Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/72846/Gau-29629.inp -scrdir=/home/scan-user-1/run/72846/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 29630. 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 25-Feb-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3909219.cx1b/rwf ----------------------------------------------------- # opt b3lyp/gen geom=connectivity gfinput pseudo=read ----------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(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; --------------------- Isomer 3 Optimisation --------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: Br 3.24243 0.79041 0. Br -3.24243 -0.7904 0. Cl 0. -0.00001 -1.63517 Cl 0. 0. 1.63517 Cl 1.71046 -2.68411 0.00001 Cl -1.71045 2.68411 -0.00001 Al -1.49894 0.59791 0. Al 1.49894 -0.59791 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,8) 2.2287 estimate D2E/DX2 ! ! R2 R(2,7) 2.2287 estimate D2E/DX2 ! ! R3 R(3,7) 2.2974 estimate D2E/DX2 ! ! R4 R(3,8) 2.2974 estimate D2E/DX2 ! ! R5 R(4,7) 2.2974 estimate D2E/DX2 ! ! R6 R(4,8) 2.2974 estimate D2E/DX2 ! ! R7 R(5,8) 2.0969 estimate D2E/DX2 ! ! R8 R(6,7) 2.0969 estimate D2E/DX2 ! ! A1 A(7,3,8) 89.2459 estimate D2E/DX2 ! ! A2 A(7,4,8) 89.2459 estimate D2E/DX2 ! ! A3 A(2,7,3) 110.3821 estimate D2E/DX2 ! ! A4 A(2,7,4) 110.3824 estimate D2E/DX2 ! ! A5 A(2,7,6) 122.7405 estimate D2E/DX2 ! ! A6 A(3,7,4) 90.7541 estimate D2E/DX2 ! ! A7 A(3,7,6) 108.9496 estimate D2E/DX2 ! ! A8 A(4,7,6) 108.9499 estimate D2E/DX2 ! ! A9 A(1,8,3) 110.3824 estimate D2E/DX2 ! ! A10 A(1,8,4) 110.3821 estimate D2E/DX2 ! ! A11 A(1,8,5) 122.7405 estimate D2E/DX2 ! ! A12 A(3,8,4) 90.7541 estimate D2E/DX2 ! ! A13 A(3,8,5) 108.9499 estimate D2E/DX2 ! ! A14 A(4,8,5) 108.9496 estimate D2E/DX2 ! ! D1 D(8,3,7,2) -112.1152 estimate D2E/DX2 ! ! D2 D(8,3,7,4) -0.0001 estimate D2E/DX2 ! ! D3 D(8,3,7,6) 110.3587 estimate D2E/DX2 ! ! D4 D(7,3,8,1) -112.1148 estimate D2E/DX2 ! ! D5 D(7,3,8,4) 0.0001 estimate D2E/DX2 ! ! D6 D(7,3,8,5) 110.3585 estimate D2E/DX2 ! ! D7 D(8,4,7,2) 112.115 estimate D2E/DX2 ! ! D8 D(8,4,7,3) 0.0001 estimate D2E/DX2 ! ! D9 D(8,4,7,6) -110.3584 estimate D2E/DX2 ! ! D10 D(7,4,8,1) 112.1151 estimate D2E/DX2 ! ! D11 D(7,4,8,3) -0.0001 estimate D2E/DX2 ! ! D12 D(7,4,8,5) -110.3588 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 35 0 3.242426 0.790405 0.000004 2 35 0 -3.242427 -0.790403 -0.000004 3 17 0 0.000002 -0.000005 -1.635171 4 17 0 -0.000003 0.000002 1.635171 5 17 0 1.710457 -2.684113 0.000010 6 17 0 -1.710454 2.684113 -0.000010 7 13 0 -1.498941 0.597908 0.000001 8 13 0 1.498941 -0.597909 -0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 6.674749 0.000000 3 Cl 3.716431 3.716429 0.000000 4 Cl 3.716430 3.716430 3.270342 0.000000 5 Cl 3.797263 5.302565 3.578255 3.578254 0.000000 6 Cl 5.302561 3.797263 3.578254 3.578255 6.365570 7 Al 4.745273 2.228711 2.297415 2.297409 4.590414 8 Al 2.228712 4.745274 2.297409 2.297416 2.096899 6 7 8 6 Cl 0.000000 7 Al 2.096900 0.000000 8 Al 4.590412 3.227580 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 35 0 3.242426 0.790405 0.000004 2 35 0 -3.242427 -0.790403 -0.000004 3 17 0 0.000002 -0.000005 -1.635171 4 17 0 -0.000003 0.000002 1.635171 5 17 0 1.710457 -2.684113 0.000010 6 17 0 -1.710454 2.684113 -0.000010 7 13 0 -1.498941 0.597908 0.000001 8 13 0 1.498941 -0.597909 -0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6255780 0.2325562 0.1938539 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 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 2 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 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 13 No pseudopotential on this center. 8 13 No pseudopotential on this center. ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 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 **** 2 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 **** 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 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 **** 8 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 **** 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 827.6581226671 Hartrees. Warning! Br atom 1 may be hypervalent but has no d functions. Warning! Br atom 2 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= 4243. 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=37524068. