Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3912. 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 20-Oct-2014 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\hc1312\Desktop\project\Isomer_3\HC_AL2BR2CL4_ISO3_OPT3 .chk Default route: MaxDisk=10GB ----------------------------------------------------- # opt b3lyp/gen geom=connectivity gfinput pseudo=read ----------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,71=1,74=-5,82=7/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- AL2BR2CL4 ISO3 OPT3 ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 0. 1.62294 0.46256 Al 0. -1.62294 0.46256 Cl 0. 2.63096 2.29778 Cl -1.62706 0. 0.463 Cl 1.62706 0. 0.463 Cl 0. -2.63096 2.29778 Br 0. 2.75081 -1.51276 Br 0. -2.75081 -1.51276 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.0938 estimate D2E/DX2 ! ! R2 R(1,4) 2.2981 estimate D2E/DX2 ! ! R3 R(1,5) 2.2981 estimate D2E/DX2 ! ! R4 R(1,7) 2.2746 estimate D2E/DX2 ! ! R5 R(2,4) 2.2981 estimate D2E/DX2 ! ! R6 R(2,5) 2.2981 estimate D2E/DX2 ! ! R7 R(2,6) 2.0938 estimate D2E/DX2 ! ! R8 R(2,8) 2.2746 estimate D2E/DX2 ! ! A1 A(3,1,4) 109.8657 estimate D2E/DX2 ! ! A2 A(3,1,5) 109.8657 estimate D2E/DX2 ! ! A3 A(3,1,7) 121.4961 estimate D2E/DX2 ! ! A4 A(4,1,5) 90.1452 estimate D2E/DX2 ! ! A5 A(4,1,7) 110.5081 estimate D2E/DX2 ! ! A6 A(5,1,7) 110.5081 estimate D2E/DX2 ! ! A7 A(4,2,5) 90.1452 estimate D2E/DX2 ! ! A8 A(4,2,6) 109.8657 estimate D2E/DX2 ! ! A9 A(4,2,8) 110.5081 estimate D2E/DX2 ! ! A10 A(5,2,6) 109.8657 estimate D2E/DX2 ! ! A11 A(5,2,8) 110.5081 estimate D2E/DX2 ! ! A12 A(6,2,8) 121.4961 estimate D2E/DX2 ! ! A13 A(1,4,2) 89.8548 estimate D2E/DX2 ! ! A14 A(1,5,2) 89.8548 estimate D2E/DX2 ! ! D1 D(3,1,4,2) -111.2597 estimate D2E/DX2 ! ! D2 D(5,1,4,2) -0.0222 estimate D2E/DX2 ! ! D3 D(7,1,4,2) 112.0018 estimate D2E/DX2 ! ! D4 D(3,1,5,2) 111.2597 estimate D2E/DX2 ! ! D5 D(4,1,5,2) 0.0222 estimate D2E/DX2 ! ! D6 D(7,1,5,2) -112.0018 estimate D2E/DX2 ! ! D7 D(5,2,4,1) 0.0222 estimate D2E/DX2 ! ! D8 D(6,2,4,1) 111.2597 estimate D2E/DX2 ! ! D9 D(8,2,4,1) -112.0018 estimate D2E/DX2 ! ! D10 D(4,2,5,1) -0.0222 estimate D2E/DX2 ! ! D11 D(6,2,5,1) -111.2597 estimate D2E/DX2 ! ! D12 D(8,2,5,1) 112.0018 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 44 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.622940 0.462558 2 13 0 0.000000 -1.622940 0.462558 3 17 0 0.000000 2.630962 2.297783 4 17 0 -1.627059 0.000000 0.463003 5 17 0 1.627059 0.000000 0.463003 6 17 0 0.000000 -2.630962 2.297783 7 35 0 0.000000 2.750810 -1.512760 8 35 0 0.000000 -2.750810 -1.512760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245880 0.000000 3 Cl 2.093838 4.632897 0.000000 4 Cl 2.298098 2.298098 3.596623 0.000000 5 Cl 2.298098 2.298098 3.596623 3.254118 0.000000 6 Cl 4.632897 2.093838 5.261924 3.596623 3.596623 7 Br 2.274637 4.799122 3.812427 3.757382 3.757382 8 Br 4.799122 2.274637 6.594218 3.757382 3.757382 6 7 8 6 Cl 0.000000 7 Br 6.594218 0.000000 8 Br 3.812427 5.501620 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.622940 0.462558 2 13 0 0.000000 -1.622940 0.462558 3 17 0 0.000000 2.630962 2.297783 4 17 0 -1.627059 0.000000 0.463003 5 17 0 1.627059 0.000000 0.463003 6 17 0 0.000000 -2.630962 2.297783 7 35 0 0.000000 2.750810 -1.512760 8 35 0 0.000000 -2.750810 -1.512760 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5371101 0.2519674 0.1961601 General basis read from cards: (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 13 No pseudopotential on this center. 