Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5980. 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 10-May-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\ac5116\Documents\Labs\Year 2\year_2_norg_comp\Project\ Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt b3lyp/gen geom=connectivity gfinput integral=grid=ultrafine pseu do=read ---------------------------------------------------------------------- 1/14=-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; 1/14=-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; 1/14=-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; ------------------------------- Al2Br2Cl4 Symm Opt 6-31G/LanLDZ ------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al -1.50348 -0.60962 0. Al 1.50348 0.60962 0. Cl 0. 0. -1.62782 Cl 0. 0. 1.62782 Cl 1.74501 2.68962 0. Cl -1.74501 -2.68962 0. Br -3.29185 0.79593 0. Br 3.29185 -0.79593 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.2982 estimate D2E/DX2 ! ! R2 R(1,4) 2.2982 estimate D2E/DX2 ! ! R3 R(1,6) 2.094 estimate D2E/DX2 ! ! R4 R(1,7) 2.2746 estimate D2E/DX2 ! ! R5 R(2,3) 2.2982 estimate D2E/DX2 ! ! R6 R(2,4) 2.2982 estimate D2E/DX2 ! ! R7 R(2,5) 2.094 estimate D2E/DX2 ! ! R8 R(2,8) 2.2746 estimate D2E/DX2 ! ! A1 A(3,1,4) 90.1923 estimate D2E/DX2 ! ! A2 A(3,1,6) 109.8124 estimate D2E/DX2 ! ! A3 A(3,1,7) 110.5139 estimate D2E/DX2 ! ! A4 A(4,1,6) 109.8124 estimate D2E/DX2 ! ! A5 A(4,1,7) 110.5139 estimate D2E/DX2 ! ! A6 A(6,1,7) 121.5417 estimate D2E/DX2 ! ! A7 A(3,2,4) 90.1923 estimate D2E/DX2 ! ! A8 A(3,2,5) 109.8124 estimate D2E/DX2 ! ! A9 A(3,2,8) 110.5139 estimate D2E/DX2 ! ! A10 A(4,2,5) 109.8124 estimate D2E/DX2 ! ! A11 A(4,2,8) 110.5139 estimate D2E/DX2 ! ! A12 A(5,2,8) 121.5417 estimate D2E/DX2 ! ! A13 A(1,3,2) 89.8077 estimate D2E/DX2 ! ! A14 A(1,4,2) 89.8077 estimate D2E/DX2 ! ! D1 D(4,1,3,2) 0.0 estimate D2E/DX2 ! ! D2 D(6,1,3,2) -111.191 estimate D2E/DX2 ! ! D3 D(7,1,3,2) 112.0502 estimate D2E/DX2 ! ! D4 D(3,1,4,2) 0.0 estimate D2E/DX2 ! ! D5 D(6,1,4,2) 111.191 estimate D2E/DX2 ! ! D6 D(7,1,4,2) -112.0502 estimate D2E/DX2 ! ! D7 D(4,2,3,1) 0.0 estimate D2E/DX2 ! ! D8 D(5,2,3,1) -111.191 estimate D2E/DX2 ! ! D9 D(8,2,3,1) 112.0502 estimate D2E/DX2 ! ! D10 D(3,2,4,1) 0.0 estimate D2E/DX2 ! ! D11 D(5,2,4,1) 111.191 estimate D2E/DX2 ! ! D12 D(8,2,4,1) -112.0502 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 -1.503477 -0.609617 0.000000 2 13 0 1.503477 0.609617 0.000000 3 17 0 0.000000 0.000000 -1.627823 4 17 0 0.000000 0.000000 1.627823 5 17 0 1.745008 2.689618 0.000000 6 17 0 -1.745008 -2.689618 0.000000 7 35 0 -3.291845 0.795933 0.000000 8 35 0 3.291845 -0.795933 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.244735 0.000000 3 Cl 2.298235 2.298235 0.000000 4 Cl 2.298235 2.298235 3.255646 0.000000 5 Cl 4.630076 2.093977 3.595679 3.595679 0.000000 6 Cl 2.093977 4.630076 3.595679 