035 0.00053 -1.94558 D8 1.94551 -0.00006 -0.00014 -0.00037 -0.00051 1.94500 D9 0.00000 0.00000 0.00003 -0.00001 0.00002 0.00001 D10 0.00001 0.00000 -0.00003 0.00001 -0.00002 -0.00001 D11 1.95387 0.00000 -0.00018 0.00006 -0.00012 1.95374 D12 -1.95355 0.00000 0.00013 -0.00003 0.00010 -1.95344 Item Value Threshold Converged? Maximum Force 0.000095 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.001268 0.001800 YES RMS Displacement 0.000435 0.001200 YES Predicted change in Energy=-2.318735D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.4859 -DE/DX = 0.0 ! ! R2 R(1,5) 2.0945 -DE/DX = -0.0001 ! ! R3 R(1,7) 2.3028 -DE/DX = 0.0001 ! ! R4 R(1,8) 2.2757 -DE/DX = 0.0 ! ! R5 R(2,3) 2.4823 -DE/DX = 0.0 ! ! R6 R(2,4) 2.0931 -DE/DX = -0.0001 ! ! R7 R(2,6) 2.0931 -DE/DX = -0.0001 ! ! R8 R(2,7) 2.3003 -DE/DX = 0.0001 ! ! A1 A(3,1,5) 109.9496 -DE/DX = 0.0 ! ! A2 A(3,1,7) 90.9171 -DE/DX = 0.0 ! ! A3 A(3,1,8) 110.7539 -DE/DX = 0.0 ! ! A4 A(5,1,7) 109.478 -DE/DX = 0.0 ! ! A5 A(5,1,8) 121.4107 -DE/DX = 0.0001 ! ! A6 A(7,1,8) 110.0997 -DE/DX = 0.0 ! ! A7 A(3,2,4) 110.2113 -DE/DX = 0.0 ! ! A8 A(3,2,6) 110.1993 -DE/DX = 0.0 ! ! A9 A(3,2,7) 91.0682 -DE/DX = 0.0 ! ! A10 A(4,2,6) 121.6746 -DE/DX = 0.0001 ! ! A11 A(4,2,7) 109.7239 -DE/DX = 0.0 ! ! A12 A(6,2,7) 109.6946 -DE/DX = 0.0 ! ! A13 A(1,3,2) 84.7126 -DE/DX = 0.0 ! ! A14 A(1,7,2) 93.3021 -DE/DX = 0.0 ! ! D1 D(5,1,3,2) 111.1366 -DE/DX = 0.0 ! ! D2 D(7,1,3,2) 0.0003 -DE/DX = 0.0 ! ! D3 D(8,1,3,2) -111.9385 -DE/DX = 0.0 ! ! D4 D(3,1,7,2) -0.0003 -DE/DX = 0.0 ! ! D5 D(5,1,7,2) -111.5688 -DE/DX = 0.0 ! ! D6 D(8,1,7,2) 112.5344 -DE/DX = 0.0 ! ! D7 D(4,2,3,1) -111.5038 -DE/DX = 0.0001 ! ! D8 D(6,2,3,1) 111.4698 -DE/DX = -0.0001 ! ! D9 D(7,2,3,1) -0.0003 -DE/DX = 0.0 ! ! D10 D(3,2,7,1) 0.0003 -DE/DX = 0.0 ! ! D11 D(4,2,7,1) 111.9483 -DE/DX = 0.0 ! ! D12 D(6,2,7,1) -111.93 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.173572 1.258189 0.516471 2 13 0 -0.208159 -2.012159 -0.196341 3 35 0 1.643887 -0.409794 0.208901 4 17 0 -0.323215 -3.395616 1.370188 5 17 0 -0.266839 1.851640 2.522940 6 17 0 -0.214663 -2.617515 -2.199951 7 17 0 -1.769970 -0.352709 0.117183 8 35 0 -0.162380 2.783602 -1.172193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.347308 0.000000 3 Br 2.485946 2.482311 0.000000 4 Cl 4.733828 2.093132 3.759416 0.000000 5 Cl 2.094469 4.725132 3.757624 5.372682 0.000000 6 Cl 4.733045 2.093072 3.759097 3.655560 6.502443 7 Cl 2.302804 2.300288 3.415566 3.594775 3.592523 8 Br 2.275653 4.894252 3.920179 6.683734 3.812280 6 7 8 6 