Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/73100/Gau-24655.inp -scrdir=/home/scan-user-1/run/73100/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 24656. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 26-Feb-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3919835.cx1b/rwf ----------------------------------------------------- # opt b3lyp/gen geom=connectivity pseudo=read gfinput ----------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,71=1,74=-5,82=7/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------------------------------- Al2Br2Cl4 Isomer 2 6-31G GEN Optimisation TF -------------------------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: Al -1.74022 0.42725 -0.00002 Al 1.74019 0.42727 0.00003 Cl -0.00003 0.39701 -1.63754 Cl 0.00001 0.39701 1.63754 Cl -2.6348 2.40235 0.00002 Cl 2.63467 2.40242 -0.00002 Br 2.95075 -1.51837 0. Br -2.95067 -1.51843 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.3897 estimate D2E/DX2 ! ! R2 R(1,4) 2.3898 estimate D2E/DX2 ! ! R3 R(1,5) 2.1683 estimate D2E/DX2 ! ! R4 R(1,8) 2.2915 estimate D2E/DX2 ! ! R5 R(2,3) 2.3898 estimate D2E/DX2 ! ! R6 R(2,4) 2.3897 estimate D2E/DX2 ! ! R7 R(2,6) 2.1683 estimate D2E/DX2 ! ! R8 R(2,7) 2.2915 estimate D2E/DX2 ! ! A1 A(3,1,4) 86.5096 estimate D2E/DX2 ! ! A2 A(3,1,5) 108.1788 estimate D2E/DX2 ! ! A3 A(3,1,8) 111.9583 estimate D2E/DX2 ! ! A4 A(4,1,5) 108.1773 estimate D2E/DX2 ! ! A5 A(4,1,8) 111.9572 estimate D2E/DX2 ! ! A6 A(5,1,8) 123.7461 estimate D2E/DX2 ! ! A7 A(3,2,4) 86.5095 estimate D2E/DX2 ! ! A8 A(3,2,6) 108.1754 estimate D2E/DX2 ! ! A9 A(3,2,7) 111.9589 estimate D2E/DX2 ! ! A10 A(4,2,6) 108.1773 estimate D2E/DX2 ! ! A11 A(4,2,7) 111.9598 estimate D2E/DX2 ! ! A12 A(6,2,7) 123.7462 estimate D2E/DX2 ! ! A13 A(1,3,2) 93.472 estimate D2E/DX2 ! ! A14 A(1,4,2) 93.4721 estimate D2E/DX2 ! ! D1 D(4,1,3,2) -1.453 estimate D2E/DX2 ! ! D2 D(5,1,3,2) 106.5417 estimate D2E/DX2 ! ! D3 D(8,1,3,2) -113.7445 estimate D2E/DX2 ! ! D4 D(3,1,4,2) 1.453 estimate D2E/DX2 ! ! D5 D(5,1,4,2) -106.5432 estimate D2E/DX2 ! ! D6 D(8,1,4,2) 113.7456 estimate D2E/DX2 ! ! D7 D(4,2,3,1) 1.453 estimate D2E/DX2 ! ! D8 D(6,2,3,1) -106.5414 estimate D2E/DX2 ! ! D9 D(7,2,3,1) 113.7474 estimate D2E/DX2 ! ! D10 D(3,2,4,1) -1.453 estimate D2E/DX2 ! ! D11 D(6,2,4,1) 106.5396 estimate D2E/DX2 ! ! D12 D(7,2,4,1) -113.7464 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 -1.740217 0.427246 -0.000023 2 13 0 1.740192 0.427265 0.000025 3 17 0 -0.000034 0.397011 -1.637543 4 17 0 0.000006 0.397006 1.637542 5 17 0 -2.634803 2.402349 0.000020 6 17 0 2.634672 2.402420 -0.000018 7 35 0 2.950752 -1.518367 -0.000003 8 35 0 -2.950666 -1.518432 0.000002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.480409 0.000000 3 Cl 2.389691 2.389755 0.000000 4 Cl 2.389751 2.389691 3.275085 0.000000 5 Cl 2.168252 4.800160 3.693914 3.693927 0.000000 6 Cl 4.800101 2.168255 3.693891 3.693880 5.269475 7 Br 5.078445 2.291493 3.880380 3.880349 6.824254 8 Br 2.291473 5.078374 3.880297 3.880323 3.933484 6 7 8 6 Cl 0.000000 7 Br 3.933507 0.000000 8 Br 6.824154 5.901418 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.740217 0.427246 0.000023 2 13 0 -1.740192 0.427265 -0.000025 3 17 0 0.000034 0.397011 1.637543 4 17 0 -0.000006 0.397006 -1.637542 5 17 0 2.634803 2.402349 -0.000020 6 17 0 -2.634672 2.402419 0.000018 7 35 0 -2.950752 -1.518368 0.000003 8 35 0 2.950666 -1.518432 -0.000002 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5184847 0.2286071 0.1798291 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 124 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 800.1466353183 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 694 LenP2D= 4150. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T NBF= 124 NBsUse= 124 1.00D-06 NBFU= 124 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. 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. Keep R1 ints in memory in canonical form, NReq=37523836. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.40721545 A.U. after 12 cycles Convg = 0.4845D-08 -V/T = 2.0099 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.58477-101.58475-101.53681-101.53681 -56.17715 Alpha occ. eigenvalues -- -56.17713 -9.51866 -9.51861 -9.46921 -9.46919 Alpha occ. eigenvalues -- -7.27712 -7.27710 -7.27562 -7.27561 -7.27246 Alpha occ. eigenvalues -- -7.27244 -7.22923 -7.22923 -7.22413 -7.22413 Alpha occ. eigenvalues -- -7.22390 -7.22390 -4.26130 -4.26128 -2.81565 Alpha occ. eigenvalues -- -2.81565 -2.81449 -2.81448 -2.81274 -2.81274 Alpha occ. eigenvalues -- -0.89204 -0.87198 -0.82884 -0.82767 -0.78591 Alpha occ. eigenvalues -- -0.78532 -0.50159 -0.49122 -0.44819 -0.42598 Alpha occ. eigenvalues -- -0.41854 -0.40651 -0.39525 -0.38966 -0.38847 Alpha occ. eigenvalues -- -0.37366 -0.34929 -0.34760 -0.34525 -0.34509 Alpha occ. eigenvalues -- -0.32867 -0.32832 -0.32570 -0.32414 Alpha virt. eigenvalues -- -0.08854 -0.07126 -0.04762 0.00069 0.00836 Alpha virt. eigenvalues -- 0.01227 0.03105 0.04139 0.08116 0.12118 Alpha virt. eigenvalues -- 0.12614 0.14559 0.15112 0.17014 0.17723 Alpha virt. eigenvalues -- 0.19109 0.29631 0.32543 0.33782 0.34366 Alpha virt. eigenvalues -- 0.34384 0.35968 0.37340 0.37666 0.39317 Alpha virt. eigenvalues -- 0.42378 0.42500 0.45376 0.48165 0.48212 Alpha virt. eigenvalues -- 0.50388 0.50410 0.51391 0.53177 0.53294 Alpha virt. eigenvalues -- 0.53395 0.54586 0.57862 0.58705 0.60043 Alpha virt. eigenvalues -- 0.60749 0.60879 0.62169 0.63090 0.63622 Alpha virt. eigenvalues -- 0.65626 0.68655 0.75929 0.80815 0.81014 Alpha virt. eigenvalues -- 0.82423 0.84616 0.84746 0.85364 0.85858 Alpha virt. eigenvalues -- 0.85880 0.86046 0.87773 0.92966 0.93098 Alpha virt. eigenvalues -- 0.94974 0.95670 1.02080 1.03470 1.05888 Alpha virt. eigenvalues -- 1.09789 1.20992 1.21545 19.08841 19.38873 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.234835 -0.029611 0.180714 0.180692 0.390193 -0.002961 2 Al -0.029611 11.234835 0.180691 0.180713 -0.002962 0.390190 3 Cl 0.180714 0.180691 16.992233 -0.047833 -0.015688 -0.015688 4 Cl 0.180692 0.180713 -0.047833 16.992231 -0.015687 -0.015689 5 Cl 0.390193 -0.002962 -0.015688 -0.015687 16.882475 0.000017 6 Cl -0.002961 0.390190 -0.015688 -0.015689 0.000017 16.882484 7 Br -0.002052 0.435088 -0.014110 -0.014111 -0.000001 -0.013551 8 Br 0.435094 -0.002052 -0.014113 -0.014112 -0.013551 -0.000001 7 8 1 Al -0.002052 0.435094 2 Al 0.435088 -0.002052 3 Cl -0.014110 -0.014113 4 Cl -0.014111 -0.014112 5 Cl -0.000001 -0.013551 6 Cl -0.013551 -0.000001 7 Br 6.750833 0.000005 8 Br 0.000005 6.750824 Mulliken atomic charges: 1 1 Al 0.613096 2 Al 0.613107 3 Cl -0.246206 4 Cl -0.246204 5 Cl -0.224797 6 Cl -0.224801 7 Br -0.142101 8 Br -0.142095 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.613096 2 Al 0.613107 3 Cl -0.246206 4 Cl -0.246204 5 Cl -0.224797 6 Cl -0.224801 7 Br -0.142101 8 Br -0.142095 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 2986.9597 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.7080 Z= 0.0000 Tot= 0.7080 Quadrupole moment (field-independent basis, Debye-Ang): XX= -115.5320 YY= -115.9600 ZZ= -104.7182 XY= 0.0001 XZ= 0.0003 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.4619 YY= -3.8899 ZZ= 7.3519 XY= 0.0001 XZ= 0.0003 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0031 YYY= -121.1988 ZZZ= 0.0000 XYY= -0.0007 XXY= -42.6928 XXZ= 0.0000 XZZ= -0.0009 YZZ= -34.1470 YYZ= 0.0000 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3372.1934 YYYY= -1500.4561 ZZZZ= -539.4696 XXXY= -0.0017 XXXZ= 0.0015 YYYX= 0.0001 YYYZ= 0.0000 ZZZX= -0.0006 ZZZY= -0.0001 XXYY= -830.9793 XXZZ= -617.6022 YYZZ= -345.0676 XXYZ= 0.0000 YYXZ= -0.0006 ZZXY= -0.0007 N-N= 8.001466353183D+02 E-N=-7.183499687758D+03 KE= 2.329426195798D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 694 LenP2D= 4150. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.009692187 0.015949650 0.000001360 2 13 -0.009691095 0.015948561 -0.000001783 3 17 0.000001358 -0.001114809 0.012119354 4 17 -0.000000678 -0.001114703 -0.012119023 5 17 0.007907417 -0.020607892 -0.000000435 6 17 -0.007905554 -0.020609006 0.000000508 7 35 -0.003554259 0.005776086 0.000000011 8 35 0.003550625 0.005772112 0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.020609006 RMS 0.009262829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022034922 RMS 0.007264857 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 --- 0.00231 0.10954 0.11012 0.11012 0.11815 Eigenvalues --- 0.11821 0.12477 0.12485 0.12642 0.12814 Eigenvalues --- 0.12825 0.13147 0.16356 0.17712 0.18078 Eigenvalues --- 0.20746 0.20746 0.25000 RFO step: Lambda=-1.03537088D-02 EMin= 2.31375293D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05722897 RMS(Int)= 0.00029919 Iteration 2 RMS(Cart)= 0.00042608 RMS(Int)= 0.00005909 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00005909 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.51586 -0.01185 0.00000 -0.09213 -0.09213 4.42373 R2 4.51597 -0.01185 0.00000 -0.09215 -0.09215 4.42382 R3 4.09740 -0.02203 0.00000 -0.10116 -0.10116 3.99624 R4 4.33026 -0.00678 0.00000 -0.05625 -0.05625 4.27401 R5 4.51598 -0.01185 0.00000 -0.09216 -0.09216 4.42383 R6 4.51586 -0.01185 0.00000 -0.09213 -0.09213 4.42373 R7 4.09741 -0.02203 0.00000 -0.10116 -0.10116 3.99625 R8 4.33029 -0.00678 0.00000 -0.05630 -0.05630 4.27400 A1 1.50988 0.00567 0.00000 0.02397 0.02394 1.53382 A2 1.88808 0.00083 0.00000 0.00643 0.00631 1.89439 A3 1.95404 -0.00190 0.00000 -0.00737 -0.00738 1.94666 A4 1.88805 0.00083 0.00000 0.00643 0.00631 1.89436 A5 1.95402 -0.00190 0.00000 -0.00737 -0.00738 1.94664 A6 2.15978 -0.00125 0.00000 -0.01043 -0.01046 2.14931 A7 1.50988 0.00567 0.00000 0.02398 0.02394 1.53382 A8 1.88802 0.00084 0.00000 0.00644 0.00632 1.89434 A9 1.95405 -0.00190 0.00000 -0.00738 -0.00739 1.94666 A10 1.88805 0.00084 0.00000 0.00643 0.00632 1.89437 A11 1.95407 -0.00190 0.00000 -0.00738 -0.00739 1.94668 A12 2.15978 -0.00125 0.00000 -0.01044 -0.01046 2.14932 A13 1.63139 -0.00569 0.00000 -0.02397 -0.02394 1.60746 A14 1.63140 -0.00569 0.00000 -0.02397 -0.02394 1.60746 D1 -0.02536 -0.00083 0.00000 0.00026 0.00017 -0.02519 D2 1.85950 0.00192 0.00000 0.01510 0.01519 1.87469 D3 -1.98522 -0.00092 0.00000 -0.00088 -0.00087 -1.98608 D4 0.02536 0.00083 0.00000 -0.00026 -0.00017 0.02519 D5 -1.85953 -0.00192 0.00000 -0.01510 -0.01519 -1.87471 D6 1.98523 0.00092 0.00000 0.00088 0.00087 1.98610 D7 0.02536 0.00083 0.00000 -0.00026 -0.00017 0.02519 D8 -1.85950 -0.00193 0.00000 -0.01511 -0.01519 -1.87469 D9 1.98527 0.00092 0.00000 0.00087 0.00086 1.98613 D10 -0.02536 -0.00083 0.00000 0.00026 0.00017 -0.02519 D11 1.85947 0.00193 0.00000 0.01511 0.01520 1.87466 D12 -1.98525 -0.00092 0.00000 -0.00087 -0.00086 -1.98611 Item Value Threshold Converged? Maximum Force 0.022035 0.000450 NO RMS Force 0.007265 0.000300 NO Maximum Displacement 0.148386 0.001800 NO RMS Displacement 0.057142 0.001200 NO Predicted change in Energy=-5.512367D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.685384 0.437383 -0.000021 2 13 0 1.685361 0.437409 0.000022 3 17 0 -0.000026 0.407930 -1.624425 4 17 0 0.000002 0.407926 1.624425 5 17 0 -2.585900 2.350786 0.000019 6 17 0 2.585789 2.350857 -0.000017 7 35 0 2.872230 -1.487854 -0.000006 8 35 0 -2.872169 -1.487939 0.000005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.370745 0.000000 3 Cl 2.340938 2.340988 0.000000 4 Cl 2.340986 2.340938 3.248850 0.000000 5 Cl 2.114720 4.680244 3.619427 3.619432 0.000000 6 Cl 4.680203 2.114722 3.619407 3.619404 5.171689 7 Br 4.947563 2.261702 3.805600 3.805581 6.672806 8 Br 2.261707 4.947529 3.805561 3.805576 3.849384 6 7 8 6 Cl 0.000000 7 Br 3.849383 0.000000 8 Br 6.672754 5.744398 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.685378 0.431195 0.000021 2 13 0 -1.685367 0.431194 -0.000022 3 17 0 0.000020 0.401729 1.624425 4 17 0 -0.000008 0.401724 -1.624425 5 17 0 2.585878 2.344606 -0.000019 6 17 0 -2.585811 2.344634 0.000017 7 35 0 -2.872220 -1.494079 0.000006 8 35 0 2.872178 -1.494117 -0.000005 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5367900 0.2397943 0.1885785 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 124 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 816.9415989311 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= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 698 LenP2D= 4194. