Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3872. 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 12-Dec-2014 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\so1612\3rd year comp lab\mini-project LA-LB\isomer 2\S O_al2Br2Cl4_isomer2_opt_2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=tight b3lyp/gen geom=connectivity gfinput integral=grid=ultrafin e pseudo=read ---------------------------------------------------------------------- 1/7=10,14=-1,18=20,19=15,26=4,38=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=-5,75=-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; 1/7=10,14=-1,18=20,19=15,26=4/3(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=-5,75=-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; 1/7=10,14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------------- so optimisation isomer 2 P2 --------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Cl 0. 0. -1.62751 Cl 0. 0. 1.62751 Br -3.29205 -0.79691 0. Br 3.29205 0.79691 0. Cl 1.74807 -2.68891 0. Cl -1.74807 2.68891 0. Al 1.50417 -0.60932 0. Al -1.50417 0.60932 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 2.2984 estimate D2E/DX2 ! ! R2 R(1,8) 2.2984 estimate D2E/DX2 ! ! R3 R(2,7) 2.2984 estimate D2E/DX2 ! ! R4 R(2,8) 2.2984 estimate D2E/DX2 ! ! R5 R(3,8) 2.2746 estimate D2E/DX2 ! ! R6 R(4,7) 2.2746 estimate D2E/DX2 ! ! R7 R(5,7) 2.0938 estimate D2E/DX2 ! ! R8 R(6,8) 2.0938 estimate D2E/DX2 ! ! A1 A(7,1,8) 89.8374 estimate D2E/DX2 ! ! A2 A(7,2,8) 89.8374 estimate D2E/DX2 ! ! A3 A(1,7,2) 90.1626 estimate D2E/DX2 ! ! A4 A(1,7,4) 110.5181 estimate D2E/DX2 ! ! A5 A(1,7,5) 109.8486 estimate D2E/DX2 ! ! A6 A(2,7,4) 110.5181 estimate D2E/DX2 ! ! A7 A(2,7,5) 109.8486 estimate D2E/DX2 ! ! A8 A(4,7,5) 121.497 estimate D2E/DX2 ! ! A9 A(1,8,2) 90.1626 estimate D2E/DX2 ! ! A10 A(1,8,3) 110.5181 estimate D2E/DX2 ! ! A11 A(1,8,6) 109.8486 estimate D2E/DX2 ! ! A12 A(2,8,3) 110.5181 estimate D2E/DX2 ! ! A13 A(2,8,6) 109.8486 estimate D2E/DX2 ! ! A14 A(3,8,6) 121.497 estimate D2E/DX2 ! ! D1 D(8,1,7,2) 0.0 estimate D2E/DX2 ! ! D2 D(8,1,7,4) -112.0434 estimate D2E/DX2 ! ! D3 D(8,1,7,5) 111.2234 estimate D2E/DX2 ! ! D4 D(7,1,8,2) 0.0 estimate D2E/DX2 ! ! D5 D(7,1,8,3) -112.0434 estimate D2E/DX2 ! ! D6 D(7,1,8,6) 111.2234 estimate D2E/DX2 ! ! D7 D(8,2,7,1) 0.0 estimate D2E/DX2 ! ! D8 D(8,2,7,4) 112.0434 estimate D2E/DX2 ! ! D9 D(8,2,7,5) -111.2234 estimate D2E/DX2 ! ! D10 D(7,2,8,1) 0.0 estimate D2E/DX2 ! ! D11 D(7,2,8,3) 112.0434 estimate D2E/DX2 ! ! D12 D(7,2,8,6) -111.2234 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 17 0 0.000000 0.000000 -1.627508 2 17 0 0.000000 0.000000 1.627508 3 35 0 -3.292053 -0.796911 0.000000 4 35 0 3.292053 0.796911 0.000000 5 17 0 1.748067 -2.688914 0.000000 6 17 0 -1.748067 2.688914 0.000000 7 13 0 1.504167 -0.609319 0.000000 8 13 0 -1.504167 0.609319 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.255016 0.000000 3 Br 3.757853 3.757853 0.000000 4 Br 3.757853 3.757853 6.774269 0.000000 5 Cl 3.596495 3.596495 5.383538 3.812462 0.000000 6 Cl 3.596495 3.596495 3.812462 5.383538 6.414357 7 Al 2.298385 2.298385 4.799887 2.274646 2.093848 8 Al 2.298385 2.298385 2.274646 4.799887 4.631994 6 7 8 6 Cl 0.000000 7 Al 4.631994 0.000000 8 Al 2.093848 3.245791 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2H[C2(Cl.Cl),SGH(Al2Br2Cl2)] Deg. of freedom 6 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 1.627508 2 17 0 0.000000 0.000000 -1.627508 3 35 0 -1.974617 -2.752011 0.000000 4 35 0 1.974617 2.752011 0.000000 5 17 0 -1.835883 2.629739 0.000000 6 17 0 1.835883 -2.629739 0.000000 7 13 0 0.000000 1.622895 0.000000 8 13 0 0.000000 -1.622895 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6237069 0.2263703 0.1891165 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 17 No pseudopotential on this center. 2 17 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 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 5 17 No pseudopotential on this center. 6 17 No pseudopotential on this center. 7 13 No pseudopotential on this center. 8 13 No pseudopotential on this center. ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.2518010000D+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 **** 2 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 **** 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 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 **** 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 0.1398310000D+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 **** 8 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 **** There are 45 symmetry adapted cartesian basis functions of AG symmetry. There are 20 symmetry adapted cartesian basis functions of BG symmetry. There are 23 symmetry adapted cartesian basis functions of AU symmetry. There are 42 symmetry adapted cartesian basis functions of BU symmetry. There are 42 symmetry adapted basis functions of AG symmetry. There are 20 symmetry adapted basis functions of BG symmetry. There are 22 symmetry adapted basis functions of AU symmetry. There are 40 symmetry adapted basis functions of BU symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 823.8947910164 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.62D-03 NBF= 42 20 22 40 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 42 20 22 40 ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (AG) (BU) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (BG) (BU) (AG) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (BU) (BG) (AU) (AG) (BU) (AU) (AG) (BU) (AG) (BU) (AG) (AG) (BG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (AU) (BU) (AU) (BG) (AG) (BG) (BU) Virtual (AG) (BU) (AU) (BU) (AG) (BU) (BG) (AG) (AG) (BU) (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BG) (AG) (BU) (AU) (AU) (BG) (AG) (BU) (BG) (AU) (BU) (AG) (AG) (BG) (AU) (BU) (BG) (BU) (AU) (BG) (AG) (BU) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (AU) (BG) (AG) (BU) (AU) (BG) (AU) (AG) (BU) (AG) (BG) (AU) (AG) (BU) (BU) (AG) (AU) (BG) (AG) (BU) (BU) (AG) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=37730252. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41630098 A.U. after 11 cycles NFock= 11 Conv=0.79D-08 -V/T= 2.0097 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (AG) (BU) (BU) (BG) (AU) (AG) (BU) (BG) (BU) (AG) (BG) (AU) (BU) (AG) (AG) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (BG) (BU) (AG) (AU) (BU) (BG) (AG) (BU) (AU) (AG) (BU) (BG) (AU) (BG) (AG) (BU) Virtual (AG) (BU) (AU) (BU) (AG) (BG) (BU) (AG) (AG) (BG) (BU) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (BG) (AG) (AU) (AG) (BU) (BG) (AU) (AG) (BU) (BG) (AU) (BU) (AG) (AG) (AU) (BG) (BU) (BU) (AU) (BG) (BG) (AG) (AU) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (AU) (BG) (AU) (AG) (AG) (BU) (AU) (BG) (BU) (AG) (BG) (AU) (AG) (BU) (BU) (AG) (AU) (BG) (AG) (BU) (BU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -101.59183-101.59180-101.53722-101.53722 -56.16350 Alpha occ. eigenvalues -- -56.16348 -9.52755 -9.52749 -9.47099 -9.47097 Alpha occ. eigenvalues -- -7.28552 -7.28551 -7.28464 -7.28463 -7.28121 Alpha occ. eigenvalues -- -7.28118 -7.23061 -7.23061 -7.22595 -7.22594 Alpha occ. eigenvalues -- -7.22573 -7.22572 -4.25133 -4.25132 -2.80532 Alpha occ. eigenvalues -- -2.80532 -2.80453 -2.80450 -2.80282 -2.80281 Alpha occ. eigenvalues -- -0.91062 -0.88773 -0.83728 -0.83554 -0.78032 Alpha occ. eigenvalues -- -0.77931 -0.51119 -0.50843 -0.46389 -0.43348 Alpha occ. eigenvalues -- -0.42997 -0.41234 -0.40892 -0.40139 -0.38860 Alpha occ. eigenvalues -- -0.37179 -0.35664 -0.35272 -0.34932 -0.34824 Alpha occ. eigenvalues -- -0.32584 -0.32054 -0.32037 -0.31846 Alpha virt. eigenvalues -- -0.06390 -0.04775 -0.03208 0.01407 0.01970 Alpha virt. eigenvalues -- 0.02802 0.03033 0.05053 0.08430 0.11546 Alpha virt. eigenvalues -- 0.13242 0.14619 0.15181 0.16956 0.18327 Alpha virt. eigenvalues -- 0.19619 0.27906 0.32944 0.33017 0.33248 Alpha virt. eigenvalues -- 0.33678 0.35197 0.37258 0.37428 0.37832 Alpha virt. eigenvalues -- 0.41236 0.43376 0.44140 0.47424 0.47874 Alpha virt. eigenvalues -- 0.49370 0.52523 0.53261 0.53312 0.53584 Alpha virt. eigenvalues -- 0.54345 0.55209 0.55372 0.58853 0.61791 Alpha virt. eigenvalues -- 0.61940 0.63471 0.63951 0.64568 0.64675 Alpha virt. eigenvalues -- 0.67040 0.68873 0.74313 0.79834 0.80542 Alpha virt. eigenvalues -- 0.81851 0.84457 0.84682 0.84804 0.85498 Alpha virt. eigenvalues -- 0.85653 0.86734 0.89807 0.95092 0.95463 Alpha virt. eigenvalues -- 0.96889 0.97988 1.05149 1.06551 1.09189 Alpha virt. eigenvalues -- 1.14449 1.25519 1.25840 19.29778 19.40989 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cl 16.884091 -0.049998 -0.017998 -0.017998 -0.018505 -0.018505 2 Cl -0.049998 16.884091 -0.017998 -0.017998 -0.018505 -0.018505 3 Br -0.017998 -0.017998 6.756453 -0.000003 0.000001 -0.017323 4 Br -0.017998 -0.017998 -0.000003 6.756453 -0.017323 0.000001 5 Cl -0.018505 -0.018505 0.000001 -0.017323 16.823107 -0.000003 6 Cl -0.018505 -0.018505 -0.017323 0.000001 -0.000003 16.823107 7 Al 0.199099 0.199099 -0.001678 0.448329 0.419833 -0.004633 8 Al 0.199099 0.199099 0.448329 -0.001678 -0.004633 0.419833 7 8 1 Cl 0.199099 0.199099 2 Cl 0.199099 0.199099 3 Br -0.001678 0.448329 4 Br 0.448329 -0.001678 5 Cl 0.419833 -0.004633 6 Cl -0.004633 0.419833 7 Al 11.290966 -0.044056 8 Al -0.044056 11.290966 Mulliken charges: 1 1 Cl -0.159285 2 Cl -0.159285 3 Br -0.149784 4 Br -0.149784 5 Cl -0.183973 6 Cl -0.183973 7 Al 0.493041 8 Al 0.493041 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl -0.159285 2 Cl -0.159285 3 