Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1964. 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 24-May-2019 ****************************************** Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/gen geom=connectivity gfinput integral=grid=ultrafine pop=full pseudo=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=3,28=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=3,19=2,28=1/1; 99/9=1/99; --------------------- Al2Cl4Br2 Opt Term Br --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 1.48055 0.68438 0. Al -1.48055 -0.68438 0. Cl 1.6561 2.76973 0. Cl -1.6561 -2.76973 0. Cl 0. 0. 1.6274 Cl 0. 0. -1.6274 Br -3.40052 0.76585 0. Br 3.40052 -0.76585 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.0927 estimate D2E/DX2 ! ! R2 R(1,5) 2.3041 estimate D2E/DX2 ! ! R3 R(1,6) 2.3041 estimate D2E/DX2 ! ! R4 R(1,8) 2.4061 estimate D2E/DX2 ! ! R5 R(2,4) 2.0927 estimate D2E/DX2 ! ! R6 R(2,5) 2.3041 estimate D2E/DX2 ! ! R7 R(2,6) 2.3041 estimate D2E/DX2 ! ! R8 R(2,7) 2.4061 estimate D2E/DX2 ! ! A1 A(3,1,5) 110.4802 estimate D2E/DX2 ! ! A2 A(3,1,6) 110.4802 estimate D2E/DX2 ! ! A3 A(3,1,8) 122.2533 estimate D2E/DX2 ! ! A4 A(5,1,6) 89.8707 estimate D2E/DX2 ! ! A5 A(5,1,8) 109.4945 estimate D2E/DX2 ! ! A6 A(6,1,8) 109.4945 estimate D2E/DX2 ! ! A7 A(4,2,5) 110.4802 estimate D2E/DX2 ! ! A8 A(4,2,6) 110.4802 estimate D2E/DX2 ! ! A9 A(4,2,7) 122.2533 estimate D2E/DX2 ! ! A10 A(5,2,6) 89.8707 estimate D2E/DX2 ! ! A11 A(5,2,7) 109.4945 estimate D2E/DX2 ! ! A12 A(6,2,7) 109.4945 estimate D2E/DX2 ! ! A13 A(1,5,2) 90.1293 estimate D2E/DX2 ! ! A14 A(1,6,2) 90.1293 estimate D2E/DX2 ! ! D1 D(3,1,5,2) 111.8791 estimate D2E/DX2 ! ! D2 D(6,1,5,2) 0.0 estimate D2E/DX2 ! ! D3 D(8,1,5,2) -110.6839 estimate D2E/DX2 ! ! D4 D(3,1,6,2) -111.8791 estimate D2E/DX2 ! ! D5 D(5,1,6,2) 0.0 estimate D2E/DX2 ! ! D6 D(8,1,6,2) 110.6839 estimate D2E/DX2 ! ! D7 D(4,2,5,1) 111.8791 estimate D2E/DX2 ! ! D8 D(6,2,5,1) 0.0 estimate D2E/DX2 ! ! D9 D(7,2,5,1) -110.6839 estimate D2E/DX2 ! ! D10 D(4,2,6,1) -111.8791 estimate D2E/DX2 ! ! D11 D(5,2,6,1) 0.0 estimate D2E/DX2 ! ! D12 D(7,2,6,1) 110.6839 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 1.480550 0.684378 0.000000 2 13 0 -1.480550 -0.684378 0.000000 3 17 0 1.656102 2.769728 0.000000 4 17 0 -1.656102 -2.769728 0.000000 5 17 0 0.000000 0.000000 1.627396 6 17 0 0.000000 0.000000 -1.627396 7 35 0 -3.400517 0.765854 0.000000 8 35 0 3.400517 -0.765854 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.262147 0.000000 3 Cl 2.092726 4.665772 0.000000 4 Cl 4.665772 2.092726 6.454167 0.000000 5 Cl 2.304087 2.304087 3.614206 3.614206 0.000000 6 Cl 2.304087 2.304087 3.614206 3.614206 3.254792 7 Br 4.881747 2.406127 5.439201 3.942503 3.846878 8 Br 2.406127 4.881747 3.942503 5.439201 3.846878 6 7 8 6 Cl 0.000000 7 Br 3.846878 0.000000 8 Br 3.846878 6.971384 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 1.631074 0.000000 2 13 0 0.000000 -1.631074 0.000000 3 17 0 -1.819244 2.665411 0.000000 4 17 0 1.819244 -2.665411 0.000000 5 17 0 0.000000 0.000000 1.627396 6 17 0 0.000000 0.000000 -1.627396 7 35 0 -2.121992 -2.765357 0.000000 8 35 0 2.121992 2.765357 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6025447 0.2177109 0.1811639 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 816.3312599312 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 701 LenP2D= 4200. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.05D-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) (AG) (AU) (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) (BG) (BU) (AG) (AG) (BU) (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BG) (AU) (AG) (BU) (AU) (BG) (AG) (BU) (BG) (AU) (BU) (AG) (AG) (BG) (BU) (AU) (BG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (AU) (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) = -2352.40911777 A.U. after 11 cycles NFock= 11 Conv=0.95D-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) (BG) (BU) (AU) (AG) (BG) (BU) Virtual (AG) (BU) (AU) (BU) (AG) (BG) (BU) (AG) (AG) (BG) (BU) (AU) (BU) (AG) (AG) (BU) (AG) (BG) (BU) (AG) (AU) (AG) (BG) (AU) (BU) (AG) (BU) (BG) (AU) (BU) (AG) (BU) (AG) (BG) (AU) (BU) (BG) (AU) (BG) (AG) (AU) (BU) (AG) (BU) (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 -- -101.59716-101.59714-101.54392-101.54391 -56.17424 Alpha occ. eigenvalues -- -56.17422 -9.53268 -9.53263 -9.47759 -9.47757 Alpha occ. eigenvalues -- -7.29075 -7.29074 -7.28975 -7.28975 -7.28632 Alpha occ. eigenvalues -- -7.28629 -7.23729 -7.23729 -7.23249 -7.23249 Alpha occ. eigenvalues -- -7.23230 -7.23229 -4.25994 -4.25992 -2.81414 Alpha occ. eigenvalues -- -2.81414 -2.81321 -2.81318 -2.81135 -2.81134 Alpha occ. eigenvalues -- -0.91452 -0.89194 -0.84311 -0.84152 -0.76648 Alpha occ. eigenvalues -- -0.76574 -0.51514 -0.51184 -0.46739 -0.43625 Alpha occ. eigenvalues -- -0.43316 -0.41597 -0.41189 -0.40486 -0.38217 Alpha occ. eigenvalues -- -0.36719 -0.36170 -0.35520 -0.35383 -0.35177 Alpha occ. eigenvalues -- -0.31627 -0.31271 -0.31226 -0.31131 Alpha virt. eigenvalues -- -0.08140 -0.06516 -0.04077 0.00464 0.01151 Alpha virt. eigenvalues -- 0.01901 0.02271 0.03810 0.08413 0.11380 Alpha virt. eigenvalues -- 0.12695 0.14506 0.14856 0.16425 0.17993 Alpha virt. 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0.00000 0.00000 0.00000 0.00000 110 2S 0.00000 0.00000 0.00000 0.00000 0.00000 111 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 112 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 115 4PY 0.00000 0.00001 0.00001 0.00000 0.00002 116 4PZ 0.00001 0.00000 0.00000 0.00000 0.00001 117 8 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 118 2S 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 121 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 123 4PY 0.00000 0.00001 0.00001 0.00000 0.00002 124 4PZ 0.00001 0.00000 0.00000 0.00000 0.00001 91 92 93 94 95 91 6 Cl 1S 2.16356 92 2S -0.16761 2.40816 93 2PX 0.00000 0.00000 2.12460 94 2PY 0.00000 0.00000 0.00000 2.10156 95 2PZ 0.00000 0.00000 0.00000 0.00000 2.10849 96 3S 0.00105 -0.16655 0.00000 0.00000 0.00000 97 3PX 0.00000 0.00000 -0.11568 0.00000 0.00000 98 3PY 0.00000 0.00000 0.00000 -0.09581 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 -0.10169 100 4S 0.00284 -0.08071 0.00000 0.00000 0.00000 101 4PX 0.00000 0.00000 -0.01659 0.00000 0.00000 102 4PY 0.00000 0.00000 0.00000 -0.01270 0.00000 103 4PZ 0.00000 0.00000 0.00000 0.00000 -0.01321 104 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 105 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 106 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 107 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 108 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 109 7 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 110 2S 0.00000 0.00000 0.00000 0.00000 0.00000 111 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 112 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 4PX 0.00000 0.00000 0.00000 0.00001 0.00000 115 4PY 0.00000 0.00000 0.00001 0.00001 0.00000 116 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 8 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 118 2S 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 121 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4PX 0.00000 0.00000 0.00000 0.00001 0.00000 123 4PY 0.00000 0.00000 0.00001 0.00001 0.00000 124 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 97 98 99 100 96 3S 1.16739 97 3PX 0.00000 1.06397 98 3PY 0.00000 0.00000 0.90977 99 3PZ 0.00000 0.00000 0.00000 0.95106 100 4S 0.41775 0.00000 0.00000 0.00000 0.24578 101 4PX 0.00000 0.34121 0.00000 0.00000 0.00000 102 4PY 0.00000 0.00000 0.23850 0.00000 0.00000 103 4PZ 0.00000 0.00000 0.00000 0.26355 0.00000 104 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 105 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 106 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 107 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 108 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 109 7 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 110 2S 0.00000 -0.00003 -0.00002 0.00000 0.00005 111 3PX 0.00000 0.00000 0.00000 0.00000 0.00006 112 3PY 0.00000 0.00000 0.00000 0.00000 -0.00020 113 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00012 114 4PX -0.00013 -0.00010 -0.00041 -0.00010 0.00057 115 4PY -0.00015 -0.00044 -0.00044 -0.00025 -0.00179 116 4PZ -0.00010 -0.00011 -0.00027 -0.00002 -0.00113 117 8 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 118 2S 0.00000 -0.00003 -0.00002 0.00000 0.00005 119 3PX 0.00000 0.00000 0.00000 0.00000 0.00006 120 3PY 0.00000 0.00000 0.00000 0.00000 -0.00020 121 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00012 122 4PX -0.00013 -0.00010 -0.00041 -0.00010 0.00057 123 4PY -0.00015 -0.00044 -0.00044 -0.00025 -0.00179 124 4PZ -0.00010 -0.00011 -0.00027 -0.00002 -0.00113 101 102 103 104 105 101 4PX 0.28302 102 4PY 0.00000 0.16748 103 4PZ 0.00000 0.00000 0.19168 104 5D 0 0.00000 0.00000 0.00000 0.00159 105 5D+1 0.00000 0.00000 0.00000 0.00000 0.00106 106 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 107 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 108 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 109 7 Br 1S -0.00002 0.00001 0.00000 0.00000 0.00000 110 2S -0.00030 0.00003 0.00003 0.00000 0.00000 111 3PX -0.00005 -0.00017 -0.00003 0.00000 0.00000 112 3PY -0.00028 -0.00042 -0.00023 0.00000 0.00000 113 3PZ -0.00003 -0.00028 -0.00002 0.00000 0.00000 114 4PX -0.00025 -0.00097 -0.00008 0.00000 0.00000 115 4PY -0.00201 -0.00230 -0.00146 0.00000 0.00001 116 4PZ -0.00013 -0.00184 -0.00006 0.00001 0.00000 117 8 Br 1S -0.00002 0.00001 0.00000 0.00000 0.00000 118 2S -0.00030 0.00003 0.00003 0.00000 0.00000 119 3PX -0.00005 -0.00017 -0.00003 0.00000 0.00000 120 3PY -0.00028 -0.00042 -0.00023 0.00000 0.00000 121 3PZ -0.00003 -0.00028 -0.00002 0.00000 0.00000 122 4PX -0.00025 -0.00097 -0.00008 0.00000 0.00000 123 4PY -0.00201 -0.00230 -0.00146 0.00000 0.00001 124 4PZ -0.00013 -0.00184 -0.00006 0.00001 0.00000 106 107 108 109 110 106 5D-1 0.00292 107 5D+2 0.00000 0.00038 108 5D-2 0.00000 0.00000 0.00025 109 7 Br 1S 0.00000 0.00000 0.00000 0.16437 110 2S 0.00000 0.00000 0.00000 0.31769 1.18219 111 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 112 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 115 4PY 0.00001 0.00000 0.00002 0.00000 0.00000 116 4PZ 0.00000 0.00000 0.00001 0.00000 0.00000 117 8 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 118 2S 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 121 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 123 4PY 0.00001 0.00000 0.00002 0.00000 0.00000 124 4PZ 0.00000 0.00000 0.00001 0.00000 0.00000 111 112 113 114 115 111 3PX 0.48413 112 3PY 0.00000 0.55726 113 3PZ 0.00000 0.00000 0.57749 114 4PX 0.26700 0.00000 0.00000 0.32314 115 4PY 0.00000 0.33853 0.00000 0.00000 0.44785 116 4PZ 0.00000 0.00000 0.37298 0.00000 0.00000 117 8 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 118 2S 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 121 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 123 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 124 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 117 118 119 120 116 4PZ 0.52228 117 8 Br 1S 0.00000 0.16437 118 2S 0.00000 0.31769 1.18219 119 3PX 0.00000 0.00000 0.00000 0.48413 120 3PY 0.00000 0.00000 0.00000 0.00000 0.55726 121 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4PX 0.00000 0.00000 0.00000 0.26700 0.00000 123 4PY 0.00000 0.00000 0.00000 0.00000 0.33853 124 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 122 123 124 121 3PZ 0.57749 122 4PX 0.00000 0.32314 123 4PY 0.00000 0.00000 0.44785 124 4PZ 0.37298 0.00000 0.00000 0.52228 Gross orbital populations: 1 1 1 Al 1S 1.99969 2 2S 1.99530 3 2PX 1.98844 4 2PY 1.98733 5 2PZ 1.98722 6 3S 0.83650 7 3PX 0.50391 8 3PY 0.41022 9 3PZ 0.32011 10 4S -0.04491 11 4PX 0.01368 12 4PY 0.08460 13 4PZ 0.06807 14 5D 0 0.03811 15 5D+1 0.04153 16 5D-1 0.07526 17 5D+2 0.07590 18 5D-2 0.07798 19 2 Al 1S 1.99969 20 2S 1.99530 21 2PX 1.98844 22 2PY 1.98733 23 2PZ 1.98722 24 3S 0.83650 25 3PX 0.50391 26 3PY 0.41022 27 3PZ 0.32011 28 4S -0.04491 29 4PX 0.01368 30 4PY 0.08460 31 4PZ 0.06807 32 5D 0 