3.595679 6.412206 7 Br 2.274606 4.798940 3.757600 3.757600 5.381072 8 Br 4.798940 2.274606 3.757600 3.757600 3.813367 6 7 8 6 Cl 0.000000 7 Br 3.813367 0.000000 8 Br 5.381072 6.773405 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2H[C2(Cl.Cl),SGH(Al2Br2Cl2)] Deg. of freedom 6 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.622367 0.000000 2 13 0 0.000000 -1.622367 0.000000 3 17 0 0.000000 0.000000 1.627823 4 17 0 0.000000 0.000000 -1.627823 5 17 0 -1.836817 -2.627775 0.000000 6 17 0 1.836817 2.627775 0.000000 7 35 0 -1.974541 2.751534 0.000000 8 35 0 1.974541 -2.751534 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6236206 0.2264723 0.1891899 General basis read from cards: (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 13 No pseudopotential on this center. 2 13 No pseudopotential on this center. 3 17 No pseudopotential on this center. 4 17 No pseudopotential on this center. 5 17 No pseudopotential on this center. 6 17 No pseudopotential on this center. 7 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 8 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 7 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 8 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** There are 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 823.9811705622 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.61D-03 NBF= 42 20 22 40 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 42 20 22 40 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) (AG) (BG) (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=37730512. 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) = -2352.41630080 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 -- -101.59183-101.59181-101.53720-101.53719 -56.16349 Alpha occ. eigenvalues -- -56.16347 -9.52755 -9.52749 -9.47096 -9.47095 Alpha occ. eigenvalues -- -7.28552 -7.28551 -7.28465 -7.28464 -7.28121 Alpha occ. eigenvalues -- -7.28118 -7.23058 -7.23058 -7.22592 -7.22592 Alpha occ. eigenvalues -- -7.22571 -7.22570 -4.25133 -4.25131 -2.80531 Alpha occ. eigenvalues -- -2.80531 -2.80453 -2.80450 -2.80281 -2.80280 Alpha occ. eigenvalues -- -0.91063 -0.88776 -0.83725 -0.83550 -0.78034 Alpha occ. eigenvalues -- -0.77933 -0.51118 -0.50847 -0.46390 -0.43349 Alpha occ. eigenvalues -- -0.42993 -0.41241 -0.40888 -0.40141 -0.38861 Alpha occ. eigenvalues -- -0.37179 -0.35660 -0.35270 -0.34930 -0.34820 Alpha occ. eigenvalues -- -0.32586 -0.32055 -0.32040 -0.31848 Alpha virt. eigenvalues -- -0.06386 -0.04772 -0.03204 0.01402 0.01960 Alpha virt. eigenvalues -- 0.02805 0.03037 0.05065 0.08431 0.11542 Alpha virt. eigenvalues -- 0.13243 0.14623 0.15181 0.16951 0.18327 Alpha virt. eigenvalues -- 0.19623 0.27899 0.32945 0.33015 0.33248 Alpha virt. eigenvalues -- 0.33676 0.35196 0.37254 0.37429 0.37831 Alpha virt. eigenvalues -- 0.41229 0.43392 0.44133 0.47426 0.47866 Alpha