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T NBF= 124 NBsUse= 124 1.00D-06 NBFU= 124 Initial guess read from the read-write file. 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=37523822. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41442125 A.U. after 11 cycles Convg = 0.9480D-08 -V/T = 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 698 LenP2D= 4194. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.010257658 0.009536965 0.000001753 2 13 -0.010258640 0.009539589 -0.000002006 3 17 0.000001445 -0.001099224 0.005136852 4 17 -0.000001371 -0.001099150 -0.005136634 5 17 0.001867101 -0.006711943 -0.000000255 6 17 -0.001866284 -0.006712425 0.000000299 7 35 0.001118637 -0.001727352 0.000000008 8 35 -0.001118546 -0.001726458 -0.000000018 ------------------------------------------------------------------- Cartesian Forces: Max 0.010258640 RMS 0.004800817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006868195 RMS 0.003071037 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= -7.21D-03 DEPred=-5.51D-03 R= 1.31D+00 SS= 1.41D+00 RLast= 2.54D-01 DXNew= 5.0454D-01 7.6236D-01 Trust test= 1.31D+00 RLast= 2.54D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.07759 0.10666 0.11012 0.11816 Eigenvalues --- 0.12455 0.12675 0.12831 0.12842 0.13078 Eigenvalues --- 0.13126 0.13181 0.15903 0.16929 0.17949 Eigenvalues --- 0.19927 0.20746 0.24835 RFO step: Lambda=-1.25700930D-03 EMin= 2.31327363D-03 Quartic linear search produced a step of 0.50170. Iteration 1 RMS(Cart)= 0.04021868 RMS(Int)= 0.00038166 Iteration 2 RMS(Cart)= 0.00038515 RMS(Int)= 0.00012989 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00012989 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.42373 -0.00574 -0.04622 -0.02743 -0.07365 4.35008 R2 4.42382 -0.00574 -0.04623 -0.02745 -0.07368 4.35014 R3 3.99624 -0.00687 -0.05075 -0.00517 -0.05592 3.94032 R4 4.27401 0.00206 -0.02822 0.05539 0.02717 4.30118 R5 4.42383 -0.00574 -0.04623 -0.02745 -0.07369 4.35014 R6 4.42373 -0.00574 -0.04622 -0.02743 -0.07365 4.35008 R7 3.99625 -0.00687 -0.05075 -0.00517 -0.05592 3.94032 R8 4.27400 0.00206 -0.02824 0.05542 0.02718 4.30118 A1 1.53382 0.00384 0.01201 0.01530 0.02723 1.56105 A2 1.89439 0.00086 0.00317 0.00668 0.00959 1.90398 A3 1.94666 -0.00143 -0.00370 -0.00598 -0.00970 1.93696 A4 1.89436 0.00086 0.00317 0.00668 0.00960 1.90396 A5 1.94664 -0.00143 -0.00370 -0.00598 -0.00969 1.93695 A6 2.14931 -0.00112 -0.00525 -0.00882 -0.01411 2.13520 A7 1.53382 0.00384 0.01201 0.01530 0.02723 1.56105 A8 1.89434 0.00086 0.00317 0.00669 0.00961 1.90395 A9 1.94666 -0.00143 -0.00371 -0.00598 -0.00970 1.93696 A10 1.89437 0.00086 0.00317 0.00668 0.00960 1.90397 A11 1.94668 -0.00143 -0.00371 -0.00598 -0.00971 1.93697 A12 2.14932 -0.00112 -0.00525 -0.00882 -0.01411 2.13520 A13 1.60746 -0.00386 -0.01201 -0.01527 -0.02721 1.58024 A14 1.60746 -0.00386 -0.01201 -0.01528 -0.02721 1.58024 D1 -0.02519 -0.00075 0.00008 0.00091 0.00080 -0.02440 D2 1.87469 0.00154 0.00762 0.01371 0.02151 1.89620 D3 -1.98608 -0.00061 -0.00044 0.00181 0.00139 -1.98469 D4 0.02519 0.00075 -0.00008 -0.00091 -0.00080 0.02440 D5 -1.87471 -0.00154 -0.00762 -0.01370 -0.02151 -1.89622 D6 1.98610 0.00061 0.00044 -0.00182 -0.00139 1.98471 D7 0.02519 0.00075 -0.00008 -0.00091 -0.00080 0.02440 D8 -1.87469 -0.00154 -0.00762 -0.01371 -0.02152 -1.89621 D9 1.98613 0.00061 0.00043 -0.00182 -0.00141 1.98472 D10 -0.02519 -0.00075 0.00008 0.00091 0.00080 -0.02440 D11 1.87466 0.00154 0.00762 0.01371 0.02152 1.89619 D12 -1.98611 -0.00061 -0.00043 0.00182 0.00140 -1.98470 Item Value Threshold Converged? Maximum Force 0.006868 0.000450 NO RMS Force 0.003071 0.000300 NO Maximum Displacement 0.106407 0.001800 NO RMS Displacement 0.040179 0.001200 NO Predicted change in Energy=-1.800096D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.635428 0.453735 -0.000015 2 13 0 1.635402 0.453773 0.000015 3 17 0 -0.000019 0.425676 -1.619796 4 17 0 -0.000006 0.425673 1.619796 5 17 0 -2.563256 2.321057 0.000017 6 17 0 2.563157 2.321134 -0.000014 7 35 0 2.815921 -1.492234 -0.000009 8 35 0 -2.815870 -1.492317 0.000007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.270830 0.000000 3 Cl 2.301964 2.301995 0.000000 4 Cl 2.301994 2.301964 3.239592 0.000000 5 Cl 2.085128 4.595158 3.575814 3.575810 0.000000 6 Cl 4.595138 2.085129 3.575797 3.575802 5.126412 7 Br 4.858117 2.276086 3.772480 3.772477 6.593689 8 Br 2.276085 4.858095 3.772463 3.772464 3.821732 6 7 8 6 Cl 0.000000 7 Br 3.821735 0.000000 8 Br 6.593659 5.631791 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.635419 0.449311 0.000015 2 13 0 -1.635411 0.449313 -0.000015 3 17 0 0.000011 0.421234 1.619796 4 17 0 -0.000002 0.421230 -1.619796 5 17 0 2.563226 2.316643 -0.000017 6 17 0 -2.563186 2.316664 0.000014 7 35 0 -2.815909 -1.496707 0.000009 8 35 0 2.815882 -1.496728 -0.000007 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5407823 0.2478747 0.1939003 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 124 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 827.3117612947 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= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4232. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T NBF= 124 NBsUse= 124 1.00D-06 NBFU= 124 Initial guess read from the read-write file. 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=37523822. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41608876 A.U. after 11 cycles Convg = 0.8021D-08 -V/T = 2.0096 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4232. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.003251391 -0.002006941 0.000001651 2 13 -0.003251118 -0.002006293 -0.000001699 3 17 0.000001157 -0.000924817 -0.000646844 4 17 -0.000000971 -0.000924780 0.000646884 5 17 -0.002126945 0.002327495 -0.000000182 6 17 0.002127080 0.002327217 0.000000204 7 35 -0.000329554 0.000604271 0.000000144 8 35 0.000328959 0.000603847 -0.000000158 ------------------------------------------------------------------- Cartesian Forces: Max 0.003251391 RMS 0.001480003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003030809 RMS 0.001074052 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -1.67D-03 DEPred=-1.80D-03 R= 9.26D-01 SS= 1.41D+00 RLast= 1.88D-01 DXNew= 8.4853D-01 5.6452D-01 Trust test= 9.26D-01 RLast= 1.88D-01 DXMaxT set to 5.65D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.07875 0.10325 0.11012 0.11817 Eigenvalues --- 0.12441 0.12707 0.13083 0.13269 0.13280 Eigenvalues --- 0.13459 0.13464 0.15435 0.16550 0.17803 Eigenvalues --- 0.20746 0.22581 0.25511 RFO step: Lambda=-2.12791012D-04 EMin= 2.31239178D-03 Quartic linear search produced a step of 0.00685. Iteration 1 RMS(Cart)= 0.02731914 RMS(Int)= 0.00026299 Iteration 2 RMS(Cart)= 0.00027592 RMS(Int)= 0.00002561 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00002561 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.35008 -0.00028 -0.00050 -0.00632 -0.00683 4.34325 R2 4.35014 -0.00028 -0.00050 -0.00634 -0.00684 4.34329 R3 3.94032 0.00303 -0.00038 0.01075 0.01037 3.95069 R4 4.30118 -0.00069 0.00019 -0.00700 -0.00681 4.29436 R5 4.35014 -0.00028 -0.00050 -0.00634 -0.00685 4.34330 R6 4.35008 -0.00028 -0.00050 -0.00632 -0.00683 4.34325 R7 3.94032 0.00303 -0.00038 0.01075 0.01037 3.95069 R8 4.30118 -0.00069 0.00019 -0.00701 -0.00682 4.29436 A1 1.56105 0.00140 0.00019 0.00794 0.00806 1.56911 A2 1.90398 0.00084 0.00007 0.00583 0.00587 1.90985 A3 1.93696 -0.00078 -0.00007 -0.00430 -0.00436 1.93261 A4 1.90396 0.00084 0.00007 0.00583 0.00587 1.90983 A5 1.93695 -0.00078 -0.00007 -0.00430 -0.00435 1.93259 A6 2.13520 -0.00084 -0.00010 -0.00653 -0.00662 2.12858 A7 1.56105 0.00140 0.00019 0.00794 0.00806 1.56911 A8 1.90395 0.00084 0.00007 0.00584 0.00588 1.90983 A9 1.93696 -0.00078 -0.00007 -0.00430 -0.00436 1.93260 A10 1.90397 0.00084 0.00007 0.00583 0.00587 1.90984 A11 1.93697 -0.00078 -0.00007 -0.00430 -0.00436 1.93261 A12 2.13520 -0.00084 -0.00010 -0.00653 -0.00663 2.12858 A13 1.58024 -0.00142 -0.00019 -0.00756 -0.00780 1.57244 A14 1.58024 -0.00142 -0.00019 -0.00756 -0.00780 1.57244 D1 -0.02440 -0.00058 0.00001 0.01530 0.01527 -0.00912 D2 1.89620 0.00092 0.00015 0.02508 0.02525 1.92145 D3 -1.98469 -0.00020 0.00001 0.01731 0.01733 -1.96736 D4 0.02440 0.00058 -0.00001 -0.01530 -0.01527 0.00912 D5 -1.89622 -0.00092 -0.00015 -0.02507 -0.02524 -1.92146 D6 1.98471 0.00020 -0.00001 -0.01732 -0.01734 1.96737 D7 0.02440 0.00058 -0.00001 -0.01530 -0.01527 0.00912 D8 -1.89621 -0.00092 -0.00015 -0.02508 -0.02525 -1.92146 D9 1.98472 0.00020 -0.00001 -0.01732 -0.01734 1.96738 D10 -0.02440 -0.00058 0.00001 0.01530 0.01527 -0.00912 D11 1.89619 0.00093 0.00015 0.02508 0.02525 1.92144 D12 -1.98470 -0.00020 0.00001 0.01732 0.01734 -1.96737 Item Value Threshold Converged? Maximum Force 0.003031 0.000450 NO RMS Force 0.001074 0.000300 NO Maximum Displacement 0.075807 0.001800 NO RMS Displacement 0.027409 0.001200 NO Predicted change in Energy=-1.074845D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.626534 0.456856 -0.000010 2 13 0 1.626509 0.456899 0.000011 3 17 0 -0.000018 0.446397 -1.623818 4 17 0 -0.000008 0.446394 1.623818 5 17 0 -2.597135 2.308505 0.000015 6 17 0 2.597043 2.308585 -0.000012 7 35 0 2.775806 -1.503525 -0.000009 8 35 0 -2.775762 -1.503612 0.000007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.253043 0.000000 3 Cl 2.298350 2.298373 0.000000 4 Cl 2.298373 2.298351 3.247635 0.000000 5 Cl 2.090615 4.611682 3.584592 3.584587 0.000000 6 Cl 4.611670 2.090616 3.584580 3.584585 5.194177 7 Br 4.819097 2.272477 3.760870 3.760869 6.587873 8 Br 2.272479 4.819086 3.760864 3.760863 3.816300 6 7 8 6 Cl 0.000000 7 Br 3.816299 0.000000 8 Br 6.587858 5.551568 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.626523 0.455067 0.000010 2 13 0 -1.626520 0.455067 -0.000011 3 17 0 0.000007 0.444586 1.623818 4 17 0 -0.000003 0.444583 -1.623818 5 17 0 2.597099 2.306730 -0.000015 6 17 0 -2.597079 2.306739 0.000012 7 35 0 -2.775790 -1.505374 0.000009 8 35 0 2.775777 -1.505385 -0.000007 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5387699 0.2508057 0.1955631 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 124 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 826.9431541284 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= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 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 NBF= 124 NBsUse= 124 1.00D-06 NBFU= 124 Initial guess read from the read-write file. 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=37523808. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41623148 A.U. after 10 cycles Convg = 0.7897D-08 -V/T = 2.0096 1 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=0 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 0.001421100 -0.000007478 0.000001280 2 13 -0.001421295 -0.000006424 -0.000001286 3 17 0.000000745 -0.000495463 -0.000543136 4 17 -0.000000723 -0.000495437 0.000543142 5 17 -0.000956885 0.000841373 -0.000000183 6 17 0.000956964 0.000841212 0.000000196 7 35 0.000260812 -0.000339109 0.000000124 8 35 -0.000260719 -0.000338672 -0.000000136 ------------------------------------------------------------------- Cartesian Forces: Max 0.001421295 RMS 0.000603231 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001189449 RMS 0.000461450 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 Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.43D-04 DEPred=-1.07D-04 R= 1.33D+00 SS= 1.41D+00 RLast= 7.57D-02 DXNew= 9.4940D-01 2.2716D-01 Trust test= 1.33D+00 RLast= 7.57D-02 DXMaxT set to 5.65D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00232 0.07123 0.10218 0.11012 0.11821 Eigenvalues --- 0.12517 0.12704 0.13086 0.13413 0.13413 Eigenvalues --- 0.13546 0.13547 0.14158 0.16333 0.17754 Eigenvalues --- 0.19493 0.20746 0.24049 RFO step: Lambda=-2.42565072D-05 EMin= 2.32428192D-03 Quartic linear search produced a step of 0.51720. Iteration 1 RMS(Cart)= 0.01162967 RMS(Int)= 0.00006461 Iteration 2 RMS(Cart)= 0.00007130 RMS(Int)= 0.00002147 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002147 