2 13 No pseudopotential on this center. 3 17 No pseudopotential on this center. 4 17 No pseudopotential on this center. 5 17 No pseudopotential on this center. 6 17 No pseudopotential on this center. 7 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 8 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 7 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 8 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** There are 48 symmetry adapted cartesian basis functions of A1 symmetry. There are 17 symmetry adapted cartesian basis functions of A2 symmetry. There are 26 symmetry adapted cartesian basis functions of B1 symmetry. There are 39 symmetry adapted cartesian basis functions of B2 symmetry. There are 45 symmetry adapted basis functions of A1 symmetry. There are 17 symmetry adapted basis functions of A2 symmetry. There are 25 symmetry adapted basis functions of B1 symmetry. There are 37 symmetry adapted basis functions of B2 symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 825.7411344521 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.50D-03 NBF= 45 17 25 37 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 45 17 25 37 ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (A2) (A1) (B2) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (A2) (A1) (B2) (B2) (B1) (B1) (A1) (A1) (B1) (B2) (A2) (A2) (B2) (B1) (A1) Virtual (A1) (B2) (B1) (B2) (A1) (A2) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A2) (B1) (A2) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B1) (B1) (A1) (A2) (B2) (B1) (A2) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B1) (B2) (A2) (B1) (B2) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B2) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=37734152. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41626575 A.U. after 12 cycles NFock= 12 Conv=0.49D-08 -V/T= 2.0097 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (A1) (B1) (B2) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (A2) (B2) (A1) Virtual (A1) (B2) (B1) (B2) (A1) (A2) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) (A1) (B1) (A2) (B1) (A2) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.59182-101.59179-101.53729-101.53728 -56.16348 Alpha occ. eigenvalues -- -56.16346 -9.52754 -9.52749 -9.47104 -9.47102 Alpha occ. eigenvalues -- -7.28552 -7.28550 -7.28463 -7.28463 -7.28121 Alpha occ. eigenvalues -- -7.28118 -7.23066 -7.23066 -7.22600 -7.22599 Alpha occ. eigenvalues -- -7.22578 -7.22578 -4.25132 -4.25130 -2.80530 Alpha occ. eigenvalues -- -2.80530 -2.80451 -2.80448 -2.80280 -2.80280 Alpha occ. eigenvalues -- -0.91066 -0.88775 -0.83723 -0.83567 -0.78013 Alpha occ. eigenvalues -- -0.77940 -0.51124 -0.50844 -0.46393 -0.43573 Alpha occ. eigenvalues -- -0.42593 -0.41232 -0.41197 -0.40142 -0.38673 Alpha occ. eigenvalues -- -0.37253 -0.35492 -0.35258 -0.35065 -0.34944 Alpha occ. eigenvalues -- -0.32288 -0.32276 -0.31968 -0.31906 Alpha virt. eigenvalues -- -0.06380 -0.04768 -0.03208 0.01411 0.01942 Alpha virt. eigenvalues -- 0.02803 0.03044 0.05132 0.08363 0.11548 Alpha virt. eigenvalues -- 0.13395 0.14619 0.14931 0.17136 0.18194 Alpha virt. eigenvalues -- 0.19682 0.27898 0.32847 0.33011 0.33485 Alpha virt. eigenvalues -- 0.33662 0.34859 0.37535 0.37717 0.37826 Alpha virt. eigenvalues -- 0.40940 0.43194 0.43771 0.47873 0.47931 Alpha virt. eigenvalues -- 0.50550 0.51309 0.52098 0.53691 0.54150 Alpha virt. eigenvalues -- 0.54377 0.55274 0.55303 0.58690 0.61791 Alpha virt. eigenvalues -- 0.61979 0.63147 0.64126 0.65071 0.65101 Alpha virt. eigenvalues -- 0.66652 0.69240 0.73926 0.79883 0.80722 Alpha virt. eigenvalues -- 0.81575 0.84436 0.84528 0.85538 0.85675 Alpha virt. eigenvalues -- 0.85750 0.86048 0.89711 0.95229 0.95315 Alpha virt. eigenvalues -- 0.97373 0.97519 1.05781 1.06504 1.09204 Alpha virt. eigenvalues -- 1.14468 1.25506 1.25831 19.16209 19.51568 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.289960 -0.043783 0.420138 0.199071 0.199071 -0.004531 2 Al -0.043783 11.289960 -0.004531 0.199071 0.199071 0.420138 3 Cl 0.420138 -0.004531 16.823442 -0.018398 -0.018398 0.000022 4 Cl 0.199071 0.199071 -0.018398 16.884113 -0.050102 -0.018398 5 Cl 0.199071 0.199071 -0.018398 -0.050102 16.884113 -0.018398 6 Cl -0.004531 0.420138 0.000022 -0.018398 -0.018398 16.823442 7 Br 0.449265 -0.002274 -0.017297 -0.018079 -0.018079 -0.000003 8 Br -0.002274 0.449265 -0.000003 -0.018079 -0.018079 -0.017297 7 8 1 Al 0.449265 -0.002274 2 Al -0.002274 0.449265 3 Cl -0.017297 -0.000003 4 Cl -0.018079 -0.018079 5 Cl -0.018079 -0.018079 6 Cl -0.000003 -0.017297 7 Br 6.755369 0.000004 8 Br 0.000004 6.755369 Mulliken charges: 1 1 Al 0.493082 2 Al 0.493082 3 Cl -0.184975 4 Cl -0.159199 5 Cl -0.159199 6 Cl -0.184975 7 Br -0.148907 8 Br -0.148907 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.493082 2 Al 0.493082 3 Cl -0.184975 4 Cl -0.159199 5 Cl -0.159199 6 Cl -0.184975 7 Br -0.148907 8 Br -0.148907 Electronic spatial extent (au): = 2834.6058 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1877 Tot= 0.1877 Quadrupole moment (field-independent basis, Debye-Ang): XX= -102.9070 YY= -116.8631 ZZ= -114.4945 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.5145 YY= -5.4416 ZZ= -3.0729 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -115.3494 XYY= 0.0000 XXY= 0.0000 XXZ= -32.7979 XZZ= 0.0000 YZZ= 0.0000 YYZ= -38.0434 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -521.2783 YYYY= -3095.5712 ZZZZ= -1429.0720 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -572.4101 XXZZ= -330.6574 YYZZ= -767.7734 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 8.257411344521D+02 E-N=-7.234908558765D+03 KE= 2.329923338694D+03 Symmetry A1 KE= 1.052371220665D+03 Symmetry A2 KE= 1.119189029558D+02 Symmetry B1 KE= 4.820991163167D+02 Symmetry B2 KE= 6.835340987566D+02 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000000 -0.000001370 0.000025029 2 13 0.000000000 0.000001370 0.000025029 3 17 0.000000000 -0.000004607 0.000002798 4 17 -0.000004425 0.000000000 -0.000032279 5 17 0.000004425 0.000000000 -0.000032279 6 17 0.000000000 0.000004607 0.000002798 7 35 0.000000000 0.000010143 0.000004452 8 35 0.000000000 -0.000010143 0.000004452 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032279 RMS 0.000012388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022807 RMS 0.000012024 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 0.10141 0.11442 0.11442 0.13516 Eigenvalues --- 0.13516 0.13583 0.13583 0.14731 0.14731 Eigenvalues --- 0.14883 0.15711 0.16094 0.16757 0.18101 Eigenvalues --- 0.25000 0.25734 0.25734 RFO step: Lambda=-2.04329869D-06 EMin= 2.30000324D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00971996 RMS(Int)= 0.00003042 Iteration 2 RMS(Cart)= 0.00003432 RMS(Int)= 0.00000667 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000667 ClnCor: largest displacement from symmetrization is 1.26D-12 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95678 0.00000 0.00000 0.00000 0.00000 3.95678 R2 4.34278 0.00000 0.00000 0.00002 0.00002 4.34280 R3 4.34278 0.00000 0.00000 0.00002 0.00002 4.34280 R4 4.29844 0.00000 0.00000 0.00001 0.00001 4.29845 R5 4.34278 0.00000 0.00000 0.00002 0.00002 4.34280 R6 4.34278 0.00000 0.00000 0.00002 0.00002 4.34280 R7 3.95678 0.00000 0.00000 0.00000 0.00000 3.95678 R8 4.29844 0.00000 0.00000 0.00001 0.00001 4.29845 A1 1.91752 0.00000 0.00000 0.00000 0.00001 1.91752 A2 1.91752 0.00000 0.00000 0.00000 0.00001 1.91752 A3 2.12051 -0.00001 0.00000 -0.00004 -0.00004 2.12047 A4 1.57333 0.00000 0.00000 0.00001 -0.00001 1.57332 A5 1.92873 0.00000 0.00000 0.00002 0.00002 1.92875 A6 1.92873 0.00000 0.00000 0.00002 0.00002 1.92875 A7 1.57333 0.00000 0.00000 0.00001 -0.00001 1.57332 A8 1.91752 0.00000 0.00000 0.00000 0.00001 1.91752 A9 1.92873 0.00000 0.00000 0.00002 0.00002 1.92875 A10 1.91752 0.00000 0.00000 0.00000 0.00001 1.91752 A11 1.92873 0.00000 0.00000 0.00002 0.00002 1.92875 A12 2.12051 -0.00001 0.00000 -0.00004 -0.00004 2.12047 A13 1.56826 0.00000 0.00000 0.00000 -0.00002 1.56824 A14 1.56826 0.00000 0.00000 0.00000 -0.00002 1.56824 D1 -1.94185 0.00002 0.00000 0.00858 0.00858 -1.93326 D2 -0.00039 0.00002 0.00000 0.00859 0.00859 0.00820 D3 1.95480 0.00002 0.00000 0.00861 0.00861 1.96341 D4 1.94185 -0.00002 0.00000 -0.00858 -0.00858 1.93326 D5 0.00039 -0.00002 0.00000 -0.00859 -0.00859 -0.00820 D6 -1.95480 -0.00002 0.00000 -0.00861 -0.00861 -1.96341 D7 0.00039 -0.00002 0.00000 -0.00859 -0.00859 -0.00820 D8 1.94185 -0.00002 0.00000 -0.00858 -0.00858 1.93326 D9 -1.95480 -0.00002 0.00000 -0.00861 -0.00861 -1.96341 D10 -0.00039 0.00002 0.00000 0.00859 0.00859 0.00820 D11 -1.94185 0.00002 0.00000 0.00858 0.00858 -1.93326 D12 1.95480 0.00002 0.00000 0.00861 0.00861 1.96341 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.022753 0.001800 NO RMS Displacement 0.009720 0.001200 NO Predicted change in Energy=-1.021415D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.622929 0.461772 2 13 0 0.000000 -1.622929 0.461772 3 17 0 0.000000 2.619787 2.303085 4 17 0 -1.627058 0.000000 0.452350 5 17 0 1.627058 0.000000 0.452350 6 17 0 0.000000 -2.619787 2.303085 7 35 0 0.000000 2.762850 -1.506623 8 35 0 0.000000 -2.762850 -1.506623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245858 0.000000 3 Cl 2.093839 4.625048 0.000000 4 Cl 2.298109 2.298109 3.596641 0.000000 5 Cl 2.298109 2.298109 3.596641 3.254117 0.000000 6 Cl 4.625048 2.093839 5.239574 3.596641 3.596641 7 Br 2.274642 4.807248 3.812393 3.757424 3.757424 8 Br 4.807248 2.274642 6.594441 3.757424 3.757424 6 7 8 6 Cl 0.000000 7 Br 6.594441 0.000000 8 Br 3.812393 5.525700 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.622929 0.460386 2 13 0 0.000000 -1.622929 0.460386 3 17 0 0.000000 2.619787 2.301699 4 17 0 -1.627058 0.000000 0.450964 5 17 0 1.627058 0.000000 0.450964 6 17 0 0.000000 -2.619787 2.301699 7 35 0 0.000000 2.762850 -1.508008 8 35 0 0.000000 -2.762850 -1.508008 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5381831 0.2511694 0.1958184 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 48 symmetry adapted cartesian basis functions of A1 symmetry. There are 17 symmetry adapted cartesian basis functions of A2 symmetry. There are 26 symmetry adapted cartesian basis functions of B1 symmetry. There are 39 symmetry adapted cartesian basis functions of B2 symmetry. There are 45 symmetry adapted basis functions of A1 symmetry. There are 17 symmetry adapted basis functions of A2 symmetry. There are 25 symmetry adapted basis functions of B1 symmetry. There are 37 symmetry adapted basis functions of B2 symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 825.8935169870 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.49D-03 NBF= 45 17 25 37 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 45 17 25 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hc1312\Desktop\project\Isomer_3\HC_AL2BR2CL4_ISO3_OPT3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (A1) (B1) (B2) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (A2) (B2) (A1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=37734152. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41626680 A.U. after 8 cycles NFock= 8 Conv=0.99D-08 -V/T= 2.0097 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000000 -0.000004963 -0.000018234 2 13 0.000000000 0.000004963 -0.000018234 3 17 0.000000000 -0.000002591 0.000003803 4 17 -0.000001924 0.000000000 0.000011797 5 17 0.000001924 0.000000000 0.000011797 6 17 0.000000000 0.000002591 0.000003803 7 35 0.000000000 0.000005215 0.000002634 8 35 0.000000000 -0.000005215 0.000002634 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018234 RMS 0.000006803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010082 RMS 0.000006106 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= -1.05D-06 DEPred=-1.02D-06 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 2.98D-02 DXNew= 5.0454D-01 8.9309D-02 Trust test= 1.03D+00 RLast= 2.98D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00223 0.10140 0.11442 0.11442 0.13515 Eigenvalues --- 0.13516 0.13583 0.13583 0.14731 0.14731 Eigenvalues --- 0.14884 0.15711 0.16083 0.16806 0.18101 Eigenvalues --- 0.25003 0.25734 0.25734 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-3.16134346D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.03188 -0.03188 Iteration 1 RMS(Cart)= 0.00040257 