0.03811 33 5D+1 0.04153 34 5D-1 0.07526 35 5D+2 0.07590 36 5D-2 0.07798 37 3 Cl 1S 1.99965 38 2S 1.99705 39 2PX 1.99031 40 2PY 1.99116 41 2PZ 1.99165 42 3S 1.41120 43 3PX 1.14739 44 3PY 1.23298 45 3PZ 1.26012 46 4S 0.52367 47 4PX 0.43206 48 4PY 0.55132 49 4PZ 0.63294 50 5D 0 0.00178 51 5D+1 0.00158 52 5D-1 0.00060 53 5D+2 0.00303 54 5D-2 0.00456 55 4 Cl 1S 1.99965 56 2S 1.99705 57 2PX 1.99031 58 2PY 1.99116 59 2PZ 1.99165 60 3S 1.41120 61 3PX 1.14739 62 3PY 1.23298 63 3PZ 1.26012 64 4S 0.52367 65 4PX 0.43206 66 4PY 0.55132 67 4PZ 0.63294 68 5D 0 0.00178 69 5D+1 0.00158 70 5D-1 0.00060 71 5D+2 0.00303 72 5D-2 0.00456 73 5 Cl 1S 1.99964 74 2S 1.99720 75 2PX 1.99195 76 2PY 1.98998 77 2PZ 1.99078 78 3S 1.41560 79 3PX 1.30749 80 3PY 1.16403 81 3PZ 1.20463 82 4S 0.52920 83 4PX 0.62322 84 4PY 0.44920 85 4PZ 0.48122 86 5D 0 0.00315 87 5D+1 0.00167 88 5D-1 0.00717 89 5D+2 0.00100 90 5D-2 0.00069 91 6 Cl 1S 1.99964 92 2S 1.99720 93 2PX 1.99195 94 2PY 1.98998 95 2PZ 1.99078 96 3S 1.41560 97 3PX 1.30749 98 3PY 1.16403 99 3PZ 1.20463 100 4S 0.52920 101 4PX 0.62322 102 4PY 0.44920 103 4PZ 0.48122 104 5D 0 0.00315 105 5D+1 0.00167 106 5D-1 0.00717 107 5D+2 0.00100 108 5D-2 0.00069 109 7 Br 1S 0.48246 110 2S 1.48881 111 3PX 0.83582 112 3PY 0.93609 113 3PZ 0.96731 114 4PX 0.70865 115 4PY 0.85439 116 4PZ 0.93671 117 8 Br 1S 0.48246 118 2S 1.48881 119 3PX 0.83582 120 3PY 0.93609 121 3PZ 0.96731 122 4PX 0.70865 123 4PY 0.85439 124 4PZ 0.93671 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.292666 -0.043367 0.416895 -0.004547 0.196233 0.196233 2 Al -0.043367 11.292666 -0.004547 0.416895 0.196233 0.196233 3 Cl 0.416895 -0.004547 16.809457 -0.000002 -0.017452 -0.017452 4 Cl -0.004547 0.416895 -0.000002 16.809457 -0.017452 -0.017452 5 Cl 0.196233 0.196233 -0.017452 -0.017452 16.881409 -0.049334 6 Cl 0.196233 0.196233 -0.017452 -0.017452 -0.049334 16.881409 7 Br -0.002795 0.407614 0.000002 -0.013867 -0.015914 -0.015914 8 Br 0.407614 -0.002795 -0.013867 0.000002 -0.015914 -0.015914 7 8 1 Al -0.002795 0.407614 2 Al 0.407614 -0.002795 3 Cl 0.000002 -0.013867 4 Cl -0.013867 0.000002 5 Cl -0.015914 -0.015914 6 Cl -0.015914 -0.015914 7 Br 6.851100 -0.000002 8 Br -0.000002 6.851100 Mulliken charges: 1 1 Al 0.541067 2 Al 0.541067 3 Cl -0.173035 4 Cl -0.173035 5 Cl -0.157808 6 Cl -0.157808 7 Br -0.210224 8 Br -0.210224 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.541067 2 Al 0.541067 3 Cl -0.173035 4 Cl -0.173035 5 Cl -0.157808 6 Cl -0.157808 7 Br -0.210224 8 Br -0.210224 Electronic spatial extent (au): = 2691.8509 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= -116.6074 YY= -118.4637 ZZ= -103.0717 XY= -3.6950 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8931 YY= -5.7494 ZZ= 9.6426 XY= -3.6950 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= -1475.9607 YYYY= -3175.4054 ZZZZ= -521.2820 XXXY= -190.0927 XXXZ= 0.0000 YYYX= -208.2048 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -797.0152 XXZZ= -341.5061 YYZZ= -583.2259 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -61.8813 N-N= 8.163312599312D+02 E-N=-7.215503888344D+03 KE= 2.329721197898D+03 Symmetry AG KE= 1.006780202620D+03 Symmetry BG KE= 1.577299237092D+02 Symmetry AU KE= 4.362861213255D+02 Symmetry BU KE= 7.289249502434D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (AG)--O -101.597164 137.057809 2 (AU)--O -101.597143 137.060824 3 (AG)--O -101.543917 137.060153 4 (BU)--O -101.543910 137.061100 5 (AG)--O -56.174241 79.222175 6 (BU)--O -56.174222 79.224566 7 (AG)--O -9.532685 21.698141 8 (AU)--O -9.532629 21.705594 9 (AG)--O -9.477588 21.704480 10 (BU)--O -9.477568 21.706966 11 (BU)--O -7.290753 20.530128 12 (BG)--O -7.290738 20.533079 13 (AU)--O -7.289752 20.537686 14 (AG)--O -7.289745 20.540279 15 (BU)--O -7.286320 20.542775 16 (BG)--O -7.286289 20.547940 17 (BU)--O -7.237295 20.535324 18 (AG)--O -7.237293 20.535515 19 (BG)--O -7.232494 20.546611 20 (AU)--O -7.232491 20.547016 21 (BU)--O -7.232299 20.544248 22 (AG)--O -7.232290 20.545763 23 (AG)--O -4.259937 10.836455 24 (BU)--O -4.259921 10.839911 25 (BG)--O -2.814141 9.815871 26 (AU)--O -2.814139 9.815759 27 (AG)--O -2.813206 9.808357 28 (BU)--O -2.813175 9.808808 29 (AG)--O -2.811350 9.808455 30 (BU)--O -2.811342 9.809790 31 (AG)--O -0.914518 2.888723 32 (AU)--O -0.891936 3.152332 33 (BU)--O -0.843109 3.042161 34 (AG)--O -0.841525 3.080396 35 (BU)--O -0.766482 0.491441 36 (AG)--O -0.765736 0.498841 37 (BU)--O -0.515144 1.879584 38 (AG)--O -0.511838 2.066980 39 (BG)--O -0.467390 2.097720 40 (BU)--O -0.436252 1.994792 41 (AG)--O -0.433165 2.107133 42 (AU)--O -0.415966 2.475351 43 (BU)--O -0.411893 2.171860 44 (BG)--O -0.404865 2.275565 45 (AG)--O -0.382169 1.235045 46 (BU)--O -0.367193 1.562035 47 (AU)--O -0.361701 2.174070 48 (AG)--O -0.355200 1.964728 49 (BG)--O -0.353831 2.319571 50 (BU)--O -0.351766 1.949680 51 (AU)--O -0.316267 0.674429 52 (AG)--O -0.312712 0.730674 53 (BG)--O -0.312259 0.728605 54 (BU)--O -0.311309 0.767306 55 (AG)--V -0.081401 1.919184 56 (BU)--V -0.065160 2.263521 57 (AU)--V -0.040774 1.315124 58 (BU)--V 0.004637 1.080022 59 (AG)--V 0.011514 1.539710 60 (BG)--V 0.019008 1.480277 61 (BU)--V 0.022709 1.351971 62 (AG)--V 0.038095 1.133387 63 (AG)--V 0.084133 1.022081 64 (BG)--V 0.113798 1.120323 65 (BU)--V 0.126950 1.130686 66 (AU)--V 0.145060 1.231260 67 (BU)--V 0.148558 1.491770 68 (AG)--V 0.164253 1.377260 69 (AG)--V 0.179925 1.464455 70 (BU)--V 0.190234 0.990597 71 (AG)--V 0.275062 1.484032 72 (BG)--V 0.323089 2.204568 73 (BU)--V 0.325810 1.791367 74 (AG)--V 0.329259 1.667396 75 (AU)--V 0.331524 1.475981 76 (AG)--V 0.356289 1.746147 77 (BG)--V 0.372249 1.368996 78 (AU)--V 0.373076 2.027319 79 (BU)--V 0.391684 1.348430 80 (AG)--V 0.428815 1.868442 81 (BU)--V 0.434915 1.746804 82 (BG)--V 0.446246 1.631862 83 (AU)--V 0.470989 2.279261 84 (BU)--V 0.474726 2.100038 85 (AG)--V 0.486752 2.447938 86 (BU)--V 0.521546 1.805980 87 (AG)--V 0.524962 1.659215 88 (BG)--V 0.527167 2.734643 89 (AU)--V 0.532581 2.363843 90 (BU)--V 0.540365 2.303429 91 (BG)--V 0.546486 2.868681 92 (AU)--V 0.550049 2.340387 93 (BG)--V 0.585972 1.647180 94 (AG)--V 0.596463 2.000920 95 (AU)--V 0.613233 2.070770 96 (BU)--V 0.613391 2.283530 97 (AG)--V 0.627883 2.030565 98 (BU)--V 0.628762 3.087183 99 (BU)--V 0.638082 1.803581 100 (AG)--V 0.662078 3.308330 101 (BU)--V 0.681342 2.758242 102 (AG)--V 0.738557 2.625598 103 (AU)--V 0.793730 2.668138 104 (BG)--V 0.800318 2.648301 105 (AU)--V 0.813319 2.690897 106 (AG)--V 0.839261 2.657868 107 (AG)--V 0.841473 2.664380 108 (BU)--V 0.842529 2.651432 109 (AU)--V 0.848934 2.641946 110 (BG)--V 0.850239 2.639089 111 (BU)--V 0.862466 2.668603 112 (AG)--V 0.889478 2.667780 113 (BG)--V 0.945176 2.669368 114 (AU)--V 0.948103 2.687576 115 (AG)--V 0.961506 2.737640 116 (BU)--V 0.971251 2.697975 117 (BU)--V 1.043158 3.071840 118 (AG)--V 1.057376 3.289116 119 (AU)--V 1.085300 2.860828 120 (BG)--V 1.136402 2.921380 121 (AG)--V 1.248777 3.169780 122 (BU)--V 1.252255 3.165800 123 (BU)--V 19.150114 4.376172 124 (AG)--V 19.254363 4.377570 Total kinetic energy from orbitals= 2.329721197898D+03 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 701 LenP2D= 4200. 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 0.017489123 -0.015676123 0.000000000 2 13 -0.017489123 0.015676123 0.000000000 3 17 0.000486400 -0.001486132 0.000000000 4 17 -0.000486400 0.001486132 0.000000000 5 17 0.000000000 0.000000000 -0.001383199 6 17 0.000000000 0.000000000 0.001383199 7 35 0.020715784 -0.016129122 0.000000000 8 35 -0.020715784 0.016129122 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.020715784 RMS 0.010186842 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026251834 RMS 0.006418989 Search for a local minimum. Step number 1 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.08587 0.08587 0.10254 0.13411 Eigenvalues --- 0.13411 0.13511 0.13511 0.14513 0.14513 Eigenvalues --- 0.14758 0.15518 0.16189 0.16851 0.18088 Eigenvalues --- 0.25000 0.25820 0.25820 RFO step: Lambda=-1.39334364D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.805 Iteration 1 RMS(Cart)= 0.04839771 RMS(Int)= 0.00284080 Iteration 2 RMS(Cart)= 0.00269860 RMS(Int)= 0.00000311 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000310 ClnCor: largest displacement from symmetrization is 1.72D-08 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95468 -0.00144 0.00000 -0.00426 -0.00426 3.95042 R2 4.35409 -0.00152 0.00000 -0.00770 -0.00770 4.34639 R3 4.35409 -0.00152 0.00000 -0.00770 -0.00770 4.34639 R4 4.54692 -0.02625 0.00000 -0.21167 -0.21167 4.33525 R5 3.95468 -0.00144 0.00000 -0.00426 -0.00426 3.95042 R6 4.35409 -0.00152 0.00000 -0.00770 -0.00770 4.34639 R7 4.35409 -0.00152 0.00000 -0.00770 -0.00770 4.34639 R8 4.54692 -0.02625 0.00000 -0.21167 -0.21167 4.33525 A1 1.92824 0.00023 0.00000 0.00160 0.00159 1.92984 A2 1.92824 0.00023 0.00000 0.00160 0.00159 1.92984 A3 2.13372 -0.00099 0.00000 -0.00489 -0.00489 2.12883 A4 1.56854 0.00104 0.00000 0.00388 0.00387 1.57241 A5 1.91104 0.00004 0.00000 0.00021 0.00021 1.91125 A6 1.91104 0.00004 0.00000 0.00021 0.00021 1.91125 A7 1.92824 0.00023 0.00000 0.00160 0.00159 1.92984 A8 1.92824 0.00023 0.00000 0.00160 0.00159 1.92984 A9 2.13372 -0.00099 0.00000 -0.00489 -0.00489 2.12883 A10 1.56854 0.00104 0.00000 0.00388 0.00387 1.57241 A11 1.91104 0.00004 0.00000 0.00021 0.00021 1.91125 A12 1.91104 0.00004 0.00000 0.00021 0.00021 1.91125 A13 1.57305 -0.00104 0.00000 -0.00388 -0.00387 1.56918 A14 1.57305 -0.00104 0.00000 -0.00388 -0.00387 1.56918 D1 1.95266 0.00070 0.00000 0.00352 0.00352 1.95618 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.93180 -0.00044 0.00000 -0.00172 -0.00172 -1.93352 D4 -1.95266 -0.00070 0.00000 -0.00352 -0.00352 -1.95618 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 1.93180 0.00044 0.00000 0.00172 0.00172 1.93352 D7 1.95266 0.00070 0.00000 0.00352 0.00352 1.95618 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -1.93180 -0.00044 0.00000 -0.00172 -0.00172 -1.93352 D10 -1.95266 -0.00070 0.00000 -0.00352 -0.00352 -1.95618 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 1.93180 0.00044 0.00000 0.00172 0.00172 1.93352 Item Value Threshold Converged? Maximum Force 0.026252 0.000450 NO RMS Force 0.006419 0.000300 NO Maximum Displacement 0.183506 0.001800 NO RMS Displacement 0.051089 0.001200 NO Predicted change in Energy=-7.328515D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.479013 0.673252 0.000000 2 13 0 -1.479013 -0.673252 0.000000 3 17 0 1.673855 2.754626 0.000000 4 17 0 -1.673855 -2.754626 0.000000 5 17 0 0.000000 0.000000 1.627669 6 17 0 0.000000 0.000000 -1.627669 7 35 0 -3.303410 0.717629 0.000000 8 35 0 3.303410 -0.717629 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.250076 0.000000 3 Cl 2.090473 4.657352 0.000000 4 Cl 4.657352 2.090473 6.446628 0.000000 5 Cl 2.300012 2.300012 3.610964 3.610964 0.000000 6 Cl 2.300012 2.300012 3.610964 3.610964 3.255338 7 Br 4.782629 2.294117 5.377966 3.835622 3.751908 8 Br 2.294117 4.782629 3.835622 5.377966 3.751908 6 7 8 6 Cl 0.000000 7 Br 3.751908 0.000000 8 Br 3.751908 6.760919 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 1.625038 0.000000 2 13 0 0.000000 -1.625038 0.000000 3 17 0 -1.813620 2.664683 0.000000 4 17 0 1.813620 -2.664683 0.000000 5 17 0 0.000000 0.000000 1.627669 6 17 0 0.000000 0.000000 -1.627669 7 35 0 -2.021744 -2.709255 0.000000 8 35 0 2.021744 2.709255 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6150316 0.2274762 0.1890810 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 822.4659320738 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4225. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.78D-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: "C:\G09W\Scratch\Gau-1964.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.000000 0.000000 -0.004252 Ang= -0.49 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) (BG) (BU) (AU) (AG) (BG) (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) 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=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) = -2352.41605259 A.U. after 10 cycles NFock= 10 Conv=0.90D-08 -V/T= 2.0097 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4225. 