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34325 0.00012 -0.00353 0.00183 -0.00171 4.34155 R2 4.34329 0.00012 -0.00354 0.00182 -0.00172 4.34157 R3 3.95069 0.00119 0.00536 0.00146 0.00682 3.95751 R4 4.29436 0.00042 -0.00352 0.00704 0.00351 4.29788 R5 4.34330 0.00012 -0.00354 0.00182 -0.00172 4.34157 R6 4.34325 0.00012 -0.00353 0.00183 -0.00171 4.34155 R7 3.95069 0.00119 0.00536 0.00146 0.00682 3.95751 R8 4.29436 0.00042 -0.00353 0.00704 0.00352 4.29787 A1 1.56911 0.00050 0.00417 0.00101 0.00514 1.57425 A2 1.90985 0.00047 0.00304 0.00213 0.00513 1.91498 A3 1.93261 -0.00033 -0.00225 -0.00095 -0.00320 1.92941 A4 1.90983 0.00047 0.00304 0.00213 0.00513 1.91497 A5 1.93259 -0.00033 -0.00225 -0.00095 -0.00320 1.92940 A6 2.12858 -0.00048 -0.00343 -0.00232 -0.00575 2.12283 A7 1.56911 0.00050 0.00417 0.00101 0.00514 1.57425 A8 1.90983 0.00047 0.00304 0.00213 0.00514 1.91496 A9 1.93260 -0.00033 -0.00225 -0.00095 -0.00320 1.92940 A10 1.90984 0.00047 0.00304 0.00213 0.00513 1.91498 A11 1.93261 -0.00033 -0.00226 -0.00095 -0.00320 1.92941 A12 2.12858 -0.00048 -0.00343 -0.00232 -0.00575 2.12283 A13 1.57244 -0.00050 -0.00404 -0.00106 -0.00511 1.56732 A14 1.57244 -0.00050 -0.00404 -0.00106 -0.00511 1.56732 D1 -0.00912 -0.00031 0.00790 -0.00500 0.00287 -0.00625 D2 1.92145 0.00044 0.01306 -0.00207 0.01102 1.93246 D3 -1.96736 -0.00011 0.00896 -0.00424 0.00472 -1.96264 D4 0.00912 0.00031 -0.00790 0.00500 -0.00287 0.00625 D5 -1.92146 -0.00044 -0.01306 0.00207 -0.01101 -1.93248 D6 1.96737 0.00011 -0.00897 0.00424 -0.00473 1.96265 D7 0.00912 0.00031 -0.00790 0.00500 -0.00287 0.00625 D8 -1.92146 -0.00044 -0.01306 0.00207 -0.01102 -1.93247 D9 1.96738 0.00011 -0.00897 0.00424 -0.00473 1.96265 D10 -0.00912 -0.00031 0.00790 -0.00500 0.00287 -0.00625 D11 1.92144 0.00044 0.01306 -0.00207 0.01102 1.93246 D12 -1.96737 -0.00011 0.00897 -0.00424 0.00473 -1.96264 Item Value Threshold Converged? Maximum Force 0.001189 0.000450 NO RMS Force 0.000461 0.000300 NO Maximum Displacement 0.033145 0.001800 NO RMS Displacement 0.011671 0.001200 NO Predicted change in Energy=-3.088749D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.621736 0.459927 -0.000005 2 13 0 1.621711 0.459975 0.000005 3 17 0 -0.000017 0.452769 -1.627347 4 17 0 -0.000008 0.452767 1.627347 5 17 0 -2.614669 2.303799 0.000012 6 17 0 2.614582 2.303881 -0.000009 7 35 0 2.761287 -1.508266 -0.000009 8 35 0 -2.761247 -1.508353 0.000007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.243446 0.000000 3 Cl 2.297448 2.297461 0.000000 4 Cl 2.297461 2.297448 3.254694 0.000000 5 Cl 2.094225 4.620238 3.593190 3.593187 0.000000 6 Cl 4.620233 2.094226 3.593184 3.593188 5.229252 7 Br 4.804651 2.274337 3.757484 3.757485 6.590353 8 Br 2.274338 4.804647 3.757482 3.757481 3.814969 6 7 8 6 Cl 0.000000 7 Br 3.814969 0.000000 8 Br 6.590346 5.522534 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.621724 0.459331 0.000005 2 13 0 -1.621722 0.459331 -0.000005 3 17 0 0.000005 0.452149 1.627347 4 17 0 -0.000003 0.452146 -1.627347 5 17 0 2.614630 2.303217 -0.000012 6 17 0 -2.614621 2.303222 0.000009 7 35 0 -2.761270 -1.508928 0.000009 8 35 0 2.761264 -1.508932 -0.000007 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5376020 0.2515965 0.1960107 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 124 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 826.2245109259 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= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 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 NBF= 124 NBsUse= 124 1.00D-06 NBFU= 124 Initial guess read from the read-write file. 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=37523808. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41626462 A.U. after 9 cycles Convg = 0.7028D-08 -V/T = 2.0097 1 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=0 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 -0.000102839 0.000282621 0.000000787 2 13 0.000102828 0.000282921 -0.000000777 3 17 0.000000427 -0.000131580 -0.000098732 4 17 -0.000000387 -0.000131567 0.000098723 5 17 -0.000077462 -0.000127020 -0.000000130 6 17 0.000077498 -0.000127122 0.000000135 7 35 0.000052153 -0.000024129 0.000000088 8 35 -0.000052219 -0.000024124 -0.000000095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000282921 RMS 0.000109182 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000166287 RMS 0.000097710 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 Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.31D-05 DEPred=-3.09D-05 R= 1.07D+00 SS= 1.41D+00 RLast= 3.25D-02 DXNew= 9.4940D-01 9.7435D-02 Trust test= 1.07D+00 RLast= 3.25D-02 DXMaxT set to 5.65D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00234 0.06939 0.10140 0.10999 0.11012 Eigenvalues --- 0.11821 0.12704 0.13077 0.13514 0.13514 Eigenvalues --- 0.13600 0.13600 0.13665 0.16292 0.17720 Eigenvalues --- 0.20221 0.20746 0.25394 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-8.20534356D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.08045 -0.08045 Iteration 1 RMS(Cart)= 0.00138084 RMS(Int)= 0.00000130 Iteration 2 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000106 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.34155 0.00012 -0.00014 0.00101 0.00087 4.34242 R2 4.34157 0.00012 -0.00014 0.00100 0.00086 4.34243 R3 3.95751 -0.00008 0.00055 -0.00054 0.00001 3.95752 R4 4.29788 0.00005 0.00028 0.00005 0.00033 4.29821 R5 4.34157 0.00012 -0.00014 0.00100 0.00086 4.34243 R6 4.34155 0.00012 -0.00014 0.00101 0.00087 4.34242 R7 3.95751 -0.00008 0.00055 -0.00054 0.00000 3.95752 R8 4.29787 0.00005 0.00028 0.00005 0.00033 4.29821 A1 1.57425 -0.00009 0.00041 -0.00045 -0.00004 1.57421 A2 1.91498 0.00017 0.00041 0.00080 0.00121 1.91619 A3 1.92941 -0.00003 -0.00026 -0.00016 -0.00042 1.92899 A4 1.91497 0.00017 0.00041 0.00080 0.00121 1.91618 A5 1.92940 -0.00003 -0.00026 -0.00016 -0.00042 1.92898 A6 2.12283 -0.00016 -0.00046 -0.00072 -0.00118 2.12165 A7 1.57425 -0.00009 0.00041 -0.00045 -0.00004 1.57421 A8 1.91496 0.00017 0.00041 0.00080 0.00122 1.91618 A9 1.92940 -0.00003 -0.00026 -0.00016 -0.00042 1.92898 A10 1.91498 