Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/103531/Gau-32307.inp" -scrdir="/home/scan-user-1/run/103531/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 32308. 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: ES64L-G09RevD.01 24-Apr-2013 12-Dec-2014 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.8439107.cx1b/rwf ---------------------------------------------------------------------- # opt b3lyp/gen geom=connectivity pseudo=read gfinput integral=grid=ul trafine ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,71=1,74=-5,75=-5,82=7/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------- Al2Cl4Br2 optimisation1 ----------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 0. 1.61321 0.4203 Al 0. -1.61321 0.4203 Cl 1.634 0. 0.33201 Cl -1.634 0. 0.33201 Cl 0. -2.48019 2.32896 Cl 0. 2.48019 2.32896 Br 0. -2.82781 -1.44858 Br 0. 2.82781 -1.44858 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.2979 estimate D2E/DX2 ! ! R2 R(1,4) 2.2979 estimate D2E/DX2 ! ! R3 R(1,6) 2.0963 estimate D2E/DX2 ! ! R4 R(1,8) 2.2289 estimate D2E/DX2 ! ! R5 R(2,3) 2.2979 estimate D2E/DX2 ! ! R6 R(2,4) 2.2979 estimate D2E/DX2 ! ! R7 R(2,5) 2.0963 estimate D2E/DX2 ! ! R8 R(2,7) 2.2289 estimate D2E/DX2 ! ! A1 A(3,1,4) 90.648 estimate D2E/DX2 ! ! A2 A(3,1,6) 108.9856 estimate D2E/DX2 ! ! A3 A(3,1,8) 110.5087 estimate D2E/DX2 ! ! A4 A(4,1,6) 108.9856 estimate D2E/DX2 ! ! A5 A(4,1,8) 110.5087 estimate D2E/DX2 ! ! A6 A(6,1,8) 122.5506 estimate D2E/DX2 ! ! A7 A(3,2,4) 90.648 estimate D2E/DX2 ! ! A8 A(3,2,5) 108.9856 estimate D2E/DX2 ! ! A9 A(3,2,7) 110.5087 estimate D2E/DX2 ! ! A10 A(4,2,5) 108.9856 estimate D2E/DX2 ! ! A11 A(4,2,7) 110.5087 estimate D2E/DX2 ! ! A12 A(5,2,7) 122.5506 estimate D2E/DX2 ! ! A13 A(1,3,2) 89.1827 estimate D2E/DX2 ! ! A14 A(1,4,2) 89.1827 estimate D2E/DX2 ! ! D1 D(4,1,3,2) -4.4016 estimate D2E/DX2 ! ! D2 D(6,1,3,2) 105.9611 estimate D2E/DX2 ! ! D3 D(8,1,3,2) -116.6307 estimate D2E/DX2 ! ! D4 D(3,1,4,2) 4.4016 estimate D2E/DX2 ! ! D5 D(6,1,4,2) -105.9611 estimate D2E/DX2 ! ! D6 D(8,1,4,2) 116.6307 estimate D2E/DX2 ! ! D7 D(4,2,3,1) 4.4016 estimate D2E/DX2 ! ! D8 D(5,2,3,1) -105.9611 estimate D2E/DX2 ! ! D9 D(7,2,3,1) 116.6307 estimate D2E/DX2 ! ! D10 D(3,2,4,1) -4.4016 estimate D2E/DX2 ! ! D11 D(5,2,4,1) 105.9611 estimate D2E/DX2 ! ! D12 D(7,2,4,1) -116.6307 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 44 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.613207 0.420304 2 13 0 0.000000 -1.613207 0.420304 3 17 0 1.633999 0.000000 0.332005 4 17 0 -1.633999 0.000000 0.332005 5 17 0 0.000000 -2.480187 2.328960 6 17 0 0.000000 2.480187 2.328960 7 35 0 0.000000 -2.827811 -1.448581 8 35 0 0.000000 2.827811 -1.448581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.226414 0.000000 3 Cl 2.297866 2.297866 0.000000 4 Cl 2.297866 2.297866 3.267998 0.000000 5 Cl 4.516508 2.096335 3.578982 3.578982 0.000000 6 Cl 2.096335 4.516508 3.578982 3.578982 4.960374 7 Br 4.818233 2.228900 3.719806 3.719806 3.793502 8 Br 2.228900 4.818233 3.719806 3.719806 6.514957 6 7 8 6 Cl 0.000000 7 Br 6.514957 0.000000 8 Br 3.793502 5.655622 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.613207 0.420304 2 13 0 0.000000 -1.613207 0.420304 3 17 0 1.633999 0.000000 0.332005 4 17 0 -1.633999 0.000000 0.332005 5 17 0 0.000000 -2.480187 2.328960 6 17 0 0.000000 2.480187 2.328960 7 35 0 0.000000 -2.827811 -1.448581 8 35 0 0.000000 2.827811 -1.448581 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5532946 0.2502472 0.1974555 General basis read from cards: (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 13 No pseudopotential on this center. 2 13 No pseudopotential on this center. 3 17 No pseudopotential on this center. 4 17 No pseudopotential on this center. 5 17 No pseudopotential on this center. 6 17 No pseudopotential on this center. 7 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 8 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 7 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 8 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** There are 48 symmetry adapted cartesian basis functions of A1 symmetry. There are 17 symmetry adapted cartesian basis functions of A2 symmetry. There are 26 symmetry adapted cartesian basis functions of B1 symmetry. There are 39 symmetry adapted cartesian basis functions of B2 symmetry. There are 45 symmetry adapted basis functions of A1 symmetry. There are 17 symmetry adapted basis functions of A2 symmetry. There are 25 symmetry adapted basis functions of B1 symmetry. There are 37 symmetry adapted basis functions of B2 symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 831.2368137129 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= 4244. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.23D-03 NBF= 45 17 25 37 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 45 17 25 37 ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=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 (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (B1) (A2) (A1) (B2) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (A2) (A1) (B2) (B2) (B1) (B1) (A1) (A1) (B1) (B2) (A2) (A2) (B2) (B1) (A1) Virtual (A1) (B2) (B1) (B2) (A1) (A2) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A2) (B1) (A2) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B1) (B1) (A1) (A2) (B2) (B1) (A2) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B1) (A2) (B2) (B1) (B2) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B2) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=37734152. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41503987 A.U. after 11 cycles NFock= 11 Conv=0.94D-08 -V/T= 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (A1) (B1) (B2) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (A2) (B1) (B2) (A1) Virtual (A1) (B2) (B1) (B2) (A1) (A2) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A2) (A1) (B2) (A2) (B1) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) (A1) (B1) (B1) (A2) (A2) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B1) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.58910-101.58908-101.53439-101.53439 -56.15955 Alpha occ. eigenvalues -- -56.15953 -9.52485 -9.52479 -9.46813 -9.46812 Alpha occ. eigenvalues -- -7.28275 -7.28274 -7.28200 -7.28200 -7.27850 Alpha occ. eigenvalues -- -7.27847 -7.22774 -7.22774 -7.22309 -7.22309 Alpha occ. eigenvalues -- -7.22290 -7.22290 -4.24828 -4.24827 -2.80214 Alpha occ. eigenvalues -- -2.80214 -2.80152 -2.80149 -2.79978 -2.79977 Alpha occ. eigenvalues -- -0.90814 -0.88545 -0.83444 -0.83286 -0.78615 Alpha occ. eigenvalues -- -0.78525 -0.50862 -0.50706 -0.46169 -0.43418 Alpha occ. eigenvalues -- -0.42479 -0.41167 -0.40997 -0.39925 -0.38887 Alpha occ. eigenvalues -- -0.37390 -0.35237 -0.35143 -0.34797 -0.34769 Alpha occ. eigenvalues -- -0.32651 -0.32647 -0.32337 -0.32182 Alpha virt. eigenvalues -- -0.05788 -0.04164 -0.02832 0.01555 0.02096 Alpha virt. eigenvalues -- 0.03090 0.03411 0.05721 0.08503 0.11549 Alpha virt. eigenvalues -- 0.13517 0.14707 0.15301 0.17108 0.18456 Alpha virt. eigenvalues -- 0.19849 0.28004 0.32829 0.33112 0.33797 Alpha virt. eigenvalues -- 0.33986 0.34611 0.36775 0.37599 0.38152 Alpha virt. eigenvalues -- 0.40511 0.43568 0.43637 0.47645 0.47871 Alpha virt. eigenvalues -- 0.50937 0.51252 0.52215 0.54020 0.54326 Alpha virt. eigenvalues -- 0.54666 0.55535 0.55624 0.58592 0.62250 Alpha virt. eigenvalues -- 0.62279 0.63428 0.64475 0.65375 0.65512 Alpha virt. eigenvalues -- 0.67964 0.68995 0.76098 0.80165 0.80809 Alpha virt. eigenvalues -- 0.81775 0.84600 0.84801 0.85863 0.85936 Alpha virt. eigenvalues -- 0.86119 0.86306 0.89922 0.95420 0.95549 Alpha virt. eigenvalues -- 0.97512 0.98118 1.05541 1.07003 1.09458 Alpha virt. eigenvalues -- 1.14632 1.25626 1.26221 19.19262 19.56271 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.291182 -0.043006 0.199693 0.199693 -0.004475 0.419932 2 Al -0.043006 11.291182 0.199693 0.199693 0.419932 -0.004475 3 Cl 0.199693 0.199693 16.886712 -0.048668 -0.019363 -0.019363 4 Cl 0.199693 0.199693 -0.048668 16.886712 -0.019363 -0.019363 5 Cl -0.004475 0.419932 -0.019363 -0.019363 16.830872 0.000012 6 Cl 0.419932 -0.004475 -0.019363 -0.019363 0.000012 16.830872 7 Br -0.002068 0.464646 -0.019247 -0.019247 -0.017294 -0.000004 8 Br 0.464646 -0.002068 -0.019247 -0.019247 -0.000004 -0.017294 7 8 1 Al -0.002068 0.464646 2 Al 0.464646 -0.002068 3 Cl -0.019247 -0.019247 4 Cl -0.019247 -0.019247 5 Cl -0.017294 -0.000004 6 Cl -0.000004 -0.017294 7 Br 6.717083 0.000006 8 Br 0.000006 6.717083 Mulliken charges: 1 1 Al 0.474404 2 Al 0.474404 3 Cl -0.160212 4 Cl -0.160212 5 Cl -0.190317 6 Cl -0.190317 7 Br -0.123876 8 Br -0.123876 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.474404 2 Al 0.474404 3 Cl -0.160212 4 Cl -0.160212 5 Cl -0.190317 6 Cl -0.190317 7 Br -0.123876 8 Br -0.123876 Electronic spatial extent (au): = 2753.3340 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.4000 Tot= 0.4000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -102.8843 YY= -115.6708 ZZ= -114.4892 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.1305 YY= -4.6561 ZZ= -3.4744 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -112.8167 XYY= 0.0000 XXY= 0.0000 XXZ= -31.9318 XZZ= 0.0000 YZZ= 0.0000 YYZ= -37.8633 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -524.6390 YYYY= -3033.9038 ZZZZ= -1395.9475 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -564.6719 XXZZ= -325.5215 YYZZ= -751.7302 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 8.312368137129D+02 E-N=-7.246143690521D+03 KE= 2.329997760808D+03 Symmetry A1 KE= 1.052393429751D+03 Symmetry A2 KE= 1.119230201010D+02 Symmetry B1 KE= 4.820863672051D+02 Symmetry B2 KE= 6.835949437506D+02 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4244. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000000 -0.006273288 0.011070279 2 13 0.000000000 0.006273288 0.011070279 3 17 -0.000312230 0.000000000 0.000063467 4 17 0.000312230 0.000000000 0.000063467 5 17 0.000000000 -0.000504070 -0.000447680 6 17 0.000000000 0.000504070 -0.000447680 7 35 0.000000000 -0.007364098 -0.010686066 8 35 0.000000000 0.007364098 -0.010686066 ------------------------------------------------------------------- Cartesian Forces: Max 0.011070279 RMS 0.005251057 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012972989 RMS 0.003208354 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 --- 0.00243 0.10110 0.12730 0.12730 0.13528 Eigenvalues --- 0.13542 0.13688 0.13698 0.14740 0.14779 Eigenvalues --- 0.14934 0.15714 0.16059 0.16822 0.18093 Eigenvalues --- 0.25000 0.25542 0.25542 RFO step: Lambda=-2.70895539D-03 EMin= 2.42763168D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04379885 RMS(Int)= 0.00046878 Iteration 2 RMS(Cart)= 0.00074020 RMS(Int)= 0.00009094 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00009094 ClnCor: largest displacement from symmetrization is 1.35D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34234 0.00045 0.00000 0.00298 0.00298 4.34532 R2 4.34234 0.00045 0.00000 0.00298 0.00298 4.34532 R3 3.96150 -0.00020 0.00000 -0.00077 -0.00077 3.96073 R4 4.21201 0.01297 0.00000 0.09978 0.09978 4.31179 R5 4.34234 0.00045 0.00000 0.00298 0.00298 4.34532 R6 4.34234 0.00045 0.00000 0.00298 0.00298 4.34532 R7 3.96150 -0.00020 0.00000 -0.00077 -0.00077 3.96073 R8 4.21201 0.01297 0.00000 0.09978 0.09978 4.31179 A1 1.58211 -0.00133 0.00000 -0.00384 -0.00406 1.57805 A2 1.90216 0.00070 0.00000 0.00312 0.00316 1.90532 A3 1.92874 0.00044 0.00000 0.00150 0.00155 1.93029 A4 1.90216 0.00070 0.00000 0.00312 0.00316 1.90532 A5 1.92874 0.00044 0.00000 0.00150 0.00155 1.93029 A6 2.13891 -0.00099 0.00000 -0.00491 -0.00492 2.13400 A7 1.58211 -0.00133 0.00000 -0.00384 -0.00406 1.57805 A8 1.90216 0.00070 0.00000 0.00312 0.00316 1.90532 A9 1.92874 0.00044 0.00000 0.00150 0.00155 1.93029 A10 1.90216 0.00070 0.00000 0.00312 0.00316 1.90532 A11 1.92874 0.00044 0.00000 0.00150 0.00155 1.93029 A12 2.13891 -0.00099 0.00000 -0.00491 -0.00492 2.13400 A13 1.55653 0.00134 0.00000 0.00627 0.00599 1.56252 A14 1.55653 0.00134 0.00000 0.00627 0.00599 1.56252 D1 -0.07682 0.00005 0.00000 0.03159 0.03159 -0.04523 D2 1.84937 