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000022 ClnCor: largest displacement from symmetrization is 4.35D-12 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95678 0.00000 0.00000 0.00001 0.00001 3.95679 R2 4.34280 0.00000 0.00000 0.00000 0.00000 4.34280 R3 4.34280 0.00000 0.00000 0.00000 0.00000 4.34280 R4 4.29845 0.00000 0.00000 0.00000 0.00000 4.29845 R5 4.34280 0.00000 0.00000 0.00000 0.00000 4.34280 R6 4.34280 0.00000 0.00000 0.00000 0.00000 4.34280 R7 3.95678 0.00000 0.00000 0.00001 0.00001 3.95679 R8 4.29845 0.00000 0.00000 0.00000 0.00000 4.29845 A1 1.91752 -0.00001 0.00000 -0.00006 -0.00006 1.91746 A2 1.91752 -0.00001 0.00000 -0.00006 -0.00006 1.91746 A3 2.12047 0.00000 0.00000 -0.00001 -0.00002 2.12045 A4 1.57332 0.00000 0.00000 0.00001 0.00001 1.57333 A5 1.92875 0.00001 0.00000 0.00006 0.00006 1.92882 A6 1.92875 0.00001 0.00000 0.00006 0.00006 1.92882 A7 1.57332 0.00000 0.00000 0.00001 0.00001 1.57333 A8 1.91752 -0.00001 0.00000 -0.00006 -0.00006 1.91746 A9 1.92875 0.00001 0.00000 0.00006 0.00006 1.92882 A10 1.91752 -0.00001 0.00000 -0.00006 -0.00006 1.91746 A11 1.92875 0.00001 0.00000 0.00006 0.00006 1.92882 A12 2.12047 0.00000 0.00000 -0.00001 -0.00002 2.12045 A13 1.56824 0.00000 0.00000 -0.00001 -0.00002 1.56822 A14 1.56824 0.00000 0.00000 -0.00001 -0.00002 1.56822 D1 -1.93326 0.00000 0.00027 0.00004 0.00032 -1.93295 D2 0.00820 -0.00001 0.00027 -0.00002 0.00025 0.00845 D3 1.96341 0.00001 0.00027 0.00006 0.00034 1.96375 D4 1.93326 0.00000 -0.00027 -0.00004 -0.00032 1.93295 D5 -0.00820 0.00001 -0.00027 0.00002 -0.00025 -0.00845 D6 -1.96341 -0.00001 -0.00027 -0.00006 -0.00034 -1.96375 D7 -0.00820 0.00001 -0.00027 0.00002 -0.00025 -0.00845 D8 1.93326 0.00000 -0.00027 -0.00004 -0.00032 1.93295 D9 -1.96341 -0.00001 -0.00027 -0.00006 -0.00034 -1.96375 D10 0.00820 -0.00001 0.00027 -0.00002 0.00025 0.00845 D11 -1.93326 0.00000 0.00027 0.00004 0.00032 -1.93295 D12 1.96341 0.00001 0.00027 0.00006 0.00034 1.96375 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001017 0.001800 YES RMS Displacement 0.000403 0.001200 YES Predicted change in Energy=-4.965337D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.0938 -DE/DX = 0.0 ! ! R2 R(1,4) 2.2981 -DE/DX = 0.0 ! ! R3 R(1,5) 2.2981 -DE/DX = 0.0 ! ! R4 R(1,7) 2.2746 -DE/DX = 0.0 ! ! R5 R(2,4) 2.2981 -DE/DX = 0.0 ! ! R6 R(2,5) 2.2981 -DE/DX = 0.0 ! ! R7 R(2,6) 2.0938 -DE/DX = 0.0 ! ! R8 R(2,8) 2.2746 -DE/DX = 0.0 ! ! A1 A(3,1,4) 109.866 -DE/DX = 0.0 ! ! A2 A(3,1,5) 109.866 -DE/DX = 0.0 ! ! A3 A(3,1,7) 121.4939 -DE/DX = 0.0 ! ! A4 A(4,1,5) 90.1446 -DE/DX = 0.0 ! ! A5 A(4,1,7) 110.5094 -DE/DX = 0.0 ! ! A6 A(5,1,7) 110.5094 -DE/DX = 0.0 ! ! A7 A(4,2,5) 90.1446 -DE/DX = 0.0 ! ! A8 A(4,2,6) 109.866 -DE/DX = 0.0 ! ! A9 A(4,2,8) 110.5094 -DE/DX = 0.0 ! ! A10 A(5,2,6) 109.866 -DE/DX = 0.0 ! ! A11 A(5,2,8) 110.5094 -DE/DX = 0.0 ! ! A12 A(6,2,8) 121.4939 -DE/DX = 0.0 ! ! A13 A(1,4,2) 89.8534 -DE/DX = 0.0 ! ! A14 A(1,5,2) 89.8534 -DE/DX = 0.0 ! ! D1 D(3,1,4,2) -110.7679 -DE/DX = 0.0 ! ! D2 D(5,1,4,2) 0.4698 -DE/DX = 0.0 ! ! D3 D(7,1,4,2) 112.4951 -DE/DX = 0.0 ! ! D4 D(3,1,5,2) 110.7679 -DE/DX = 0.0 ! ! D5 D(4,1,5,2) -0.4698 -DE/DX = 0.0 ! ! D6 D(7,1,5,2) -112.4951 -DE/DX = 