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41511898 A.U. after 12 cycles Convg = 0.6896D-08 -V/T = 2.0096 ********************************************************************** 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 -- -101.58906-101.58904-101.53480-101.53479 -56.15955 Alpha occ. eigenvalues -- -56.15953 -9.52483 -9.52477 -9.46855 -9.46853 Alpha occ. eigenvalues -- -7.28273 -7.28272 -7.28199 -7.28198 -7.27848 Alpha occ. eigenvalues -- -7.27845 -7.22814 -7.22814 -7.22350 -7.22350 Alpha occ. eigenvalues -- -7.22331 -7.22330 -4.24828 -4.24827 -2.80214 Alpha occ. eigenvalues -- -2.80214 -2.80152 -2.80149 -2.79978 -2.79977 Alpha occ. eigenvalues -- -0.90816 -0.88552 -0.83495 -0.83306 -0.78599 Alpha occ. eigenvalues -- -0.78484 -0.50874 -0.50701 -0.46186 -0.43216 Alpha occ. eigenvalues -- -0.42851 -0.41131 -0.40726 -0.39968 -0.39084 Alpha occ. eigenvalues -- -0.37294 -0.35460 -0.35167 -0.34806 -0.34569 Alpha occ. eigenvalues -- -0.32960 -0.32356 -0.32349 -0.32129 Alpha virt. eigenvalues -- -0.05790 -0.04149 -0.02837 0.01541 0.02032 Alpha virt. eigenvalues -- 0.03112 0.03450 0.05760 0.08527 0.11540 Alpha virt. eigenvalues -- 0.13467 0.14707 0.15368 0.17058 0.18525 Alpha virt. eigenvalues -- 0.19883 0.27943 0.33022 0.33274 0.33377 Alpha virt. eigenvalues -- 0.33877 0.34928 0.36527 0.37559 0.38051 Alpha virt. eigenvalues -- 0.40752 0.43639 0.43842 0.47500 0.47788 Alpha virt. eigenvalues -- 0.49774 0.52431 0.53267 0.53655 0.53950 Alpha virt. eigenvalues -- 0.54315 0.55458 0.55667 0.58780 0.62061 Alpha virt. eigenvalues -- 0.62260 0.63992 0.64391 0.65383 0.65431 Alpha virt. eigenvalues -- 0.67848 0.69356 0.74811 0.79958 0.80809 Alpha virt. eigenvalues -- 0.82022 0.84646 0.84910 0.85019 0.85734 Alpha virt. eigenvalues -- 0.85919 0.86902 0.90163 0.95219 0.95667 Alpha virt. eigenvalues -- 0.97250 0.98209 1.05328 1.06944 1.09436 Alpha virt. eigenvalues -- 1.14680 1.25674 1.25978 19.35236 19.46239 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Br 6.718379 -0.000004 -0.019288 -0.019288 -0.017210 -0.000003 2 Br -0.000004 6.718378 -0.019288 -0.019288 -0.000003 -0.017210 3 Cl -0.019288 -0.019288 16.885452 -0.048534 -0.019542 -0.019542 4 Cl -0.019288 -0.019288 -0.048534 16.885452 -0.019542 -0.019542 5 Cl -0.017210 -0.000003 -0.019542 -0.019542 16.831175 -0.000003 6 Cl -0.000003 -0.017210 -0.019542 -0.019542 -0.000003 16.831175 7 Al -0.000819 0.462723 0.200097 0.200100 -0.004548 0.419712 8 Al 0.462722 -0.000819 0.200100 0.200097 0.419713 -0.004548 7 8 1 Br -0.000819 0.462722 2 Br 0.462723 -0.000819 3 Cl 0.200097 0.200100 4 Cl 0.200100 0.200097 5 Cl -0.004548 0.419713 6 Cl 0.419712 -0.004548 7 Al 11.293133 -0.044381 8 Al -0.044381 11.293133 Mulliken atomic charges: 1 1 Br -0.124489 2 Br -0.124488 3 Cl -0.159455 4 Cl -0.159455 5 Cl -0.190039 6 Cl -0.190040 7 Al 0.473983 8 Al 0.473983 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Br -0.124489 2 Br -0.124488 3 Cl -0.159455 4 Cl -0.159455 5 Cl -0.190039 6 Cl -0.190040 7 Al 0.473983 8 Al 0.473983 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 2600.6405 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -115.0683 YY= -114.7988 ZZ= -102.8773 XY= 0.9468 XZ= -0.0001 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.1535 YY= -3.8840 ZZ= 8.0375 XY= 0.9468 XZ= -0.0001 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2939.4922 YYYY= -1430.1511 ZZZZ= -525.0962 XXXY= 194.4680 XXXZ= -0.0024 YYYX= 216.1439 YYYZ= 0.0013 ZZZX= -0.0021 ZZZY= 0.0013 XXYY= -727.1428 XXZZ= -553.9314 YYZZ= -325.3586 XXYZ= 0.0007 YYXZ= -0.0008 ZZXY= 53.5902 N-N= 8.276581226671D+02 E-N=-7.238979190597D+03 KE= 2.330000023216D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4243. 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 35 0.010501823 0.007610127 -0.000000022 2 35 -0.010502103 -0.007610316 0.000000022 3 17 -0.000000169 0.000000069 0.000335145 4 17 0.000000212 -0.000000060 -0.000335145 5 17 0.000596403 0.000382919 -0.000000065 6 17 -0.000596381 -0.000383130 0.000000065 7 13 0.009519432 0.008646059 -0.000000367 8 13 -0.009519216 -0.008645668 0.000000367 ------------------------------------------------------------------- Cartesian Forces: Max 0.010502103 RMS 0.005277230 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012957470 RMS 0.003217430 Search for a local minimum. Step number 1 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.10117 0.12736 0.12736 0.13575 Eigenvalues --- 0.13575 0.13721 0.13721 0.14756 0.14756 Eigenvalues --- 0.14924 0.15716 0.16164 0.16730 0.18105 Eigenvalues --- 0.25000 0.25499 0.25499 RFO step: Lambda=-2.65234948D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02567452 RMS(Int)= 0.00005856 Iteration 2 RMS(Cart)= 0.00010659 RMS(Int)= 0.00000263 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000263 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.21165 0.01296 0.00000 0.09966 0.09966 4.31132 R2 4.21165 0.01296 0.00000 0.09966 0.09966 4.31132 R3 4.34149 0.00048 0.00000 0.00320 0.00320 4.34469 R4 4.34147 0.00048 0.00000 0.00320 0.00320 4.34468 R5 4.34147 