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 0.003186931 -0.004722320 0.000000000 2 13 -0.003186931 0.004722320 0.000000000 3 17 -0.000059420 0.000432692 0.000000000 4 17 0.000059420 -0.000432692 0.000000000 5 17 0.000000000 0.000000000 -0.000279970 6 17 0.000000000 0.000000000 0.000279970 7 35 0.003243382 -0.003198352 0.000000000 8 35 -0.003243382 0.003198352 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.004722320 RMS 0.002110982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004518642 RMS 0.001171896 Search for a local minimum. Step number 2 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -6.93D-03 DEPred=-7.33D-03 R= 9.46D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0030D-01 Trust test= 9.46D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.08587 0.09550 0.10938 0.13467 Eigenvalues --- 0.13467 0.13577 0.13577 0.14513 0.14516 Eigenvalues --- 0.14747 0.15514 0.16128 0.16790 0.18071 Eigenvalues --- 0.25006 0.25820 0.25873 RFO step: Lambda=-6.40032575D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.16092. Iteration 1 RMS(Cart)= 0.00770806 RMS(Int)= 0.00002381 Iteration 2 RMS(Cart)= 0.00004636 RMS(Int)= 0.00000776 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000776 ClnCor: largest displacement from symmetrization is 5.83D-08 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95042 0.00043 -0.00069 0.00286 0.00218 3.95260 R2 4.34639 -0.00030 -0.00124 -0.00047 -0.00171 4.34468 R3 4.34639 -0.00030 -0.00124 -0.00047 -0.00171 4.34468 R4 4.33525 -0.00452 -0.03406 -0.00135 -0.03541 4.29985 R5 3.95042 0.00043 -0.00069 0.00286 0.00218 3.95260 R6 4.34639 -0.00030 -0.00124 -0.00047 -0.00171 4.34468 R7 4.34639 -0.00030 -0.00124 -0.00047 -0.00171 4.34468 R8 4.33525 -0.00452 -0.03406 -0.00135 -0.03541 4.29985 A1 1.92984 -0.00031 0.00026 -0.00449 -0.00424 1.92560 A2 1.92984 -0.00031 0.00026 -0.00449 -0.00424 1.92560 A3 2.12883 -0.00051 -0.00079 -0.00238 -0.00316 2.12567 A4 1.57241 0.00018 0.00062 0.00038 0.00100 1.57341 A5 1.91125 0.00058 0.00003 0.00597 0.00599 1.91724 A6 1.91125 0.00058 0.00003 0.00597 0.00599 1.91724 A7 1.92984 -0.00031 0.00026 -0.00449 -0.00424 1.92560 A8 1.92984 -0.00031 0.00026 -0.00449 -0.00424 1.92560 A9 2.12883 -0.00051 -0.00079 -0.00238 -0.00316 2.12567 A10 1.57241 0.00018 0.00062 0.00038 0.00100 1.57341 A11 1.91125 0.00058 0.00003 0.00597 0.00599 1.91724 A12 1.91125 0.00058 0.00003 0.00597 0.00599 1.91724 A13 1.56918 -0.00018 -0.00062 -0.00038 -0.00100 1.56818 A14 1.56918 -0.00018 -0.00062 -0.00038 -0.00100 1.56818 D1 1.95618 -0.00031 0.00057 -0.00539 -0.00482 1.95137 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.93352 -0.00077 -0.00028 -0.00734 -0.00763 -1.94115 D4 -1.95618 0.00031 -0.00057 0.00539 0.00482 -1.95137 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 1.93352 0.00077 0.00028 0.00734 0.00763 1.94115 D7 1.95618 -0.00031 0.00057 -0.00539 -0.00482 1.95137 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -1.93352 -0.00077 -0.00028 -0.00734 -0.00763 -1.94115 D10 -1.95618 0.00031 -0.00057 0.00539 0.00482 -1.95137 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 1.93352 0.00077 0.00028 0.00734 0.00763 1.94115 Item Value Threshold Converged? Maximum Force 0.004519 0.000450 NO RMS Force 0.001172 0.000300 NO Maximum Displacement 0.018989 0.001800 NO RMS Displacement 0.007708 0.001200 NO Predicted change in Energy=-2.243279D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.481279 0.664715 0.000000 2 13 0 -1.481279 -0.664715 0.000000 3 17 0 1.674513 2.747396 0.000000 4 17 0 -1.674513 -2.747396 0.000000 5 17 0 0.000000 0.000000 1.627839 6 17 0 0.000000 0.000000 -1.627839 7 35 0 -3.296261 0.707580 0.000000 8 35 0 3.296261 -0.707580 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.247173 0.000000 3 Cl 2.091626 4.647744 0.000000 4 Cl 4.647744 2.091626 6.434961 0.000000 5 Cl 2.299107 2.299107 3.605834 3.605834 0.000000 6 Cl 2.299107 2.299107 3.605834 3.605834 3.255677 7 Br 4.777732 2.275380 5.373029 3.816664 3.743777 8 Br 2.275380 4.777732 3.816664 5.373029 3.743777 6 7 8 6 Cl 0.000000 7 Br 3.743777 0.000000 8 Br 3.743777 6.742702 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 1.623586 0.000000 2 13 0 0.000000 -1.623586 0.000000 3 17 0 -1.821021 2.652558 0.000000 4 17 0 1.821021 -2.652558 0.000000 5 17 0 0.000000 0.000000 1.627839 6 17 0 0.000000 0.000000 -1.627839 7 35 0 -1.995089 -2.717651 0.000000 8 35 0 1.995089 2.717651 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6192894 0.2281810 0.1899758 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 823.5990095870 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= 4229. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.70D-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: "C:\G09W\Scratch\Gau-1964.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000000 0.000000 -0.003143 Ang= -0.36 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) (AG) (BG) (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=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. SCF Done: E(RB3LYP) = -2352.41626141 A.U. after 8 cycles NFock= 8 Conv=0.47D-08 -V/T= 2.0097 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4229. 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 0.000016806 -0.001434843 0.000000000 2 13 -0.000016806 0.001434843 0.000000000 3 17 -0.000106653 0.000417109 0.000000000 4 17 0.000106653 -0.000417109 0.000000000 5 17 0.000000000 0.000000000 -0.000101407 6 17 0.000000000 0.000000000 0.000101407 7 35 -0.000299512 -0.000281518 0.000000000 8 35 0.000299512 0.000281518 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001434843 RMS 0.000449412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000545224 RMS 0.000306498 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 Update second derivatives using D2CorX and points 1 2 3 DE= -2.09D-04 DEPred=-2.24D-04 R= 9.31D-01 TightC=F SS= 1.41D+00 RLast= 5.56D-02 DXNew= 8.4853D-01 1.6686D-01 Trust test= 9.31D-01 RLast= 5.56D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.07564 0.08587 0.13515 0.13515 Eigenvalues --- 0.13565 0.13565 0.14471 0.14513 0.14745 Eigenvalues --- 0.15513 0.15523 0.16542 0.16769 0.18062 Eigenvalues --- 0.25043 0.25820 0.25971 RFO step: Lambda=-2.92298666D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.10536. Iteration 1 RMS(Cart)= 0.00447369 RMS(Int)= 0.00001089 Iteration 2 RMS(Cart)= 0.00001412 RMS(Int)= 0.00000521 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000521 ClnCor: largest displacement from symmetrization is 3.61D-09 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95260 0.00041 0.00023 0.00163 0.00186 3.95446 R2 4.34468 -0.00007 -0.00018 -0.00056 -0.00074 4.34394 R3 4.34468 -0.00007 -0.00018 -0.00056 -0.00074 4.34394 R4 4.29985 0.00007 -0.00373 0.00096 -0.00277 4.29707 R5 3.95260 0.00041 0.00023 0.00163 0.00186 3.95446 R6 4.34468 -0.00007 -0.00018 -0.00056 -0.00074 4.34394 R7 4.34468 -0.00007 -0.00018 -0.00056 -0.00074 4.34394 R8 4.29985 0.00007 -0.00373 0.00096 -0.00277 4.29707 A1 1.92560 -0.00026 -0.00045 -0.00310 -0.00355 1.92205 A2 1.92560 -0.00026 -0.00045 -0.00310 -0.00355 1.92205 A3 2.12567 -0.00028 -0.00033 -0.00174 -0.00207 2.12360 A4 1.57341 0.00000 0.00011 0.00021 0.00031 1.57372 A5 1.91724 0.00045 0.00063 0.00418 0.00481 1.92204 A6 1.91724 0.00045 0.00063 0.00418 0.00481 1.92204 A7 1.92560 -0.00026 -0.00045 -0.00310 -0.00355 1.92205 A8 1.92560 -0.00026 -0.00045 -0.00310 -0.00355 1.92205 A9 2.12567 -0.00028 -0.00033 -0.00174 -0.00207 2.12360 A10 1.57341 0.00000 0.00011 0.00021 0.00031 1.57372 A11 1.91724 0.00045 0.00063 0.00418 0.00481 1.92204 A12 1.91724 0.00045 0.00063 0.00418 0.00481 1.92204 A13 1.56818 0.00000 -0.00011 -0.00021 -0.00031 1.56787 A14 1.56818 0.00000 -0.00011 -0.00021 -0.00031 1.56787 D1 1.95137 -0.00032 -0.00051 -0.00373 -0.00423 1.94714 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.94115 -0.00055 -0.00080 -0.00517 -0.00598 -1.94713 D4 -1.95137 0.00032 0.00051 0.00373 0.00423 -1.94714 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 1.94115 0.00055 0.00080 0.00517 0.00598 1.94713 D7 1.95137 -0.00032 -0.00051 -0.00373 -0.00423 1.94714 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -1.94115 -0.00055 -0.00080 -0.00517 -0.00598 -1.94713 D10 -1.95137 0.00032 0.00051 0.00373 0.00423 -1.94714 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 1.94115 0.00055 0.00080 0.00517 0.00598 1.94713 Item Value Threshold Converged? Maximum Force 0.000545 0.000450 NO RMS Force 0.000306 0.000300 NO Maximum Displacement 0.011223 0.001800 NO RMS Displacement 0.004468 0.001200 NO Predicted change in Energy=-1.683330D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.483160 0.659202 0.000000 2 13 0 -1.483160 -0.659202 0.000000 3 17 0 1.672832 2.743198 0.000000 4 17 0 -1.672832 -2.743198 0.000000 5 17 0 0.000000 0.000000 1.627813 6 17 0 0.000000 0.000000 -1.627813 7 35 0 -3.302200 0.705266 0.000000 8 35 0 3.302200 -0.705266 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.246113 0.000000 3 Cl 2.092609 4.640756 0.000000 4 Cl 4.640756 2.092609 6.426041 0.000000 5 Cl 2.298714 2.298714 3.601843 3.601843 0.000000 6 Cl 2.298714 2.298714 3.601843 3.601843 3.255627 7 Br 4.785582 2.273913 5.376254 3.814019 3.748560 8 Br 2.273913 4.785582 3.814019 5.376254 3.748560 6 7 8 6 Cl 0.000000 7 Br 3.748560 0.000000 8 Br 3.748560 6.753347 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 1.623056 0.000000 2 13 0 0.000000 -1.623056 0.000000 3 17 0 -1.827335 2.642792 0.000000 4 17 0 1.827335 -2.642792 0.000000 5 17 0 0.000000 0.000000 1.627813 6 17 0 0.000000 0.000000 -1.627813 7 35 0 -1.985661 -2.731130 0.000000 8 35 0 1.985661 2.731130 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6212091 0.2275563 0.1897211 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 823.7988372273 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= 5.66D-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: "C:\G09W\Scratch\Gau-1964.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.000000 -0.001993 Ang= -0.23 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) (AG) (BG) (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=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. SCF Done: E(RB3LYP) = -2352.41628695 A.U. after 7 cycles NFock= 7 Conv=0.97D-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 13 -0.000189243 -0.000640861 0.000000000 2 13 0.000189243 0.000640861 0.000000000 3 17 -0.000068066 0.000234412 0.000000000 4 17 0.000068066 -0.000234412 0.000000000 5 17 0.000000000 0.000000000 -0.000061660 6 17 0.000000000 0.000000000 0.000061660 7 35 -0.000418926 0.000016479 0.000000000 8 35 0.000418926 -0.000016479 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000640861 RMS 0.000239038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000344671 RMS 0.000198798 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= -2.55D-05 DEPred=-1.68D-05 R= 1.52D+00 TightC=F SS= 1.41D+00 RLast= 1.98D-02 DXNew= 8.4853D-01 5.9323D-02 Trust test= 1.52D+00 RLast= 1.98D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.03750 0.08587 0.13548 0.13548 Eigenvalues --- 0.13548 0.13548 0.14406 0.14513 0.14742 Eigenvalues --- 0.15513 0.15724 0.16695 0.16757 0.18058 Eigenvalues --- 0.24923 0.25479 0.25820 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-5.74297925D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.16984 -1.16984 Iteration 1 RMS(Cart)= 0.00641477 RMS(Int)= 0.00002101 Iteration 2 RMS(Cart)= 0.00002105 RMS(Int)= 0.00001287 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001287 ClnCor: largest displacement from symmetrization is 6.69D-09 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95446 0.00023 0.00217 0.00017 0.00234 3.95680 R2 4.34394 -0.00003 -0.00087 0.00000 -0.00086 4.34308 R3 4.34394 -0.00003 -0.00087 0.00000 -0.00086 4.34308 R4 4.29707 0.00034 -0.00324 0.00387 0.00062 4.29770 R5 3.95446 0.00023 0.00217 0.00017 0.00234 3.95680 R6 4.34394 -0.00003 -0.00087 0.00000 -0.00086 4.34308 R7 4.34394 -0.00003 -0.00087 0.00000 -0.00086 4.34308 R8 4.29707 0.00034 -0.00324 0.00387 0.00062 4.29770 A1 1.92205 -0.00015 -0.00416 -0.00056 -0.00473 1.91732 A2 1.92205 -0.00015 -0.00416 -0.00056 -0.00473 1.91732 A3 2.12360 -0.00016 -0.00242 -0.00028 -0.00269 2.12091 A4 1.57372 -0.00003 0.00036 -0.00017 0.00018 1.57390 A5 1.92204 0.00027 0.00562 0.00081 0.00641 1.92845 A6 1.92204 