Br -0.149784 4 Br -0.149784 5 Cl -0.183973 6 Cl -0.183973 7 Al 0.493041 8 Al 0.493041 Electronic spatial extent (au): = 2637.2600 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -114.6713 YY= -116.8642 ZZ= -102.9097 XY= -0.5842 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1896 YY= -5.3824 ZZ= 8.5720 XY= -0.5842 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1362.6257 YYYY= -3095.7905 ZZZZ= -521.5077 XXXY= -130.7194 XXXZ= 0.0000 YYYX= -137.5994 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -757.6241 XXZZ= -322.3539 YYZZ= -572.4898 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -45.7071 N-N= 8.238947910164D+02 E-N=-7.231216767621D+03 KE= 2.329923363697D+03 Symmetry AG KE= 1.006872153066D+03 Symmetry BG KE= 1.577369424786D+02 Symmetry AU KE= 4.362802201130D+02 Symmetry BU KE= 7.290340480394D+02 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000000000 0.000000000 0.000016913 2 17 0.000000000 0.000000000 -0.000016913 3 35 0.000002320 -0.000006827 0.000000000 4 35 -0.000002320 0.000006827 0.000000000 5 17 -0.000001421 0.000007186 0.000000000 6 17 0.000001421 -0.000007186 0.000000000 7 13 -0.000018581 -0.000010242 0.000000000 8 13 0.000018581 0.000010242 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018581 RMS 0.000008376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013779 RMS 0.000006305 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.10137 0.11442 0.11442 0.13518 Eigenvalues --- 0.13518 0.13588 0.13588 0.14721 0.14721 Eigenvalues --- 0.14873 0.15701 0.16105 0.16744 0.18099 Eigenvalues --- 0.25000 0.25733 0.25733 RFO step: Lambda= 0.00000000D+00 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00006882 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.25D-09 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34332 -0.00001 0.00000 -0.00009 -0.00009 4.34322 R2 4.34332 -0.00001 0.00000 -0.00009 -0.00009 4.34322 R3 4.34332 -0.00001 0.00000 -0.00009 -0.00009 4.34322 R4 4.34332 -0.00001 0.00000 -0.00009 -0.00009 4.34322 R5 4.29846 0.00000 0.00000 0.00002 0.00002 4.29848 R6 4.29846 0.00000 0.00000 0.00002 0.00002 4.29848 R7 3.95680 -0.00001 0.00000 -0.00003 -0.00003 3.95677 R8 3.95680 -0.00001 0.00000 -0.00003 -0.00003 3.95677 A1 1.56796 0.00000 0.00000 -0.00001 -0.00001 1.56795 A2 1.56796 0.00000 0.00000 -0.00001 -0.00001 1.56795 A3 1.57363 0.00000 0.00000 0.00001 0.00001 1.57364 A4 1.92890 -0.00001 0.00000 -0.00005 -0.00005 1.92886 A5 1.91722 0.00000 0.00000 0.00002 0.00002 1.91723 A6 1.92890 -0.00001 0.00000 -0.00005 -0.00005 1.92886 A7 1.91722 0.00000 0.00000 0.00002 0.00002 1.91723 A8 2.12052 0.00001 0.00000 0.00004 0.00004 2.12056 A9 1.57363 0.00000 0.00000 0.00001 0.00001 1.57364 A10 1.92890 -0.00001 0.00000 -0.00005 -0.00005 1.92886 A11 1.91722 0.00000 0.00000 0.00002 0.00002 1.91723 A12 1.92890 -0.00001 0.00000 -0.00005 -0.00005 1.92886 A13 1.91722 0.00000 0.00000 0.00002 0.00002 1.91723 A14 2.12052 0.00001 0.00000 0.00004 0.00004 2.12056 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -1.95553 0.00001 0.00000 0.00005 0.00005 -1.95547 D3 1.94121 0.00000 0.00000 0.00002 0.00002 1.94124 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.95553 0.00001 0.00000 0.00005 0.00005 -1.95547 D6 1.94121 0.00000 0.00000 0.00002 0.00002 1.94124 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 1.95553 -0.00001 0.00000 -0.00005 -0.00005 1.95547 D9 -1.94121 0.00000 0.00000 -0.00002 -0.00002 -1.94124 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 1.95553 -0.00001 0.00000 -0.00005 -0.00005 1.95547 D12 -1.94121 0.00000 0.00000 -0.00002 -0.00002 -1.94124 Item Value Threshold Converged? Maximum Force 0.000014 0.000015 YES RMS Force 0.000006 0.000010 YES Maximum Displacement 0.000201 0.000060 NO RMS Displacement 0.000069 0.000040 NO Predicted change in Energy=-4.499156D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 -1.627481 2 17 0 0.000000 0.000000 1.627481 3 35 0 -3.291947 -0.796963 0.000000 4 35 0 3.291947 0.796963 0.000000 5 17 0 1.748006 -2.688925 0.000000 6 17 0 -1.748006 2.688925 0.000000 7 13 0 1.504111 -0.609344 0.000000 8 13 0 -1.504111 0.609344 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.254963 0.000000 3 Br 3.757760 3.757760 0.000000 4 Br 3.757760 3.757760 6.774087 0.000000 5 Cl 3.596462 3.596462 5.383367 3.812502 0.000000 6 Cl 3.596462 3.596462 3.812502 5.383367 6.414310 7 Al 2.298335 2.298335 4.799725 2.274656 2.093834 8 Al 2.298335 2.298335 2.274656 4.799725 4.631937 6 7 8 6 Cl 0.000000 7 Al 4.631937 0.000000 8 Al 2.093834 3.245704 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2H[C2(Cl.Cl),SGH(Al2Br2Cl2)] Deg. of freedom 6 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 1.627481 2 17 0 0.000000 0.000000 -1.627481 3 35 0 -1.974702 -2.751838 0.000000 4 35 0 1.974702 2.751838 0.000000 5 17 0 -1.835844 