0.00048 0.00000 0.00320 0.00320 4.34468 R6 4.34149 0.00048 0.00000 0.00320 0.00320 4.34469 R7 3.96257 -0.00032 0.00000 -0.00125 -0.00125 3.96132 R8 3.96257 -0.00032 0.00000 -0.00125 -0.00125 3.96132 A1 1.55763 0.00142 0.00000 0.00519 0.00519 1.56283 A2 1.55763 0.00142 0.00000 0.00519 0.00519 1.56283 A3 1.92653 0.00066 0.00000 0.00286 0.00286 1.92939 A4 1.92654 0.00066 0.00000 0.00286 0.00286 1.92940 A5 2.14223 -0.00122 0.00000 -0.00600 -0.00601 2.13622 A6 1.58396 -0.00142 0.00000 -0.00519 -0.00519 1.57877 A7 1.90153 0.00066 0.00000 0.00296 0.00296 1.90449 A8 1.90153 0.00066 0.00000 0.00296 0.00296 1.90449 A9 1.92654 0.00066 0.00000 0.00286 0.00286 1.92940 A10 1.92653 0.00066 0.00000 0.00286 0.00286 1.92939 A11 2.14223 -0.00122 0.00000 -0.00600 -0.00601 2.13622 A12 1.58396 -0.00142 0.00000 -0.00519 -0.00519 1.57877 A13 1.90153 0.00066 0.00000 0.00296 0.00296 1.90449 A14 1.90153 0.00066 0.00000 0.00296 0.00296 1.90449 D1 -1.95678 -0.00024 0.00000 -0.00144 -0.00144 -1.95822 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 1.92612 0.00027 0.00000 0.00165 0.00164 1.92776 D4 -1.95677 -0.00024 0.00000 -0.00145 -0.00144 -1.95821 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 1.92612 0.00027 0.00000 0.00165 0.00164 1.92776 D7 1.95678 0.00024 0.00000 0.00144 0.00144 1.95822 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -1.92612 -0.00027 0.00000 -0.00165 -0.00164 -1.92776 D10 1.95678 0.00024 0.00000 0.00144 0.00144 1.95822 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -1.92612 -0.00027 0.00000 -0.00164 -0.00164 -1.92777 Item Value Threshold Converged? Maximum Force 0.012957 0.000450 NO RMS Force 0.003217 0.000300 NO Maximum Displacement 0.099887 0.001800 NO RMS Displacement 0.025717 0.001200 NO Predicted change in Energy=-1.352922D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 3.295284 0.806093 0.000004 2 35 0 -3.295285 -0.806092 -0.000004 3 17 0 0.000003 -0.000004 -1.632180 4 17 0 -0.000003 0.000003 1.632180 5 17 0 1.713784 -2.690009 0.000010 6 17 0 -1.713782 2.690009 -0.000010 7 13 0 -1.502158 0.604481 0.000000 8 13 0 1.502159 -0.604481 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 6.784890 0.000000 3 Cl 3.764664 3.764664 0.000000 4 Cl 3.764664 3.764664 3.264359 0.000000 5 Cl 3.837170 5.351627 3.582906 3.582905 0.000000 6 Cl 5.351624 3.837170 3.582905 3.582906 6.379091 7 Al 4.801677 2.281451 2.299108 2.299103 4.603906 8 Al 2.281451 4.801678 2.299103 2.299108 2.096238 6 7 8 6 Cl 0.000000 7 Al 2.096238 0.000000 8 Al 4.603905 3.238442 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 35 0 3.302443 0.776242 0.000004 2 35 0 -3.302444 -0.776241 -0.000004 3 17 0 0.000002 -0.000004 -1.632180 4 17 0 -0.000003 0.000003 1.632180 5 17 0 1.689373 -2.705407 0.000010 6 17 0 -1.689371 2.705407 -0.000010 7 13 0 -1.496627 0.618048 0.000000 8 13 0 1.496627 -0.618049 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6215811 0.2267247 0.1893183 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 824.3824407193 Hartrees. Warning! Br atom 1 may be hypervalent but has no d functions. Warning! Br atom 2 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= 4231. 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=37524068. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41621382 A.U. after 10 cycles Convg = 0.6097D-08 -V/T = 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 35 -0.001401593 -0.001438043 -0.000000036 2 35 0.001401626 0.001438068 0.000000036 3 17 -0.000000171 0.000000061 0.000622762 4 17 0.000000174 -0.000000065 -0.000622762 5 17 0.000654963 0.000773825 -0.000000044 6 17 -0.000654963 -0.000773904 0.000000044 7 13 -0.000730053 -0.000039544 -0.000000315 8 13 0.000730018 0.000039602 0.000000315 ------------------------------------------------------------------- Cartesian Forces: Max 0.001438068 RMS 0.000706087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001989583 RMS 0.000684485 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= -1.09D-03 DEPred=-1.35D-03 R= 8.09D-01 SS= 1.41D+00 RLast= 1.42D-01 DXNew= 5.0454D-01 4.2613D-01 Trust test= 8.09D-01 RLast= 1.42D-01 DXMaxT set to 4.26D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.10047 0.12736 0.13519 0.13519 Eigenvalues --- 0.13665 0.13665 0.14432 0.14756 0.14836 Eigenvalues --- 0.14917 0.15724 0.16724 0.16757 0.18113 Eigenvalues --- 0.24759 0.25499 0.25548 RFO step: Lambda=-4.38265308D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.13075. Iteration 1 RMS(Cart)= 0.00598210 RMS(Int)= 0.00000956 Iteration 2 RMS(Cart)= 0.00001069 RMS(Int)= 0.00000116 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000116 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.31132 -0.00199 -0.01303 0.00004 -0.01299 