Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/80172/Gau-3355.inp" -scrdir="/home/scan-user-1/run/80172/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 3356. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 15-Oct-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5416249.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=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,71=1,74=-5,82=7/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------ Al2Cl4Br2 D Optimisation ------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Cl 1.67915 2.35428 1.43738 Cl 1.67943 2.35365 -1.43755 Cl -2.27687 -1.58267 -1.43703 Cl -2.27635 -1.58244 1.43774 Br 0.9614 -0.86422 0. Br -1.55869 1.63578 -0.00027 Al 0.9613 1.63578 0. Al -1.55862 -0.86422 0.00017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.76 estimate D2E/DX2 ! ! R2 R(2,7) 1.76 estimate D2E/DX2 ! ! R3 R(3,8) 1.76 estimate D2E/DX2 ! ! R4 R(4,8) 1.76 estimate D2E/DX2 ! ! R5 R(5,7) 2.5 estimate D2E/DX2 ! ! R6 R(5,8) 2.52 estimate D2E/DX2 ! ! R7 R(6,7) 2.52 estimate D2E/DX2 ! ! R8 R(6,8) 2.5 estimate D2E/DX2 ! ! A1 A(7,5,8) 89.9978 estimate D2E/DX2 ! ! A2 A(7,6,8) 89.9985 estimate D2E/DX2 ! ! A3 A(1,7,2) 109.5196 estimate D2E/DX2 ! ! A4 A(1,7,5) 114.093 estimate D2E/DX2 ! ! A5 A(1,7,6) 114.0767 estimate D2E/DX2 ! ! A6 A(2,7,5) 114.0706 estimate D2E/DX2 ! ! A7 A(2,7,6) 114.0758 estimate D2E/DX2 ! ! A8 A(5,7,6) 90.0022 estimate D2E/DX2 ! ! A9 A(3,8,4) 109.5109 estimate D2E/DX2 ! ! A10 A(3,8,5) 114.0822 estimate D2E/DX2 ! ! A11 A(3,8,6) 114.0826 estimate D2E/DX2 ! ! A12 A(4,8,5) 114.0705 estimate D2E/DX2 ! ! A13 A(4,8,6) 114.0925 estimate D2E/DX2 ! ! A14 A(5,8,6) 90.0015 estimate D2E/DX2 ! ! D1 D(8,5,7,1) 116.5355 estimate D2E/DX2 ! ! D2 D(8,5,7,2) -116.5494 estimate D2E/DX2 ! ! D3 D(8,5,7,6) -0.0099 estimate D2E/DX2 ! ! D4 D(7,5,8,3) 116.5594 estimate D2E/DX2 ! ! D5 D(7,5,8,4) -116.5478 estimate D2E/DX2 ! ! D6 D(7,5,8,6) 0.01 estimate D2E/DX2 ! ! D7 D(8,6,7,1) -116.5501 estimate D2E/DX2 ! ! D8 D(8,6,7,2) 116.5448 estimate D2E/DX2 ! ! D9 D(8,6,7,5) 0.01 estimate D2E/DX2 ! ! D10 D(7,6,8,3) -116.5589 estimate D2E/DX2 ! ! D11 D(7,6,8,4) 116.5282 estimate D2E/DX2 ! ! D12 D(7,6,8,5) -0.0099 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 17 0 1.679150 2.354278 1.437377 2 17 0 1.679434 2.353647 -1.437550 3 17 0 -2.276873 -1.582666 -1.437032 4 17 0 -2.276354 -1.582441 1.437739 5 35 0 0.961396 -0.864217 0.000000 6 35 0 -1.558685 1.635780 -0.000270 7 13 0 0.961297 1.635783 0.000000 8 13 0 -1.558615 -0.864220 0.000167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 2.874927 0.000000 3 Cl 6.277887 5.580943 0.000000 4 Cl 5.580659 6.277606 2.874771 0.000000 5 Br 3.597212 3.596774 3.614915 3.614687 0.000000 6 Br 3.614781 3.614765 3.597009 3.597202 3.549759 7 Al 1.760000 1.760000 4.786357 4.786067 2.500000 8 Al 4.786170 4.786091 1.760000 1.760000 2.520011 6 7 8 6 Br 0.000000 7 Al 2.519982 0.000000 8 Al 2.500000 3.549644 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 17 0 2.790462 0.011344 1.437366 2 17 0 2.790222 0.010696 -1.437561 3 17 0 -2.790679 -0.010972 -1.437043 4 17 0 -2.790151 -0.011176 1.437728 5 35 0 0.018516 -1.774767 -0.000011 6 35 0 -0.018459 1.774800 -0.000281 7 13 0 1.774835 0.004374 -0.000011 8 13 0 -1.774798 -0.004321 0.000156 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6428207 0.3264416 0.2877493 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 17 No pseudopotential on this center. 