virt. eigenvalues -- 0.49377 0.52519 0.53270 0.53319 0.53579 Alpha virt. eigenvalues -- 0.54336 0.55207 0.55377 0.58846 0.61782 Alpha virt. eigenvalues -- 0.61946 0.63483 0.63954 0.64562 0.64665 Alpha virt. eigenvalues -- 0.67060 0.68887 0.74325 0.79828 0.80544 Alpha virt. eigenvalues -- 0.81848 0.84455 0.84684 0.84805 0.85501 Alpha virt. eigenvalues -- 0.85657 0.86734 0.89811 0.95091 0.95465 Alpha virt. eigenvalues -- 0.96895 0.97984 1.05149 1.06563 1.09195 Alpha virt. eigenvalues -- 1.14456 1.25519 1.25840 19.29795 19.41021 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.291126 -0.044113 0.199137 0.199137 -0.004633 0.419802 2 Al -0.044113 11.291126 0.199137 0.199137 0.419802 -0.004633 3 Cl 0.199137 0.199137 16.883799 -0.049926 -0.018546 -0.018546 4 Cl 0.199137 0.199137 -0.049926 16.883799 -0.018546 -0.018546 5 Cl -0.004633 0.419802 -0.018546 -0.018546 16.823310 -0.000003 6 Cl 0.419802 -0.004633 -0.018546 -0.018546 -0.000003 16.823310 7 Br 0.448328 -0.001673 -0.018006 -0.018006 0.000001 -0.017278 8 Br -0.001673 0.448328 -0.018006 -0.018006 -0.017278 0.000001 7 8 1 Al 0.448328 -0.001673 2 Al -0.001673 0.448328 3 Cl -0.018006 -0.018006 4 Cl -0.018006 -0.018006 5 Cl 0.000001 -0.017278 6 Cl -0.017278 0.000001 7 Br 6.756374 -0.000003 8 Br -0.000003 6.756374 Mulliken charges: 1 1 Al 0.492890 2 Al 0.492890 3 Cl -0.159044 4 Cl -0.159044 5 Cl -0.184108 6 Cl -0.184108 7 Br -0.149738 8 Br -0.149738 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.492890 2 Al 0.492890 3 Cl -0.159044 4 Cl -0.159044 5 Cl -0.184108 6 Cl -0.184108 7 Br -0.149738 8 Br -0.149738 Electronic spatial extent (au): = 2636.2328 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= -114.6760 YY= -116.8508 ZZ= -102.9062 XY= 0.5747 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1983 YY= -5.3731 ZZ= 8.5715 XY= 0.5747 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= -1363.0606 YYYY= -3093.3246 ZZZZ= -521.6145 XXXY= 130.6382 XXXZ= 0.0000 YYYX= 137.5089 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -757.3323 XXZZ= -322.4574 YYZZ= -572.1364 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 45.6937 N-N= 8.239811705622D+02 E-N=-7.231390282837D+03 KE= 2.329923607038D+03 Symmetry AG KE= 1.006872108328D+03 Symmetry BG KE= 1.577371393204D+02 Symmetry AU KE= 4.362797257745D+02 Symmetry BU KE= 7.290346336153D+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 13 -0.000002453 -0.000082579 0.000000000 2 13 0.000002453 0.000082579 0.000000000 3 17 0.000000000 0.000000000 0.000025016 4 17 0.000000000 0.000000000 -0.000025016 5 17 0.000028687 -0.000041885 0.000000000 6 17 -0.000028687 0.000041885 0.000000000 7 35 -0.000010980 -0.000003783 0.000000000 8 35 0.000010980 0.000003783 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082579 RMS 0.000029102 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000055709 RMS 0.000028679 