4.29833 R2 4.31132 -0.00199 -0.01303 0.00004 -0.01299 4.29833 R3 4.34469 -0.00014 -0.00042 -0.00041 -0.00083 4.34386 R4 4.34468 -0.00014 -0.00042 -0.00041 -0.00083 4.34385 R5 4.34468 -0.00014 -0.00042 -0.00041 -0.00083 4.34385 R6 4.34469 -0.00014 -0.00042 -0.00041 -0.00083 4.34386 R7 3.96132 -0.00070 0.00016 -0.00258 -0.00242 3.95890 R8 3.96132 -0.00071 0.00016 -0.00258 -0.00242 3.95890 A1 1.56283 0.00059 -0.00068 0.00236 0.00168 1.56451 A2 1.56283 0.00059 -0.00068 0.00236 0.00168 1.56451 A3 1.92939 0.00016 -0.00037 -0.00009 -0.00047 1.92892 A4 1.92940 0.00016 -0.00037 -0.00009 -0.00047 1.92893 A5 2.13622 -0.00098 0.00079 -0.00542 -0.00464 2.13158 A6 1.57877 -0.00059 0.00068 -0.00236 -0.00168 1.57709 A7 1.90449 0.00070 -0.00039 0.00454 0.00415 1.90864 A8 1.90449 0.00070 -0.00039 0.00454 0.00415 1.90864 A9 1.92940 0.00016 -0.00037 -0.00009 -0.00047 1.92893 A10 1.92939 0.00016 -0.00037 -0.00009 -0.00047 1.92892 A11 2.13622 -0.00098 0.00079 -0.00542 -0.00464 2.13158 A12 1.57877 -0.00059 0.00068 -0.00236 -0.00168 1.57709 A13 1.90449 0.00070 -0.00039 0.00454 0.00415 1.90864 A14 1.90449 0.00070 -0.00039 0.00454 0.00415 1.90864 D1 -1.95822 0.00004 0.00019 0.00108 0.00127 -1.95695 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 1.92776 0.00063 -0.00021 0.00459 0.00437 1.93214 D4 -1.95821 0.00004 0.00019 0.00108 0.00126 -1.95695 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 1.92776 0.00063 -0.00021 0.00459 0.00437 1.93214 D7 1.95822 -0.00004 -0.00019 -0.00108 -0.00126 1.95695 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -1.92776 -0.00063 0.00021 -0.00459 -0.00437 -1.93213 D10 1.95822 -0.00004 -0.00019 -0.00108 -0.00127 1.95695 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -1.92777 -0.00063 0.00021 -0.00459 -0.00437 -1.93214 Item Value Threshold Converged? Maximum Force 0.001990 0.000450 NO RMS Force 0.000684 0.000300 NO Maximum Displacement 0.017208 0.001800 NO RMS Displacement 0.005978 0.001200 NO Predicted change in Energy=-4.343560D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 3.290342 0.798802 0.000004 2 35 0 -3.290342 -0.798801 -0.000004 3 17 0 0.000003 -0.000004 -1.630507 4 17 0 -0.000003 0.000003 1.630507 5 17 0 1.722889 -2.690377 0.000009 6 17 0 -1.722888 2.690376 -0.000009 7 13 0 -1.502262 0.607067 -0.000001 8 13 0 1.502262 -0.607068 0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 6.771834 0.000000 3 Cl 3.758057 3.758057 0.000000 4 Cl 3.758056 3.758057 3.261015 0.000000 5 Cl 3.825085 5.358222 3.586785 3.586784 0.000000 6 Cl 5.358220 3.825085 3.586784 3.586785 6.389513 7 Al 4.796437 2.274577 2.298670 2.298666 4.612454 8 Al 2.274577 4.796438 2.298666 2.298670 2.094959 6 7 8 6 Cl 0.000000 7 Al 2.094959 0.000000 8 Al 4.612453 3.240569 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 35 0 3.293773 0.784535 0.000004 2 35 0 -3.293773 -0.784535 -0.000004 3 17 0 0.000003 -0.000004 -1.630507 4 17 0 -0.000003 0.000003 1.630507 5 17 0 1.711214 -2.697818 0.000009 6 17 0 -1.711212 2.697818 -0.000009 7 13 0 -1.499617 0.613572 -0.000001 8 13 0 1.499617 -0.613572 0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6227450 0.2271032 0.1896360 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 824.5505356850 Hartrees. Warning! Br atom 1 may be hypervalent but has no d functions. Warning! Br atom 2 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= 4231. 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=37524068. SCF Done: E(RB3LYP) = -2352.41627319 A.U. after 8 cycles Convg = 0.2764D-08 -V/T = 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 35 0.000021455 -0.000248396 -0.000000026 2 35 -0.000021448 0.000248402 0.000000026 3 17 -0.000000144 0.000000051 0.000359021 4 17 0.000000150 -0.000000057 -0.000359021 5 17 0.000446920 0.000327478 -0.000000033 6 17 -0.000446922 -0.000327509 0.000000033 7 13 0.000377415 0.000484255 -0.000000256 8 13 -0.000377428 -0.000484225 0.000000256 ------------------------------------------------------------------- Cartesian Forces: Max 0.000484255 RMS 0.000270028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000679917 RMS 0.000313766 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 Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -5.94D-05 DEPred=-4.34D-05 R= 1.37D+00 SS= 1.41D+00 RLast= 2.36D-02 DXNew= 7.1667D-01 7.0918D-02 Trust test= 1.37D+00 RLast= 2.36D-02 DXMaxT set to 4.26D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.07542 0.12736 0.13189 0.13518 Eigenvalues --- 0.13518 0.13638 0.13638 0.14741 0.14756 Eigenvalues --- 0.14912 0.15727 0.16581 0.16755 0.18112 Eigenvalues --- 0.22054 0.25499 0.25650 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.03688576D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.44924 -0.44924 Iteration 1 RMS(Cart)= 0.00649739 RMS(Int)= 0.00001459 Iteration 2 RMS(Cart)= 0.00001635 RMS(Int)= 0.00000146 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000146 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.29833 -0.00014 -0.00584 0.00318 -0.00266 4.29567 R2 4.29833 -0.00014 -0.00584 0.00318 -0.00266 4.29567 R3 4.34386 -0.00004 -0.00037 -0.00019 -0.00057 4.34329 R4 4.34385 -0.00004 -0.00037 -0.00019 -0.00056 4.34329 R5 4.34385 -0.00004 -0.00037 -0.00019 -0.00056 4.34329 R6 4.34386 -0.00004 -0.00037 -0.00019 -0.00057 4.34329 R7 3.95890 -0.00028 -0.00109 -0.00108 -0.00217 3.95673 R8 3.95890 -0.00028 -0.00109 -0.00108 -0.00217 3.95673 A1 1.56451 0.00042 0.00076 0.00168 0.00244 1.56695 A2 1.56451 0.00042 0.00076 0.00168 0.00244 1.56695 A3 1.92892 0.00014 -0.00021 0.00004 -0.00017 1.92876 A4 1.92893 0.00014 -0.00021 0.00004 -0.00017 1.92876 A5 2.13158 -0.00068 -0.00208 -0.00448 -0.00656 2.12503 A6 1.57709 -0.00042 -0.00076 -0.00168 -0.00244 1.57465 A7 1.90864 0.00046 0.00186 0.00353 0.00539 1.91403 A8 1.90864 0.00046 0.00186 0.00353 0.00539 1.91403 A9 1.92893 0.00014 -0.00021 0.00004 -0.00017 1.92876 A10 1.92892 0.00014 -0.00021 0.00004 -0.00017 1.92876 A11 2.13158 -0.00068 -0.00208 -0.00448 -0.00656 2.12503 A12 1.57709 -0.00042 -0.00076 -0.00168 -0.00244 1.57465 A13 1.90864 0.00046 0.00186 0.00353 0.00539 1.91403 A14 1.90864 0.00046 0.00186 0.00353 0.00539 1.91403 D1 -1.95695 -0.00001 0.00057 0.00063 0.00120 -1.95575 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 1.93214 0.00039 0.00196 0.00363 0.00559 1.93773 D4 -1.95695 -0.00001 0.00057 0.00063 0.00120 -1.95575 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 1.93214 0.00039 0.00196 0.00363 0.00559 1.93773 D7 1.95695 0.00001 -0.00057 -0.00063 -0.00120 1.95575 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -1.93213 -0.00039 -0.00197 -0.00363 -0.00560 -1.93773 D10 1.95695 0.00001 -0.00057 -0.00063 -0.00120 1.95575 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -1.93214 -0.00039 -0.00196 -0.00363 -0.00559 -1.93773 Item Value Threshold Converged? Maximum Force 0.000680 0.000450 NO RMS Force 0.000314 0.000300 NO Maximum Displacement 0.021746 0.001800 NO RMS Displacement 0.006489 0.001200 NO Predicted change in Energy=-1.674272D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 3.291208 0.792054 0.000003 2 35 0 -3.291208 -0.792054 -0.000003 3 17 0 0.000003 -0.000004 -1.628319 4 17 0 -0.000002 0.000004 1.628319 5 17 0 1.734395 -2.691845 0.000009 6 17 0 -1.734395 2.691844 -0.000009 7 13 0 -1.502625 0.610899 -0.000002 8 13 0 1.502625 -0.610899 0.000002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 6.770347 0.000000 3 Cl 3.756437 3.756437 0.000000 4 Cl 3.756437 3.756437 3.256638 0.000000 5 Cl 3.815916 5.372699 3.592433 3.592433 0.000000 6 Cl 5.372699 3.815916 3.592433 3.592433 6.404422 7 Al 4.797254 2.273171 2.298371 2.298368 4.624545 8 Al 2.273171 4.797254 2.298368 2.298371 2.093813 6 7 8 6 Cl 0.000000 7 Al 2.093813 0.000000 8 Al 4.624545 3.244120 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 35 0 3.291046 0.792725 0.000003 2 35 0 -3.291046 -0.792725 -0.000003 3 17 0 0.000003 -0.000004 -1.628319 4 17 0 -0.000003 0.000004 1.628319 5 17 0 1.734944 -2.691491 0.000009 6 17 0 -1.734944 2.691491 -0.000009 7 13 0 -1.502749 0.610592 -0.000002 8 13 0 1.502749 -0.610592 0.000002 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6235565 0.2268067 0.1894333 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 824.2827670710 Hartrees. Warning! Br atom 1 may be hypervalent but has no d functions. Warning! Br atom 2 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= 4231. 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=37524068. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41629431 A.U. after 9 cycles Convg = 0.5087D-08 -V/T = 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 35 0.000318344 0.000126378 -0.000000016 2 35 -0.000318350 -0.000126383 0.000000016 3 17 -0.000000097 0.000000034 0.000105255 4 17 0.000000101 -0.000000039 -0.000105255 5 17 0.000183260 -0.000016129 -0.000000019 6 17 -0.000183263 0.000016141 0.000000019 7 13 0.000470458 0.000246252 -0.000000163 8 13 -0.000470454 -0.000246253 0.000000163 ------------------------------------------------------------------- Cartesian Forces: Max 0.000470458 RMS 0.000192399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000330123 RMS 0.000138611 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 Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.11D-05 DEPred=-1.67D-05 R= 1.26D+00 SS= 1.41D+00 RLast= 1.95D-02 DXNew= 7.1667D-01 5.8617D-02 Trust test= 1.26D+00 RLast= 1.95D-02 DXMaxT set to 4.26D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.05270 