0.00027 0.00562 0.00081 0.00641 1.92845 A7 1.92205 -0.00015 -0.00416 -0.00056 -0.00473 1.91732 A8 1.92205 -0.00015 -0.00416 -0.00056 -0.00473 1.91732 A9 2.12360 -0.00016 -0.00242 -0.00028 -0.00269 2.12091 A10 1.57372 -0.00003 0.00036 -0.00017 0.00018 1.57390 A11 1.92204 0.00027 0.00562 0.00081 0.00641 1.92845 A12 1.92204 0.00027 0.00562 0.00081 0.00641 1.92845 A13 1.56787 0.00003 -0.00036 0.00017 -0.00018 1.56769 A14 1.56787 0.00003 -0.00036 0.00017 -0.00018 1.56769 D1 1.94714 -0.00020 -0.00495 -0.00076 -0.00570 1.94144 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.94713 -0.00032 -0.00700 -0.00092 -0.00794 -1.95507 D4 -1.94714 0.00020 0.00495 0.00076 0.00570 -1.94144 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 1.94713 0.00032 0.00700 0.00092 0.00794 1.95507 D7 1.94714 -0.00020 -0.00495 -0.00076 -0.00570 1.94144 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -1.94713 -0.00032 -0.00700 -0.00092 -0.00794 -1.95507 D10 -1.94714 0.00020 0.00495 0.00076 0.00570 -1.94144 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 1.94713 0.00032 0.00700 0.00092 0.00794 1.95507 Item Value Threshold Converged? Maximum Force 0.000345 0.000450 YES RMS Force 0.000199 0.000300 YES Maximum Displacement 0.018778 0.001800 NO RMS Displacement 0.006407 0.001200 NO Predicted change in Energy=-1.342644D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.485769 0.652137 0.000000 2 13 0 -1.485769 -0.652137 0.000000 3 17 0 1.670323 2.737834 0.000000 4 17 0 -1.670323 -2.737834 0.000000 5 17 0 0.000000 0.000000 1.627634 6 17 0 0.000000 0.000000 -1.627634 7 35 0 -3.312137 0.703062 0.000000 8 35 0 3.312137 -0.703062 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245176 0.000000 3 Cl 2.093847 4.631719 0.000000 4 Cl 4.631719 2.093847 6.414270 0.000000 5 Cl 2.298257 2.298257 3.596513 3.596513 0.000000 6 Cl 2.298257 2.298257 3.596513 3.596513 3.255268 7 Br 4.798176 2.274243 5.381933 3.812521 3.756825 8 Br 2.274243 4.798176 3.812521 5.381933 3.756825 6 7 8 6 Cl 0.000000 7 Br 3.756825 0.000000 8 Br 3.756825 6.771867 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 1.622588 0.000000 2 13 0 0.000000 -1.622588 0.000000 3 17 0 -1.835654 2.629846 0.000000 4 17 0 1.835654 -2.629846 0.000000 5 17 0 0.000000 0.000000 1.627634 6 17 0 0.000000 0.000000 -1.627634 7 35 0 -1.974965 -2.750283 0.000000 8 35 0 1.974965 2.750283 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6235660 0.2265208 0.1892126 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 823.9510764165 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= 5.62D-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: "C:\G09W\Scratch\Gau-1964.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000000 0.000000 -0.002567 Ang= -0.29 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) (AG) (BG) (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=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. SCF Done: E(RB3LYP) = -2352.41630086 A.U. after 8 cycles NFock= 8 Conv=0.18D-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 13 -0.000062690 0.000061275 0.000000000 2 13 0.000062690 -0.000061275 0.000000000 3 17 0.000000965 -0.000008479 0.000000000 4 17 -0.000000965 0.000008479 0.000000000 5 17 0.000000000 0.000000000 -0.000006744 6 17 0.000000000 0.000000000 0.000006744 7 35 -0.000101853 0.000058290 0.000000000 8 35 0.000101853 -0.000058290 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000101853 RMS 0.000042402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000116163 RMS 0.000031554 Search for a local minimum. Step number 5 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.39D-05 DEPred=-1.34D-05 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 2.58D-02 DXNew= 8.4853D-01 7.7361D-02 Trust test= 1.04D+00 RLast= 2.58D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00230 0.03675 0.08587 0.13148 0.13523 Eigenvalues --- 0.13523 0.13589 0.13589 0.14513 0.14566 Eigenvalues --- 0.14735 0.15513 0.15816 0.16742 0.18055 Eigenvalues --- 0.24786 0.25561 0.25820 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-9.08195959D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.21963 -0.46381 0.24419 Iteration 1 RMS(Cart)= 0.00042235 RMS(Int)= 0.00000225 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000225 ClnCor: largest displacement from symmetrization is 1.02D-09 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95680 -0.00001 0.00006 -0.00006 0.00000 3.95680 R2 4.34308 0.00001 -0.00001 0.00005 0.00004 4.34312 R3 4.34308 0.00001 -0.00001 0.00005 0.00004 4.34312 R4 4.29770 0.00012 0.00081 -0.00001 0.00080 4.29850 R5 3.95680 -0.00001 0.00006 -0.00006 0.00000 3.95680 R6 4.34308 0.00001 -0.00001 0.00005 0.00004 4.34312 R7 4.34308 0.00001 -0.00001 0.00005 0.00004 4.34312 R8 4.29770 0.00012 0.00081 -0.00001 0.00080 4.29850 A1 1.91732 0.00000 -0.00017 0.00004 -0.00013 1.91719 A2 1.91732 0.00000 -0.00017 0.00004 -0.00013 1.91719 A3 2.12091 -0.00002 -0.00008 -0.00007 -0.00015 2.12076 A4 1.57390 -0.00003 -0.00004 -0.00008 -0.00012 1.57379 A5 1.92845 0.00002 0.00023 0.00004 0.00028 1.92873 A6 1.92845 0.00002 0.00023 0.00004 0.00028 1.92873 A7 1.91732 0.00000 -0.00017 0.00004 -0.00013 1.91719 A8 1.91732 0.00000 -0.00017 0.00004 -0.00013 1.91719 A9 2.12091 -0.00002 -0.00008 -0.00007 -0.00015 2.12076 A10 1.57390 -0.00003 -0.00004 -0.00008 -0.00012 1.57379 A11 1.92845 0.00002 0.00023 0.00004 0.00028 1.92873 A12 1.92845 0.00002 0.00023 0.00004 0.00028 1.92873 A13 1.56769 0.00003 0.00004 0.00008 0.00012 1.56781 A14 1.56769 0.00003 0.00004 0.00008 0.00012 1.56781 D1 1.94144 -0.00001 -0.00022 0.00001 -0.00021 1.94123 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.95507 -0.00001 -0.00028 -0.00001 -0.00029 -1.95537 D4 -1.94144 0.00001 0.00022 -0.00001 0.00021 -1.94123 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 1.95507 0.00001 0.00028 0.00001 0.00029 1.95537 D7 1.94144 -0.00001 -0.00022 0.00001 -0.00021 1.94123 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -1.95507 -0.00001 -0.00028 -0.00001 -0.00029 -1.95537 D10 -1.94144 0.00001 0.00022 -0.00001 0.00021 -1.94123 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 1.95507 0.00001 0.00028 0.00001 0.00029 1.95537 Item Value Threshold Converged? Maximum Force 0.000116 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.001637 0.001800 YES RMS Displacement 0.000422 0.001200 YES Predicted change in Energy=-1.266038D-07 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(1,5) 2.2983 -DE/DX = 0.0 ! ! R3 R(1,6) 2.2983 -DE/DX = 0.0 ! ! R4 R(1,8) 2.2742 -DE/DX = 0.0001 ! ! R5 R(2,4) 2.0938 -DE/DX = 0.0 ! ! R6 R(2,5) 2.2983 -DE/DX = 0.0 ! ! R7 R(2,6) 2.2983 -DE/DX = 0.0 ! ! R8 R(2,7) 2.2742 -DE/DX = 0.0001 ! ! A1 A(3,1,5) 109.8543 -DE/DX = 0.0 ! ! A2 A(3,1,6) 109.8543 -DE/DX = 0.0 ! ! A3 A(3,1,8) 121.5194 -DE/DX = 0.0 ! ! A4 A(5,1,6) 90.1779 -DE/DX = 0.0 ! ! A5 A(5,1,8) 110.4921 -DE/DX = 0.0 ! ! A6 A(6,1,8) 110.4921 -DE/DX = 0.0 ! ! A7 A(4,2,5) 109.8543 -DE/DX = 0.0 ! ! A8 A(4,2,6) 109.8543 -DE/DX = 0.0 ! ! A9 A(4,2,7) 121.5194 -DE/DX = 0.0 ! ! A10 A(5,2,6) 90.1779 -DE/DX = 0.0 ! ! A11 A(5,2,7) 110.4921 -DE/DX = 0.0 ! ! A12 A(6,2,7) 110.4921 -DE/DX = 0.0 ! ! A13 A(1,5,2) 89.8221 -DE/DX = 0.0 ! ! A14 A(1,6,2) 89.8221 -DE/DX = 0.0 ! ! D1 D(3,1,5,2) 111.2364 -DE/DX = 0.0 ! ! D2 D(6,1,5,2) 0.0 -DE/DX = 0.0 ! ! D3 D(8,1,5,2) -112.0175 -DE/DX = 0.0 ! ! D4 D(3,1,6,2) -111.2364 -DE/DX = 0.0 ! ! D5 D(5,1,6,2) 0.0 -DE/DX = 0.0 ! ! D6 D(8,1,6,2) 112.0175 -DE/DX = 0.0 ! ! D7 D(4,2,5,1) 111.2364 -DE/DX = 0.0 ! ! D8 D(6,2,5,1) 0.0 -DE/DX = 0.0 ! ! D9 D(7,2,5,1) -112.0175 -DE/DX = 0.0 ! ! D10 D(4,2,6,1) -111.2364 -DE/DX = 0.0 ! ! D11 D(5,2,6,1) 0.0 -DE/DX = 0.0 ! ! D12 D(7,2,6,1) 112.0175 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.485769 0.652137 0.000000 2 13 0 -1.485769 -0.652137 0.000000 3 17 0 1.670323 2.737834 0.000000 4 17 0 -1.670323 -2.737834 0.000000 5 17 0 0.000000 0.000000 1.627634 6 17 0 0.000000 0.000000 -1.627634 7 35 0 -3.312137 0.703062 0.000000 8 35 0 3.312137 -0.703062 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245176 0.000000 3 Cl 2.093847 4.631719 0.000000 4 Cl 4.631719 2.093847 6.414270 0.000000 5 Cl 2.298257 2.298257 3.596513 3.596513 0.000000 6 Cl 2.298257 2.298257 3.596513 3.596513 3.255268 7 Br 4.798176 2.274243 5.381933 3.812521 3.756825 8 Br 2.274243 4.798176 3.812521 5.381933 3.756825 6 7 8 6 Cl 0.000000 7 Br 3.756825 0.000000 8 Br 3.756825 6.771867 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 1.622588 0.000000 2 13 0 0.000000 -1.622588 0.000000 3 17 0 -1.835654 2.629846 0.000000 4 17 0 1.835654 -2.629846 0.000000 5 17 0 0.000000 0.000000 1.627634 6 17 0 0.000000 0.000000 -1.627634 7 35 0 -1.974965 -2.750283 0.000000 8 35 0 1.974965 2.750283 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6235660 0.2265208 0.1892126 ********************************************************************** 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 -- -101.59181-101.59179-101.53722-101.53721 -56.16346 Alpha occ. eigenvalues -- -56.16344 -9.52753 -9.52748 -9.47099 -9.47097 Alpha occ. eigenvalues -- -7.28551 -7.28549 -7.28463 -7.28462 -7.28120 Alpha occ. eigenvalues -- -7.28117 -7.23060 -7.23060 -7.22594 -7.22594 Alpha occ. eigenvalues -- -7.22573 -7.22572 -4.25130 -4.25128 -2.80529 Alpha occ. eigenvalues -- -2.80529 -2.80450 -2.80447 -2.80279 -2.80278 Alpha occ. eigenvalues -- -0.91062 -0.88774 -0.83728 -0.83554 -0.78035 Alpha occ. eigenvalues -- -0.77934 -0.51118 -0.50844 -0.46389 -0.43348 Alpha occ. eigenvalues -- -0.42997 -0.41237 -0.40891 -0.40139 -0.38861 Alpha occ. eigenvalues -- -0.37179 -0.35663 -0.35272 -0.34932 -0.34824 Alpha occ. eigenvalues -- -0.32586 -0.32054 -0.32039 -0.31847 Alpha virt. eigenvalues -- -0.06381 -0.04766 -0.03203 0.01408 0.01969 Alpha virt. eigenvalues -- 0.02807 0.03037 0.05062 0.08432 0.11544 Alpha virt. eigenvalues -- 0.13245 0.14621 0.15182 0.16955 0.18328 Alpha virt. eigenvalues -- 0.19623 0.27903 0.32942 0.33019 0.33248 Alpha virt. eigenvalues -- 0.33679 0.35193 0.37254 0.37427 0.37833 Alpha virt. eigenvalues -- 0.41231 0.43382 0.44136 0.47424 0.47871 Alpha virt. eigenvalues -- 0.49371 0.52526 0.53265 0.53314 0.53583 Alpha virt. eigenvalues -- 0.54346 0.55210 0.55379 0.58850 0.61792 Alpha virt. eigenvalues -- 0.61944 0.63474 0.63964 0.64580 0.64677 Alpha virt. eigenvalues -- 0.67044 0.68871 0.74313 0.79834 0.80544 Alpha virt. eigenvalues -- 0.81850 0.84460 0.84683 0.84806 0.85499 Alpha virt. eigenvalues -- 0.85653 0.86737 0.89812 0.95095 0.95465 Alpha virt. eigenvalues -- 0.96892 0.97990 1.05150 1.06563 1.09196 Alpha virt. eigenvalues -- 1.14457 1.25519 1.25842 19.29905 19.41077 Molecular Orbital Coefficients: 1 2 3 4 5 (AG)--O (AU)--O (AG)--O (BU)--O (AG)--O Eigenvalues -- -101.59181-101.59179-101.53722-101.53721 -56.16346 1 1 Al 1S -0.00001 0.00000 0.00000 0.00000 0.70513 2 2S 0.00005 0.00000 0.00000 0.00003 0.00777 3 2PX 0.00000 0.00000 0.00001 0.00001 -0.00003 4 2PY -0.00003 0.00000 0.00000 -0.00002 -0.00007 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00033 0.00000 -0.00008 0.00010 -0.00317 7 3PX 0.00006 0.00000 0.00017 0.00024 0.00025 8 3PY 0.00057 0.00000 -0.00015 -0.00006 0.00050 9 3PZ 0.00000 -0.00031 0.00000 0.00000 0.00000 10 4S -0.00159 0.00000 -0.00135 -0.00229 -0.00023 11 4PX 0.00020 0.00000 0.00123 0.00075 0.00031 12 4PY 0.00083 0.00000 -0.00016 0.00039 0.00037 13 4PZ 0.00000 -0.00061 0.00000 0.00000 0.00000 14 5D 0 -0.00002 0.00000 0.00001 0.00000 0.00011 15 5D+1 0.00000 0.00001 0.00000 0.00000 0.00000 16 5D-1 0.00000 0.00016 0.00000 0.00000 0.00000 17 5D+2 0.00013 0.00000 0.00000 0.00002 0.00009 18 5D-2 0.00002 0.00000 0.00001 0.00002 0.00011 19 2 Al 1S -0.00001 0.00000 0.00000 0.00000 0.70513 20 2S 0.00005 0.00000 0.00000 -0.00003 0.00777 21 2PX 0.00000 0.00000 -0.00001 0.00001 0.00003 22 2PY 0.00003 0.00000 0.00000 -0.00002 0.00007 23 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 3S -0.00033 0.00000 -0.00008 -0.00010 -0.00317 25 3PX -0.00006 0.00000 -0.00017 0.00024 -0.00025 26 3PY -0.00057 0.00000 0.00015 -0.00006 -0.00050 27 3PZ 0.00000 -0.00031 0.00000 0.00000 0.00000 28 4S -0.00159 0.00000 -0.00135 0.00229 -0.00023 29 4PX -0.00020 0.00000 -0.00123 0.00075 -0.00031 30 4PY -0.00083 0.00000 0.00016 0.00039 -0.00037 31 4PZ 0.00000 -0.00061 0.00000 0.00000 0.00000 