0.0 ! ! D7 D(5,2,4,1) -0.4698 -DE/DX = 0.0 ! ! D8 D(6,2,4,1) 110.7679 -DE/DX = 0.0 ! ! D9 D(8,2,4,1) -112.4951 -DE/DX = 0.0 ! ! D10 D(4,2,5,1) 0.4698 -DE/DX = 0.0 ! ! D11 D(6,2,5,1) -110.7679 -DE/DX = 0.0 ! ! D12 D(8,2,5,1) 112.4951 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.622929 0.461772 2 13 0 0.000000 -1.622929 0.461772 3 17 0 0.000000 2.619787 2.303085 4 17 0 -1.627058 0.000000 0.452350 5 17 0 1.627058 0.000000 0.452350 6 17 0 0.000000 -2.619787 2.303085 7 35 0 0.000000 2.762850 -1.506623 8 35 0 0.000000 -2.762850 -1.506623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245858 0.000000 3 Cl 2.093839 4.625048 0.000000 4 Cl 2.298109 2.298109 3.596641 0.000000 5 Cl 2.298109 2.298109 3.596641 3.254117 0.000000 6 Cl 4.625048 2.093839 5.239574 3.596641 3.596641 7 Br 2.274642 4.807248 3.812393 3.757424 3.757424 8 Br 4.807248 2.274642 6.594441 3.757424 3.757424 6 7 8 6 Cl 0.000000 7 Br 6.594441 0.000000 8 Br 3.812393 5.525700 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.622929 0.460386 2 13 0 0.000000 -1.622929 0.460386 3 17 0 0.000000 2.619787 2.301699 4 17 0 -1.627058 0.000000 0.450964 5 17 0 1.627058 0.000000 0.450964 6 17 0 0.000000 -2.619787 2.301699 7 35 0 0.000000 2.762850 -1.508008 8 35 0 0.000000 -2.762850 -1.508008 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5381831 0.2511694 0.1958184 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (A1) (B1) (B2) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (A2) (B2) (A1) Virtual (A1) (B2) (B1) (B2) (A1) (A2) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) (A1) (B1) (A2) (B1) (A2) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.59182-101.59180-101.53727-101.53727 -56.16348 Alpha occ. eigenvalues -- -56.16347 -9.52754 -9.52749 -9.47103 -9.47100 Alpha occ. eigenvalues -- -7.28552 -7.28550 -7.28463 -7.28463 -7.28121 Alpha occ. eigenvalues -- -7.28118 -7.23064 -7.23064 -7.22598 -7.22598 Alpha occ. eigenvalues -- -7.22577 -7.22576 -4.25132 -4.25130 -2.80531 Alpha occ. eigenvalues -- -2.80531 -2.80452 -2.80448 -2.80281 -2.80280 Alpha occ. eigenvalues -- -0.91066 -0.88775 -0.83721 -0.83566 -0.78015 Alpha occ. eigenvalues -- -0.77941 -0.51124 -0.50844 -0.46392 -0.43579 Alpha occ. eigenvalues -- -0.42583 -0.41234 -0.41202 -0.40141 -0.38668 Alpha occ. eigenvalues -- -0.37258 -0.35485 -0.35259 -0.35066 -0.34941 Alpha occ. eigenvalues -- -0.32293 -0.32276 -0.31973 -0.31903 Alpha virt. eigenvalues -- -0.06381 -0.04769 -0.03209 0.01409 0.01955 Alpha virt. eigenvalues -- 0.02803 0.03034 0.05132 0.08362 0.11548 Alpha virt. eigenvalues -- 0.13387 0.14618 0.14934 0.17135 0.18199 Alpha virt. eigenvalues -- 0.19674 0.27899 0.32836 0.33001 0.33491 Alpha virt. eigenvalues -- 0.33674 0.34871 0.37523 0.37704 0.37835 Alpha virt. eigenvalues -- 0.40934 0.43201 0.43772 0.47853 0.47932 Alpha virt. eigenvalues -- 0.50571 0.51286 0.52094 0.53704 0.54159 Alpha virt. eigenvalues -- 0.54399 0.55281 0.55282 0.58692 0.61772 Alpha virt. eigenvalues -- 0.61975 0.63112 0.64141 0.65061 0.65088 Alpha virt. eigenvalues -- 0.66704 0.69185 0.74038 0.79899 0.80705 Alpha virt. eigenvalues -- 0.81573 0.84442 0.84529 0.85541 0.85673 Alpha virt. eigenvalues -- 