0.12736 0.12774 0.13514 Eigenvalues --- 0.13514 0.13602 0.13602 0.14748 0.14756 Eigenvalues --- 0.14904 0.15155 0.15731 0.16753 0.18110 Eigenvalues --- 0.21419 0.25499 0.25937 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.23741907D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.87601 -1.27302 0.39702 Iteration 1 RMS(Cart)= 0.00382110 RMS(Int)= 0.00000505 Iteration 2 RMS(Cart)= 0.00000530 RMS(Int)= 0.00000040 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.29567 0.00033 0.00283 -0.00003 0.00280 4.29847 R2 4.29567 0.00033 0.00283 -0.00003 0.00280 4.29847 R3 4.34329 -0.00001 -0.00017 -0.00013 -0.00030 4.34300 R4 4.34329 -0.00001 -0.00017 -0.00013 -0.00029 4.34299 R5 4.34329 -0.00001 -0.00017 -0.00013 -0.00029 4.34299 R6 4.34329 -0.00001 -0.00017 -0.00013 -0.00030 4.34300 R7 3.95673 0.00003 -0.00094 0.00054 -0.00040 3.95633 R8 3.95673 0.00003 -0.00094 0.00054 -0.00040 3.95633 A1 1.56695 0.00013 0.00147 -0.00023 0.00123 1.56818 A2 1.56695 0.00013 0.00147 -0.00023 0.00123 1.56818 A3 1.92876 0.00006 0.00004 0.00002 0.00006 1.92882 A4 1.92876 0.00006 0.00004 0.00002 0.00006 1.92882 A5 2.12503 -0.00027 -0.00390 -0.00031 -0.00421 2.12082 A6 1.57465 -0.00013 -0.00147 0.00023 -0.00123 1.57341 A7 1.91403 0.00016 0.00307 0.00009 0.00317 1.91719 A8 1.91403 0.00016 0.00307 0.00009 0.00317 1.91719 A9 1.92876 0.00006 0.00004 0.00002 0.00006 1.92882 A10 1.92876 0.00006 0.00004 0.00002 0.00006 1.92882 A11 2.12503 -0.00027 -0.00390 -0.00031 -0.00421 2.12082 A12 1.57465 -0.00013 -0.00147 0.00023 -0.00123 1.57341 A13 1.91403 0.00016 0.00307 0.00009 0.00317 1.91719 A14 1.91403 0.00016 0.00307 0.00009 0.00317 1.91719 D1 -1.95575 -0.00003 0.00055 -0.00012 0.00042 -1.95533 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 1.93773 0.00015 0.00316 0.00020 0.00337 1.94110 D4 -1.95575 -0.00003 0.00055 -0.00012 0.00042 -1.95533 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 1.93773 0.00015 0.00316 0.00020 0.00337 1.94110 D7 1.95575 0.00003 -0.00055 0.00012 -0.00042 1.95533 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -1.93773 -0.00015 -0.00317 -0.00020 -0.00337 -1.94110 D10 1.95575 0.00003 -0.00055 0.00012 -0.00042 1.95533 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -1.93773 -0.00015 -0.00316 -0.00020 -0.00337 -1.94110 Item Value Threshold Converged? Maximum Force 0.000330 0.000450 YES RMS Force 0.000139 0.000300 YES Maximum Displacement 0.012633 0.001800 NO RMS Displacement 0.003819 0.001200 NO Predicted change in Energy=-4.061027D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 3.293842 0.788912 0.000003 2 35 0 -3.293841 -0.788912 -0.000003 3 17 0 0.000003 -0.000004 -1.627207 4 17 0 -0.000002 0.000003 1.627207 5 17 0 1.741081 -2.693128 0.000009 6 17 0 -1.741081 2.693127 -0.000009 7 13 0 -1.502676 0.613145 -0.000003 8 13 0 1.502676 -0.613146 0.000003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 6.774002 0.000000 3 Cl 3.757602 3.757602 0.000000 4 Cl 3.757602 3.757602 3.254413 0.000000 5 Cl 3.812567 5.382980 3.596123 3.596123 0.000000 6 Cl 5.382980 3.812567 3.596123 3.596123 6.413828 7 Al 4.799737 2.274651 2.298214 2.298213 4.631781 8 Al 2.274651 4.799737 2.298213 2.298214 2.093600 6 7 8 6 Cl 0.000000 7 Al 2.093600 0.000000 8 Al 4.631781 3.245910 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 35 0 3.291952 0.796762 0.000003 2 35 0 -3.291952 -0.796762 -0.000003 3 17 0 0.000002 -0.000004 -1.627207 4 17 0 -0.000002 0.000004 1.627207 5 17 0 1.747496 -2.688969 0.000009 6 17 0 -1.747496 2.688969 -0.000009 7 13 0 -1.504133 0.609561 -0.000003 8 13 0 1.504133 -0.609561 0.000003 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6237599 0.2264027 0.1891343 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 823.9594524968 Hartrees. Warning! Br atom 1 may be hypervalent but has no d functions. Warning! Br atom 2 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= 4231. 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=37524068. SCF Done: E(RB3LYP) = -2352.41629856 A.U. after 7 cycles Convg = 0.6639D-08 -V/T = 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 35 0.000004253 -0.000016236 -0.000000008 2 35 -0.000004251 0.000016237 0.000000008 3 17 -0.000000051 0.000000019 0.000000881 4 17 0.000000050 -0.000000019 -0.000000881 5 17 0.000013321 -0.000050894 -0.000000009 6 17 -0.000013322 0.000050903 0.000000009 7 13 0.000056275 -0.000075923 -0.000000083 8 13 -0.000056275 0.000075912 0.000000083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075923 RMS 0.000031598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000050339 RMS 0.000018039 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= -4.25D-06 DEPred=-4.06D-06 R= 1.05D+00 SS= 1.41D+00 