0.00017 0.00041 0.00080 0.00121 1.91619 A11 1.92941 -0.00003 -0.00026 -0.00016 -0.00042 1.92899 A12 2.12283 -0.00016 -0.00046 -0.00072 -0.00118 2.12165 A13 1.56732 0.00009 -0.00041 0.00043 0.00002 1.56735 A14 1.56732 0.00009 -0.00041 0.00043 0.00002 1.56735 D1 -0.00625 -0.00008 0.00023 -0.00209 -0.00186 -0.00811 D2 1.93246 0.00008 0.00089 -0.00129 -0.00040 1.93207 D3 -1.96264 -0.00001 0.00038 -0.00171 -0.00133 -1.96397 D4 0.00625 0.00008 -0.00023 0.00209 0.00186 0.00811 D5 -1.93248 -0.00008 -0.00089 0.00129 0.00040 -1.93207 D6 1.96265 0.00001 -0.00038 0.00171 0.00133 1.96397 D7 0.00625 0.00008 -0.00023 0.00209 0.00186 0.00811 D8 -1.93247 -0.00008 -0.00089 0.00129 0.00040 -1.93207 D9 1.96265 0.00001 -0.00038 0.00171 0.00133 1.96398 D10 -0.00625 -0.00008 0.00023 -0.00209 -0.00186 -0.00811 D11 1.93246 0.00008 0.00089 -0.00129 -0.00040 1.93206 D12 -1.96264 -0.00001 0.00038 -0.00171 -0.00133 -1.96397 Item Value Threshold Converged? Maximum Force 0.000166 0.000450 YES RMS Force 0.000098 0.000300 YES Maximum Displacement 0.003293 0.001800 NO RMS Displacement 0.001381 0.001200 NO Predicted change in Energy=-1.110539D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.622078 0.460436 -0.000002 2 13 0 1.622053 0.460486 0.000003 3 17 0 -0.000017 0.451141 -1.627642 4 17 0 -0.000008 0.451139 1.627642 5 17 0 -2.615964 2.303798 0.000011 6 17 0 2.615878 2.303881 -0.000008 7 35 0 2.763028 -1.507148 -0.000009 8 35 0 -2.762989 -1.507236 0.000007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.244131 0.000000 3 Cl 2.297908 2.297917 0.000000 4 Cl 2.297917 2.297908 3.255284 0.000000 5 Cl 2.094228 4.621534 3.595103 3.595101 0.000000 6 Cl 4.621532 2.094228 3.595100 3.595102 5.231841 7 Br 4.806303 2.274514 3.757460 3.757460 6.592182 8 Br 2.274514 4.806301 3.757459 3.757458 3.813869 6 7 8 6 Cl 0.000000 7 Br 3.813869 0.000000 8 Br 6.592179 5.526017 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.622066 0.459621 0.000002 2 13 0 -1.622065 0.459621 -0.000003 3 17 0 0.000005 0.450301 1.627642 4 17 0 -0.000004 0.450298 -1.627642 5 17 0 2.615923 2.302998 -0.000011 6 17 0 -2.615918 2.303000 0.000008 7 35 0 -2.763010 -1.508032 0.000009 8 35 0 2.763007 -1.508034 -0.000007 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5379063 0.2513313 0.1959002 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 124 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 826.0415875445 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= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 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 NBF= 124 NBsUse= 124 1.00D-06 NBFU= 124 Initial guess read from the read-write file. 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Keep R1 ints in memory in canonical form, NReq=37523808. SCF Done: E(RB3LYP) = -2352.41626618 A.U. after 7 cycles Convg = 0.3466D-08 -V/T = 2.0097 1 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=0 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 -0.000084872 0.000174095 0.000000566 2 13 0.000084836 0.000174305 -0.000000561 3 17 0.000000304 -0.000052014 0.000029189 4 17 -0.000000293 -0.000052005 -0.000029193 5 17 -0.000004746 -0.000117498 -0.000000091 6 17 0.000004773 -0.000117542 0.000000095 7 35 0.000024911 -0.000004700 0.000000063 8 35 -0.000024913 -0.000004639 -0.000000068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000174305 RMS 0.000068056 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000101199 RMS 0.000057597 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 Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.56D-06 DEPred=-1.11D-06 R= 1.40D+00 SS= 1.41D+00 RLast= 5.84D-03 DXNew= 9.4940D-01 1.7528D-02 Trust test= 1.40D+00 RLast= 5.84D-03 DXMaxT set to 5.65D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00235 0.06297 0.08399 0.10135 0.11012 Eigenvalues --- 0.11821 0.12702 0.13076 0.13521 0.13521 Eigenvalues --- 0.13597 0.13598 0.13659 0.16208 0.17717 Eigenvalues --- 0.20537 0.20746 0.22895 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-3.21194638D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.88245 -0.93961 0.05716 Iteration 1 RMS(Cart)= 0.00126065 RMS(Int)= 0.00000094 Iteration 2 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000076 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.34242 0.00003 0.00086 -0.00037 0.00049 4.34291 R2 4.34243 0.00003 0.00086 -0.00038 0.00048 4.34292 R3 3.95752 -0.00010 -0.00039 -0.00025 -0.00063 3.95689 R4 4.29821 0.00002 0.00009 0.00016 0.00025 4.29846 R5 4.34243 0.00003 0.00086 -0.00038 0.00048 4.34292 R6 4.34242 0.00003 0.00086 -0.00037 0.00049 4.34291 R7 3.95752 -0.00010 -0.00039 -0.00025 -0.00063 3.95689 R8 4.29821 0.00002 0.00009 0.00016 0.00025 4.29846 A1 1.57421 -0.00010 -0.00033 -0.00022 -0.00055 1.57367 A2 1.91619 0.00008 0.00078 0.00029 0.00106 1.91725 A3 1.92899 0.00000 -0.00019 -0.00003 -0.00022 1.92877 A4 1.91618 0.00008 0.00078 0.00029 0.00107 1.91725 A5 1.92898 0.00000 -0.00019 -0.00003 -0.00021 1.92877 A6 2.12165 -0.00008 -0.00071 -0.00027 -0.00099 2.12066 A7 1.57421 -0.00010 -0.00033 -0.00022 -0.00055 1.57367 A8 1.91618 0.00008 0.00078 0.00029 0.00107 1.91725 A9 1.92898 0.00000 -0.00019 -0.00003 -0.00021 1.92877 A10 1.91619 0.00008 0.00078 0.00029 0.00107 1.91725 A11 1.92899 0.00000 -0.00019 -0.00003 -0.00022 1.92877 A12 2.12165 -0.00008 -0.00071 -0.00027 -0.00099 2.12066 A13 1.56735 0.00010 0.00031 0.00023 0.00054 1.56789 A14 1.56735 0.00010 0.00031 0.00023 0.00054 1.56789 D1 -0.00811 -0.00003 -0.00181 0.00120 -0.00060 -0.00872 D2 1.93207 0.00003 -0.00098 0.00146 0.00048 1.93255 D3 -1.96397 0.00000 -0.00144 0.00132 -0.00012 -1.96409 D4 0.00811 0.00003 0.00181 -0.00120 0.00060 0.00872 D5 -1.93207 -0.00003 0.00098 -0.00146 -0.00048 -1.93255 D6 1.96397 0.00000 0.00144 -0.00132 0.00012 1.96409 D7 0.00811 0.00003 0.00181 -0.00120 0.00060 0.00872 D8 -1.93207 -0.00003 0.00098 -0.00146 -0.00048 -1.93255 D9 1.96398 0.00000 0.00144 -0.00132 0.00012 1.96409 D10 -0.00811 -0.00003 -0.00181 0.00120 -0.00060 -0.00872 D11 1.93206 0.00003 -0.00098 0.00147 0.00048 1.93255 D12 -1.96397 0.00000 -0.00144 0.00132 -0.00012 -1.96409 Item