2.629737 0.000000 6 17 0 1.835844 -2.629737 0.000000 7 13 0 0.000000 1.622852 0.000000 8 13 0 0.000000 -1.622852 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6236978 0.2263844 0.1891247 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 45 symmetry adapted cartesian basis functions of AG symmetry. There are 20 symmetry adapted cartesian basis functions of BG symmetry. There are 23 symmetry adapted cartesian basis functions of AU symmetry. There are 42 symmetry adapted cartesian basis functions of BU symmetry. There are 42 symmetry adapted basis functions of AG symmetry. There are 20 symmetry adapted basis functions of BG symmetry. There are 22 symmetry adapted basis functions of AU symmetry. There are 40 symmetry adapted basis functions of BU symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 823.9064873341 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.62D-03 NBF= 42 20 22 40 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 42 20 22 40 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\so1612\3rd year comp lab\mini-project LA-LB\isomer 2\SO_al2Br2Cl4_isomer2_opt_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000018 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (AG) (BU) (BU) (BG) (AU) (AG) (BU) (BG) (BU) (AG) (BG) (AU) (BU) (AG) (AG) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (BG) (BU) (AG) (AU) (BU) (BG) (AG) (BU) (AU) (AG) (BU) (BG) (AU) (BG) (AG) (BU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) Keep R1 ints in memory in symmetry-blocked form, NReq=37730252. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.41630098 A.U. after 5 cycles NFock= 5 Conv=0.30D-08 -V/T= 2.0097 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000000000 0.000000000 0.000005251 2 17 0.000000000 0.000000000 -0.000005251 3 35 0.000001663 -0.000004383 0.000000000 4 35 -0.000001663 0.000004383 0.000000000 5 17 -0.000000061 0.000002978 0.000000000 6 17 0.000000061 -0.000002978 0.000000000 7 13 -0.000008639 -0.000006112 0.000000000 8 13 0.000008639 0.000006112 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008639 RMS 0.000003768 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005403 RMS 0.000003198 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -7.36D-09 DEPred=-4.50D-09 R= 1.64D+00 Trust test= 1.64D+00 RLast= 2.53D-04 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00230 0.06050 0.11418 0.11442 0.13266 Eigenvalues --- 0.13519 0.13519 0.13588 0.13588 0.14721 Eigenvalues --- 0.14874 0.15701 0.15935 0.16744 0.18099 Eigenvalues --- 0.23912 0.25733 0.25890 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-1.26576246D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.95681 -0.95681 Iteration 1 RMS(Cart)= 0.00008150 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.37D-10 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34322 -0.00001 -0.00009 0.00001 -0.00008 4.34315 R2 4.34322 -0.00001 -0.00009 0.00001 -0.00008 4.34315 R3 4.34322 -0.00001 -0.00009 0.00001 -0.00008 4.34315 R4 4.34322 -0.00001 -0.00009 0.00001 -0.00008 4.34315 R5 4.29848 0.00000 0.00002 0.00000 0.00002 4.29850 R6 4.29848 0.00000 0.00002 0.00000 0.00002 4.29850 R7 3.95677 0.00000 -0.00003 0.00000 -0.00002 3.95675 R8 3.95677 0.00000 -0.00003 0.00000 -0.00002 3.95675 A1 1.56795 0.00000 -0.00001 -0.00001 -0.00002 1.56793 A2 1.56795 0.00000 -0.00001 -0.00001 -0.00002 1.56793 A3 1.57364 0.00000 0.00001 0.00001 0.00002 1.57367 A4 1.92886 0.00000 -0.00004 -0.00002 -0.00006 1.92880 A5 1.91723 0.00000 0.00001 0.00001 0.00002 1.91726 A6 1.92886 0.00000 -0.00004 -0.00002 -0.00006 1.92880 A7 1.91723 0.00000 0.00001 0.00001 0.00002 1.91726 A8 2.12056 0.00000 0.00004 0.00001 0.00005 2.12061 A9 1.57364 0.00000 0.00001 0.00001 0.00002 1.57367 A10 1.92886 0.00000 -0.00004 -0.00002 -0.00006 1.92880 A11 1.91723 0.00000 0.00001 0.00001 0.00002 1.91726 A12 1.92886 0.00000 -0.00004 -0.00002 -0.00006 1.92880 A13 1.91723 0.00000 0.00001 0.00001 0.00002 1.91726 A14 2.12056 0.00000 0.00004 0.00001 0.00005 2.12061 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -1.95547 0.00000 0.00005 0.00002 0.00007 -1.95540 D3 1.94124 0.00000 0.00002 0.00002 0.00004 1.94128 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.95547 0.00000 0.00005 0.00002 0.00007 -1.95540 D6 1.94124 0.00000 0.00002 0.00002 0.00004 1.94128 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 1.95547 0.00000 -0.00005 -0.00002 -0.00007 1.95540 D9 -1.94124 0.00000 -0.00002 -0.00002 -0.00004 -1.94128 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 1.95547 0.00000 -0.00005 -0.00002 -0.00007 1.95540 D12 -1.94124 0.00000 -0.00002 -0.00002 -0.00004 -1.94128 Item Value Threshold Converged? Maximum Force 0.000005 0.000015 YES RMS Force 0.000003 0.000010 YES Maximum Displacement 0.000251 0.000060 NO RMS Displacement 0.000081 0.000040 