32 5D 0 -0.00002 0.00000 0.00001 0.00000 0.00011 33 5D+1 0.00000 -0.00001 0.00000 0.00000 0.00000 34 5D-1 0.00000 -0.00016 0.00000 0.00000 0.00000 35 5D+2 0.00013 0.00000 0.00000 -0.00002 0.00009 36 5D-2 0.00002 0.00000 0.00001 -0.00002 0.00011 37 3 Cl 1S 0.00012 0.00000 0.70461 0.70461 0.00000 38 2S -0.00001 0.00000 0.00898 0.00898 -0.00005 39 2PX -0.00001 0.00000 0.00004 0.00004 -0.00003 40 2PY -0.00001 0.00000 -0.00003 -0.00003 0.00001 41 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 3S -0.00018 0.00000 -0.00372 -0.00363 -0.00027 43 3PX 0.00003 0.00000 -0.00015 -0.00013 0.00011 44 3PY 0.00005 0.00000 0.00011 0.00013 -0.00004 45 3PZ 0.00000 -0.00003 0.00000 0.00000 0.00000 46 4S 0.00052 0.00000 0.00346 0.00322 0.00098 47 4PX 0.00000 0.00000 0.00062 0.00055 0.00045 48 4PY -0.00032 0.00000 -0.00045 -0.00051 -0.00040 49 4PZ 0.00000 0.00016 0.00000 0.00000 0.00000 50 5D 0 0.00000 0.00000 -0.00002 -0.00002 -0.00010 51 5D+1 0.00000 0.00002 0.00000 0.00000 0.00000 52 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 53 5D+2 -0.00003 0.00000 0.00002 0.00001 0.00007 54 5D-2 -0.00002 0.00000 -0.00004 -0.00004 -0.00015 55 4 Cl 1S 0.00012 0.00000 0.70461 -0.70461 0.00000 56 2S -0.00001 0.00000 0.00898 -0.00898 -0.00005 57 2PX 0.00001 0.00000 -0.00004 0.00004 0.00003 58 2PY 0.00001 0.00000 0.00003 -0.00003 -0.00001 59 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 3S -0.00018 0.00000 -0.00372 0.00363 -0.00027 61 3PX -0.00003 0.00000 0.00015 -0.00013 -0.00011 62 3PY -0.00005 0.00000 -0.00011 0.00013 0.00004 63 3PZ 0.00000 -0.00003 0.00000 0.00000 0.00000 64 4S 0.00052 0.00000 0.00346 -0.00322 0.00098 65 4PX 0.00000 0.00000 -0.00062 0.00055 -0.00045 66 4PY 0.00032 0.00000 0.00045 -0.00051 0.00040 67 4PZ 0.00000 0.00016 0.00000 0.00000 0.00000 68 5D 0 0.00000 0.00000 -0.00002 0.00002 -0.00010 69 5D+1 0.00000 -0.00002 0.00000 0.00000 0.00000 70 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 71 5D+2 -0.00003 0.00000 0.00002 -0.00001 0.00007 72 5D-2 -0.00002 0.00000 -0.00004 0.00004 -0.00015 73 5 Cl 1S 0.70460 0.70461 -0.00013 0.00000 -0.00002 74 2S 0.00895 0.00898 -0.00002 0.00000 -0.00008 75 2PX 0.00000 0.00000 0.00000 -0.00001 0.00000 76 2PY 0.00000 0.00000 0.00000 0.00001 0.00000 77 2PZ -0.00005 -0.00005 0.00001 0.00000 0.00000 78 3S -0.00403 -0.00363 -0.00020 0.00000 -0.00089 79 3PX 0.00000 0.00000 0.00000 0.00006 0.00000 80 3PY 0.00000 0.00000 0.00000 -0.00008 0.00000 81 3PZ 0.00020 0.00016 -0.00004 0.00000 0.00008 82 4S 0.00430 0.00296 0.00070 0.00000 0.00227 83 4PX 0.00000 0.00000 0.00000 -0.00030 0.00000 84 4PY 0.00000 0.00000 0.00000 0.00051 0.00000 85 4PZ -0.00108 -0.00054 -0.00006 0.00000 -0.00118 86 5D 0 0.00005 0.00003 0.00000 0.00000 0.00011 87 5D+1 0.00000 0.00000 0.00000 0.00003 0.00000 88 5D-1 0.00000 0.00000 0.00000 -0.00003 0.00000 89 5D+2 -0.00004 -0.00006 -0.00001 0.00000 -0.00014 90 5D-2 -0.00001 0.00000 -0.00004 0.00000 -0.00001 91 6 Cl 1S 0.70460 -0.70461 -0.00013 0.00000 -0.00002 92 2S 0.00895 -0.00898 -0.00002 0.00000 -0.00008 93 2PX 0.00000 0.00000 0.00000 -0.00001 0.00000 94 2PY 0.00000 0.00000 0.00000 0.00001 0.00000 95 2PZ 0.00005 -0.00005 -0.00001 0.00000 0.00000 96 3S -0.00403 0.00363 -0.00020 0.00000 -0.00089 97 3PX 0.00000 0.00000 0.00000 0.00006 0.00000 98 3PY 0.00000 0.00000 0.00000 -0.00008 0.00000 99 3PZ -0.00020 0.00016 0.00004 0.00000 -0.00008 100 4S 0.00430 -0.00296 0.00070 0.00000 0.00227 101 4PX 0.00000 0.00000 0.00000 -0.00030 0.00000 102 4PY 0.00000 0.00000 0.00000 0.00051 0.00000 103 4PZ 0.00108 -0.00054 0.00006 0.00000 0.00118 104 5D 0 0.00005 -0.00003 0.00000 0.00000 0.00011 105 5D+1 0.00000 0.00000 0.00000 -0.00003 0.00000 106 5D-1 0.00000 0.00000 0.00000 0.00003 0.00000 107 5D+2 -0.00004 0.00006 -0.00001 0.00000 -0.00014 108 5D-2 -0.00001 0.00000 -0.00004 0.00000 -0.00001 109 7 Br 1S -0.00002 0.00000 0.00001 0.00001 -0.00002 110 2S 0.00011 0.00000 -0.00013 -0.00007 0.00015 111 3PX 0.00004 0.00000 -0.00004 0.00003 0.00005 112 3PY -0.00005 0.00000 0.00002 -0.00004 0.00002 113 3PZ 0.00000 -0.00004 0.00000 0.00000 0.00000 114 4PX -0.00006 0.00000 0.00016 -0.00015 0.00021 115 4PY 0.00024 0.00000 -0.00010 0.00006 0.00020 116 4PZ 0.00000 0.00016 0.00000 0.00000 0.00000 117 8 Br 1S -0.00002 0.00000 0.00001 -0.00001 -0.00002 118 2S 0.00011 0.00000 -0.00013 0.00007 0.00015 119 3PX -0.00004 0.00000 0.00004 0.00003 -0.00005 120 3PY 0.00005 0.00000 -0.00002 -0.00004 -0.00002 121 3PZ 0.00000 -0.00004 0.00000 0.00000 0.00000 122 4PX 0.00006 0.00000 -0.00016 -0.00015 -0.00021 123 4PY -0.00024 0.00000 0.00010 0.00006 -0.00020 124 4PZ 0.00000 0.00016 0.00000 0.00000 0.00000 6 7 8 9 10 (BU)--O (AG)--O (AU)--O (AG)--O (BU)--O Eigenvalues -- -56.16344 -9.52753 -9.52748 -9.47099 -9.47097 1 1 Al 1S 0.70514 0.00005 0.00000 0.00000 -0.00001 2 2S 0.00778 -0.00020 0.00000 0.00002 -0.00014 3 2PX -0.00003 0.00003 0.00000 -0.00008 -0.00005 4 2PY -0.00002 0.00015 0.00000 0.00003 0.00009 5 2PZ 0.00000 0.00000 0.00001 0.00000 0.00000 6 3S -0.00261 0.00162 0.00000 0.00028 -0.00060 7 3PX 0.00029 -0.00031 0.00000 -0.00077 -0.00114 8 3PY -0.00007 -0.00283 0.00000 0.00073 0.00025 9 3PZ 0.00000 0.00000 0.00150 0.00000 0.00000 10 4S -0.00031 0.00859 0.00000 0.00740 0.01219 11 4PX 0.00023 -0.00113 0.00000 -0.00673 -0.00413 12 4PY 0.00028 -0.00448 0.00000 0.00094 -0.00191 13 4PZ 0.00000 0.00000 0.00342 0.00000 0.00000 14 5D 0 0.00008 0.00004 0.00000 -0.00002 0.00002 15 5D+1 0.00000 0.00000 -0.00003 0.00000 0.00000 16 5D-1 0.00000 0.00000 -0.00068 0.00000 0.00000 17 5D+2 -0.00006 -0.00058 0.00000 -0.00004 -0.00017 18 5D-2 0.00013 -0.00010 0.00000 0.00000 -0.00002 19 2 Al 1S -0.70514 0.00005 0.00000 0.00000 0.00001 20 2S -0.00778 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3PX 0.52325 8 3PY 0.42335 9 3PZ 0.33158 10 4S -0.06856 11 4PX 0.01130 12 4PY 0.08763 13 4PZ 0.06868 14 5D 0 0.04078 15 5D+1 0.04667 16 5D-1 0.07779 17 5D+2 0.08290 18 5D-2 0.08687 19 2 Al 1S 1.99969 20 2S 1.99530 21 2PX 1.98840 22 2PY 1.98722 23 2PZ 1.98714 24 3S 0.83726 25 3PX 0.52325 26 3PY 0.42335 27 3PZ 0.33158 28 4S -0.06856 29 4PX 0.01130 30 4PY 0.08763 31 4PZ 0.06868 32 5D 0 0.04078 33 5D+1 0.04667 34 5D-1 0.07779 35 5D+2 0.08290 36 5D-2 0.08687 37 3 Cl 1S 1.99965 38 2S 1.99704 39 2PX 1.99034 40 2PY 1.99116 41 2PZ 1.99163 42 3S 1.40946 43 3PX 1.15073 44 3PY 1.23362 45 3PZ 1.25881 46 4S 0.52492 47 4PX 0.43332 48 4PY 0.55675 49 4PZ 0.63513 50 5D 0 0.00176 51 5D+1 0.00158 52 5D-1 0.00057 53 5D+2 0.00306 54 5D-2 0.00444 55 4 Cl 1S 1.99965 56 2S 1.99704 57 2PX 1.99034 58 2PY 1.99116 59 2PZ 1.99163 60 3S 1.40946 61 3PX 1.15073 62 3PY 1.23362 63 3PZ 1.25881 64 4S 0.52492 65 4PX 0.43332 66 4PY 0.55675 67 4PZ 0.63513 68 5D 0 0.00176 69 5D+1 0.00158 70 5D-1 0.00057 71 5D+2 0.00306 72 5D-2 0.00444 73 5 Cl 1S 1.99964 74 2S 1.99720 75 2PX 1.99194 76 2PY 1.99001 77 2PZ 1.99077 78 3S 1.41452 79 3PX 1.30681 80 3PY 1.16867 81 3PZ 1.20436 82 4S 0.52865 83 4PX 0.62375 84 4PY 0.44914 85 4PZ 0.47993 86 5D 0 0.00321 87 5D+1 0.00168 88 5D-1 0.00714 89 5D+2 0.00099 90 5D-2 0.00073 91 6 Cl 1S 1.99964 92 2S 1.99720 93 2PX 1.99194 94 2PY 1.99001 95 2PZ 1.99077 96 3S 1.41452 97 3PX 1.30681 98 3PY 1.16867 99 3PZ 1.20436 100 4S 0.52865 101 4PX 0.62375 102 4PY 0.44914 103 4PZ 0.47993 104 5D 0 0.00321 105 5D+1 0.00168 106 5D-1 0.00714 107 5D+2 0.00099 108 5D-2 0.00073 109 7 Br 1S 0.48106 110 2S 1.47915 111 3PX 0.86272 112 3PY 0.93856 113 3PZ 0.96789 114 4PX 0.67901 115 4PY 0.82370 116 4PZ 0.91754 117 8 Br 1S 0.48106 118 2S 1.47915 119 3PX 0.86272 120 3PY 0.93856 121 3PZ 0.96789 122 4PX 0.67901 123 4PY 0.82370 124 4PZ 0.91754 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.291055 -0.044069 0.419851 -0.004638 0.199135 0.199135 2 Al -0.044069 11.291055 -0.004638 0.419851 0.199135 0.199135 3 Cl 0.419851 -0.004638 16.823084 -0.000003 -0.018503 -0.018503 4 Cl -0.004638 0.419851 -0.000003 16.823084 -0.018503 -0.018503 5 Cl 0.199135 0.199135 -0.018503 -0.018503 16.883922 -0.049971 6 Cl 0.199135 0.199135 -0.018503 -0.018503 -0.049971 16.883922 7 Br -0.001659 0.448443 0.000001 -0.017313 -0.018038 -0.018038 8 Br 0.448443 -0.001659 -0.017313 0.000001 -0.018038 -0.018038 7 8 1 Al -0.001659 0.448443 2 Al 0.448443 -0.001659 3 Cl 0.000001 -0.017313 4 Cl -0.017313 0.000001 5 Cl -0.018038 -0.018038 6 Cl -0.018038 -0.018038 7 Br 6.756241 -0.000003 8 Br -0.000003 6.756241 Mulliken charges: 1 1 Al 0.492749 2 Al 0.492749 3 Cl -0.183977 4 Cl -0.183977 5 Cl -0.159139 6 Cl -0.159139 7 Br -0.149634 8 Br -0.149634 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.492749 2 Al 0.492749 3 Cl -0.183977 4 Cl -0.183977 5 Cl -0.159139 6 Cl -0.159139 7 Br -0.149634 8 Br -0.149634 Electronic spatial extent (au): = 2636.7632 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= -114.6690 YY= -116.8513 ZZ= -102.9069 XY= -0.5813 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1933 YY= -5.3756 ZZ= 8.5689 XY= -0.5813 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= -1362.6986 YYYY= -3093.7873 ZZZZ= -521.5439 XXXY= -130.5074 XXXZ= 0.0000 YYYX= -137.3615 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -757.3260 XXZZ= -322.3791 YYZZ= -572.1889 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -45.6355 N-N= 8.239510764165D+02 E-N=-7.231331139522D+03 KE= 2.329924486390D+03 Symmetry AG KE= 1.006872546319D+03 Symmetry BG KE= 1.577370793290D+02 Symmetry AU KE= 4.362800235957D+02 Symmetry BU KE= 7.290348371460D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (AG)--O -101.591810 137.057719 2 (AU)--O -101.591789 137.060767 3 (AG)--O -101.537221 137.060070 4 (BU)--O -101.537214 137.061017 5 (AG)--O -56.163457 79.221814 6 (BU)--O -56.163439 79.224134 7 (AG)--O -9.527534 21.697824 8 (AU)--O -9.527478 21.705352 9 (AG)--O -9.470987 21.704214 10 (BU)--O -9.470967 21.706700 11 (BU)--O -7.285506 20.529872 12 (BG)--O -7.285491 20.532909 13 (AU)--O -7.284628 20.537374 14 (AG)--O -7.284621 20.540022 15 (BU)--O -7.281197 20.542526 16 (BG)--O -7.281166 20.547702 17 (BU)--O -7.230605 20.535284 18 (AG)--O -7.230603 20.535501 19 (BG)--O -7.225941 20.546426 20 (AU)--O -7.225939 20.546830 21 (BU)--O -7.225728 20.544104 22 (AG)--O -7.225720 20.545561 23 (AG)--O -4.251300 10.834690 24 (BU)--O -4.251285 10.838064 25 (BG)--O -2.805287 9.814143 26 (AU)--O -2.805285 9.814067 27 (AG)--O -2.804500 9.805541 28 (BU)--O -2.804468 9.805801 29 (AG)--O -2.802787 9.804064 30 (BU)--O -2.802777 9.805563 31 (AG)--O -0.910616 2.878638 32 (AU)--O -0.887736 3.150083 33 (BU)--O -0.837276 3.022743 34 (AG)--O -0.835536 3.070311 35 (BU)--O -0.780351 0.524582 36 (AG)--O -0.779338 0.532516 37 (BU)--O -0.511180 1.853907 38 (AG)--O -0.508442 2.053709 39 (BG)--O -0.463891 2.082025 40 (BU)--O -0.433482 1.941206 41 (AG)--O -0.429967 1.975968 42 (AU)--O -0.412368 2.468569 43 (BU)--O -0.408914 2.056305 44 (BG)--O -0.401389 2.254895 45 (AG)--O -0.388614 1.284468 46 (BU)--O -0.371793 1.568792 47 (AU)--O -0.356634 2.125270 48 (AG)--O -0.352721 1.983287 49 (BU)--O -0.349323 2.056223 50 (BG)--O -0.348239 2.295480 51 (AU)--O -0.325862 0.731700 52 (BG)--O -0.320541 0.794959 53 (AG)--O -0.320388 0.850359 54 (BU)--O -0.318471 0.900596 55 (AG)--V -0.063814 1.935592 56 (BU)--V -0.047663 2.319065 57 (AU)--V -0.032027 1.323928 58 (BU)--V 0.014079 1.011438 59 (AG)--V 0.019687 1.489993 60 (BG)--V 0.028073 1.484843 61 (BU)--V 0.030366 1.264716 62 (AG)--V 0.050615 1.089418 63 (AG)--V 0.084320 1.049297 64 (BG)--V 0.115443 1.120243 65 (BU)--V 0.132452 1.262756 66 (AU)--V 0.146211 1.227112 67 (BU)--V 0.151821 1.472902 68 (AG)--V 0.169554 1.451541 69 (AG)--V 0.183281 1.455492 70 (BU)--V 0.196229 0.994765 71 (AG)--V 0.279027 1.479605 72 (BU)--V 0.329422 1.757933 73 (BG)--V 0.330194 2.238369 74 (AG)--V 0.332477 1.668467 75 (AU)--V 0.336789 1.487683 76 (AG)--V 0.351930 1.517857 77 (BU)--V 0.372538 1.271913 78 (BG)--V 0.374268 1.340994 79 (AU)--V 0.378331 2.008497 80 (AG)--V 0.412310 2.011657 81 (BU)--V 0.433819 1.719272 82 (BG)--V 0.441359 1.611624 83 (AU)--V 0.474240 2.240649 84 (BU)--V 0.478707 2.155327 85 (AG)--V 0.493708 2.501463 86 (AG)--V 0.525264 1.690990 87 (AU)--V 0.532647 2.210226 88 (BG)--V 0.533140 2.742294 89 (BU)--V 0.535832 1.855615 90 (BU)--V 0.543457 2.415517 91 (AU)--V 0.552099 2.531374 92 (BG)--V 0.553791 2.902757 93 (BG)--V 0.588503 1.638715 94 (AG)--V 0.617925 2.013895 95 (AU)--V 0.619445 2.106876 96 (BU)--V 0.634737 3.036283 97 (BU)--V 0.639637 2.261144 98 (AG)--V 0.645805 2.182913 99 (BU)--V 0.646767 1.891431 100 (AG)--V 0.670438 3.285205 101 (BU)--V 0.688713 2.780997 102 (AG)--V 0.743131 2.605822 103 (AU)--V 0.798340 2.667734 104 (BG)--V 0.805436 2.650466 105 (AU)--V 0.818498 2.694426 106 (AG)--V 0.844600 2.685838 107 (AG)--V 0.846832 2.638139 108 (BU)--V 0.848064 2.656966 109 (AU)--V 0.854987 2.642644 110 (BG)--V 0.856529 2.640591 111 (BU)--V 0.867373 2.667610 112 (AG)--V 0.898124 2.660250 113 (BG)--V 0.950946 2.669294 114 (AU)--V 0.954647 2.688942 115 (AG)--V 0.968915 2.734249 116 (BU)--V 0.979904 2.694557 117 (BU)--V 1.051498 3.076165 118 (AG)--V 1.065631 3.292051 119 (AU)--V 1.091964 2.864008 120 (BG)--V 1.144571 2.931099 121 (AG)--V 1.255195 3.174350 122 (BU)--V 1.258422 3.167989 123 (BU)--V 19.299053 4.376369 124 (AG)--V 19.410772 4.380354 Total kinetic energy from orbitals= 2.329924486390D+03 1|1| IMPERIAL COLLEGE-SKCH-135-022|FOpt|RB3LYP|Gen|Al2Br2Cl4|MJ1516|24 -May-2019|0||# opt freq b3lyp/gen geom=connectivity gfinput integral=g rid=ultrafine pop=full pseudo=read||Al2Cl4Br2 Opt Term Br||0,1|Al,1.48 57688705,0.6521368937,0.