RLast= 1.20D-02 DXNew= 7.1667D-01 3.6011D-02 Trust test= 1.05D+00 RLast= 1.20D-02 DXMaxT set to 4.26D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00230 0.05087 0.12436 0.12736 0.13515 Eigenvalues --- 0.13515 0.13585 0.13585 0.14353 0.14756 Eigenvalues --- 0.14834 0.14898 0.15734 0.16747 0.18108 Eigenvalues --- 0.22037 0.25499 0.25777 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-2.46726021D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.71304 -1.33487 0.90978 -0.28795 Iteration 1 RMS(Cart)= 0.00016552 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.29847 0.00000 -0.00009 0.00001 -0.00009 4.29838 R2 4.29847 0.00000 -0.00009 0.00001 -0.00009 4.29838 R3 4.34300 -0.00001 -0.00010 -0.00007 -0.00017 4.34282 R4 4.34299 -0.00001 -0.00010 -0.00007 -0.00017 4.34282 R5 4.34299 -0.00001 -0.00010 -0.00007 -0.00017 4.34282 R6 4.34300 -0.00001 -0.00010 -0.00007 -0.00017 4.34282 R7 3.95633 0.00005 0.00036 -0.00005 0.00032 3.95665 R8 3.95633 0.00005 0.00036 -0.00005 0.00032 3.95665 A1 1.56818 -0.00003 -0.00015 -0.00004 -0.00020 1.56798 A2 1.56818 -0.00003 -0.00015 -0.00004 -0.00020 1.56798 A3 1.92882 0.00000 0.00001 0.00005 0.00006 1.92888 A4 1.92882 0.00000 0.00001 0.00005 0.00006 1.92888 A5 2.12082 -0.00002 -0.00026 -0.00006 -0.00032 2.12050 A6 1.57341 0.00003 0.00015 0.00004 0.00020 1.57361 A7 1.91719 0.00000 0.00010 -0.00002 0.00008 1.91727 A8 1.91719 0.00000 0.00010 -0.00002 0.00008 1.91727 A9 1.92882 0.00000 0.00001 0.00005 0.00006 1.92888 A10 1.92882 0.00000 0.00001 0.00005 0.00006 1.92888 A11 2.12082 -0.00002 -0.00026 -0.00006 -0.00032 2.12050 A12 1.57341 0.00003 0.00015 0.00004 0.00020 1.57361 A13 1.91719 0.00000 0.00010 -0.00002 0.00008 1.91727 A14 1.91719 0.00000 0.00010 -0.00002 0.00008 1.91727 D1 -1.95533 -0.00001 -0.00008 -0.00007 -0.00015 -1.95548 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 1.94110 0.00001 0.00018 -0.00001 0.00017 1.94127 D4 -1.95533 -0.00001 -0.00008 -0.00007 -0.00015 -1.95548 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 1.94110 0.00001 0.00018 -0.00001 0.00017 1.94127 D7 1.95533 0.00001 0.00008 0.00007 0.00015 1.95548 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -1.94110 -0.00001 -0.00018 0.00001 -0.00017 -1.94127 D10 1.95533 0.00001 0.00008 0.00007 0.00015 1.95548 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -1.94110 -0.00001 -0.00018 0.00001 -0.00017 -1.94127 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.000377 0.001800 YES RMS Displacement 0.000166 0.001200 YES Predicted change in Energy=-1.582275D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,8) 2.2747 -DE/DX = 0.0 ! ! R2 R(2,7) 2.2747 -DE/DX = 0.0 ! ! R3 R(3,7) 2.2982 -DE/DX = 0.0 ! ! R4 R(3,8) 2.2982 -DE/DX = 0.0 ! ! R5 R(4,7) 2.2982 -DE/DX = 0.0 ! ! R6 R(4,8) 2.2982 -DE/DX = 0.0 ! ! R7 R(5,8) 2.0936 -DE/DX = 0.0001 ! ! R8 R(6,7) 2.0936 -DE/DX = 0.0001 ! ! A1 A(7,3,8) 89.8501 -DE/DX = 0.0 ! ! A2 A(7,4,8) 89.8501 -DE/DX = 0.0 ! ! A3 A(2,7,3) 110.5131 -DE/DX = 0.0 ! ! A4 A(2,7,4) 110.5131 -DE/DX = 0.0 ! ! A5 A(2,7,6) 121.5139 -DE/DX = 0.0 ! ! A6 A(3,7,4) 90.1499 -DE/DX = 0.0 ! ! A7 A(3,7,6) 109.8471 -DE/DX = 0.0 ! ! A8 A(4,7,6) 109.8472 -DE/DX = 0.0 ! ! A9 A(1,8,3) 110.5131 -DE/DX = 0.0 ! ! A10 A(1,8,4) 110.5131 -DE/DX = 0.0 ! ! A11 A(1,8,5) 121.5139 -DE/DX = 0.0 ! ! A12 A(3,8,4) 90.1499 -DE/DX = 0.0 ! ! A13 A(3,8,5) 109.8472 -DE/DX = 0.0 ! ! A14 A(4,8,5) 109.8471 -DE/DX = 0.0 ! ! D1 D(8,3,7,2) -112.0321 -DE/DX = 0.0 ! ! D2 D(8,3,7,4) 0.0 -DE/DX = 0.0 ! ! D3 D(8,3,7,6) 111.2168 -DE/DX = 0.0 ! ! D4 D(7,3,8,1) -112.0321 -DE/DX = 0.0 ! ! D5 D(7,3,8,4) 0.0 -DE/DX = 0.0 ! ! D6 D(7,3,8,5) 111.2168 -DE/DX = 0.0 ! ! D7 D(8,4,7,2) 112.0321 -DE/DX = 0.0 ! ! D8 D(8,4,7,3) 0.0 -DE/DX = 0.0 ! ! D9 D(8,4,7,6) -111.2168 -DE/DX = 0.0 ! ! D10 D(7,4,8,1) 112.0321 -DE/DX = 0.0 ! ! D11 D(7,4,8,3) 0.0 -DE/DX = 0.0 ! ! D12 D(7,4,8,5) -111.2168 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 3.293842 0.788912 0.000003 2 35 0 -3.293841 -0.788912 -0.000003 3 17 0 0.000003 -0.000004 -1.627207 4 17 0 -0.000002 0.000003 1.627207 5 17 0 1.741081 -2.693128 0.000009 6 17 0 -1.741081 2.693127 -0.000009 7 13 0 -1.502676 0.613145 -0.000003 8 13 0 1.502676 -0.613146 0.000003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 6.774002 0.000000 3 Cl 3.757602 3.757602 0.000000 4 Cl 3.757602 3.757602 3.254413 0.000000 5 Cl 3.812567 5.382980 3.596123 3.596123 0.000000 6 Cl 5.382980 3.812567 3.596123 3.596123 6.413828 7 Al 4.799737 2.274651 2.298214 2.298213 4.631781 8 Al 2.274651 4.799737 2.298213 2.298214 2.093600 6 7 8 6 Cl 0.000000 7 Al 2.093600 0.000000 8 Al 4.631781 3.245910 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 35 0 3.291952 0.796762 0.000003 2 35 0 -3.291952 -0.796762 -0.000003 