Value Threshold Converged? Maximum Force 0.000101 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.004514 0.001800 NO RMS Displacement 0.001260 0.001200 NO Predicted change in Energy=-4.928067D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.622701 0.460989 0.000001 2 13 0 1.622675 0.461040 -0.000001 3 17 0 -0.000017 0.450998 -1.627382 4 17 0 -0.000008 0.450996 1.627382 5 17 0 -2.618351 2.303018 0.000009 6 17 0 2.618266 2.303101 -0.000006 7 35 0 2.763603 -1.506778 -0.000008 8 35 0 -2.763565 -1.506866 0.000006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245376 0.000000 3 Cl 2.298169 2.298173 0.000000 4 Cl 2.298173 2.298169 3.254764 0.000000 5 Cl 2.093893 4.623763 3.596394 3.596393 0.000000 6 Cl 4.623763 2.093893 3.596393 3.596394 5.236617 7 Br 4.807470 2.274648 3.757502 3.757502 6.593934 8 Br 2.274648 4.807469 3.757502 3.757502 3.812650 6 7 8 6 Cl 0.000000 7 Br 3.812650 0.000000 8 Br 6.593933 5.527168 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.622688 0.460119 -0.000001 2 13 0 -1.622688 0.460120 0.000001 3 17 0 0.000004 0.450103 1.627382 4 17 0 -0.000004 0.450101 -1.627382 5 17 0 2.618309 2.302164 -0.000009 6 17 0 -2.618308 2.302165 0.000006 7 35 0 -2.763584 -1.507716 0.000008 8 35 0 2.763584 -1.507717 -0.000006 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5381731 0.2511532 0.1958184 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 124 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 825.9176640017 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= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 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 NBF= 124 NBsUse= 124 1.00D-06 NBFU= 124 Initial guess read from the read-write file. 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Keep R1 ints in memory in canonical form, NReq=37523808. SCF Done: E(RB3LYP) = -2352.41626677 A.U. after 7 cycles Convg = 0.2173D-08 -V/T = 2.0097 1 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=0 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 -0.000007288 0.000003747 0.000000279 2 13 0.000007294 0.000003758 -0.000000280 3 17 0.000000153 0.000002633 0.000047727 4 17 -0.000000149 0.000002636 -0.000047727 5 17 0.000000086 -0.000013382 -0.000000044 6 17 -0.000000079 -0.000013390 0.000000045 7 35 0.000003358 0.000007008 0.000000032 8 35 -0.000003376 0.000006989 -0.000000033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047727 RMS 0.000014696 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000039896 RMS 0.000016145 Search for a local minimum. Step number 7 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -5.92D-07 DEPred=-4.93D-07 R= 1.20D+00 Trust test= 1.20D+00 RLast= 3.49D-03 DXMaxT set to 5.65D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00240 0.06147 0.08402 0.10137 0.11012 Eigenvalues --- 0.11821 0.12700 0.13077 0.13519 0.13520 Eigenvalues --- 0.13588 0.13588 0.13694 0.15843 0.17556 Eigenvalues --- 0.17717 0.20746 0.21125 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-2.14568045D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.40889 -0.69501 0.29147 -0.00535 Iteration 1 RMS(Cart)= 0.00042381 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.34291 -0.00001 -0.00006 -0.00001 -0.00006 4.34285 R2 4.34292 -0.00001 -0.00006 -0.00001 -0.00007 4.34285 R3 3.95689 -0.00001 -0.00022 0.00012 -0.00010 3.95678 R4 4.29846 0.00000 0.00003 -0.00005 -0.00002 4.29844 R5 4.34292 -0.00001 -0.00006 -0.00001 -0.00007 4.34285 R6 4.34291 -0.00001 -0.00006 -0.00001 -0.00006 4.34285 R7 3.95689 -0.00001 -0.00022 0.00012 -0.00010 3.95678 R8 4.29846 0.00000 0.00003 -0.00005 -0.00002 4.29844 A1 1.57367 -0.00004 -0.00019 -0.00009 -0.00028 1.57339 A2 1.91725 0.00001 0.00012 0.00001 0.00013 1.91738 A3 1.92877 0.00001 0.00001 0.00005 0.00006 1.92883 A4 1.91725 0.00001 0.00012 0.00001 0.00013 1.91738 A5 1.92877 0.00001 0.00002 0.00005 0.00006 1.92883 A6 2.12066 -0.00001 -0.00010 -0.00003 -0.00013 2.12053 A7 1.57367 -0.00004 -0.00019 -0.00009 -0.00028 1.57339 A8 1.91725 0.00001 0.00012 0.00001 0.00013 1.91738 A9 1.92877 0.00001 0.00002 0.00005 0.00006 1.92883 A10 1.91725 0.00001 0.00012 0.00001 0.00013 1.91738 A11 1.92877 0.00001 0.00001 0.00005 0.00006 1.92883 A12 2.12066 -0.00001 -0.00010 -0.00003 -0.00013 2.12053 A13 1.56789 0.00004 0.00019 0.00009 0.00028 1.56817 A14 1.56789 0.00004 0.00019 0.00009 0.00028 1.56817 D1 -0.00872 0.00000 0.00030 -0.00005 0.00025 -0.00847 D2 1.93255 0.00000 0.00037 -0.00007 0.00030 1.93285 D3 -1.96409 0.00000 0.00036 -0.00007 0.00029 -1.96380 D4 0.00872 0.00000 -0.00030 0.00005 -0.00025 0.00847 D5 -1.93255 0.00000 -0.00037 0.00007 -0.00030 -1.93285 D6 1.96409 0.00000 -0.00036 0.00007 -0.00029 1.96380 D7 0.00872 0.00000 -0.00030 0.00005 -0.00025 0.00847 D8 -1.93255 0.00000 -0.00037 0.00007 -0.00030 -1.93285 D9 1.96409 0.00000 -0.00036 0.00007 -0.00029 1.96380 D10 -0.00872 0.00000 0.00030 -0.00005 0.00025 -0.00847 D11 1.93255 0.00000 0.00037 -0.00007 0.00030 1.93285 D12 -1.96409 0.00000 0.00036 -0.00007 0.00029 -1.96380 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.001360 0.001800 YES RMS Displacement 0.000424 0.001200 YES Predicted change in Energy=-2.577362D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.2982 -DE/DX = 0.0 ! ! R2 R(1,4) 2.2982 -DE/DX = 0.0 ! ! R3 R(1,5) 2.0939 -DE/DX = 0.0 ! ! R4 R(1,8) 2.2746 -DE/DX = 0.0 ! ! R5 R(2,3) 2.2982 -DE/DX = 0.0 ! ! R6 R(2,4) 2.2982 -DE/DX = 0.0 ! ! R7 R(2,6) 2.0939 -DE/DX = 0.0 ! ! R8 R(2,7) 2.2746 -DE/DX = 0.0 ! ! A1 A(3,1,4) 90.1644 -DE/DX = 0.0 ! ! A2 A(3,1,5) 109.8506 -DE/DX = 0.0 ! ! A3 A(3,1,8) 110.5105 -DE/DX = 0.0 ! ! A4 A(4,1,5) 109.8503 -DE/DX = 0.0 ! ! A5 A(4,1,8) 110.5103 -DE/DX = 0.0 ! ! A6 A(5,1,8) 121.5049 -DE/DX = 0.0 ! ! A7 A(3,2,4) 90.1644 -DE/DX = 0.0 ! ! A8 A(3,2,6) 109.8503 -DE/DX = 0.0 ! ! A9 A(3,2,7) 110.5103 -DE/DX = 0.0 ! ! A10 A(4,2,6) 109.8505 -DE/DX = 0.0 ! ! A11 A(4,2,7) 110.5105 -DE/DX = 0.0 ! ! A12 A(6,2,7) 121.5049 -DE/DX = 0.0 ! ! A13 A(1,3,2) 89.8334 -DE/DX = 0.0 ! ! A14 A(1,4,2) 89.8334 -DE/DX = 0.0 ! ! D1 D(4,1,3,2) -0.4995 -DE/DX = 0.0 ! ! D2 D(5,1,3,2) 110.7268 -DE/DX = 0.0 ! ! D3 D(8,1,3,2) -112.534 -DE/DX = 0.0 ! ! D4 D(3,1,4,2) 0.4995 -DE/DX = 0.0 ! ! D5 D(5,1,4,2) -110.727 -DE/DX = 0.0 ! ! D6 D(8,1,4,2) 112.5341 -DE/DX = 0.0 ! ! D7 D(4,2,3,1) 0.4995 -DE/DX = 0.0 ! ! D8 D(6,2,3,1) -110.727 -DE/DX = 0.0 ! ! D9 D(7,2,3,1) 112.5342 -DE/DX = 0.0 ! ! D10 D(3,2,4,1) -0.4995 -DE/DX = 0.0 ! ! D11 D(6,2,4,1) 110.7268 -DE/DX = 0.0 ! ! D12 D(7,2,4,1) -112.534 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.622701 0.460989 0.000001 2 13 0 1.622675 0.461040 -0.000001 3 17 0 -0.000017 0.450998 -1.627382 4 17 0 -0.000008 0.450996 1.627382 5 17 0 -2.618351 2.303018 0.000009 6 17 0 2.618266 2.303101 -0.000006 7 35 0 2.763603 -1.506778 -0.000008 8 35 0 -2.763565 -1.506866 0.000006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245376 0.000000 3 Cl 2.298169 2.298173 0.000000 4 Cl 2.298173 2.298169 3.254764 0.000000 5 Cl 2.093893 4.623763 3.596394 3.596393 0.000000 6 Cl 4.623763 2.093893 3.596393 3.596394 5.236617 7 Br 4.807470 2.274648 3.757502 3.757502 6.593934 8 Br 2.274648 4.807469 3.757502 3.757502 3.812650 6 7 8 6 Cl 0.000000 7 Br 3.812650 0.000000 8 Br 6.593933 5.527168 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.622688 0.460119 -0.000001 2 13 0 -1.622688 0.460120 0.000001 3 17 0 0.000004 0.450103 1.627382 4 17 0 -0.000004 0.450101 -1.627382 5 17 0 2.618309 2.302164 -0.000009 6 17 0 -2.618308 2.302165 0.000006 7 35 0 -2.763584 -1.507716 0.000008 8 35 0 2.763584 -1.507717 -0.000006 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5381731 0.2511532 0.1958184 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.59182-101.59180-101.53726-101.53725 -56.16349 Alpha occ. eigenvalues -- -56.16347 -9.52755 -9.52749 -9.47102 -9.47099 Alpha occ. eigenvalues -- -7.28552 -7.28551 -7.28464 -7.28463 -7.28121 Alpha occ. eigenvalues -- -7.28118 -7.23063 -7.23063 -7.22597 -7.22597 Alpha occ. eigenvalues -- -7.22575 -7.22575 -4.25132 -4.25131 -2.80531 Alpha occ. eigenvalues -- -2.80531 -2.80452 -2.80449 -2.80281 -2.80280 Alpha occ. eigenvalues -- -0.91065 -0.88775 -0.83720 -0.83564 -0.78016 Alpha occ. eigenvalues -- -0.77942 -0.51121 -0.50846 -0.46391 -0.43578 Alpha occ. eigenvalues -- -0.42581 -0.41239 -0.41200 -0.40141 -0.38668 Alpha occ. eigenvalues -- -0.37258 -0.35483 -0.35258 -0.35064 -0.34940 Alpha occ. eigenvalues -- -0.32294 -0.32277 -0.31974 -0.31904 Alpha virt. eigenvalues -- -0.06381 -0.04771 -0.03207 0.01409 0.01948 Alpha virt. eigenvalues -- 0.02804 0.03032 0.05137 0.08363 0.11545 Alpha virt. eigenvalues -- 0.13386 0.14620 0.14934 0.17131 0.18199 Alpha virt. eigenvalues -- 0.19677 0.27897 0.32835 0.32999 0.33493 Alpha virt. eigenvalues -- 0.33675 0.34870 0.37523 0.37702 0.37835 Alpha virt. eigenvalues -- 0.40931 0.43209 0.43771 0.47850 0.47932 Alpha virt. eigenvalues -- 0.50577 0.51283 0.52097 0.53703 0.54153 Alpha virt. eigenvalues -- 0.54403 0.55281 0.55282 0.58692 0.61769 Alpha virt. eigenvalues -- 0.61979 0.63109 0.64140 0.65058 0.65091 Alpha virt. eigenvalues -- 0.66712 0.69180 0.74053 0.79896 0.80704 Alpha virt. eigenvalues -- 0.81570 0.84440 0.84530 0.85543 0.85674 Alpha virt. eigenvalues -- 0.85769 0.86033 0.89704 0.95223 0.95323 Alpha virt. eigenvalues -- 0.97356 0.97543 1.05750 1.06516 1.09200 Alpha virt. eigenvalues -- 1.14462 1.25497 1.25846 19.15926 19.51545 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.290016 -0.043770 0.199053 0.199051 0.420041 -0.004527 2 Al -0.043770 11.290016 0.199051 0.199053 -0.004527 0.420041 3 Cl 0.199053 0.199051 16.884077 -0.050030 -0.018413 -0.018413 4 Cl 0.199051 0.199053 -0.050030 16.884077 -0.018413 -0.018413 5 Cl 0.420041 -0.004527 -0.018413 -0.018413 16.823619 0.000022 6 Cl -0.004527 0.420041 -0.018413 -0.018413 0.000022 16.823619 7 Br -0.002331 0.449384 -0.018075 -0.018075 -0.000003 -0.017278 8 Br 0.449384 -0.002331 -0.018075 -0.018075 -0.017278 -0.000003 7 8 1 Al -0.002331 0.449384 2 Al 0.449384 -0.002331 3 Cl -0.018075 -0.018075 4 Cl -0.018075 -0.018075 5 Cl -0.000003 -0.017278 6 Cl -0.017278 -0.000003 7 Br 6.755235 0.000005 8 Br 0.000005 6.755235 Mulliken atomic charges: 1 1 Al 0.493083 2 Al 0.493083 3 Cl -0.159174 4 Cl -0.159174 5 Cl -0.185047 6 Cl -0.185047 7 Br -0.148862 8 Br -0.148862 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.493083 2 Al 0.493083 3 Cl -0.159174 4 Cl -0.159174 5 Cl -0.185047 6 Cl -0.185047 7 Br -0.148862 8 Br -0.148862 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 2830.1782 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1658 Z= 0.0000 Tot= 0.1658 Quadrupole moment (field-independent basis, Debye-Ang): XX= -116.8676 YY= -114.5133 ZZ= -102.9068 XY= 0.0000 XZ= 0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4384 YY= -3.0841 ZZ= 8.5225 XY= 0.0000 XZ= 0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -115.0413 ZZZ= 0.0001 XYY= 0.0000 XXY= -37.7953 XXZ= 0.0000 XZZ= 0.0000 YZZ= -32.7087 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3098.3720 YYYY= -1427.4330 ZZZZ= -521.4153 XXXY= 0.0000 XXXZ= 0.0036 YYYX= 0.0000 YYYZ= 0.0003 ZZZX= 0.0031 ZZZY= 0.0003 XXYY= -767.7587 XXZZ= -572.9178 YYZZ= -330.4043 XXYZ= 0.0001 YYXZ= 0.0010 ZZXY= 0.0000 N-N= 8.259176640017D+02 E-N=-7.235261394279D+03 KE= 2.329922822427D+03 1\1\GINC-CX1-7-36-2\FOpt\RB3LYP\Gen\Al2Br2Cl4\SCAN-USER-1\26-Feb-2013\ 0\\# opt b3lyp/gen geom=connectivity pseudo=read gfinput\\Al2Br2Cl4 Is omer 2 6-31G GEN Optimisation TF\\0,1\Al,-1.6227009132,0.4609887386,0. 000001123\Al,1.6226753382,0.4610401793,-0.0000005794\Cl,-0.0000168168, 0.450998144,-1.6273818036\Cl,-0.0000084639,0.4509958129,1.6273823317\C l,-2.6183511266,2.3030175337,0.0000093911\Cl,2.6182663705,2.3031009968 ,-0.0000063576\Br,2.7636026939,-1.5067777037,-0.0000084492\Br,-2.76356 50821,-1.5068657015,0.000006344\\Version=EM64L-G09RevC.01\State=1-A\HF =-2352.4162668\RMSD=2.173e-09\RMSF=1.470e-05\Dipole=-0.000001,0.065226 4,0.\Quadrupole=-4.0433061,-2.2929325,6.3362386,-0.0000295,0.0000538,- 0.0000058\PG=C01 [X(Al2Br2Cl4)]\\@ The impersonal hand of government can never replace the helping hand of a neighbor. -- Hubert H. Humphrey Job cpu time: 0 days 0 hours 4 minutes 13.2 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 26 13:50:44 2013.