Cl 0.000000 7 Cl 3.594084 0.000000 8 Br 5.498280 3.752769 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.274269 0.521229 -0.193185 2 13 0 -1.985433 -0.237955 -0.242716 3 35 0 -0.409503 0.241728 1.614221 4 17 0 -3.388822 1.305199 -0.417008 5 17 0 1.841219 2.532376 -0.336912 6 17 0 -2.563213 -2.249224 -0.198924 7 17 0 -0.313124 0.054587 -1.794852 8 35 0 2.822420 -1.144943 -0.117720 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5552412 0.2690777 0.2381218 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.59213-101.53746-101.53705-101.53698 -56.16139 Alpha occ. eigenvalues -- -56.16108 -9.52782 -9.47122 -9.47081 -9.47076 Alpha occ. eigenvalues -- -7.28594 -7.28485 -7.28148 -7.23086 -7.23045 Alpha occ. eigenvalues -- -7.23039 -7.22617 -7.22597 -7.22577 -7.22571 Alpha occ. eigenvalues -- -7.22556 -7.22551 -4.25042 -4.24906 -2.80435 Alpha occ. eigenvalues -- -2.80359 -2.80324 -2.80234 -2.80175 -2.80029 Alpha occ. eigenvalues -- -0.90127 -0.84316 -0.83835 -0.83118 -0.82860 Alpha occ. eigenvalues -- -0.77970 -0.50603 -0.49669 -0.44605 -0.43215 Alpha occ. eigenvalues -- -0.42681 -0.40575 -0.39827 -0.39207 -0.38531 Alpha occ. eigenvalues -- -0.36604 -0.35884 -0.35620 -0.35050 -0.34865 Alpha occ. eigenvalues -- -0.34403 -0.33878 -0.32219 -0.31881 Alpha virt. eigenvalues -- -0.06707 -0.05432 -0.03099 0.01322 0.01845 Alpha virt. eigenvalues -- 0.02907 0.02968 0.04911 0.08644 0.11692 Alpha virt. eigenvalues -- 0.13436 0.14707 0.15633 0.17577 0.18223 Alpha virt. eigenvalues -- 0.20598 0.29656 0.32481 0.33240 0.33571 Alpha virt. eigenvalues -- 0.33706 0.34489 0.36733 0.39375 0.39695 Alpha virt. eigenvalues -- 0.43023 0.43559 0.44024 0.46711 0.47142 Alpha virt. eigenvalues -- 0.49447 0.50937 0.51706 0.53544 0.53890 Alpha virt. eigenvalues -- 0.56052 0.57060 0.58880 0.59643 0.60943 Alpha virt. eigenvalues -- 0.61472 0.62789 0.64015 0.64570 0.65288 Alpha virt. eigenvalues -- 0.66663 0.68774 0.74492 0.81021 0.82823 Alpha virt. eigenvalues -- 0.83895 0.85058 0.85183 0.85420 0.85530 Alpha virt. eigenvalues -- 0.85965 0.87231 0.91791 0.92491 0.93951 Alpha virt. eigenvalues -- 0.96242 0.97543 1.00943 1.05268 1.09494 Alpha virt. eigenvalues -- 1.23083 1.24784 1.27599 19.27175 19.58429 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.308747 -0.041263 0.216927 -0.004101 0.413476 -0.004030 2 Al -0.041263 11.287793 0.220233 0.418368 -0.004835 0.417736 3 Br 0.216927 0.220233 6.802378 -0.017785 -0.017833 -0.017878 4 Cl -0.004101 0.418368 -0.017785 16.823195 0.000043 -0.017354 5 Cl 