0.00040 0.00000 0.03393 0.03390 1.88327 D3 -2.03559 0.00005 0.00000 0.03129 0.03133 -2.00426 D4 0.07682 -0.00005 0.00000 -0.03159 -0.03159 0.04523 D5 -1.84937 -0.00040 0.00000 -0.03393 -0.03390 -1.88327 D6 2.03559 -0.00005 0.00000 -0.03129 -0.03133 2.00426 D7 0.07682 -0.00005 0.00000 -0.03159 -0.03159 0.04523 D8 -1.84937 -0.00040 0.00000 -0.03393 -0.03390 -1.88327 D9 2.03559 -0.00005 0.00000 -0.03129 -0.03133 2.00426 D10 -0.07682 0.00005 0.00000 0.03159 0.03159 -0.04523 D11 1.84937 0.00040 0.00000 0.03393 0.03390 1.88327 D12 -2.03559 0.00005 0.00000 0.03129 0.03133 -2.00426 Item Value Threshold Converged? Maximum Force 0.012973 0.000450 NO RMS Force 0.003208 0.000300 NO Maximum Displacement 0.105695 0.001800 NO RMS Displacement 0.043935 0.001200 NO Predicted change in Energy=-1.398936D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.619212 0.434791 2 13 0 0.000000 -1.619212 0.434791 3 17 0 1.631836 0.000000 0.382784 4 17 0 -1.631836 0.000000 0.382784 5 17 0 0.000000 -2.535895 2.319626 6 17 0 0.000000 2.535895 2.319626 7 35 0 0.000000 -2.821407 -1.504512 8 35 0 0.000000 2.821407 -1.504512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.238423 0.000000 3 Cl 2.299444 2.299444 0.000000 4 Cl 2.299444 2.299444 3.263673 0.000000 5 Cl 4.562621 2.095927 3.583993 3.583993 0.000000 6 Cl 2.095927 4.562621 3.583993 3.583993 5.071790 7 Br 4.845615 2.281703 3.766313 3.766313 3.834782 8 Br 2.281703 4.845615 3.766313 3.766313 6.582151 6 7 8 6 Cl 0.000000 7 Br 6.582151 0.000000 8 Br 3.834782 5.642814 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.619212 0.447775 2 13 0 0.000000 -1.619212 0.447775 3 17 0 1.631836 0.000000 0.395768 4 17 0 -1.631836 0.000000 0.395768 5 17 0 0.000000 -2.535895 2.332610 6 17 0 0.000000 2.535895 2.332610 7 35 0 0.000000 -2.821407 -1.491528 8 35 0 0.000000 2.821407 -1.491528 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5385016 0.2484772 0.1943823 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 48 symmetry adapted cartesian basis functions of A1 symmetry. There are 17 symmetry adapted cartesian basis functions of A2 symmetry. There are 26 symmetry adapted cartesian basis functions of B1 symmetry. There are 39 symmetry adapted cartesian basis functions of B2 symmetry. There are 45 symmetry adapted basis functions of A1 symmetry. There are 17 symmetry adapted basis functions of A2 symmetry. There are 25 symmetry adapted basis functions of B1 symmetry. There are 37 symmetry adapted basis functions of B2 symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 827.1449594208 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= 4228. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.38D-03 NBF= 45 17 25 37 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 45 17 25 37 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (A1) (B1) (B2) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (A2) (B1) (B2) (A1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=37734152. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41617536 A.U. after 10 cycles NFock= 10 Conv=0.26D-08 -V/T= 2.0097 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4228. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000000 0.000707256 -0.000493744 2 13 0.000000000 -0.000707256 -0.000493744 3 17 -0.000620349 0.000000000 -0.000441284 4 17 0.000620349 0.000000000 -0.000441284 5 17 0.000000000 -0.000365086 -0.000848334 6 17 0.000000000 0.000365086 -0.000848334 7 35 0.000000000 0.000940626 0.001783362 8 35 0.000000000 -0.000940626 0.001783362 ------------------------------------------------------------------- Cartesian Forces: Max 0.001783362 RMS 0.000721207 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002011347 RMS 0.000681807 Search for a local minimum. Step number 2 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.14D-03 DEPred=-1.40D-03 R= 8.12D-01 TightC=F SS= 1.41D+00 RLast= 1.81D-01 DXNew= 5.0454D-01 5.4223D-01 Trust test= 8.12D-01 RLast= 1.81D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00234 0.10140 0.12730 0.13505 0.13509 Eigenvalues --- 0.13652 0.13656 0.14184 0.14753 0.14804 Eigenvalues --- 0.14920 0.15713 0.16116 0.17580 0.18101 Eigenvalues --- 0.24799 0.25542 0.25584 RFO step: Lambda=-6.35529596D-05 EMin= 2.33673546D-03 Quartic linear search produced a step of -0.12030. Iteration 1 RMS(Cart)= 0.03225093 RMS(Int)= 0.00033555 Iteration 2 RMS(Cart)= 0.00037115 RMS(Int)= 0.00004098 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004098 ClnCor: largest displacement from symmetrization is 4.44D-12 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34532 -0.00017 -0.00036 -0.00061 -0.00097 4.34435 R2 4.34532 -0.00017 -0.00036 -0.00061 -0.00097 4.34435 R3 3.96073 -0.00060 0.00009 -0.00218 -0.00209 3.95864 R4 4.31179 -0.00201 -0.01200 -0.00078 -0.01278 4.29902 R5 4.34532 -0.00017 -0.00036 -0.00061 -0.00097 4.34435 R6 4.34532 -0.00017 -0.00036 -0.00061 -0.00097 4.34435 R7 3.96073 -0.00060 0.00009 -0.00218 -0.00209 3.95864 R8 4.31179 -0.00201 -0.01200 -0.00078 -0.01278 4.29902 A1 1.57805 -0.00055 0.00049 -0.00162 -0.00124 1.57681 A2 1.90532 0.00085 -0.00038 0.00440 0.00404 1.90936 A3 1.93029 -0.00010 -0.00019 -0.00077 -0.00094 1.92935 A4 1.90532 0.00085 -0.00038 0.00440 0.00404 1.90936 A5 1.93029 -0.00010 -0.00019 -0.00077 -0.00094 1.92935 A6 2.13400 -0.00082 0.00059 -0.00458 -0.00399 2.13001 A7 1.57805 -0.00055 0.00049 -0.00162 -0.00124 1.57681 A8 1.90532 0.00085 -0.00038 0.00440 0.00404 1.90936 A9 1.93029 -0.00010 -0.00019 -0.00077 -0.00094 1.92935 A10 1.90532 0.00085 -0.00038 0.00440 0.00404 1.90936 A11 1.93029 -0.00010 -0.00019 -0.00077 -0.00094 1.92935 A12 2.13400 -0.00082 0.00059 -0.00458 -0.00399 2.13001 A13 1.56252 0.00053 -0.00072 0.00288 0.00204 1.56456 A14 1.56252 0.00053 -0.00072 0.00288 0.00204 1.56456 D1 -0.04523 -0.00029 -0.00380 0.02783 0.02403 -0.02120 D2 1.88327 0.00052 -0.00408 0.03253 0.02844 1.91170 D3 -2.00426 0.00005 -0.00377 0.02946 0.02570 -1.97856 D4 0.04523 0.00029 0.00380 -0.02783 -0.02403 0.02120 D5 -1.88327 -0.00052 0.00408 -0.03253 -0.02844 -1.91170 D6 2.00426 -0.00005 0.00377 -0.02946 -0.02570 