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 0.10135 0.11443 0.11443 0.13522 Eigenvalues --- 0.13522 0.13595 0.13595 0.14726 0.14726 Eigenvalues --- 0.14878 0.15705 0.16106 0.16742 0.18100 Eigenvalues --- 0.25000 0.25723 0.25723 RFO step: Lambda=-1.35157467D-07 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00030551 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 8.34D-11 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34303 0.00001 0.00000 0.00007 0.00007 4.34311 R2 4.34303 0.00001 0.00000 0.00007 0.00007 4.34311 R3 3.95704 -0.00004 0.00000 -0.00015 -0.00015 3.95690 R4 4.29838 0.00001 0.00000 0.00005 0.00005 4.29843 R5 4.34303 0.00001 0.00000 0.00007 0.00007 4.34311 R6 4.34303 0.00001 0.00000 0.00007 0.00007 4.34311 R7 3.95704 -0.00004 0.00000 -0.00015 -0.00015 3.95690 R8 4.29838 0.00001 0.00000 0.00005 0.00005 4.29843 A1 1.57415 -0.00006 0.00000 -0.00021 -0.00021 1.57394 A2 1.91659 0.00004 0.00000 0.00023 0.00023 1.91682 A3 1.92883 0.00001 0.00000 -0.00002 -0.00002 1.92881 A4 1.91659 0.00004 0.00000 0.00023 0.00023 1.91682 A5 1.92883 0.00001 0.00000 -0.00002 -0.00002 1.92881 A6 2.12130 -0.00004 0.00000 -0.00021 -0.00021 2.12110 A7 1.57415 -0.00006 0.00000 -0.00021 -0.00021 1.57394 A8 1.91659 0.00004 0.00000 0.00023 0.00023 1.91682 A9 1.92883 0.00001 0.00000 -0.00002 -0.00002 1.92881 A10 1.91659 0.00004 0.00000 0.00023 0.00023 1.91682 A11 1.92883 0.00001 0.00000 -0.00002 -0.00002 1.92881 A12 2.12130 -0.00004 0.00000 -0.00021 -0.00021 2.12110 A13 1.56744 0.00006 0.00000 0.00021 0.00021 1.56765 A14 1.56744 0.00006 0.00000 0.00021 0.00021 1.56765 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -1.94065 -0.00002 0.00000 -0.00020 -0.00020 -1.94085 D3 1.95565 -0.00001 0.00000 -0.00011 -0.00011 1.95554 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 1.94065 0.00002 0.00000 0.00020 0.00020 1.94085 D6 -1.95565 0.00001 0.00000 0.00011 0.00011 -1.95554 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -1.94065 -0.00002 0.00000 -0.00020 -0.00020 -1.94085 D9 1.95565 -0.00001 0.00000 -0.00011 -0.00011 1.95554 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 1.94065 0.00002 0.00000 0.00020 0.00020 1.94085 D12 -1.95565 0.00001 0.00000 0.00011 0.00011 -1.95554 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.000966 0.001800 YES RMS Displacement 0.000305 0.001200 YES Predicted change in Energy=-6.757655D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.2982 -DE/DX = 0.0 ! ! R2 R(1,4) 2.2982 -DE/DX = 0.0 ! ! R3 R(1,6) 2.094 -DE/DX = 0.0 ! ! R4 R(1,7) 2.2746 -DE/DX = 0.0 ! ! R5 R(2,3) 2.2982 -DE/DX = 0.0 ! ! R6 R(2,4) 2.2982 -DE/DX = 0.0 ! ! R7 R(2,5) 2.094 -DE/DX = 0.0 ! ! R8 R(2,8) 2.2746 -DE/DX = 0.0 ! ! A1 A(3,1,4) 90.1923 -DE/DX = -0.0001 ! ! A2 A(3,1,6) 109.8124 -DE/DX = 0.0 ! ! A3 A(3,1,7) 110.5139 -DE/DX = 0.0 ! ! A4 A(4,1,6) 109.8124 -DE/DX = 0.0 ! ! A5 A(4,1,7) 110.5139 -DE/DX = 0.0 ! ! A6 