NO Predicted change in Energy=-2.434393D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 -1.627470 2 17 0 0.000000 0.000000 1.627470 3 35 0 -3.291814 -0.797024 0.000000 4 35 0 3.291814 0.797024 0.000000 5 17 0 1.747946 -2.688951 0.000000 6 17 0 -1.747946 2.688951 0.000000 7 13 0 1.504043 -0.609383 0.000000 8 13 0 -1.504043 0.609383 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.254940 0.000000 3 Br 3.757652 3.757652 0.000000 4 Br 3.757652 3.757652 6.773857 0.000000 5 Cl 3.596448 3.596448 5.383175 3.812552 0.000000 6 Cl 3.596448 3.596448 3.812552 5.383175 6.414289 7 Al 2.298293 2.298293 4.799527 2.274666 2.093823 8 Al 2.298293 2.298293 2.274666 4.799527 4.631895 6 7 8 6 Cl 0.000000 7 Al 4.631895 0.000000 8 Al 2.093823 3.245609 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2H[C2(Cl.Cl),SGH(Al2Br2Cl2)] Deg. of freedom 6 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 1.627470 2 17 0 0.000000 0.000000 -1.627470 3 35 0 -1.974813 -2.751618 0.000000 4 35 0 1.974813 2.751618 0.000000 5 17 0 -1.835791 2.629762 0.000000 6 17 0 1.835791 -2.629762 0.000000 7 13 0 0.000000 1.622804 0.000000 8 13 0 0.000000 -1.622804 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6236794 0.2264011 0.1891343 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 45 symmetry adapted cartesian basis functions of AG symmetry. There are 20 symmetry adapted cartesian basis functions of BG symmetry. There are 23 symmetry adapted cartesian basis functions of AU symmetry. There are 42 symmetry adapted cartesian basis functions of BU symmetry. There are 42 symmetry adapted basis functions of AG symmetry. There are 20 symmetry adapted basis functions of BG symmetry. There are 22 symmetry adapted basis functions of AU symmetry. There are 40 symmetry adapted basis functions of BU symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 823.9162339923 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.62D-03 NBF= 42 20 22 40 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 42 20 22 40 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\so1612\3rd year comp lab\mini-project LA-LB\isomer 2\SO_al2Br2Cl4_isomer2_opt_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000024 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (AG) (BU) (BU) (BG) (AU) (AG) (BU) (BG) (BU) (AG) (BG) (AU) (BU) (AG) (AG) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (BG) (BU) (AG) (AU) (BU) (BG) (AG) (BU) (AU) (AG) (BU) (BG) (AU) (BG) (AG) (BU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) Keep R1 ints in memory in symmetry-blocked form, NReq=37730252. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.41630099 A.U. after 5 cycles NFock= 5 Conv=0.37D-08 -V/T= 2.0097 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000000000 0.000000000 -0.000003189 2 17 0.000000000 0.000000000 0.000003189 3 35 0.000000668 -0.000001615 0.000000000 4 35 -0.000000668 0.000001615 0.000000000 5 17 0.000000858 0.000000070 0.000000000 6 17 -0.000000858 -0.000000070 0.000000000 7 13 0.000001077 -0.000001728 0.000000000 8 13 -0.000001077 0.000001728 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003189 RMS 0.000001228 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001562 RMS 0.000000928 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.53D-09 DEPred=-2.43D-09 R= 1.45D+00 Trust test= 1.45D+00 RLast= 2.75D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 Eigenvalues --- 0.00230 0.05224 0.11428 0.11442 0.13519 Eigenvalues --- 0.13519 0.13588 0.13588 0.14721 0.14792 Eigenvalues --- 0.14874 0.15701 0.16025 0.16744 0.18099 Eigenvalues --- 0.23543 0.25733 0.26123 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-7.54214403D-11. DidBck=F Rises=F RFO-DIIS coefs: 2.08281 -2.11530 1.03249 Iteration 1 RMS(Cart)= 0.00002217 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.56D-11 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34315 0.00000 0.00001 0.00000 0.00001 4.34316 R2 4.34315 0.00000 0.00001 0.00000 0.00001 4.34316 R3 4.34315 0.00000 0.00001 0.00000 0.00001 4.34316 R4 4.34315 0.00000 0.00001 0.00000 0.00001 4.34316 R5 4.29850 0.00000 0.00000 0.00000 0.00000 4.29850 R6 4.29850 0.00000 0.00000 0.00000 0.00000 4.29850 R7 3.95675 0.00000 0.00000 0.00000 0.00000 3.95675 R8 3.95675 0.00000 0.00000 0.00000 0.00000 3.95675 A1 1.56793 0.00000 -0.00001 0.00000 -0.00001 1.56791 A2 1.56793 0.00000 -0.00001 0.00000 -0.00001 1.56791 A3 1.57367 0.00000 0.00001 0.00000 0.00001 1.57368 A4 1.92880 0.00000 -0.00002 0.00000 -0.00002 1.92877 A5 1.91726 0.00000 0.00001 0.00000 0.00001 1.91727 A6 1.92880 0.00000 -0.00002 0.00000 -0.00002 1.92877 A7 1.91726 0.00000 0.00001 0.00000 0.00001 1.91727 A8 2.12061 0.00000 0.00001 0.00000 0.00001 2.12062 A9 1.57367 0.00000 0.00001 0.00000 0.00001 1.57368 A10 1.92880 0.00000 -0.00002 0.00000 -0.00002 1.92877 A11 1.91726 0.00000 0.00001 0.00000 0.00001 1.91727 A12 1.92880 0.00000 -0.00002 0.00000 -0.00002 1.92877 A13 1.91726 0.00000 0.00001 0.00000 0.00001 1.91727 A14 2.12061 0.00000 0.00001 0.00000 0.00001 2.12062 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -1.95540 0.00000 0.00002 0.00000 0.00002 -1.95538 D3 1.94128 0.00000 0.00002 0.00000 0.00002 1.94129 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.95540 0.00000 0.00002 0.00000 0.00002 -1.95538 D6 1.94128 0.00000 0.00002 0.00000 0.00002 1.94129 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 1.95540 0.00000 -0.00002 0.00000 -0.00002 1.95538 D9 -1.94128 0.00000 -0.00002 0.00000 -0.00002 -1.94129 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 1.95540 0.00000 -0.00002 0.00000 -0.00002 1.95538 D12 -1.94128 0.00000 -0.00002 0.00000 -0.00002 -1.94129 Item Value Threshold Converged? Maximum Force 0.000002 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000065 0.000060 NO RMS Displacement 0.000022 0.000040 YES Predicted change in Energy=-1.325675D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 -1.627485 2 17 0 0.000000 0.000000 1.627485 3 35 0 -3.291780 -0.797037 0.000000 4 35 0 3.291780 0.797037 0.000000 5 17 0 1.747945 -2.688969 0.000000 6 17 0 -1.747945 2.688969 0.000000 7 13 0 1.504031 -0.609402 0.000000 8 13 0 -1.504031 0.609402 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.254970 0.000000 3 Br 3.757631 3.757631 0.000000 4 Br 3.757631 3.757631 6.773797 0.000000 5 Cl 3.596467 3.596467 5.383144 3.812566 0.000000 6 Cl 3.596467 3.596467 3.812566 5.383144 6.414317 7 Al 2.298301 2.298301 4.799480 2.274668 2.093823 8 Al 2.298301 2.298301 2.274668 4.799480 4.631911 6 7 8 6 Cl 0.000000 7 Al 4.631911 0.000000 8 Al 2.093823 3.245600 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2H[C2(Cl.Cl),SGH(Al2Br2Cl2)] Deg. of freedom 6 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 1.627485 2 17 0 0.000000 0.000000 -1.627485 3 35 0 -1.974848 -2.751555 0.000000 4 35 0 1.974848 2.751555 0.000000 5 17 0 -1.835773 2.629792 0.000000 6 17 0 1.835773 -2.629792 0.000000 7 13 0 0.000000 1.622800 0.000000 8 13 0 0.000000 -1.622800 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6236683 0.2264046 0.1891362 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 45 symmetry adapted cartesian basis functions of AG symmetry. There are 20 symmetry adapted cartesian basis functions of BG symmetry. There are 23 symmetry adapted cartesian basis functions of AU symmetry. There are 42 symmetry adapted cartesian basis functions of BU symmetry. There are 42 symmetry adapted basis functions of AG symmetry. There are 20 symmetry adapted basis functions of BG symmetry. There are 22 symmetry adapted basis functions of AU symmetry. There are 40 symmetry adapted basis functions of BU symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 823.9145697358 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.62D-03 NBF= 42 20 22 40 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 42 20 22 40 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\so1612\3rd year comp lab\mini-project LA-LB\isomer 2\SO_al2Br2Cl4_isomer2_opt_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000008 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (AG) (BU) (BU) (BG) (AU) (AG) (BU) (BG) (BU) (AG) (BG) (AU) (BU) (AG) (AG) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (BG) (BU) (AG) (AU) (BU) (BG) (AG) (BU) (AU) (AG) (BU) (BG) (AU) (BG) (AG) (BU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) Keep R1 ints in memory in symmetry-blocked form, NReq=37730252. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.41630099 A.U. after 4 cycles NFock= 4 Conv=0.38D-08 -V/T= 2.0097 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000000000 0.000000000 -0.000000221 2 17 0.000000000 0.000000000 0.000000221 3 35 0.000000355 -0.000000948 0.000000000 4 35 -0.000000355 0.000000948 0.000000000 5 17 0.000000578 0.000000747 0.000000000 6 17 -0.000000578 -0.000000747 0.000000000 7 13 0.000000901 -0.000000318 0.000000000 8 13 -0.000000901 0.000000318 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000948 RMS 0.000000490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000305 RMS 0.000000177 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -5.04D-10 DEPred=-1.33D-11 R= 3.80D+01 Trust test= 3.80D+01 RLast= 8.40D-05 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 Eigenvalues --- 0.00230 0.04304 0.10217 0.11442 0.11464 Eigenvalues --- 0.13519 0.13519 0.13588 0.13588 0.14721 Eigenvalues --- 0.14874 0.15553 0.15701 0.16744 0.18099 Eigenvalues --- 0.22518 0.25733 0.25817 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-2.89153134D-12. DidBck=F Rises=F RFO-DIIS coefs: 1.91825 -1.84894 1.81374 -0.88305 Iteration 1 RMS(Cart)= 0.00000253 