1.97856 D7 0.04523 0.00029 0.00380 -0.02783 -0.02403 0.02120 D8 -1.88327 -0.00052 0.00408 -0.03253 -0.02844 -1.91170 D9 2.00426 -0.00005 0.00377 -0.02946 -0.02570 1.97856 D10 -0.04523 -0.00029 -0.00380 0.02783 0.02403 -0.02120 D11 1.88327 0.00052 -0.00408 0.03253 0.02844 1.91170 D12 -2.00426 0.00005 -0.00377 0.02946 0.02570 -1.97856 Item Value Threshold Converged? Maximum Force 0.002011 0.000450 NO RMS Force 0.000682 0.000300 NO Maximum Displacement 0.082467 0.001800 NO RMS Displacement 0.032195 0.001200 NO Predicted change in Energy=-6.189410D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.620512 0.437619 2 13 0 0.000000 -1.620512 0.437619 3 17 0 1.630467 0.000000 0.413255 4 17 0 -1.630467 0.000000 0.413255 5 17 0 0.000000 -2.579534 2.300026 6 17 0 0.000000 2.579534 2.300026 7 35 0 0.000000 -2.782443 -1.518212 8 35 0 0.000000 2.782443 -1.518212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.241024 0.000000 3 Cl 2.298930 2.298930 0.000000 4 Cl 2.298930 2.298930 3.260935 0.000000 5 Cl 4.594448 2.094823 3.587803 3.587803 0.000000 6 Cl 2.094823 4.594448 3.587803 3.587803 5.159069 7 Br 4.817809 2.274941 3.759119 3.759119 3.823625 8 Br 2.274941 4.817809 3.759119 3.759119 6.582533 6 7 8 6 Cl 0.000000 7 Br 6.582533 0.000000 8 Br 3.823625 5.564886 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.620512 0.453748 2 13 0 0.000000 -1.620512 0.453748 3 17 0 1.630467 0.000000 0.429384 4 17 0 -1.630467 0.000000 0.429384 5 17 0 0.000000 -2.579534 2.316155 6 17 0 0.000000 2.579534 2.316155 7 35 0 0.000000 -2.782443 -1.502082 8 35 0 0.000000 2.782443 -1.502082 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5376203 0.2508123 0.1956444 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 48 symmetry adapted cartesian basis functions of A1 symmetry. There are 17 symmetry adapted cartesian basis functions of A2 symmetry. There are 26 symmetry adapted cartesian basis functions of B1 symmetry. There are 39 symmetry adapted cartesian basis functions of B2 symmetry. There are 45 symmetry adapted basis functions of A1 symmetry. There are 17 symmetry adapted basis functions of A2 symmetry. There are 25 symmetry adapted basis functions of B1 symmetry. There are 37 symmetry adapted basis functions of B2 symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 826.7472562718 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.41D-03 NBF= 45 17 25 37 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 45 17 25 37 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (A1) (B1) (B2) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (A2) (B2) (A1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=37734152. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41625231 A.U. after 9 cycles NFock= 9 Conv=0.50D-08 -V/T= 2.0097 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000000 -0.000121143 0.000479910 2 13 0.000000000 0.000121143 0.000479910 3 17 -0.000366533 0.000000000 -0.000301302 4 17 0.000366533 0.000000000 -0.000301302 5 17 0.000000000 -0.000297918 -0.000407557 6 17 0.000000000 0.000297918 -0.000407557 7 35 0.000000000 -0.000011636 0.000228949 8 35 0.000000000 0.000011636 0.000228949 ------------------------------------------------------------------- Cartesian Forces: Max 0.000479910 RMS 0.000254547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000569153 RMS 0.000306136 Search for a local minimum. Step number 3 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -7.69D-05 DEPred=-6.19D-05 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 9.29D-02 DXNew= 8.4853D-01 2.7883D-01 Trust test= 1.24D+00 RLast= 9.29D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00236 0.10142 0.11340 0.12730 0.13517 Eigenvalues --- 0.13517 0.13635 0.13636 0.14717 0.14743 Eigenvalues --- 0.14908 0.15713 0.15751 0.16221 0.18102 Eigenvalues --- 0.22940 0.25542 0.25618 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-9.46494411D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.49633 -0.49633 Iteration 1 RMS(Cart)= 0.02692507 RMS(Int)= 0.00024897 Iteration 2 RMS(Cart)= 0.00026512 RMS(Int)= 0.00005672 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005672 ClnCor: largest displacement from symmetrization is 6.82D-12 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34435 -0.00006 -0.00048 -0.00025 -0.00073 4.34362 R2 4.34435 -0.00006 -0.00048 -0.00025 -0.00073 4.34362 R3 3.95864 -0.00023 -0.00104 -0.00062 -0.00166 3.95698 R4 4.29902 -0.00019 -0.00634 0.00399 -0.00235 4.29667 R5 4.34435 -0.00006 -0.00048 -0.00025 -0.00073 4.34362 R6 4.34435 -0.00006 -0.00048 -0.00025 -0.00073 4.34362 R7 3.95864 -0.00023 -0.00104 -0.00062 -0.00166 3.95698 R8 4.29902 -0.00019 -0.00634 0.00399 -0.00235 4.29667 A1 1.57681 -0.00039 -0.00062 -0.00144 -0.00220 1.57461 A2 1.90936 0.00054 0.00200 0.00312 0.00514 1.91450 A3 1.92935 -0.00002 -0.00047 -0.00036 -0.00080 1.92854 A4 1.90936 0.00054 0.00200 0.00312 0.00514 1.91450 A5 1.92935 -0.00002 -0.00047 -0.00036 -0.00080 1.92854 A6 2.13001 -0.00057 -0.00198 -0.00337 -0.00535 2.12466 A7 1.57681 -0.00039 -0.00062 -0.00144 -0.00220 1.57461 A8 1.90936 0.00054 0.00200 0.00312 0.00514 1.91450 A9 1.92935 -0.00002 -0.00047 -0.00036 -0.00080 1.92854 A10 1.90936 0.00054 0.00200 0.00312 0.00514 1.91450 A11 1.92935 -0.00002 -0.00047 -0.00036 -0.00080 1.92854 A12 2.13001 -0.00057 -0.00198 -0.00337 -0.00535 2.12466 A13 1.56456 0.00039 0.00101 0.00158 0.00242 1.56698 A14 1.56456 0.00039 0.00101 0.00158 0.00242 1.56698 D1 -0.02120 -0.00020 0.01193 0.00669 0.01862 -0.00258 D2 1.91170 0.00031 0.01411 0.00991 0.02401 1.93571 D3 -1.97856 -0.00001 0.01276 0.00773 0.02051 -1.95805 D4 0.02120 0.00020 -0.01193 -0.00669 -0.01862 0.00258 D5 -1.91170 -0.00031 -0.01411 -0.00991 -0.02401 -1.93571 D6 1.97856 0.00001 -0.01276 -0.00773 -0.02051 1.95805 D7 0.02120 0.00020 -0.01193 -0.00669 -0.01862 0.00258 D8 -1.91170 -0.00031 -0.01411 -0.00991 -0.02401 -1.93571 D9 1.97856 0.00001 -0.01276 -0.00773 -0.02051 1.95805 D10 -0.02120 -0.00020 0.01193 0.00669 0.01862 -0.00258 D11 1.91170 0.00031 0.01411 0.00991 0.02401 1.93571 D12 -1.97856 -0.00001 0.01276 0.00773 0.02051 -1.95805 