3 17 0 0.000002 -0.000004 -1.627207 4 17 0 -0.000002 0.000004 1.627207 5 17 0 1.747496 -2.688969 0.000009 6 17 0 -1.747496 2.688969 -0.000009 7 13 0 -1.504133 0.609561 -0.000003 8 13 0 1.504133 -0.609561 0.000003 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6237599 0.2264027 0.1891343 ********************************************************************** 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 -- -101.59180-101.59178-101.53723-101.53723 -56.16346 Alpha occ. eigenvalues -- -56.16344 -9.52753 -9.52747 -9.47100 -9.47098 Alpha occ. eigenvalues -- -7.28550 -7.28548 -7.28462 -7.28461 -7.28119 Alpha occ. eigenvalues -- -7.28116 -7.23062 -7.23062 -7.22596 -7.22595 Alpha occ. eigenvalues -- -7.22574 -7.22574 -4.25130 -4.25128 -2.80529 Alpha occ. eigenvalues -- -2.80529 -2.80450 -2.80447 -2.80279 -2.80278 Alpha occ. eigenvalues -- -0.91063 -0.88772 -0.83731 -0.83557 -0.78031 Alpha occ. eigenvalues -- -0.77930 -0.51122 -0.50842 -0.46390 -0.43349 Alpha occ. eigenvalues -- -0.42999 -0.41230 -0.40893 -0.40138 -0.38860 Alpha occ. eigenvalues -- -0.37179 -0.35666 -0.35273 -0.34933 -0.34826 Alpha occ. eigenvalues -- -0.32584 -0.32053 -0.32037 -0.31845 Alpha virt. eigenvalues -- -0.06385 -0.04767 -0.03208 0.01404 0.01975 Alpha virt. eigenvalues -- 0.02804 0.03040 0.05058 0.08429 0.11547 Alpha virt. eigenvalues -- 0.13241 0.14618 0.15185 0.16960 0.18326 Alpha virt. eigenvalues -- 0.19615 0.27905 0.32940 0.33019 0.33245 Alpha virt. eigenvalues -- 0.33677 0.35197 0.37259 0.37426 0.37833 Alpha virt. eigenvalues -- 0.41237 0.43371 0.44136 0.47422 0.47871 Alpha virt. eigenvalues -- 0.49368 0.52525 0.53264 0.53314 0.53586 Alpha virt. eigenvalues -- 0.54348 0.55208 0.55375 0.58851 0.61790 Alpha virt. eigenvalues -- 0.61938 0.63478 0.63955 0.64566 0.64672 Alpha virt. eigenvalues -- 0.67053 0.68881 0.74321 0.79838 0.80543 Alpha virt. eigenvalues -- 0.81856 0.84460 0.84681 0.84804 0.85498 Alpha virt. eigenvalues -- 0.85652 0.86736 0.89814 0.95098 0.95470 Alpha virt. eigenvalues -- 0.96899 0.97997 1.05159 1.06559 1.09198 Alpha virt. eigenvalues -- 1.14462 1.25533 1.25854 19.29799 19.40997 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Br 6.756431 -0.000003 -0.018009 -0.018009 -0.017314 0.000001 2 Br -0.000003 6.756431 -0.018009 -0.018009 0.000001 -0.017314 3 Cl -0.018009 -0.018009 16.884003 -0.050062 -0.018513 -0.018513 4 Cl -0.018009 -0.018009 -0.050062 16.884003 -0.018513 -0.018513 5 Cl -0.017314 0.000001 -0.018513 -0.018513 16.822955 -0.000003 6 Cl 0.000001 -0.017314 -0.018513 -0.018513 -0.000003 16.822955 7 Al -0.001663 0.448342 0.199152 0.199153 -0.004642 0.419893 8 Al 0.448342 -0.001663 0.199153 0.199152 0.419893 -0.004642 7 8 1 Br -0.001663 0.448342 2 Br 0.448342 -0.001663 3 Cl 0.199152 0.199153 4 Cl 0.199153 0.199152 5 Cl -0.004642 0.419893 6 Cl 0.419893 -0.004642 7 Al 11.290870 -0.043944 8 Al -0.043944 11.290870 Mulliken atomic charges: 1 1 Br -0.149774 2 Br -0.149774 3 Cl -0.159201 4 Cl -0.159201 5 Cl -0.183864 6 Cl -0.183864 7 Al 0.492839 8 Al 0.492839 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Br -0.149774 2 Br -0.149774 3 Cl -0.159201 4 Cl -0.159201 5 Cl -0.183864 6 Cl -0.183864 7 Al 0.492839 8 Al 0.492839 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 2636.8978 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -116.9557 YY= -114.5671 ZZ= -102.9091 XY= 0.3376 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4784 YY= -3.0898 ZZ= 8.5682 XY= 0.3376 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3051.7438 YYYY= -1434.1980 ZZZZ= -521.3751 XXXY= 194.1334 XXXZ= -0.0024 YYYX= 216.1878 YYYZ= 0.0013 ZZZX= -0.0021 ZZZY= 0.0013 XXYY= -743.5156 XXZZ= -568.9389 YYZZ= -325.7760 XXYZ= 0.0005 YYXZ= -0.0008 ZZXY= 54.2047 N-N= 8.239594524968D+02 E-N=-7.231348061792D+03 KE= 2.329924648059D+03 1\1\GINC-CX1-14-33-1\FOpt\RB3LYP\Gen\Al2Br2Cl4\SCAN-USER-1\25-Feb-2013 \0\\# opt b3lyp/gen geom=connectivity gfinput pseudo=read\\Isomer 3 Op timisation\\0,1\Br,3.2938417271,0.7889117705,0.0000031309\Br,-3.293841 477,-0.7889122677,-0.0000031309\Cl,0.0000025629,-0.0000039355,-1.62720 67429\Cl,-0.0000023002,0.0000034457,1.6272067429\Cl,1.7410807395,-2.69 31276826,0.0000088338\Cl,-1.7410805056,2.6931271602,-0.0000088338\Al,- 1.5026759215,0.613145043,-0.0000026202\Al,1.5026761747,-0.6131455335,0 .0000026202\\Version=EM64L-G09RevC.01\State=1-A\HF=-2352.4162986\RMSD= 6.639e-09\RMSF=3.160e-05\Dipole=0.,0.,0.\Quadrupole=-4.0718764,-2.2983 979,6.3702743,0.2552329,-0.0000224,0.0000232\PG=C01 [X(Al2Br2Cl4)]\\@ TIME IS NATURE'S WAY OF MAKING SURE EVERYTHING DOESN'T HAPPEN AT ONCE. - WOODY ALLEN Job cpu time: 0 days 0 hours 5 minutes 14.5 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 25 15:14:50 2013.