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.85D-09 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34316 0.00000 0.00000 0.00000 0.00000 4.34316 R2 4.34316 0.00000 0.00000 0.00000 0.00000 4.34316 R3 4.34316 0.00000 0.00000 0.00000 0.00000 4.34316 R4 4.34316 0.00000 0.00000 0.00000 0.00000 4.34316 R5 4.29850 0.00000 0.00000 0.00000 0.00000 4.29850 R6 4.29850 0.00000 0.00000 0.00000 0.00000 4.29850 R7 3.95675 0.00000 0.00000 0.00000 0.00000 3.95675 R8 3.95675 0.00000 0.00000 0.00000 0.00000 3.95675 A1 1.56791 0.00000 0.00000 0.00000 0.00000 1.56792 A2 1.56791 0.00000 0.00000 0.00000 0.00000 1.56792 A3 1.57368 0.00000 0.00000 0.00000 0.00000 1.57368 A4 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A5 1.91727 0.00000 0.00000 0.00000 0.00000 1.91727 A6 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A7 1.91727 0.00000 0.00000 0.00000 0.00000 1.91727 A8 2.12062 0.00000 0.00000 0.00000 0.00000 2.12063 A9 1.57368 0.00000 0.00000 0.00000 0.00000 1.57368 A10 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A11 1.91727 0.00000 0.00000 0.00000 0.00000 1.91727 A12 1.92877 0.00000 0.00000 0.00000 0.00000 1.92877 A13 1.91727 0.00000 0.00000 0.00000 0.00000 1.91727 A14 2.12062 0.00000 0.00000 0.00000 0.00000 2.12063 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -1.95538 0.00000 0.00000 0.00000 0.00000 -1.95538 D3 1.94129 0.00000 0.00000 0.00000 0.00000 1.94129 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.95538 0.00000 0.00000 0.00000 0.00000 -1.95538 D6 1.94129 0.00000 0.00000 0.00000 0.00000 1.94129 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 1.95538 0.00000 0.00000 0.00000 0.00000 1.95538 D9 -1.94129 0.00000 0.00000 0.00000 0.00000 -1.94129 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 1.95538 0.00000 0.00000 0.00000 0.00000 1.95538 D12 -1.94129 0.00000 0.00000 0.00000 0.00000 -1.94129 Item Value Threshold Converged? Maximum Force 0.000000 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000006 0.000060 YES RMS Displacement 0.000003 0.000040 YES Predicted change in Energy=-2.640508D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 2.2983 -DE/DX = 0.0 ! ! R2 R(1,8) 2.2983 -DE/DX = 0.0 ! ! R3 R(2,7) 2.2983 -DE/DX = 0.0 ! ! R4 R(2,8) 2.2983 -DE/DX = 0.0 ! ! R5 R(3,8) 2.2747 -DE/DX = 0.0 ! ! R6 R(4,7) 2.2747 -DE/DX = 0.0 ! ! R7 R(5,7) 2.0938 -DE/DX = 0.0 ! ! R8 R(6,8) 2.0938 -DE/DX = 0.0 ! ! A1 A(7,1,8) 89.8348 -DE/DX = 0.0 ! ! A2 A(7,2,8) 89.8348 -DE/DX = 0.0 ! ! A3 A(1,7,2) 90.1652 -DE/DX = 0.0 ! ! A4 A(1,7,4) 110.5106 -DE/DX = 0.0 ! ! A5 A(1,7,5) 109.8514 -DE/DX = 0.0 ! ! A6 A(2,7,4) 110.5106 -DE/DX = 0.0 ! ! A7 A(2,7,5) 109.8514 -DE/DX = 0.0 ! ! A8 A(4,7,5) 121.5028 -DE/DX = 0.0 ! ! A9 A(1,8,2) 90.1652 -DE/DX = 0.0 ! ! A10 A(1,8,3) 110.5106 -DE/DX = 0.0 ! ! A11 A(1,8,6) 109.8514 -DE/DX = 0.0 ! ! A12 A(2,8,3) 110.5106 -DE/DX = 0.0 ! ! A13 A(2,8,6) 109.8514 -DE/DX = 0.0 ! ! A14 A(3,8,6) 121.5028 -DE/DX = 0.0 ! ! D1 D(8,1,7,2) 0.0 -DE/DX = 0.0 ! ! D2 D(8,1,7,4) -112.0351 -DE/DX = 0.0 ! ! D3 D(8,1,7,5) 111.2278 -DE/DX = 0.0 ! ! D4 D(7,1,8,2) 0.0 -DE/DX = 0.0 ! ! D5 D(7,1,8,3) -112.0351 -DE/DX = 0.0 ! ! D6 D(7,1,8,6) 111.2278 -DE/DX = 0.0 ! ! D7 D(8,2,7,1) 0.0 -DE/DX = 0.0 ! ! D8 D(8,2,7,4) 112.0351 -DE/DX = 0.0 ! ! D9 D(8,2,7,5) -111.2278 -DE/DX = 0.0 ! ! D10 D(7,2,8,1) 0.0 -DE/DX = 0.0 ! ! D11 D(7,2,8,3) 112.0351 -DE/DX = 0.0 ! ! D12 D(7,2,8,6) -111.2278 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 -1.627485 2 17 0 0.000000 0.000000 1.627485 3 35 0 -3.291780 -0.797037 0.000000 4 35 0 3.291780 0.797037 0.000000 5 17 0 1.747945 -2.688969 0.000000 6 17 0 -1.747945 2.688969 0.000000 7 13 0 1.504031 -0.609402 0.000000 8 13 0 -1.504031 0.609402 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.254970 0.000000 3 Br 3.757631 3.757631 0.000000 4 Br 3.757631 3.757631 6.773797 0.000000 5 Cl 3.596467 3.596467 5.383144 3.812566 0.000000 6 Cl 3.596467 3.596467 3.812566 5.383144 6.414317 7 Al 2.298301 2.298301 4.799480 2.274668 2.093823 8 Al 2.298301 2.298301 2.274668 4.799480 4.631911 6 7 8 6 Cl 0.000000 7 Al 4.631911 0.000000 8 Al 2.093823 3.245600 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2H[C2(Cl.Cl),SGH(Al2Br2Cl2)] Deg. of freedom 6 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 1.627485 2 17 0 0.000000 0.000000 -1.627485 3 35 0 -1.974848 -2.751555 0.000000 4 35 0 1.974848 2.751555 0.000000 5 17 0 -1.835773 2.629792 0.000000 6 17 0 1.835773 -2.629792 0.000000 7 13 0 0.000000 1.622800 0.000000 8 13 0 0.000000 -1.622800 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6236683 0.2264046 0.1891362 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (AG) (BU) (BU) (BG) (AU) (AG) (BU) (BG) (BU) (AG) (BG) (AU) (BU) (AG) (AG) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (BG) (BU) (AG) (AU) (BU) (BG) (AG) (BU) (AU) (AG) (BU) (BG) (AU) (BG) (AG) (BU) Virtual (AG) (BU) (AU) (BU) (AG) (BG) (BU) (AG) (AG) (BG) (BU) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (BG) (AG) (AU) (AG) (BU) (BG) (AU) (AG) (BU) (BG) (AU) (BU) (AG) (AG) (AU) (BG) (BU) (BU) (AU) (BG) (BG) (AG) (AU) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (AU) (BG) (AU) (AG) (AG) (BU) (AU) (BG) (BU) (AG) (BG) (AU) (AG) (BU) (BU) (AG) (AU) (BG) (AG) (BU) (BU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -101.59183-101.59181-101.53723-101.53722 -56.16350 Alpha occ. eigenvalues -- -56.16348 -9.52755 -9.52750 -9.47100 -9.47098 Alpha occ. eigenvalues -- -7.28553 -7.28551 -7.28464 -7.28464 -7.28121 Alpha occ. eigenvalues -- -7.28118 -7.23061 -7.23061 -7.22595 -7.22595 Alpha occ. eigenvalues -- -7.22574 -7.22573 -4.25133 -4.25131 -2.80532 Alpha occ. eigenvalues -- -2.80532 -2.80453 -2.80450 -2.80282 -2.80281 Alpha occ. eigenvalues -- -0.91063 -0.88774 -0.83729 -0.83555 -0.78031 Alpha occ. eigenvalues -- -0.77930 -0.51120 -0.50844 -0.46390 -0.43349 Alpha occ. eigenvalues -- -0.42998 -0.41236 -0.40893 -0.40140 -0.38860 Alpha occ. eigenvalues -- -0.37179 -0.35664 -0.35272 -0.34933 -0.34825 Alpha occ. eigenvalues -- -0.32584 -0.32053 -0.32037 -0.31845 Alpha virt. eigenvalues -- -0.06388 -0.04773 -0.03207 0.01406 0.01970 Alpha virt. eigenvalues -- 0.02803 0.03034 0.05054 0.08430 0.11545 Alpha virt. eigenvalues -- 0.13242 0.14620 0.15181 0.16955 0.18327 Alpha virt. eigenvalues -- 0.19619 0.27904 0.32943 0.33017 0.33247 Alpha virt. eigenvalues -- 0.33677 0.35196 0.37259 0.37427 0.37832 Alpha virt. eigenvalues -- 0.41236 0.43377 0.44139 0.47423 0.47873 Alpha virt. eigenvalues -- 0.49369 0.52524 0.53263 0.53312 0.53582 Alpha virt. eigenvalues -- 0.54345 0.55207 0.55374 0.58852 0.61790 Alpha virt. eigenvalues -- 0.61940 0.63471 0.63953 0.64569 0.64675 Alpha virt. eigenvalues -- 0.67041 0.68872 0.74312 0.79834 0.80542 Alpha virt. eigenvalues -- 0.81850 0.84457 0.84682 0.84804 0.85498 Alpha virt. eigenvalues -- 0.85652 0.86735 0.89809 0.95093 0.95464 Alpha virt. eigenvalues -- 0.96890 0.97989 1.05150 1.06555 1.09193 Alpha virt. eigenvalues -- 1.14454 1.25520 1.25842 19.29801 19.41001 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cl 16.883991 -0.050001 -0.018007 -0.018007 -0.018505 -0.018505 2 Cl -0.050001 16.883991 -0.018007 -0.018007 -0.018505 -0.018505 3 Br -0.018007 -0.018007 6.756505 -0.000003 0.000001 -0.017318 4 Br -0.018007 -0.018007 -0.000003 6.756505 -0.017318 0.000001 5 Cl -0.018505 -0.018505 0.000001 -0.017318 16.823068 -0.000003 6 Cl -0.018505 -0.018505 -0.017318 0.000001 -0.000003 16.823068 7 Al 0.199117 0.199117 -0.001675 0.448321 0.419845 -0.004635 8 Al 0.199117 0.199117 0.448321 -0.001675 -0.004635 0.419845 7 8 1 Cl 0.199117 0.199117 2 Cl 0.199117 0.199117 3 Br -0.001675 0.448321 4 Br 0.448321 -0.001675 5 Cl 0.419845 -0.004635 6 Cl -0.004635 0.419845 7 Al 11.291004 -0.044063 8 Al -0.044063 11.291004 Mulliken charges: 1 1 Cl -0.159200 2 Cl -0.159200 3 Br -0.149817 4 Br -0.149817 5 Cl -0.183951 6 Cl -0.183951 7 Al 0.492967 8 Al 0.492967 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl -0.159200 2 Cl -0.159200 3 Br -0.149817 4 Br -0.149817 5 Cl -0.183951 6 Cl -0.183951 7 Al 0.492967 8 Al 0.492967 Electronic spatial extent (au): = 2637.1259 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -114.6723 YY= -116.8632 ZZ= -102.9084 XY= -0.5872 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1910 YY= -5.3819 ZZ= 8.5729 XY= -0.5872 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1362.7298 YYYY= -3095.3150 ZZZZ= -521.4865 XXXY= -130.7289 XXXZ= 0.0000 YYYX= -137.6165 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -757.5741 XXZZ= -322.3695 YYZZ= -572.4112 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -45.7061 N-N= 8.239145697358D+02 E-N=-7.231256357927D+03 KE= 2.329923689492D+03 Symmetry AG KE= 1.006872208212D+03 Symmetry BG KE= 1.577370287460D+02 Symmetry AU KE= 4.362802611325D+02 Symmetry BU KE= 7.290341914013D+02 1|1| IMPERIAL COLLEGE-CHWS-281|FOpt|RB3LYP|Gen|Al2Br2Cl4|SO1612|12-Dec -2014|0||# opt=tight b3lyp/gen geom=connectivity gfinput integral=grid =ultrafine pseudo=read||so optimisation isomer 2 P2||0,1|Cl,0.,0.,-1.6 274848373|Cl,0.,0.,1.6274848373|Br,-3.2917797894,-0.7970366175,0.|Br,3 .2917797894,0.7970366175,0.|Cl,1.7479452927,-2.6889690384,0.|Cl,-1.747 9452927,2.6889690384,0.|Al,1.5040312005,-0.6094015645,0.|Al,-1.5040312 005,0.6094015645,0.||Version=EM64W-G09RevD.01|State=1-AG|HF=-2352.4163 01|RMSD=3.785e-009|RMSF=4.899e-007|Dipole=0.,0.,0.|Quadrupole=-4.07548 24,-2.2982639,6.3737464,0.25347,0.,0.|PG=C02H [C2(Cl1.Cl1),SGH(Al2Br2C l2)]||@ TELEVISION IS CALLED A MEDIUM BECAUSE IT ISN'T RARE, AND IT ISN'T WELL DONE. Job cpu time: 0 days 0 hours 0 minutes 41.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 12 19:01:33 2014.