|Al,-1.4857688705,-0.6521368937,0.|Cl,1.670322 8256,2.7378341614,0.|Cl,-1.6703228256,-2.7378341614,0.|Cl,0.,0.,1.6276 340333|Cl,0.,0.,-1.6276340333|Br,-3.3121365979,0.7030619017,0.|Br,3.31 21365979,-0.7030619017,0.||Version=EM64W-G09RevD.01|State=1-AG|HF=-235 2.4163009|RMSD=1.791e-009|RMSF=4.240e-005|Dipole=0.,0.,0.|Quadrupole=- 4.0526574,-2.3180943,6.3707517,-0.3045259,0.,0.|PG=C02H [C2(Cl1.Cl1),S GH(Al2Br2Cl2)]||@ BLESSED ARE THOSE WHO NOUGHT EXPECT, FOR THEY SHALL NOT BE DISAPPOINTED.. WALCOT - ODE TO PITT Job cpu time: 0 days 0 hours 1 minutes 14.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri May 24 14:07:22 2019. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------------ #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ChkBas Freq ------------------------------------------------------------------ 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=7,6=2,11=2,14=-4,16=1,17=8,24=10,25=1,30=1,67=1,70=2,71=2,74=-5,75=-5,82=7,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "C:\G09W\Scratch\Gau-1964.chk" --------------------- Al2Cl4Br2 Opt Term Br --------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. Al,0,1.4857688705,0.6521368937,0. Al,0,-1.4857688705,-0.6521368937,0. Cl,0,1.6703228256,2.7378341614,0. Cl,0,-1.6703228256,-2.7378341614,0. Cl,0,0.,0.,1.6276340333 Cl,0,0.,0.,-1.6276340333 Br,0,-3.3121365979,0.7030619017,0. Br,0,3.3121365979,-0.7030619017,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.0938 calculate D2E/DX2 analytically ! ! R2 R(1,5) 2.2983 calculate D2E/DX2 analytically ! ! R3 R(1,6) 2.2983 calculate D2E/DX2 analytically ! ! R4 R(1,8) 2.2742 calculate D2E/DX2 analytically ! ! R5 R(2,4) 2.0938 calculate D2E/DX2 analytically ! ! R6 R(2,5) 2.2983 calculate D2E/DX2 analytically ! ! R7 R(2,6) 2.2983 calculate D2E/DX2 analytically ! ! R8 R(2,7) 2.2742 calculate D2E/DX2 analytically ! ! A1 A(3,1,5) 109.8543 calculate D2E/DX2 analytically ! ! A2 A(3,1,6) 109.8543 calculate D2E/DX2 analytically ! ! A3 A(3,1,8) 121.5194 calculate D2E/DX2 analytically ! ! A4 A(5,1,6) 90.1779 calculate D2E/DX2 analytically ! ! A5 A(5,1,8) 110.4921 calculate D2E/DX2 analytically ! ! A6 A(6,1,8) 110.4921 calculate D2E/DX2 analytically ! ! A7 A(4,2,5) 109.8543 calculate D2E/DX2 analytically ! ! A8 A(4,2,6) 109.8543 calculate D2E/DX2 analytically ! ! A9 A(4,2,7) 121.5194 calculate D2E/DX2 analytically ! ! A10 A(5,2,6) 90.1779 calculate D2E/DX2 analytically ! ! A11 A(5,2,7) 110.4921 calculate D2E/DX2 analytically ! ! A12 A(6,2,7) 110.4921 calculate D2E/DX2 analytically ! ! A13 A(1,5,2) 89.8221 calculate D2E/DX2 analytically ! ! A14 A(1,6,2) 89.8221 calculate D2E/DX2 analytically ! ! D1 D(3,1,5,2) 111.2364 calculate D2E/DX2 analytically ! ! D2 D(6,1,5,2) 0.0 calculate D2E/DX2 analytically ! ! D3 D(8,1,5,2) -112.0175 calculate D2E/DX2 analytically ! ! D4 D(3,1,6,2) -111.2364 calculate D2E/DX2 analytically ! ! D5 D(5,1,6,2) 0.0 calculate D2E/DX2 analytically ! ! D6 D(8,1,6,2) 112.0175 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,1) 111.2364 calculate D2E/DX2 analytically ! ! D8 D(6,2,5,1) 0.0 calculate D2E/DX2 analytically ! ! D9 D(7,2,5,1) -112.0175 calculate D2E/DX2 analytically ! ! D10 D(4,2,6,1) -111.2364 calculate D2E/DX2 analytically ! ! D11 D(5,2,6,1) 0.0 calculate D2E/DX2 analytically ! ! D12 D(7,2,6,1) 112.0175 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.485769 0.652137 0.000000 2 13 0 -1.485769 -0.652137 0.000000 3 17 0 1.670323 2.737834 0.000000 4 17 0 -1.670323 -2.737834 0.000000 5 17 0 0.000000 0.000000 1.627634 6 17 0 0.000000 0.000000 -1.627634 7 35 0 -3.312137 0.703062 0.000000 8 35 0 3.312137 -0.703062 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245176 0.000000 3 Cl 2.093847 4.631719 0.000000 4 Cl 4.631719 2.093847 6.414270 0.000000 5 Cl 2.298257 2.298257 3.596513 3.596513 0.000000 6 Cl 2.298257 2.298257 3.596513 3.596513 3.255268 7 Br 4.798176 2.274243 5.381933 3.812521 3.756825 8 Br 2.274243 4.798176 3.812521 5.381933 3.756825 6 7 8 6 Cl 0.000000 7 Br 3.756825 0.000000 8 Br 3.756825 6.771867 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 1.622588 0.000000 2 13 0 0.000000 -1.622588 0.000000 3 17 0 -1.835654 2.629846 0.000000 4 17 0 1.835654 -2.629846 0.000000 5 17 0 0.000000 0.000000 1.627634 6 17 0 0.000000 0.000000 -1.627634 7 35 0 -1.974965 -2.750283 0.000000 8 35 0 1.974965 2.750283 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6235660 0.2265208 0.1892126 Basis read from chk: "C:\G09W\Scratch\Gau-1964.chk" (5D, 7F) Pseudo-potential data read from chk file. 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 823.9510764165 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= 5.62D-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: "C:\G09W\Scratch\Gau-1964.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 (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) 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. SCF Done: E(RB3LYP) = -2352.41630086 A.U. after 1 cycles NFock= 1 Conv=0.12D-08 -V/T= 2.0097 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 124 NBasis= 124 NAE= 54 NBE= 54 NFC= 0 NFV= 0 NROrb= 124 NOA= 54 NOB= 54 NVA= 70 NVB= 70 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 6 Len= 172 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=37662844. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 15. 15 vectors produced by pass 0 Test12= 2.52D-14 6.67D-09 XBig12= 1.07D+02 4.40D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 2.52D-14 6.67D-09 XBig12= 1.06D+01 8.68D-01. 15 vectors produced by pass 2 Test12= 2.52D-14 6.67D-09 XBig12= 3.28D-01 1.56D-01. 15 vectors produced by pass 3 Test12= 2.52D-14 6.67D-09 XBig12= 1.95D-02 2.79D-02. 15 vectors produced by pass 4 Test12= 2.52D-14 6.67D-09 XBig12= 1.18D-04 2.14D-03. 15 vectors produced by pass 5 Test12= 2.52D-14 6.67D-09 XBig12= 4.44D-07 1.53D-04. 9 vectors produced by pass 6 Test12= 2.52D-14 6.67D-09 XBig12= 7.97D-10 5.57D-06. 3 vectors produced by pass 7 Test12= 2.52D-14 6.67D-09 XBig12= 1.72D-12 2.50D-07. 2 vectors produced by pass 8 Test12= 2.52D-14 6.67D-09 XBig12= 3.86D-15 1.19D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 104 with 15 vectors. Isotropic polarizability for W= 0.000000 104.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** 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 -- -101.59181-101.59179-101.53722-101.53721 -56.16346 Alpha occ. eigenvalues -- -56.16344 -9.52753 -9.52748 -9.47099 -9.47097 Alpha occ. eigenvalues -- -7.28551 -7.28549 -7.28463 -7.28462 -7.28120 Alpha occ. eigenvalues -- -7.28117 -7.23060 -7.23060 -7.22594 -7.22594 Alpha occ. eigenvalues -- -7.22573 -7.22572 -4.25130 -4.25128 -2.80529 Alpha occ. eigenvalues -- -2.80529 -2.80450 -2.80447 -2.80279 -2.80278 Alpha occ. eigenvalues -- -0.91062 -0.88774 -0.83728 -0.83554 -0.78035 Alpha occ. eigenvalues -- -0.77934 -0.51118 -0.50844 -0.46389 -0.43348 Alpha occ. eigenvalues -- -0.42997 -0.41237 -0.40891 -0.40139 -0.38861 Alpha occ. eigenvalues -- -0.37179 -0.35663 -0.35272 -0.34932 -0.34824 Alpha occ. eigenvalues -- -0.32586 -0.32054 -0.32039 -0.31847 Alpha virt. eigenvalues -- -0.06381 -0.04766 -0.03203 0.01408 0.01969 Alpha virt. eigenvalues -- 0.02807 0.03037 0.05062 0.08432 0.11544 Alpha virt. eigenvalues -- 0.13245 0.14621 0.15182 0.16955 0.18328 Alpha virt. eigenvalues -- 0.19623 0.27903 0.32942 0.33019 0.33248 Alpha virt. eigenvalues -- 0.33679 0.35193 0.37254 0.37427 0.37833 Alpha virt. eigenvalues -- 0.41231 0.43382 0.44136 0.47424 0.47871 Alpha virt. eigenvalues -- 0.49371 0.52526 0.53265 0.53314 0.53583 Alpha virt. eigenvalues -- 0.54346 0.55210 0.55379 0.58850 0.61792 Alpha virt. eigenvalues -- 0.61944 0.63474 0.63964 0.64580 0.64677 Alpha virt. eigenvalues -- 0.67044 0.68871 0.74313 0.79834 0.80544 Alpha virt. eigenvalues -- 0.81850 0.84460 0.84683 0.84806 0.85499 Alpha virt. eigenvalues -- 0.85653 0.86737 0.89812 0.95095 0.95465 Alpha virt. eigenvalues -- 0.96892 0.97990 1.05150 1.06563 1.09196 Alpha virt. eigenvalues -- 1.14457 1.25519 1.25842 19.29905 19.41077 Molecular Orbital Coefficients: 1 2 3 4 5 (AG)--O (AU)--O (AG)--O (BU)--O (AG)--O Eigenvalues -- -101.59181-101.59179-101.53722-101.53721 -56.16346 1 1 Al 1S -0.00001 0.00000 0.00000 0.00000 0.70513 2 2S 0.00005 0.00000 0.00000 0.00003 0.00777 3 2PX 0.00000 0.00000 0.00001 0.00001 -0.00003 4 2PY -0.00003 0.00000 0.00000 -0.00002 -0.00007 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00033 0.00000 -0.00008 0.00010 -0.00317 7 3PX 0.00006 0.00000 0.00017 0.00024 0.00025 8 3PY 0.00057 0.00000 -0.00015 -0.00006 0.00050 9 3PZ 0.00000 -0.00031 0.00000 0.00000 0.00000 10 4S -0.00159 0.00000 -0.00135 -0.00229 -0.00023 11 4PX 0.00020 0.00000 0.00123 0.00075 0.00031 12 4PY 0.00083 0.00000 -0.00016 0.00039 0.00037 13 4PZ 0.00000 -0.00061 0.00000 0.00000 0.00000 14 5D 0 -0.00002 0.00000 0.00001 0.00000 0.00011 15 5D+1 0.00000 0.00001 0.00000 0.00000 0.00000 16 5D-1 0.00000 0.00016 0.00000 0.00000 0.00000 17 5D+2 0.00013 0.00000 0.00000 0.00002 0.00009 18 5D-2 0.00002 0.00000 0.00001 0.00002 0.00011 19 2 Al 1S -0.00001 0.00000 0.00000 0.00000 0.70513 20 2S 0.00005 0.00000 0.00000 -0.00003 0.00777 21 2PX 0.00000 0.00000 -0.00001 0.00001 0.00003 22 2PY 0.00003 0.00000 0.00000 -0.00002 0.00007 23 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 3S -0.00033 0.00000 -0.00008 -0.00010 -0.00317 25 3PX -0.00006 0.00000 -0.00017 0.00024 -0.00025 26 3PY -0.00057 0.00000 0.00015 -0.00006 -0.00050 27 3PZ 0.00000 -0.00031 0.00000 0.00000 0.00000 28 4S -0.00159 0.00000 -0.00135 0.00229 -0.00023 29 4PX -0.00020 0.00000 -0.00123 0.00075 -0.00031 30 4PY -0.00083 0.00000 0.00016 0.00039 -0.00037 31 4PZ 0.00000 -0.00061 0.00000 0.00000 0.00000 32 5D 0 -0.00002 0.00000 0.00001 0.00000 0.00011 33 5D+1 0.00000 -0.00001 0.00000 0.00000 0.00000 34 5D-1 0.00000 -0.00016 0.00000 0.00000 0.00000 35 5D+2 0.00013 0.00000 0.00000 -0.00002 0.00009 36 5D-2 0.00002 0.00000 0.00001 -0.00002 0.00011 37 3 Cl 1S 0.00012 0.00000 0.70461 0.70461 0.00000 38 2S -0.00001 0.00000 0.00898 0.00898 -0.00005 39 2PX -0.00001 0.00000 0.00004 0.00004 -0.00003 40 2PY -0.00001 0.00000 -0.00003 -0.00003 0.00001 41 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 3S -0.00018 0.00000 -0.00372 -0.00363 -0.00027 43 3PX 0.00003 0.00000 -0.00015 -0.00013 0.00011 44 3PY 0.00005 0.00000 0.00011 0.00013 -0.00004 45 3PZ 0.00000 -0.00003 0.00000 0.00000 0.00000 46 4S 0.00052 0.00000 0.00346 0.00322 0.00098 47 4PX 0.00000 0.00000 0.00062 0.00055 0.00045 48 4PY -0.00032 0.00000 -0.00045 -0.00051 -0.00040 49 4PZ 0.00000 0.00016 0.00000 0.00000 0.00000 50 5D 0 0.00000 0.00000 -0.00002 -0.00002 -0.00010 51 5D+1 0.00000 0.00002 0.00000 0.00000 0.00000 52 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 53 5D+2 -0.00003 0.00000 0.00002 0.00001 0.00007 54 5D-2 -0.00002 0.00000 -0.00004 -0.00004 -0.00015 55 4 Cl 1S 0.00012 0.00000 0.70461 -0.70461 0.00000 56 2S -0.00001 0.00000 0.00898 -0.00898 -0.00005 57 2PX 0.00001 0.00000 -0.00004 0.00004 0.00003 58 2PY 0.00001 0.00000 0.00003 -0.00003 -0.00001 59 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 3S -0.00018 0.00000 -0.00372 0.00363 -0.00027 61 3PX -0.00003 0.00000 0.00015 -0.00013 -0.00011 62 3PY -0.00005 0.00000 -0.00011 0.00013 0.00004 63 3PZ 0.00000 -0.00003 0.00000 0.00000 0.00000 64 4S 0.00052 0.00000 0.00346 -0.00322 0.00098 65 4PX 0.00000 0.00000 -0.00062 0.00055 -0.00045 66 4PY 0.00032 0.00000 0.00045 -0.00051 0.00040 67 4PZ 0.00000 0.00016 0.00000 0.00000 0.00000 68 5D 0 0.00000 0.00000 -0.00002 0.00002 -0.00010 69 5D+1 0.00000 -0.00002 0.00000 0.00000 0.00000 70 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 71 5D+2 -0.00003 0.00000 0.00002 -0.00001 0.00007 72 5D-2 -0.00002 0.00000 -0.00004 0.00004 -0.00015 73 5 Cl 1S 0.70460 0.70461 -0.00013 0.00000 -0.00002 74 2S 0.00895 0.00898 -0.00002 0.00000 -0.00008 75 2PX 0.00000 0.00000 0.00000 -0.00001 0.00000 76 2PY 0.00000 0.00000 0.00000 0.00001 0.00000 77 2PZ -0.00005 -0.00005 0.00001 0.00000 0.00000 78 3S -0.00403 -0.00363 -0.00020 0.00000 -0.00089 79 3PX 0.00000 0.00000 0.00000 0.00006 0.00000 80 3PY 0.00000 0.00000 0.00000 -0.00008 0.00000 81 3PZ 0.00020 0.00016 -0.00004 0.00000 0.00008 82 4S 0.00430 0.00296 0.00070 0.00000 0.00227 83 4PX 0.00000 0.00000 0.00000 -0.00030 0.00000 84 4PY 0.00000 0.00000 0.00000 0.00051 0.00000 85 4PZ -0.00108 -0.00054 -0.00006 0.00000 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3PX 0.52325 8 3PY 0.42335 9 3PZ 0.33158 10 4S -0.06856 11 4PX 0.01130 12 4PY 0.08763 13 4PZ 0.06868 14 5D 0 0.04078 15 5D+1 0.04667 16 5D-1 0.07779 17 5D+2 0.08290 18 5D-2 0.08687 19 2 Al 1S 1.99969 20 2S 1.99530 21 2PX 1.98840 22 2PY 1.98722 23 2PZ 1.98714 24 3S 0.83726 25 3PX 0.52325 26 3PY 0.42335 27 3PZ 0.33158 28 4S -0.06856 29 4PX 0.01130 30 4PY 0.08763 31 4PZ 0.06868 32 5D 0 0.04078 33 5D+1 0.04667 34 5D-1 0.07779 35 5D+2 0.08290 36 5D-2 0.08687 37 3 Cl 1S 1.99965 38 2S 1.99704 39 2PX 1.99034 40 2PY 1.99116 41 2PZ 1.99163 42 3S 1.40946 43 3PX 1.15073 44 3PY 1.23362 45 3PZ 1.25881 46 4S 0.52492 47 4PX 0.43332 48 4PY 0.55675 49 4PZ 0.63513 50 5D 0 0.00176 51 5D+1 0.00158 52 5D-1 0.00057 53 5D+2 0.00306 54 5D-2 0.00444 55 4 Cl 1S 1.99965 56 2S 1.99704 57 2PX 1.99034 58 2PY 1.99116 59 2PZ 1.99163 60 3S 1.40946 61 3PX 1.15073 62 3PY 1.23362 63 3PZ 1.25881 64 4S 0.52492 65 4PX 0.43332 66 4PY 0.55675 67 4PZ 0.63513 68 5D 0 0.00176 69 5D+1 0.00158 70 5D-1 0.00057 71 5D+2 0.00306 72 5D-2 0.00444 73 5 Cl 1S 1.99964 74 2S 1.99720 75 2PX 1.99194 76 2PY 1.99001 77 2PZ 1.99077 78 3S 1.41452 79 3PX 1.30681 80 3PY 1.16867 81 3PZ 1.20436 82 4S 0.52865 83 4PX 0.62375 84 4PY 0.44914 85 4PZ 0.47993 86 5D 0 0.00321 87 5D+1 0.00168 88 5D-1 0.00714 89 5D+2 0.00099 90 5D-2 0.00073 91 6 Cl 1S 1.99964 92 2S 1.99720 93 2PX 1.99194 94 2PY 1.99001 95 2PZ 1.99077 96 3S 1.41452 97 3PX 1.30681 98 3PY 1.16867 99 3PZ 1.20436 100 4S 0.52865 101 4PX 0.62375 102 4PY 0.44914 103 4PZ 0.47993 104 5D 0 0.00321 105 5D+1 0.00168 106 5D-1 0.00714 107 5D+2 0.00099 108 5D-2 0.00073 109 7 Br 1S 0.48106 110 2S 1.47915 111 3PX 0.86272 112 3PY 0.93856 113 3PZ 0.96789 114 4PX 0.67901 115 4PY 0.82370 116 4PZ 0.91754 117 8 Br 1S 0.48106 118 2S 1.47915 119 3PX 0.86272 120 3PY 0.93856 121 3PZ 0.96789 122 4PX 0.67901 123 4PY 0.82370 124 4PZ 0.91754 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.291055 -0.044069 0.419851 -0.004638 0.199135 0.199135 2 Al -0.044069 11.291055 -0.004638 0.419851 0.199135 0.199135 3 Cl 0.419851 -0.004638 16.823084 -0.000003 -0.018503 -0.018503 4 Cl -0.004638 0.419851 -0.000003 16.823084 -0.018503 -0.018503 5 Cl 0.199135 0.199135 -0.018503 -0.018503 16.883921 -0.049971 6 Cl 0.199135 0.199135 -0.018503 -0.018503 -0.049971 16.883921 7 Br -0.001659 0.448443 0.000001 -0.017313 -0.018038 -0.018038 8 Br 0.448443 -0.001659 -0.017313 0.000001 -0.018038 -0.018038 7 8 1 Al -0.001659 0.448443 2 Al 0.448443 -0.001659 3 Cl 0.000001 -0.017313 4 Cl -0.017313 0.000001 5 Cl -0.018038 -0.018038 6 Cl -0.018038 -0.018038 7 Br 6.756241 -0.000003 8 Br -0.000003 6.756241 Mulliken charges: 1 1 Al 0.492749 2 Al 0.492749 3 Cl -0.183976 4 Cl -0.183976 5 Cl -0.159139 6 Cl -0.159139 7 Br -0.149634 8 Br -0.149634 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.492749 2 Al 0.492749 3 Cl -0.183976 4 Cl -0.183976 5 Cl -0.159139 6 Cl -0.159139 7 Br -0.149634 8 Br -0.149634 APT charges: 1 1 Al 1.822660 2 Al 1.822660 3 Cl -0.580824 4 Cl -0.580824 5 Cl -0.722297 6 Cl -0.722297 7 Br -0.519539 8 Br -0.519539 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Al 1.822660 2 Al 1.822660 3 Cl -0.580824 4 Cl -0.580824 5 Cl -0.722297 6 Cl -0.722297 7 Br -0.519539 8 Br -0.519539 Electronic spatial extent (au): = 2636.7632 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= -114.6690 YY= -116.8513 ZZ= -102.9069 XY= -0.5813 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1933 YY= -5.3756 ZZ= 8.5689 XY= -0.5813 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= -1362.6986 YYYY= -3093.7873 ZZZZ= -521.5439 XXXY= -130.5074 XXXZ= 0.0000 YYYX= -137.3615 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -757.3260 XXZZ= -322.3791 YYZZ= -572.1889 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -45.6355 N-N= 8.239510764165D+02 E-N=-7.231331136725D+03 KE= 2.329924485306D+03 Symmetry AG KE= 1.006872546050D+03 Symmetry BG KE= 1.577370790672D+02 Symmetry AU KE= 4.362800233881D+02 Symmetry BU KE= 7.290348368008D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (AG)--O -101.591810 137.057719 2 (AU)--O -101.591789 137.060767 3 (AG)--O -101.537221 137.060070 4 (BU)--O -101.537214 137.061017 5 (AG)--O -56.163457 79.221814 6 (BU)--O -56.163439 79.224134 7 (AG)--O -9.527534 21.697824 8 (AU)--O -9.527478 21.705352 9 (AG)--O -9.470987 21.704214 10 (BU)--O -9.470967 21.706700 11 (BU)--O -7.285506 20.529872 12 (BG)--O -7.285491 20.532909 13 (AU)--O -7.284628 20.537374 14 (AG)--O -7.284621 20.540022 15 (BU)--O -7.281197 20.542526 16 (BG)--O -7.281165 20.547702 17 (BU)--O -7.230605 20.535284 18 (AG)--O -7.230603 20.535501 19 (BG)--O -7.225941 20.546426 20 (AU)--O -7.225939 20.546830 21 (BU)--O -7.225728 20.544104 22 (AG)--O -7.225720 20.545561 23 (AG)--O -4.251300 10.834690 24 (BU)--O -4.251285 10.838064 25 (BG)--O -2.805287 9.814143 26 (AU)--O -2.805285 9.814067 27 (AG)--O -2.804500 9.805541 28 (BU)--O -2.804468 9.805801 29 (AG)--O -2.802787 9.804064 30 (BU)--O -2.802777 9.805563 31 (AG)--O -0.910616 2.878638 32 (AU)--O -0.887736 3.150083 33 (BU)--O -0.837276 3.022743 34 (AG)--O -0.835536 3.070311 35 (BU)--O -0.780351 0.524582 36 (AG)--O -0.779338 0.532516 37 (BU)--O -0.511180 1.853907 38 (AG)--O -0.508442 2.053709 39 (BG)--O -0.463891 2.082025 40 (BU)--O -0.433482 1.941206 41 (AG)--O -0.429967 1.975968 42 (AU)--O -0.412368 2.468569 43 (BU)--O -0.408914 2.056304 44 (BG)--O -0.401389 2.254895 45 (AG)--O -0.388614 1.284468 46 (BU)--O -0.371793 1.568792 47 (AU)--O -0.356634 2.125270 48 (AG)--O -0.352721 1.983286 49 (BU)--O -0.349323 2.056223 50 (BG)--O -0.348239 2.295480 51 (AU)--O -0.325862 0.731700 52 (BG)--O -0.320541 0.794959 53 (AG)--O -0.320388 0.850359 54 (BU)--O -0.318471 0.900597 55 (AG)--V -0.063814 1.935592 56 (BU)--V -0.047663 2.319065 57 (AU)--V -0.032027 1.323928 58 (BU)--V 0.014079 1.011438 59 (AG)--V 0.019687 1.489993 60 (BG)--V 0.028073 1.484843 61 (BU)--V 0.030366 1.264716 62 (AG)--V 0.050615 1.089418 63 (AG)--V 0.084320 1.049297 64 (BG)--V 0.115443 1.120243 65 (BU)--V 0.132452 1.262756 66 (AU)--V 0.146211 1.227112 67 (BU)--V 0.151821 1.472902 68 (AG)--V 0.169554 1.451541 69 (AG)--V 0.183281 1.455492 70 (BU)--V 0.196229 0.994765 71 (AG)--V 0.279027 1.479605 72 (BU)--V 0.329422 1.757933 73 (BG)--V 0.330194 2.238369 74 (AG)--V 0.332477 1.668467 75 (AU)--V 0.336789 1.487683 76 (AG)--V 0.351930 1.517856 77 (BU)--V 0.372538 1.271913 78 (BG)--V 0.374268 1.340994 79 (AU)--V 0.378331 2.008497 80 (AG)--V 0.412310 2.011657 81 (BU)--V 0.433819 1.719272 82 (BG)--V 0.441359 1.611624 83 (AU)--V 0.474240 2.240649 84 (BU)--V 0.478707 2.155327 85 (AG)--V 0.493708 2.501463 86 (AG)--V 0.525264 1.690990 87 (AU)--V 0.532647 2.210225 88 (BG)--V 0.533140 2.742294 89 (BU)--V 0.535832 1.855615 90 (BU)--V 0.543457 2.415517 91 (AU)--V 0.552099 2.531375 92 (BG)--V 0.553791 2.902757 93 (BG)--V 0.588503 1.638715 94 (AG)--V 0.617925 2.013895 95 (AU)--V 0.619445 2.106876 96 (BU)--V 0.634737 3.036282 97 (BU)--V 0.639637 2.261145 98 (AG)--V 0.645805 2.182913 99 (BU)--V 0.646767 1.891432 100 (AG)--V 0.670438 3.285205 101 (BU)--V 0.688713 2.780997 102 (AG)--V 0.743131 2.605822 103 (AU)--V 0.798340 2.667734 104 (BG)--V 0.805436 2.650466 105 (AU)--V 0.818498 2.694426 106 (AG)--V 0.844600 2.685838 107 (AG)--V 0.846832 2.638139 108 (BU)--V 0.848064 2.656966 109 (AU)--V 0.854987 2.642644 110 (BG)--V 0.856529 2.640591 111 (BU)--V 0.867373 2.667611 112 (AG)--V 0.898124 2.660250 113 (BG)--V 0.950946 2.669294 114 (AU)--V 0.954647 2.688942 115 (AG)--V 0.968915 2.734249 116 (BU)--V 0.979905 2.694557 117 (BU)--V 1.051498 3.076165 118 (AG)--V 1.065631 3.292051 119 (AU)--V 1.091964 2.864008 120 (BG)--V 1.144571 2.931099 121 (AG)--V 1.255195 3.174350 122 (BU)--V 1.258422 3.167989 123 (BU)--V 19.299053 4.376369 124 (AG)--V 19.410772 4.380354 Total kinetic energy from orbitals= 2.329924485306D+03 Exact polarizability: 118.838 9.453 117.530 0.000 0.000 78.185 Approx polarizability: 171.713 13.437 143.142 0.000 0.000 111.081 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -1.9401 -1.6403 -0.0038 -0.0023 -0.0013 1.5160 Low frequencies --- 18.1188 49.1657 72.8937 Diagonal vibrational polarizability: 72.1480817 98.7110458 41.2174364 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 BU AU AG Frequencies -- 18.1188 49.1657 72.8937 Red. masses -- 43.7769 46.9722 52.2102 Frc consts -- 0.0085 0.0669 0.1635 IR Inten -- 0.4678 0.0747 0.0000 Atom AN X Y Z X Y Z X Y Z 1 13 -0.08 0.11 0.00 0.00 0.00 0.16 -0.21 -0.12 0.00 2 13 -0.08 0.11 0.00 0.00 0.00 0.16 0.21 0.12 0.00 3 17 0.11 0.46 0.00 0.00 0.00 0.55 -0.33 -0.35 0.00 4 17 0.11 0.46 0.00 0.00 0.00 0.55 0.33 0.35 0.00 5 17 -0.37 0.11 0.00 0.00 0.00 0.17 0.00 0.00 0.07 6 17 -0.37 0.11 0.00 0.00 0.00 0.17 0.00 0.00 -0.07 7 35 0.14 -0.29 0.00 0.00 0.00 -0.38 0.04 0.45 0.00 8 35 0.14 -0.29 0.00 0.00 0.00 -0.38 -0.04 -0.45 0.00 4 5 6 AG BG AU Frequencies -- 104.9255 109.2999 117.4582 Red. masses -- 39.5305 36.5426 34.6909 Frc consts -- 0.2564 0.2572 0.2820 IR Inten -- 0.0000 0.0000 8.6363 Atom AN X Y Z X Y Z X Y Z 1 13 -0.29 0.06 0.00 0.00 0.00 -0.11 0.00 0.00 0.33 2 13 0.29 -0.06 0.00 0.00 0.00 0.11 0.00 0.00 0.33 3 17 0.00 0.59 0.00 0.00 0.00 -0.22 0.00 0.00 -0.42 4 17 0.00 -0.59 0.00 0.00 0.00 0.22 0.00 0.00 -0.42 5 17 0.00 0.00 -0.04 0.64 0.10 0.00 0.00 0.00 0.45 6 17 0.00 0.00 0.04 -0.64 -0.10 0.00 0.00 0.00 0.45 7 35 0.22 0.14 0.00 0.00 0.00 -0.14 0.00 0.00 -0.13 8 35 -0.22 -0.14 0.00 0.00 0.00 0.14 0.00 0.00 -0.13 7 8 9 BU BG BU Frequencies -- 119.6630 157.2687 159.4417 Red. masses -- 37.6729 31.3051 39.3925 Frc consts -- 0.3178 0.4562 0.5900 IR Inten -- 12.7596 0.0000 6.3650 Atom AN X Y Z X Y Z X Y Z 1 13 0.08 -0.30 0.00 0.00 0.00 0.52 -0.18 0.04 0.00 2 13 0.08 -0.30 0.00 0.00 0.00 -0.52 -0.18 0.04 0.00 3 17 0.42 0.28 0.00 0.00 0.00 -0.27 -0.06 0.29 0.00 4 17 0.42 0.28 0.00 0.00 0.00 0.27 -0.06 0.29 0.00 5 17 -0.06 -0.32 0.00 0.07 -0.38 0.00 0.56 0.07 0.00 6 17 -0.06 -0.32 0.00 -0.07 0.38 0.00 0.56 0.07 0.00 7 35 -0.18 0.12 0.00 0.00 0.00 0.09 -0.16 -0.17 0.00 8 35 -0.18 0.12 0.00 0.00 0.00 -0.09 -0.16 -0.17 0.00 10 11 12 AG BG BU Frequencies -- 191.7193 263.4462 279.9066 Red. masses -- 36.5385 31.0032 37.8681 Frc consts -- 0.7913 1.2678 1.7480 IR Inten -- 0.0000 0.0000 29.3078 Atom AN X Y Z X Y Z X Y Z 1 13 0.16 -0.40 0.00 0.00 0.00 0.50 0.18 -0.11 0.00 2 13 -0.16 0.40 0.00 0.00 0.00 -0.50 0.18 -0.11 0.00 3 17 0.43 -0.10 0.00 0.00 0.00 0.04 0.32 -0.21 0.00 4 17 -0.43 0.10 0.00 0.00 0.00 -0.04 0.32 -0.21 0.00 5 17 0.00 0.00 0.27 0.00 0.50 0.00 -0.06 0.51 0.00 6 17 0.00 0.00 -0.27 0.00 -0.50 0.00 -0.06 0.51 0.00 7 35 0.22 0.05 0.00 0.00 0.00 -0.01 -0.18 -0.10 0.00 8 35 -0.22 -0.05 0.00 0.00 0.00 0.01 -0.18 -0.10 0.00 13 14 15 AG AU BU Frequencies -- 307.7837 412.9416 421.2345 Red. masses -- 36.4782 29.3565 30.1977 Frc consts -- 2.0360 2.9494 3.1570 IR Inten -- 0.0000 149.1603 437.8391 Atom AN X Y Z X Y Z X Y Z 1 13 -0.13 -0.05 0.00 0.00 0.00 0.59 0.22 0.60 0.00 2 13 0.13 0.05 0.00 0.00 0.00 0.59 0.22 0.60 0.00 3 17 -0.20 0.14 0.00 0.00 0.00 -0.04 0.13 -0.10 0.00 4 17 0.20 -0.14 0.00 0.00 0.00 -0.04 