Item Value Threshold Converged? Maximum Force 0.000569 0.000450 NO RMS Force 0.000306 0.000300 NO Maximum Displacement 0.073901 0.001800 NO RMS Displacement 0.026885 0.001200 NO Predicted change in Energy=-1.889113D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.622212 0.441506 2 13 0 0.000000 -1.622212 0.441506 3 17 0 1.628411 0.000000 0.438544 4 17 0 -1.628411 0.000000 0.438544 5 17 0 0.000000 -2.618641 2.283172 6 17 0 0.000000 2.618641 2.283172 7 35 0 0.000000 -2.753916 -1.530535 8 35 0 0.000000 2.753916 -1.530535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.244423 0.000000 3 Cl 2.298544 2.298544 0.000000 4 Cl 2.298544 2.298544 3.256823 0.000000 5 Cl 4.623480 2.093945 3.593280 3.593280 0.000000 6 Cl 2.093945 4.623480 3.593280 3.593280 5.237282 7 Br 4.799942 2.273698 3.756734 3.756734 3.816106 8 Br 2.273698 4.799942 3.756734 3.756734 6.588530 6 7 8 6 Cl 0.000000 7 Br 6.588530 0.000000 8 Br 3.816106 5.507832 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.622212 0.460530 2 13 0 0.000000 -1.622212 0.460530 3 17 0 1.628411 0.000000 0.457568 4 17 0 -1.628411 0.000000 0.457568 5 17 0 0.000000 -2.618641 2.302196 6 17 0 0.000000 2.618641 2.302196 7 35 0 0.000000 -2.753916 -1.511511 8 35 0 0.000000 2.753916 -1.511511 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5367207 0.2521742 0.1962803 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 48 symmetry adapted cartesian basis functions of A1 symmetry. There are 17 symmetry adapted cartesian basis functions of A2 symmetry. There are 26 symmetry adapted cartesian basis functions of B1 symmetry. There are 39 symmetry adapted cartesian basis functions of B2 symmetry. There are 45 symmetry adapted basis functions of A1 symmetry. There are 17 symmetry adapted basis functions of A2 symmetry. There are 25 symmetry adapted basis functions of B1 symmetry. There are 37 symmetry adapted basis functions of B2 symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 826.0721403207 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.47D-03 NBF= 45 17 25 37 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 45 17 25 37 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (A1) (B1) (B2) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (A2) (B2) (A1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=37734152. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41627480 A.U. after 9 cycles NFock= 9 Conv=0.31D-08 -V/T= 2.0097 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000000 -0.000249726 0.000353903 2 13 0.000000000 0.000249726 0.000353903 3 17 -0.000101502 0.000000000 -0.000132814 4 17 0.000101502 0.000000000 -0.000132814 5 17 0.000000000 -0.000155676 -0.000071364 6 17 0.000000000 0.000155676 -0.000071364 7 35 0.000000000 -0.000175248 -0.000149725 8 35 0.000000000 0.000175248 -0.000149725 ------------------------------------------------------------------- Cartesian Forces: Max 0.000353903 RMS 0.000157588 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000245175 RMS 0.000123647 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= -2.25D-05 DEPred=-1.89D-05 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 7.47D-02 DXNew= 8.4853D-01 2.2410D-01 Trust test= 1.19D+00 RLast= 7.47D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00273 0.08451 0.10145 0.12730 0.13516 Eigenvalues --- 0.13516 0.13600 0.13600 0.14591 0.14740 Eigenvalues --- 0.14873 0.14896 0.15716 0.16367 0.18104 Eigenvalues --- 0.22251 0.25542 0.25708 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.64640097D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.56304 -0.83138 0.26834 Iteration 1 RMS(Cart)= 0.00289545 RMS(Int)= 0.00001825 Iteration 2 RMS(Cart)= 0.00000325 RMS(Int)= 0.00001793 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001793 ClnCor: largest displacement from symmetrization is 7.10D-12 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34362 -0.00001 -0.00015 -0.00007 -0.00022 4.34339 R2 4.34362 -0.00001 -0.00015 -0.00007 -0.00022 4.34339 R3 3.95698 0.00001 -0.00037 0.00003 -0.00034 3.95664 R4 4.29667 0.00022 0.00211 -0.00039 0.00172 4.29839 R5 4.34362 -0.00001 -0.00015 -0.00007 -0.00022 4.34339 R6 4.34362 -0.00001 -0.00015 -0.00007 -0.00022 4.34339 R7 3.95698 0.00001 -0.00037 0.00003 -0.00034 3.95664 R8 4.29667 0.00022 0.00211 -0.00039 0.00172 4.29839 A1 1.57461 -0.00013 -0.00091 -0.00015 -0.00101 1.57360 A2 1.91450 0.00020 0.00181 0.00075 0.00256 1.91706 A3 1.92854 0.00001 -0.00020 -0.00001 -0.00022 1.92832 A4 1.91450 0.00020 0.00181 0.00075 0.00256 1.91706 A5 1.92854 0.00001 -0.00020 -0.00001 -0.00022 1.92832 A6 2.12466 -0.00025 -0.00194 -0.00104 -0.00298 2.12168 A7 1.57461 -0.00013 -0.00091 -0.00015 -0.00101 1.57360 A8 1.91450 0.00020 0.00181 0.00075 0.00256 1.91706 A9 1.92854 0.00001 -0.00020 -0.00001 -0.00022 1.92832 A10 1.91450 0.00020 0.00181 0.00075 0.00256 1.91706 A11 1.92854 0.00001 -0.00020 -0.00001 -0.00022 1.92832 A12 2.12466 -0.00025 -0.00194 -0.00104 -0.00298 2.12168 A13 1.56698 0.00013 0.00082 0.00013 0.00100 1.56798 A14 1.56698 0.00013 0.00082 0.00013 0.00100 1.56798 D1 -0.00258 -0.00008 0.00403 -0.00541 -0.00137 -0.00395 D2 1.93571 0.00011 0.00589 -0.00455 0.00134 1.93706 D3 -1.95805 -0.00005 0.00465 -0.00533 -0.00069 -1.95874 D4 0.00258 0.00008 -0.00403 0.00541 0.00137 0.00395 D5 -1.93571 -0.00011 -0.00589 0.00455 -0.00134 -1.93706 D6 1.95805 0.00005 -0.00465 0.00533 0.00069 1.95874 D7 0.00258 0.00008 -0.00403 0.00541 0.00137 0.00395 D8 -1.93571 -0.00011 -0.00589 0.00455 -0.00134 -1.93706 D9 1.95805 0.00005 -0.00465 0.00533 0.00069 1.95874 D10 -0.00258 -0.00008 0.00403 -0.00541 -0.00137 -0.00395 D11 1.93571 0.00011 0.00589 -0.00455 0.00134 1.93706 D12 -1.95805 -0.00005 0.00465 -0.00533 -0.00069 -1.95874 Item Value Threshold Converged? Maximum Force 0.000245 0.000450 YES RMS Force 0.000124 0.000300 YES Maximum Displacement 0.010396 0.001800 NO RMS Displacement 0.002894 0.001200 NO Predicted change in Energy=-2.623799D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.622944 0.442700 2 13 0 0.000000 -1.622944 0.442700 3 17 0 1.627509 0.000000 0.438158 4 17 0 -1.627509 0.000000 