A(6,1,7) 121.5417 -DE/DX = 0.0 ! ! A7 A(3,2,4) 90.1923 -DE/DX = -0.0001 ! ! A8 A(3,2,5) 109.8124 -DE/DX = 0.0 ! ! A9 A(3,2,8) 110.5139 -DE/DX = 0.0 ! ! A10 A(4,2,5) 109.8124 -DE/DX = 0.0 ! ! A11 A(4,2,8) 110.5139 -DE/DX = 0.0 ! ! A12 A(5,2,8) 121.5417 -DE/DX = 0.0 ! ! A13 A(1,3,2) 89.8077 -DE/DX = 0.0001 ! ! A14 A(1,4,2) 89.8077 -DE/DX = 0.0001 ! ! D1 D(4,1,3,2) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,3,2) -111.191 -DE/DX = 0.0 ! ! D3 D(7,1,3,2) 112.0502 -DE/DX = 0.0 ! ! D4 D(3,1,4,2) 0.0 -DE/DX = 0.0 ! ! D5 D(6,1,4,2) 111.191 -DE/DX = 0.0 ! ! D6 D(7,1,4,2) -112.0502 -DE/DX = 0.0 ! ! D7 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! ! D8 D(5,2,3,1) -111.191 -DE/DX = 0.0 ! ! D9 D(8,2,3,1) 112.0502 -DE/DX = 0.0 ! ! D10 D(3,2,4,1) 0.0 -DE/DX = 0.0 ! ! D11 D(5,2,4,1) 111.191 -DE/DX = 0.0 ! ! D12 D(8,2,4,1) -112.0502 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.503477 -0.609617 0.000000 2 13 0 1.503477 0.609617 0.000000 3 17 0 0.000000 0.000000 -1.627823 4 17 0 0.000000 0.000000 1.627823 5 17 0 1.745008 2.689618 0.000000 6 17 0 -1.745008 -2.689618 0.000000 7 35 0 -3.291845 0.795933 0.000000 8 35 0 3.291845 -0.795933 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.244735 0.000000 3 Cl 2.298235 2.298235 0.000000 4 Cl 2.298235 2.298235 3.255646 0.000000 5 Cl 4.630076 2.093977 3.595679 3.595679 0.000000 6 Cl 2.093977 4.630076 3.595679 3.595679 6.412206 7 Br 2.274606 4.798940 3.757600 3.757600 5.381072 8 Br 4.798940 2.274606 3.757600 3.757600 3.813367 6 7 8 6 Cl 0.000000 7 Br 3.813367 0.000000 8 Br 5.381072 6.773405 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2H[C2(Cl.Cl),SGH(Al2Br2Cl2)] Deg. of freedom 6 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.622367 0.000000 2 13 0 0.000000 -1.622367 0.000000 3 17 0 0.000000 0.000000 1.627823 4 17 0 0.000000 0.000000 -1.627823 5 17 0 -1.836817 -2.627775 0.000000 6 17 0 1.836817 2.627775 0.000000 7 35 0 -1.974541 2.751534 0.000000 8 35 0 1.974541 -2.751534 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6236206 0.2264723 0.1891899 1|1| IMPERIAL COLLEGE-CHWS-133|FOpt|RB3LYP|Gen|Al2Br2Cl4|AC5116|10-May -2018|0||# opt b3lyp/gen geom=connectivity gfinput integral=grid=ultra fine pseudo=read||Al2Br2Cl4 Symm Opt 6-31G/LanLDZ||0,1|Al,-1.50347696, -0.60961722,0.|Al,1.50347696,0.60961722,0.|Cl,0.,0.,-1.627823|Cl,0.,0. ,1.627823|Cl,1.7450078,2.68961802,0.|Cl,-1.7450078,-2.68961802,0.|Br,- 3.29184506,0.79593265,0.|Br,3.29184506,-0.79593265,0.||Version=EM64W-G 09RevD.01|State=1-AG|HF=-2352.4163008|RMSD=7.931e-009|RMSF=2.910e-005| Dipole=0.,0.,0.|Quadrupole=-4.0640592,-2.3086275,6.3726867,-0.2564494, 0.,0.|PG=C02H [C2(Cl1.Cl1),SGH(Al2Br2Cl2)]||@ WHEN ALL ELSE FAILS, LOOK AT THE SCHRODINGER EQUATION. -- RUSSELL T. PACK, APRIL 1978 Job cpu time: 0 days 0 hours 2 minutes 14.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 10 18:04:17 2018.