0.13 -0.10 0.00 5 17 0.00 0.00 0.63 0.00 0.00 -0.38 -0.02 -0.21 0.00 6 17 0.00 0.00 -0.63 0.00 0.00 -0.38 -0.02 -0.21 0.00 7 35 -0.12 -0.08 0.00 0.00 0.00 -0.02 -0.12 -0.07 0.00 8 35 0.12 0.08 0.00 0.00 0.00 -0.02 -0.12 -0.07 0.00 16 17 18 AG AG BU Frequencies -- 459.3542 574.8601 579.7139 Red. masses -- 29.6359 29.3902 29.3574 Frc consts -- 3.6844 5.7224 5.8129 IR Inten -- 0.0000 0.0000 316.1821 Atom AN X Y Z X Y Z X Y Z 1 13 0.27 0.60 0.00 0.57 -0.21 0.00 0.60 -0.14 0.00 2 13 -0.27 -0.60 0.00 -0.57 0.21 0.00 0.60 -0.14 0.00 3 17 0.07 -0.07 0.00 -0.32 0.17 0.00 -0.31 0.16 0.00 4 17 -0.07 0.07 0.00 0.32 -0.17 0.00 -0.31 0.16 0.00 5 17 0.00 0.00 0.19 0.00 0.00 -0.03 -0.02 0.01 0.00 6 17 0.00 0.00 -0.19 0.00 0.00 0.03 -0.02 0.01 0.00 7 35 0.12 0.07 0.00 0.05 0.02 0.00 -0.06 -0.03 0.00 8 35 -0.12 -0.07 0.00 -0.05 -0.02 0.00 -0.06 -0.03 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 13 and mass 26.98154 Atom 2 has atomic number 13 and mass 26.98154 Atom 3 has atomic number 17 and mass 34.96885 Atom 4 has atomic number 17 and mass 34.96885 Atom 5 has atomic number 17 and mass 34.96885 Atom 6 has atomic number 17 and mass 34.96885 Atom 7 has atomic number 35 and mass 78.91834 Atom 8 has atomic number 35 and mass 78.91834 Molecular mass: 351.67517 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 2894.226307967.222159538.16575 X 0.39896 0.91697 0.00000 Y 0.91697 -0.39896 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02993 0.01087 0.00908 Rotational constants (GHZ): 0.62357 0.22652 0.18921 Zero-point vibrational energy 26313.0 (Joules/Mol) 6.28897 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 26.07 70.74 104.88 150.96 157.26 (Kelvin) 169.00 172.17 226.27 229.40 275.84 379.04 402.72 442.83 594.13 606.06 660.91 827.09 834.08 Zero-point correction= 0.010022 (Hartree/Particle) Thermal correction to Energy= 0.022568 Thermal correction to Enthalpy= 0.023512 Thermal correction to Gibbs Free Energy= -0.033473 Sum of electronic and zero-point Energies= -2352.406279 Sum of electronic and thermal Energies= -2352.393733 Sum of electronic and thermal Enthalpies= -2352.392788 Sum of electronic and thermal Free Energies= -2352.449774 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.162 36.762 119.936 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 32.375 Vibrational 12.384 30.800 44.094 Vibration 1 0.593 1.986 6.830 Vibration 2 0.595 1.978 4.851 Vibration 3 0.599 1.967 4.074 Vibration 4 0.605 1.945 3.361 Vibration 5 0.606 1.942 3.281 Vibration 6 0.608 1.935 3.142 Vibration 7 0.609 1.933 3.106 Vibration 8 0.621 1.895 2.582 Vibration 9 0.621 1.892 2.556 Vibration 10 0.634 1.851 2.211 Vibration 11 0.670 1.740 1.639 Vibration 12 0.680 1.711 1.534 Vibration 13 0.698 1.659 1.374 Vibration 14 0.777 1.442 0.916 Vibration 15 0.784 1.424 0.888 Vibration 16 0.817 1.340 0.768 Vibration 17 0.931 1.086 0.495 Vibration 18 0.936 1.075 0.486 Q Log10(Q) Ln(Q) Total Bot 0.249185D+16 15.396523 35.451804 Total V=0 0.101475D+21 20.006361 46.066348 Vib (Bot) 0.362148D+01 0.558886 1.286883 Vib (Bot) 1 0.114334D+02 1.058174 2.436536 Vib (Bot) 2 0.420496D+01 0.623762 1.436264 Vib (Bot) 3 0.282823D+01 0.451515 1.039652 Vib (Bot) 4 0.195403D+01 0.290931 0.669894 Vib (Bot) 5 0.187413D+01 0.272800 0.628144 Vib (Bot) 6 0.174085D+01 0.240760 0.554371 Vib (Bot) 7 0.170791D+01 0.232465 0.535270 Vib (Bot) 8 0.128655D+01 0.109427 0.251964 Vib (Bot) 9 0.126818D+01 0.103180 0.237580 Vib (Bot) 10 0.104327D+01 0.018396 0.042359 Vib (Bot) 11 0.736017D+00 -0.133112 -0.306502 Vib (Bot) 12 0.686912D+00 -0.163099 -0.375549 Vib (Bot) 13 0.615158D+00 -0.211014 -0.485877 Vib (Bot) 14 0.427499D+00 -0.369065 -0.849804 Vib (Bot) 15 0.416451D+00 -0.380436 -0.875986 Vib (Bot) 16 0.370474D+00 -0.431242 -0.992972 Vib (Bot) 17 0.266440D+00 -0.574400 -1.322606 Vib (Bot) 18 0.262933D+00 -0.580155 -1.335857 Vib (V=0) 0.147477D+06 5.168724 11.901428 Vib (V=0) 1 0.119443D+02 1.077161 2.480254 Vib (V=0) 2 0.473458D+01 0.675281 1.554893 Vib (V=0) 3 0.337209D+01 0.527899 1.215533 Vib (V=0) 4 0.251699D+01 0.400881 0.923063 Vib (V=0) 5 0.243968D+01 0.387333 0.891867 Vib (V=0) 6 0.231123D+01 0.363843 0.837779 Vib (V=0) 7 0.227959D+01 0.357857 0.823997 Vib (V=0) 8 0.188029D+01 0.274226 0.631428 Vib (V=0) 9 0.186318D+01 0.270256 0.622287 Vib (V=0) 10 0.165690D+01 0.219295 0.504946 Vib (V=0) 11 0.138979D+01 0.142948 0.329150 Vib (V=0) 12 0.134962D+01 0.130210 0.299821 Vib (V=0) 13 0.129273D+01 0.111507 0.256755 Vib (V=0) 14 0.115784D+01 0.063649 0.146557 Vib (V=0) 15 0.115072D+01 0.060968 0.140385 Vib (V=0) 16 0.112230D+01 0.050107 0.115376 Vib (V=0) 17 0.106656D+01 0.027985 0.064439 Vib (V=0) 18 0.106492D+01 0.027317 0.062899 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.265441D+07 6.423969 14.791734 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000062717 0.000061281 0.000000000 2 13 0.000062717 -0.000061281 0.000000000 3 17 0.000000967 -0.000008480 0.000000000 4 17 -0.000000967 0.000008480 0.000000000 5 17 0.000000000 0.000000000 -0.000006752 6 17 0.000000000 0.000000000 0.000006752 7 35 -0.000101865 0.000058299 0.000000000 8 35 0.000101865 -0.000058299 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000101865 RMS 0.000042409 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000116178 RMS 0.000031556 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00231 0.02956 0.03578 0.03745 0.03964 Eigenvalues --- 0.04872 0.05760 0.06606 0.07425 0.07560 Eigenvalues --- 0.08550 0.09066 0.09146 0.12496 0.13922 Eigenvalues --- 0.13957 0.17535 0.17624 Angle between quadratic step and forces= 22.87 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00051741 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 3.08D-09 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95680 -0.00001 0.00000 -0.00005 -0.00005 3.95675 R2 4.34308 0.00001 0.00000 0.00009 0.00009 4.34316 R3 4.34308 0.00001 0.00000 0.00009 0.00009 4.34316 R4 4.29770 0.00012 0.00000 0.00080 0.00080 4.29850 R5 3.95680 -0.00001 0.00000 -0.00005 -0.00005 3.95675 R6 4.34308 0.00001 0.00000 0.00009 0.00009 4.34316 R7 4.34308 0.00001 0.00000 0.00009 0.00009 4.34316 R8 4.29770 0.00012 0.00000 0.00080 0.00080 4.29850 A1 1.91732 0.00000 0.00000 -0.00005 -0.00005 1.91727 A2 1.91732 0.00000 0.00000 -0.00005 -0.00005 1.91727 A3 2.12091 -0.00002 0.00000 -0.00029 -0.00029 2.12063 A4 1.57390 -0.00003 0.00000 -0.00022 -0.00022 1.57368 A5 1.92845 0.00002 0.00000 0.00032 0.00032 1.92877 A6 1.92845 0.00002 0.00000 0.00032 0.00032 1.92877 A7 1.91732 0.00000 0.00000 -0.00005 -0.00005 1.91727 A8 1.91732 0.00000 0.00000 -0.00005 -0.00005 1.91727 A9 2.12091 -0.00002 0.00000 -0.00029 -0.00029 2.12063 A10 1.57390 -0.00003 0.00000 -0.00022 -0.00022 1.57368 A11 1.92845 0.00002 0.00000 0.00032 0.00032 1.92877 A12 1.92845 0.00002 0.00000 0.00032 0.00032 1.92877 A13 1.56769 0.00003 0.00000 0.00022 0.00022 1.56792 A14 1.56769 0.00003 0.00000 0.00022 0.00022 1.56792 D1 1.94144 -0.00001 0.00000 -0.00015 -0.00015 1.94129 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.95507 -0.00001 0.00000 -0.00030 -0.00030 -1.95538 D4 -1.94144 0.00001 0.00000 0.00015 0.00015 -1.94129 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 1.95507 0.00001 0.00000 0.00030 0.00030 1.95538 D7 1.94144 -0.00001 0.00000 -0.00015 -0.00015 1.94129 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -1.95507 -0.00001 0.00000 -0.00030 -0.00030 -1.95538 D10 -1.94144 0.00001 0.00000 0.00015 0.00015 -1.94129 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 1.95507 0.00001 0.00000 0.00030 0.00030 1.95538 Item Value Threshold Converged? Maximum Force 0.000116 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.001929 0.001800 NO RMS Displacement 0.000517 0.001200 YES Predicted change in Energy=-1.356686D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-022|Freq|RB3LYP|Gen|Al2Br2Cl4|MJ1516|24 -May-2019|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/Ch kBas Freq||Al2Cl4Br2 Opt Term Br||0,1|Al,1.4857688705,0.6521368937,0.| Al,-1.4857688705,-0.6521368937,0.|Cl,1.6703228256,2.7378341614,0.|Cl,- 1.6703228256,-2.7378341614,0.|Cl,0.,0.,1.6276340333|Cl,0.,0.,-1.627634 0333|Br,-3.3121365979,0.7030619017,0.|Br,3.3121365979,-0.7030619017,0. ||Version=EM64W-G09RevD.01|State=1-AG|HF=-2352.4163009|RMSD=1.187e-009 |RMSF=4.241e-005|ZeroPoint=0.0100221|Thermal=0.0225682|Dipole=0.,0.,0. |DipoleDeriv=2.2456069,0.0860289,0.,0.1325922,1.9185055,0.,0.,0.,1.303 8681,2.2456069,0.0860289,0.,0.1325922,1.9185055,0.,0.,0.,1.3038681,-0. 4287999,-0.0413148,0.,-0.1315017,-1.0016394,0.,0.,0.,-0.3120317,-0.428 7999,-0.0413148,0.,-0.1315017,-1.0016393,0.,0.,0.,-0.3120317,-1.054147 2,-0.2532878,0.,-0.2906722,-0.4101526,0.,0.,0.,-0.7025922,-1.0541472,- 0.2532878,0.,-0.2906722,-0.4101526,0.,0.,0.,-0.7025922,-0.7626598,0.20 85737,0.,0.2895818,-0.5067135,0.,0.,0.,-0.2892441,-0.7626598,0.2085737 ,0.,0.2895818,-0.5067135,0.,0.,0.,-0.2892441|Polar=124.6985685,-6.8803 553,111.669376,0.,0.,78.1851712|PG=C02H [C2(Cl1.Cl1),SGH(Al2Br2Cl2)]|N Imag=0||0.16049068,-0.02226269,0.23483663,0.,0.,0.07903990,-0.01852475 ,-0.01046205,0.,0.16049068,-0.01046205,0.00111967,0.,-0.02226269,0.234 83663,0.,0.,0.03627687,0.,0.,0.07903990,-0.01141272,-0.01206651,0.,0.0 0143854,0.00130408,0.,0.01213624,-0.01087902,-0.15852262,0.,0.00391136 ,0.00017029,0.,0.01546250,0.17216920,0.,0.,-0.00912795,0.,0.,-0.004601 51,0.,0.,0.00802239,0.00143854,0.00130408,0.,-0.01141272,-0.01206651,0 .,-0.00014537,-0.00060917,0.,0.01213624,0.00391136,0.00017029,0.,-0.01 087902,-0.15852262,0.,-0.00060917,-0.00055594,0.,0.01546250,0.17216920 ,0.,0.,-0.00460151,0.,0.,-0.00912795,0.,0.,0.00068523,0.,0.,0.00802239 ,-0.02650109,-0.00736182,0.01312748,-0.02650109,-0.00736182,-0.0131274 8,-0.00103392,-0.00428628,0.00376701,-0.00103392,-0.00428628,-0.003767 01,0.06097040,-0.00728853,-0.01242428,0.00564277,-0.00728853,-0.012424 28,-0.00564277,-0.00463030,-0.00426481,0.00481243,-0.00463030,-0.00426 481,-0.00481243,0.01989731,0.02554575,0.02235221,0.00983446,-0.0448046 4,-0.02235221,-0.00983446,-0.04480464,0.00186435,0.00164790,0.00101711 ,-0.00186435,-0.00164790,0.00101711,0.,0.,0.10634768,-0.02650109,-0.00 736182,-0.01312748,-0.02650109,-0.00736182,0.01312748,-0.00103392,-0.0 0428628,-0.00376701,-0.00103392,-0.00428628,0.00376701,0.00711456,0.00 141227,0.,0.06097040,-0.00728853,-0.01242428,-0.00564277,-0.00728853,- 0.01242428,0.00564277,-0.00463030,-0.00426481,-0.00481243,-0.00463030, -0.00426481,0.00481243,0.00141227,0.00448544,0.,0.01989731,0.02554575, -0.02235221,-0.00983446,-0.04480464,0.02235221,0.00983446,-0.04480464, -0.00186435,-0.00164790,0.00101711,0.00186435,0.00164790,0.00101711,0. ,0.,-0.02057859,0.,0.,0.10634768,0.00298566,0.00186603,0.,-0.08197525, 0.05634481,0.,-0.00036789,-0.00101523,0.,0.00041903,0.00170212,0.,-0.0 0650748,0.00126404,-0.00208210,-0.00650748,0.00126404,0.00208210,0.092 75378,-0.00057635,-0.00150652,0.,0.05484582,-0.05124889,0.,-0.00008629 ,0.00070045,0.,0.00525600,-0.00543175,0.,0.00099332,0.00167350,-0.0002 5910,0.00099332,0.00167350,0.00025910,-0.06158996,0.05398267,0.,0.,-0. 00398960,0.,0.,-0.00798842,0.,0.,0.00047723,0.,0.,0.00251039,-0.005447 08,0.00041563,0.00090298,0.00544708,-0.00041563,0.00090298,0.,0.,0.006 64959,-0.08197525,0.05634481,0.,0.00298566,0.00186603,0.,0.00041903,0. 00170212,0.,-0.00036789,-0.00101523,0.,-0.00650748,0.00126404,0.002082 10,-0.00650748,0.00126404,-0.00208210,-0.00080038,0.00016415,0.,0.0927 5378,0.05484582,-0.05124889,0.,-0.00057635,-0.00150652,0.,0.00525600,- 0.00543175,0.,-0.00008629,0.00070045,0.,0.00099332,0.00167350,0.000259 10,0.00099332,0.00167350,-0.00025910,0.00016415,0.00015703,0.,-0.06158 996,0.05398267,0.,0.,-0.00798842,0.,0.,-0.00398960,0.,0.,0.00251039,0. ,0.,0.00047723,0.00544708,-0.00041563,0.00090298,-0.00544708,0.0004156 3,0.00090298,0.,0.,0.00053486,0.,0.,0.00664959||0.00006272,-0.00006128 ,0.,-0.00006272,0.00006128,0.,-0.00000097,0.00000848,0.,0.00000097,-0. 00000848,0.,0.,0.,0.00000675,0.,0.,-0.00000675,0.00010187,-0.00005830, 0.,-0.00010187,0.00005830,0.|||@ SEE YOU NOW, YOUR BAIT OF FALSEHOOD TAKES THIS CARP OF TRUTH. AND THUS DO WE OF WISDOM AND OF REACH... BY INDIRECTIONS FIND DIRECTIONS OUT. -- HAMLET, II, 1 Job cpu time: 0 days 0 hours 0 minutes 43.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri May 24 14:08:06 2019.