0.438158 5 17 0 0.000000 -2.624143 2.281570 6 17 0 0.000000 2.624143 2.281570 7 35 0 0.000000 -2.755783 -1.529739 8 35 0 0.000000 2.755783 -1.529739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245889 0.000000 3 Cl 2.298425 2.298425 0.000000 4 Cl 2.298425 2.298425 3.255019 0.000000 5 Cl 4.628087 2.093763 3.596259 3.596259 0.000000 6 Cl 2.093763 4.628087 3.596259 3.596259 5.248285 7 Br 4.802475 2.274607 3.757093 3.757093 3.813582 8 Br 2.274607 4.802475 3.757093 3.757093 6.593154 6 7 8 6 Cl 0.000000 7 Br 6.593154 0.000000 8 Br 3.813582 5.511565 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.622944 0.461607 2 13 0 0.000000 -1.622944 0.461607 3 17 0 1.627509 0.000000 0.457065 4 17 0 -1.627509 0.000000 0.457065 5 17 0 0.000000 -2.624143 2.300477 6 17 0 0.000000 2.624143 2.300477 7 35 0 0.000000 -2.755783 -1.510832 8 35 0 0.000000 2.755783 -1.510832 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5373257 0.2517265 0.1960584 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 48 symmetry adapted cartesian basis functions of A1 symmetry. There are 17 symmetry adapted cartesian basis functions of A2 symmetry. There are 26 symmetry adapted cartesian basis functions of B1 symmetry. There are 39 symmetry adapted cartesian basis functions of B2 symmetry. There are 45 symmetry adapted basis functions of A1 symmetry. There are 17 symmetry adapted basis functions of A2 symmetry. There are 25 symmetry adapted basis functions of B1 symmetry. There are 37 symmetry adapted basis functions of B2 symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 825.8246840408 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.49D-03 NBF= 45 17 25 37 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 45 17 25 37 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (A1) (B1) (B2) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (A2) (B2) (A1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=37734152. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.41627822 A.U. after 7 cycles NFock= 7 Conv=0.41D-08 -V/T= 2.0097 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000000 -0.000091041 -0.000000508 2 13 0.000000000 0.000091041 -0.000000508 3 17 -0.000010875 0.000000000 -0.000014705 4 17 0.000010875 0.000000000 -0.000014705 5 17 0.000000000 -0.000046610 0.000013369 6 17 0.000000000 0.000046610 0.000013369 7 35 0.000000000 -0.000035867 0.000001844 8 35 0.000000000 0.000035867 0.000001844 ------------------------------------------------------------------- Cartesian Forces: Max 0.000091041 RMS 0.000031969 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000066074 RMS 0.000025287 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= -3.42D-06 DEPred=-2.62D-06 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 8.44D-03 DXNew= 8.4853D-01 2.5335D-02 Trust test= 1.31D+00 RLast= 8.44D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00296 0.06539 0.10143 0.12730 0.13517 Eigenvalues --- 0.13517 0.13584 0.13584 0.14581 0.14740 Eigenvalues --- 0.14821 0.14891 0.15718 0.16498 0.18103 Eigenvalues --- 0.22401 0.25542 0.25545 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-7.62931603D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.48946 -0.71142 0.31591 -0.09396 Iteration 1 RMS(Cart)= 0.00247471 RMS(Int)= 0.00000692 Iteration 2 RMS(Cart)= 0.00000232 RMS(Int)= 0.00000660 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000660 ClnCor: largest displacement from symmetrization is 4.43D-12 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34339 -0.00001 -0.00004 -0.00006 -0.00010 4.34329 R2 4.34339 -0.00001 -0.00004 -0.00006 -0.00010 4.34329 R3 3.95664 0.00003 0.00000 0.00011 0.00011 3.95675 R4 4.29839 0.00002 0.00016 0.00000 0.00016 4.29854 R5 4.34339 -0.00001 -0.00004 -0.00006 -0.00010 4.34329 R6 4.34339 -0.00001 -0.00004 -0.00006 -0.00010 4.34329 R7 3.95664 0.00003 0.00000 0.00011 0.00011 3.95675 R8 4.29839 0.00002 0.00016 0.00000 0.00016 4.29854 A1 1.57360 0.00000 -0.00012 0.00008 -0.00006 1.57354 A2 1.91706 0.00003 0.00049 -0.00003 0.00046 1.91752 A3 1.92832 0.00002 -0.00002 0.00013 0.00011 1.92843 A4 1.91706 0.00003 0.00049 -0.00003 0.00046 1.91752 A5 1.92832 0.00002 -0.00002 0.00013 0.00011 1.92843 A6 2.12168 -0.00007 -0.00065 -0.00019 -0.00084 2.12084 A7 1.57360 0.00000 -0.00012 0.00008 -0.00006 1.57354 A8 1.91706 0.00003 0.00049 -0.00003 0.00046 1.91752 A9 1.92832 0.00002 -0.00002 0.00013 0.00011 1.92843 A10 1.91706 0.00003 0.00049 -0.00003 0.00046 1.91752 A11 1.92832 0.00002 -0.00002 0.00013 0.00011 1.92843 A12 2.12168 -0.00007 -0.00065 -0.00019 -0.00084 2.12084 A13 1.56798 0.00000 0.00015 -0.00008 0.00005 1.56803 A14 1.56798 0.00000 0.00015 -0.00008 0.00005 1.56803 D1 -0.00395 -0.00001 -0.00255 0.00017 -0.00237 -0.00633 D2 1.93706 0.00002 -0.00200 0.00017 -0.00184 1.93522 D3 -1.95874 -0.00003 -0.00248 -0.00001 -0.00248 -1.96123 D4 0.00395 0.00001 0.00255 -0.00017 0.00237 0.00633 D5 -1.93706 -0.00002 0.00200 -0.00017 0.00184 -1.93522 D6 1.95874 0.00003 0.00248 0.00001 0.00248 1.96123 D7 0.00395 0.00001 0.00255 -0.00017 0.00237 0.00633 D8 -1.93706 -0.00002 0.00200 -0.00017 0.00184 -1.93522 D9 1.95874 0.00003 0.00248 0.00001 0.00248 1.96123 D10 -0.00395 -0.00001 -0.00255 0.00017 -0.00237 -0.00633 D11 1.93706 0.00002 -0.00200 0.00017 -0.00184 1.93522 D12 -1.95874 -0.00003 -0.00248 -0.00001 -0.00248 -1.96123 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.006906 0.001800 NO RMS Displacement 0.002475 0.001200 NO Predicted change in Energy=-1.650701D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.622946 0.442618 2 13 0 0.000000 -1.622946 0.442618 3 17 0 1.627423 0.000000 0.435349 4 17 0 -1.627423 0.000000 0.435349 5 17 0 0.000000 -2.622339 2.282536 6 17 0 0.000000 2.622339 2.282536 7 35 0 0.000000 -2.759437 -1.527815 8 35 0 0.000000 2.759437 -1.527815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245892 0.000000 3 Cl 2.298371 2.298371 0.000000 4 Cl 2.298371 2.298371 3.254845 0.000000 5 Cl 4.626851 2.093821 3.596841 3.596841 0.000000 6 Cl 2.093821 4.626851 3.596841 3.596841 5.244678 7 Br 4.804986 2.274691 3.757261 3.757261 3.812817 8 Br 