0.85766 0.86036 0.89707 0.95223 0.95324 Alpha virt. eigenvalues -- 0.97359 0.97543 1.05757 1.06512 1.09203 Alpha virt. eigenvalues -- 1.14468 1.25499 1.25845 19.15949 19.51540 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.289947 -0.043749 0.420058 0.199067 0.199067 -0.004526 2 Al -0.043749 11.289947 -0.004526 0.199067 0.199067 0.420058 3 Cl 0.420058 -0.004526 16.823538 -0.018400 -0.018400 0.000022 4 Cl 0.199067 0.199067 -0.018400 16.884120 -0.050098 -0.018400 5 Cl 0.199067 0.199067 -0.018400 -0.050098 16.884120 -0.018400 6 Cl -0.004526 0.420058 0.000022 -0.018400 -0.018400 16.823538 7 Br 0.449387 -0.002328 -0.017291 -0.018078 -0.018078 -0.000003 8 Br -0.002328 0.449387 -0.000003 -0.018078 -0.018078 -0.017291 7 8 1 Al 0.449387 -0.002328 2 Al -0.002328 0.449387 3 Cl -0.017291 -0.000003 4 Cl -0.018078 -0.018078 5 Cl -0.018078 -0.018078 6 Cl -0.000003 -0.017291 7 Br 6.755267 0.000005 8 Br 0.000005 6.755267 Mulliken charges: 1 1 Al 0.493077 2 Al 0.493077 3 Cl -0.184997 4 Cl -0.159200 5 Cl -0.159200 6 Cl -0.184997 7 Br -0.148880 8 Br -0.148880 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.493077 2 Al 0.493077 3 Cl -0.184997 4 Cl -0.159200 5 Cl -0.159200 6 Cl -0.184997 7 Br -0.148880 8 Br -0.148880 Electronic spatial extent (au): = 2830.7607 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1691 Tot= 0.1691 Quadrupole moment (field-independent basis, Debye-Ang): XX= -102.9073 YY= -116.8707 ZZ= -114.5088 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.5216 YY= -5.4417 ZZ= -3.0799 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -115.0518 XYY= 0.0000 XXY= 0.0000 XXZ= -32.7143 XZZ= 0.0000 YZZ= 0.0000 YYZ= -37.8061 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -521.2797 YYYY= -3098.9732 ZZZZ= -1427.4008 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -572.9768 XXZZ= -330.3730 YYZZ= -767.8554 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 8.258935169870D+02 E-N=-7.235213315550D+03 KE= 2.329923204908D+03 Symmetry A1 KE= 1.052370451916D+03 Symmetry A2 KE= 1.119186257554D+02 Symmetry B1 KE= 4.820995463664D+02 Symmetry B2 KE= 6.835345808705D+02 1|1| IMPERIAL COLLEGE-CHWS-287|FOpt|RB3LYP|Gen|Al2Br2Cl4|HC1312|20-Oct -2014|0||# opt b3lyp/gen geom=connectivity gfinput pseudo=read||AL2BR2 CL4 ISO3 OPT3||0,1|Al,0.,1.6229287668,0.4617715593|Al,0.,-1.6229287668 ,0.4617715593|Cl,0.,2.6197870687,2.303084875|Cl,-1.627058421,0.,0.4523 496197|Cl,1.627058421,0.,0.4523496197|Cl,0.,-2.6197870687,2.303084875| Br,0.,2.7628499855,-1.506622704|Br,0.,-2.7628499855,-1.506622704||Vers ion=EM64W-G09RevD.01|State=1-A1|HF=-2352.4162668|RMSD=9.860e-009|RMSF= 6.803e-006|Dipole=0.,0.,0.0665221|Quadrupole=6.3356149,-4.0457904,-2.2 898245,0.,0.,0.|PG=C02V [SGV(Al2Br2Cl2),SGV'(Cl2)]||@ THE MORE PROGRESS PHYSICAL SCIENCES MAKE, THE MORE THEY TEND TO ENTER THE DOMAIN OF MATHEMATICS, WHICH IS A KIND OF CENTRE TO WHICH THEY ALL CONVERGE. WE MAY EVEN JUDGE THE DEGREE OF PERFECTION TO WHICH A SCIENCE HAS ARRIVED BY THE FACILITY WITH WHICH IT MAY BE SUBMITTED TO CALCULATION. -- ADOLPHE QUETELET, 1796-1874 Job cpu time: 0 days 0 hours 0 minutes 19.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 20 14:49:50 2014.