0.413476 -0.004835 -0.017833 0.000043 16.829599 -0.000002 6 Cl -0.004030 0.417736 -0.017878 -0.017354 -0.000002 16.823034 7 Cl 0.191423 0.196773 -0.048856 -0.018315 -0.018450 -0.018437 8 Br 0.443789 -0.002396 -0.017966 -0.000002 -0.017272 0.000021 7 8 1 Al 0.191423 0.443789 2 Al 0.196773 -0.002396 3 Br -0.048856 -0.017966 4 Cl -0.018315 -0.000002 5 Cl -0.018450 -0.017272 6 Cl -0.018437 0.000021 7 Cl 16.895931 -0.018332 8 Br -0.018332 6.761954 Mulliken charges: 1 1 Al 0.475031 2 Al 0.507590 3 Br -0.119220 4 Cl -0.184050 5 Cl -0.184726 6 Cl -0.183091 7 Cl -0.161738 8 Br -0.149795 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.475031 2 Al 0.507590 3 Br -0.119220 4 Cl -0.184050 5 Cl -0.184726 6 Cl -0.183091 7 Cl -0.161738 8 Br -0.149795 Electronic spatial extent (au): = 3152.8046 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1135 Y= 0.0656 Z= -0.0496 Tot= 0.1402 Quadrupole moment (field-independent basis, Debye-Ang): XX= -116.2618 YY= -114.3361 ZZ= -103.5437 XY= -0.2168 XZ= -0.2984 YZ= 0.5658 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.8813 YY= -2.9556 ZZ= 7.8369 XY= -0.2168 XZ= -0.2984 YZ= 0.5658 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 90.4514 YYY= -34.6283 ZZZ= 48.6110 XYY= 30.2228 XXY= -11.2684 XXZ= 21.1776 XZZ= 26.3881 YZZ= -10.2261 YYZ= 19.2217 XYZ= 0.1725 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3052.6655 YYYY= -1300.1871 ZZZZ= -635.4276 XXXY= -117.5832 XXXZ= -41.6866 YYYX= -138.7606 YYYZ= 17.5375 ZZZX= -32.4016 ZZZY= 18.7411 XXYY= -734.0725 XXZZ= -583.6035 YYZZ= -327.2741 XXYZ= 8.2385 YYXZ= -10.7687 ZZXY= -33.8636 N-N= 7.908285266643D+02 E-N=-7.165710246557D+03 KE= 2.329887925446D+03 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 2 optimization||0,1|Al,-0.1735721116,1.2581888086,0.51647095|Al,-0. 2081585499,-2.0121589959,-0.1963409774|Br,1.6438874112,-0.4097942656,0 .2089012076|Cl,-0.3232146547,-3.3956158016,1.3701879334|Cl,-0.26683934 72,1.8516399577,2.5229402005|Cl,-0.214662571,-2.6175146878,-2.19995136 24|Cl,-1.7699698104,-0.3527086406,0.117182507|Br,-0.1623800464,2.78360 17652,-1.1721933486||Version=EM64W-G09RevD.01|State=1-A|HF=-2352.41109 91|RMSD=9.193e-009|RMSF=7.099e-005|Dipole=-0.0182933,-0.0445123,0.0269 671|Quadrupole=5.8477129,-3.636899,-2.2108138,-0.1179909,0.1971387,-0. 1332642|PG=C01 [X(Al2Br2Cl4)]||@ A MATHEMATICIAN IS A MACHINE FOR TURNING COFFEE INTO THEOREMS. -- QUOTED BY PAUL ERDOS Job cpu time: 0 days 0 hours 5 minutes 24.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 18 15:13:26 2013.