2.274691 4.804986 3.757261 3.757261 6.594111 6 7 8 6 Cl 0.000000 7 Br 6.594111 0.000000 8 Br 3.812817 5.518875 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.622946 0.461099 2 13 0 0.000000 -1.622946 0.461099 3 17 0 1.627423 0.000000 0.453830 4 17 0 -1.627423 0.000000 0.453830 5 17 0 0.000000 -2.622339 2.301018 6 17 0 0.000000 2.622339 2.301018 7 35 0 0.000000 -2.759437 -1.509334 8 35 0 0.000000 2.759437 -1.509334 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5377768 0.2514135 0.1959254 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 48 symmetry adapted cartesian basis functions of A1 symmetry. There are 17 symmetry adapted cartesian basis functions of A2 symmetry. There are 26 symmetry adapted cartesian basis functions of B1 symmetry. There are 39 symmetry adapted cartesian basis functions of B2 symmetry. There are 45 symmetry adapted basis functions of A1 symmetry. There are 17 symmetry adapted basis functions of A2 symmetry. There are 25 symmetry adapted basis functions of B1 symmetry. There are 37 symmetry adapted basis functions of B2 symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 825.8173270112 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.49D-03 NBF= 45 17 25 37 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 45 17 25 37 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (A1) (B1) (B2) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (A2) (B2) (A1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=37734152. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.41627844 A.U. after 6 cycles NFock= 6 Conv=0.98D-08 -V/T= 2.0097 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000000 -0.000033202 -0.000027030 2 13 0.000000000 0.000033202 -0.000027030 3 17 -0.000003482 0.000000000 0.000012623 4 17 0.000003482 0.000000000 0.000012623 5 17 0.000000000 -0.000008959 0.000009252 6 17 0.000000000 0.000008959 0.000009252 7 35 0.000000000 -0.000011192 0.000005156 8 35 0.000000000 0.000011192 0.000005156 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033202 RMS 0.000013911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015874 RMS 0.000009172 Search for a local minimum. Step number 6 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -2.20D-07 DEPred=-1.65D-07 R= 1.33D+00 Trust test= 1.33D+00 RLast= 7.95D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00243 0.06302 0.10140 0.12730 0.13519 Eigenvalues --- 0.13519 0.13584 0.13584 0.14593 0.14740 Eigenvalues --- 0.14890 0.14915 0.15640 0.15718 0.18103 Eigenvalues --- 0.22339 0.25045 0.25542 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-7.56310371D-09. DidBck=F Rises=F RFO-DIIS coefs: 2.29580 -1.91420 0.89717 -0.39950 0.12073 Iteration 1 RMS(Cart)= 0.00024512 RMS(Int)= 0.00000868 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000868 ClnCor: largest displacement from symmetrization is 1.11D-11 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34329 -0.00001 -0.00008 -0.00002 -0.00009 4.34320 R2 4.34329 -0.00001 -0.00008 -0.00002 -0.00009 4.34320 R3 3.95675 0.00001 0.00015 -0.00004 0.00011 3.95686 R4 4.29854 0.00000 0.00003 0.00000 0.00003 4.29857 R5 4.34329 -0.00001 -0.00008 -0.00002 -0.00009 4.34320 R6 4.34329 -0.00001 -0.00008 -0.00002 -0.00009 4.34320 R7 3.95675 0.00001 0.00015 -0.00004 0.00011 3.95686 R8 4.29854 0.00000 0.00003 0.00000 0.00003 4.29857 A1 1.57354 0.00001 0.00008 -0.00002 0.00008 1.57362 A2 1.91752 -0.00001 -0.00004 -0.00001 -0.00006 1.91746 A3 1.92843 0.00001 0.00017 0.00003 0.00019 1.92862 A4 1.91752 -0.00001 -0.00004 -0.00001 -0.00006 1.91746 A5 1.92843 0.00001 0.00017 0.00003 0.00019 1.92862 A6 2.12084 -0.00002 -0.00025 -0.00001 -0.00026 2.12058 A7 1.57354 0.00001 0.00008 -0.00002 0.00008 1.57362 A8 1.91752 -0.00001 -0.00004 -0.00001 -0.00006 1.91746 A9 1.92843 0.00001 0.00017 0.00003 0.00019 1.92862 A10 1.91752 -0.00001 -0.00004 -0.00001 -0.00006 1.91746 A11 1.92843 0.00001 0.00017 0.00003 0.00019 1.92862 A12 2.12084 -0.00002 -0.00025 -0.00001 -0.00026 2.12058 A13 1.56803 -0.00001 -0.00013 0.00002 -0.00008 1.56795 A14 1.56803 -0.00001 -0.00013 0.00002 -0.00008 1.56795 D1 -0.00633 0.00001 0.00006 -0.00001 0.00006 -0.00627 D2 1.93522 0.00000 0.00005 -0.00003 0.00002 1.93524 D3 -1.96123 -0.00001 -0.00018 -0.00004 -0.00022 -1.96145 D4 0.00633 -0.00001 -0.00006 0.00001 -0.00006 0.00627 D5 -1.93522 0.00000 -0.00005 0.00003 -0.00002 -1.93524 D6 1.96123 0.00001 0.00018 0.00004 0.00022 1.96145 D7 0.00633 -0.00001 -0.00006 0.00001 -0.00006 0.00627 D8 -1.93522 0.00000 -0.00005 0.00003 -0.00002 -1.93524 D9 1.96123 0.00001 0.00018 0.00004 0.00022 1.96145 D10 -0.00633 0.00001 0.00006 -0.00001 0.00006 -0.00627 D11 1.93522 0.00000 0.00005 -0.00003 0.00002 1.93524 D12 -1.96123 -0.00001 -0.00018 -0.00004 -0.00022 -1.96145 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000861 0.001800 YES RMS Displacement 0.000245 0.001200 YES Predicted change in Energy=-5.654014D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.2984 -DE/DX = 0.0 ! ! R2 R(1,4) 2.2984 -DE/DX = 0.0 ! ! R3 R(1,6) 2.0938 -DE/DX = 0.0 ! ! R4 R(1,8) 2.2747 -DE/DX = 0.0 ! ! R5 R(2,3) 2.2984 -DE/DX = 0.0 ! ! R6 R(2,4) 2.2984 -DE/DX = 0.0 ! ! R7 R(2,5) 2.0938 -DE/DX = 0.0 ! ! R8 R(2,7) 2.2747 -DE/DX = 0.0 ! ! A1 A(3,1,4) 90.1572 -DE/DX = 0.0 ! ! A2 A(3,1,6) 109.8658 -DE/DX = 0.0 ! ! A3 A(3,1,8) 110.491 -DE/DX = 0.0 ! ! A4 A(4,1,6) 109.8658 -DE/DX = 0.0 ! ! A5 A(4,1,8) 110.491 -DE/DX = 0.0 ! ! A6 A(6,1,8) 121.5153 -DE/DX = 0.0 ! ! A7 A(3,2,4) 90.1572 -DE/DX = 0.0 ! ! A8 A(3,2,5) 109.8658 -DE/DX = 0.0 ! ! A9 A(3,2,7) 110.491 -DE/DX = 0.0 ! ! A10 A(4,2,5) 109.8658 -DE/DX = 0.0 ! ! A11 A(4,2,7) 110.491 -DE/DX = 0.0 ! ! A12 A(5,2,7) 121.5153 -DE/DX = 0.0 ! ! A13 A(1,3,2) 89.8416 -DE/DX = 0.0 ! ! A14 A(1,4,2) 89.8416 -DE/DX = 0.0 ! ! D1 D(4,1,3,2) -0.3624 -DE/DX = 0.0 ! ! D2 D(6,1,3,2) 110.8799 -DE/DX = 0.0 ! ! D3 D(8,1,3,2) -112.3701 -DE/DX = 0.0 ! ! D4 D(3,1,4,2) 0.3624 -DE/DX = 0.0 ! ! D5 D(6,1,4,2) -110.8799 -DE/DX = 0.0 ! ! D6 D(8,1,4,2) 112.3701 -DE/DX = 0.0 ! ! D7 D(4,2,3,1) 0.3624 -DE/DX = 0.0 ! ! D8 D(5,2,3,1) -110.8799 -DE/DX = 0.0 ! ! D9 D(7,2,3,1) 112.3701 -DE/DX = 0.0 ! ! D10 D(3,2,4,1) -0.3624 -DE/DX = 0.0 ! ! D11 D(5,2,4,1) 110.8799 -DE/DX = 0.0 ! ! D12 D(7,2,4,1) -112.3701 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.622946 0.442618 2 13 0 0.000000 -1.622946 0.442618 3 17 0 1.627423 0.000000 0.435349 4 17 0 -1.627423 0.000000 0.435349 5 17 0 0.000000 -2.622339 2.282536 6 17 0 0.000000 2.622339 2.282536 7 35 0 0.000000 -2.759437 -1.527815 8 35 0 0.000000 2.759437 -1.527815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245892 0.000000 3 Cl 2.298371 2.298371 0.000000 4 Cl 2.298371 2.298371 3.254845 0.000000 5 Cl 4.626851 2.093821 3.596841 3.596841 0.000000 6 Cl 2.093821 4.626851 3.596841 3.596841 5.244678 7 Br 4.804986 2.274691 3.757261 3.757261 3.812817 8 Br 2.274691 4.804986 3.757261 3.757261 6.594111 6 7 8 6 Cl 0.000000 7 Br 6.594111 0.000000 8 Br 3.812817 5.518875 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.622946 0.461099 2 13 0 0.000000 -1.622946 0.461099 3 17 0 1.627423 0.000000 0.453830 4 17 0 -1.627423 0.000000 0.453830 5 17 0 0.000000 -2.622339 2.301018 6 17 0 0.000000 2.622339 2.301018 7 35 0 0.000000 -2.759437 -1.509334 8 35 0 0.000000 2.759437 -1.509334 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5377768 0.2514135 0.1959254 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (A1) (B1) (B2) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (A2) (B2) (A1) Virtual (A1) (B2) (B1) (B2) (A1) (A2) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) (A1) (B1) (A2) (B1) (A2) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.59181-101.59179-101.53729-101.53728 -56.16350 Alpha occ. eigenvalues -- -56.16349 -9.52753 -9.52747 -9.47105 -9.47102 Alpha occ. eigenvalues -- -7.28550 -7.28549 -7.28462 -7.28461 -7.28119 Alpha occ. eigenvalues -- -7.28116 -7.23066 -7.23066 -7.22600 -7.22600 Alpha occ. eigenvalues -- -7.22578 -7.22578 -4.25134 -4.25132 -2.80532 Alpha occ. eigenvalues -- -2.80532 -2.80453 -2.80450 -2.80282 -2.80281 Alpha occ. eigenvalues -- -0.91060 -0.88771 -0.83724 -0.83568 -0.78013 Alpha occ. eigenvalues -- -0.77940 -0.51119 -0.50841 -0.46387 -0.43575 Alpha occ. eigenvalues -- -0.42583 -0.41234 -0.41201 -0.40139 -0.38669 Alpha occ. eigenvalues -- -0.37256 -0.35488 -0.35260 -0.35067 -0.34943 Alpha occ. eigenvalues -- -0.32291 -0.32276 -0.31971 -0.31904 Alpha virt. eigenvalues -- -0.06384 -0.04774 -0.03208 0.01407 0.01943 Alpha virt. eigenvalues -- 0.02802 0.03029 0.05137 0.08360 0.11548 Alpha virt. eigenvalues -- 0.13387 0.14620 0.14931 0.17127 0.18202 Alpha virt. eigenvalues -- 0.19684 0.27901 0.32837 0.33002 0.33488 Alpha virt. eigenvalues -- 0.33675 0.34870 0.37530 0.37708 0.37833 Alpha virt. eigenvalues -- 0.40936 0.43206 0.43773 0.47856 0.47933 Alpha virt. eigenvalues -- 0.50571 0.51291 0.52092 0.53699 0.54156 Alpha virt. eigenvalues -- 0.54392 0.55274 0.55295 0.58693 0.61774 Alpha virt. eigenvalues -- 0.61980 0.63121 0.64134 0.65058 0.65088 Alpha virt. eigenvalues -- 0.66693 0.69197 0.74001 0.79894 0.80708 Alpha virt. eigenvalues -- 0.81570 0.84440 0.84526 0.85539 0.85672 Alpha virt. eigenvalues -- 0.85760 0.86038 0.89701 0.95223 0.95319 Alpha virt. eigenvalues -- 0.97360 0.97531 1.05753 1.06500 1.09192 Alpha virt. eigenvalues -- 1.14452 1.25499 1.25840 19.16020 19.51575 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.289846 -0.043680 0.199004 0.199004 -0.004516 0.420039 2 Al -0.043680 11.289846 0.199004 0.199004 0.420039 -0.004516 3 Cl 0.199004 0.199004 16.884402 -0.050031 -0.018396 -0.018396 4 Cl 0.199004 0.199004 -0.050031 16.884402 -0.018396 -0.018396 5 Cl -0.004516 0.420039 -0.018396 -0.018396 16.823491 0.000022 6 Cl 0.420039 -0.004516 -0.018396 -0.018396 0.000022 16.823491 7 Br -0.002299 0.449308 -0.018090 -0.018090 -0.017273 -0.000003 8 Br 0.449308 -0.002299 -0.018090 -0.018090 -0.000003 -0.017273 7 8 1 Al -0.002299 0.449308 2 Al 0.449308 -0.002299 3 Cl -0.018090 -0.018090 4 Cl -0.018090 -0.018090 5 Cl -0.017273 -0.000003 6 Cl -0.000003 -0.017273 7 Br 6.755361 0.000004 8 Br 0.000004 6.755361 Mulliken charges: 1 1 Al 0.493294 2 Al 0.493294 3 Cl -0.159408 4 Cl -0.159408 5 Cl -0.184968 6 Cl -0.184968 7 Br -0.148918 8 Br -0.148918 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.493294 2 Al 0.493294 3 Cl -0.159408 4 Cl -0.159408 5 Cl -0.184968 6 Cl -0.184968 7 Br -0.148918 8 Br -0.148918 Electronic spatial extent (au): = 2831.7779 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1754 Tot= 0.1754 Quadrupole moment (field-independent basis, Debye-Ang): XX= -102.9111 YY= -116.8591 ZZ= -114.5047 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.5139 YY= -5.4342 ZZ= -3.0797 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -115.1375 XYY= 0.0000 XXY= 0.0000 XXZ= -32.7406 XZZ= 0.0000 YZZ= 0.0000 YYZ= -37.8561 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -521.4689 YYYY= -3097.4316 ZZZZ= -1428.0595 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -572.7633 XXZZ= -330.5252 YYZZ= -767.7681 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 8.258173270112D+02 E-N=-7.235060207277D+03 KE= 2.329922246712D+03 Symmetry A1 KE= 1.052370654963D+03 Symmetry A2 KE= 1.119185188465D+02 Symmetry B1 KE= 4.820986226162D+02 Symmetry B2 KE= 6.835344502864D+02 1\1\GINC-CX1-27-1-2\FOpt\RB3LYP\Gen\Al2Br2Cl4\SCAN-USER-1\12-Dec-2014\ 0\\# opt b3lyp/gen geom=connectivity pseudo=read gfinput integral=grid =ultrafine\\Al2Cl4Br2 optimisation1\\0,1\Al,0.,1.6229461287,0.44261772 01\Al,0.,-1.6229461287,0.4426177201\Cl,1.6274225779,0.,0.4353490097\Cl ,-1.6274225779,0.,0.4353490097\Cl,0.,-2.6223390708,2.2825364581\Cl,0., 2.6223390708,2.2825364581\Br,0.,-2.7594373274,-1.527815188\Br,0.,2.759 4373274,-1.527815188\\Version=ES64L-G09RevD.01\State=1-A1\HF=-2352.416 2784\RMSD=9.775e-09\RMSF=1.391e-05\Dipole=0.,0.,0.0689985\Quadrupole=6 .3298612,-4.0401767,-2.2896845,0.,0.,0.\PG=C02V [SGV(Al2Br2Cl2),SGV'(C l2)]\\@ IF YOU PERCEIVE THAT THERE ARE FOUR POSSIBLE WAYS IN WHICH A PROCEDURE CAN GO WRONG AND CIRCUMVENT THESE, THEN A FIFTH WAY WILL DEVELOP. -- MURPHY'S TWELFTH LAW Job cpu time: 0 days 0 hours 1 minutes 56.8 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Fri Dec 12 15:15:18 2014.