2 17 No pseudopotential on this center. 3 17 No pseudopotential on this center. 4 17 No pseudopotential on this center. 5 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 6 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 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 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 **** 2 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 **** 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 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 **** 6 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 **** 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 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 822.4020803153 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 4078. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.86D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.14899264 A.U. after 11 cycles NFock= 11 Conv=0.27D-08 -V/T= 2.0082 ********************************************************************** 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 -- -101.52193-101.52192-101.52191-101.52190 -56.08653 Alpha occ. eigenvalues -- -56.08652 -9.46650 -9.46646 -9.46645 -9.46643 Alpha occ. eigenvalues -- -7.22471 -7.22470 -7.22470 -7.22469 -7.22095 Alpha occ. eigenvalues -- -7.22093 -7.22091 -7.22090 -7.22029 -7.22026 Alpha occ. eigenvalues -- -7.22024 -7.22024 -4.20468 -4.20467 -2.75836 Alpha occ. eigenvalues -- -2.75835 -2.75712 -2.75712 -2.75434 -2.75434 Alpha occ. eigenvalues -- -0.89003 -0.88780 -0.85016 -0.85007 -0.81148 Alpha occ. eigenvalues -- -0.79533 -0.48872 -0.47971 -0.43278 -0.42963 Alpha occ. eigenvalues -- -0.42486 -0.42155 -0.41509 -0.40081 -0.38287 Alpha occ. eigenvalues -- -0.36978 -0.36598 -0.36210 -0.35586 -0.35278 Alpha occ. eigenvalues -- -0.34309 -0.33632 -0.32707 -0.32387 Alpha virt. eigenvalues -- -0.02417 -0.01566 0.01698 0.04696 0.05222 Alpha virt. eigenvalues -- 0.05581 0.06903 0.07908 0.11782 0.12548 Alpha virt. eigenvalues -- 0.13686 0.20093 0.20822 0.21370 0.22585 Alpha virt. eigenvalues -- 0.23906 0.29587 0.30116 0.31210 0.32063 Alpha virt. eigenvalues -- 0.35036 0.35148 0.35479 0.37162 0.39689 Alpha virt. eigenvalues -- 0.40989 0.44701 0.45112 0.46641 0.48059 Alpha virt. eigenvalues -- 0.48087 0.48945 0.52846 0.56600 0.56763 Alpha virt. eigenvalues -- 0.57029 0.59099 0.60344 0.60883 0.64399 Alpha virt. eigenvalues -- 0.64681 0.65874 0.67431 0.73962 0.73963 Alpha virt. eigenvalues -- 0.79206 0.79630 0.79753 0.83750 0.83796 Alpha virt. eigenvalues -- 0.85118 0.85399 0.89853 0.91027 0.91404 Alpha virt. eigenvalues -- 0.91564 0.93178 0.95129 1.05273 1.05684 Alpha virt. eigenvalues -- 1.06246 1.06566 1.19806 1.22378 1.38045 Alpha virt. eigenvalues -- 1.38218 1.55045 1.55962 19.11342 19.80991 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cl 16.568575 -0.083464 -0.000002 0.000039 -0.021044 -0.020324 2 Cl -0.083464 16.568607 0.000039 -0.000002 -0.021071 -0.020325 3 Cl -0.000002 0.000039 16.568627 -0.083502 -0.020316 -0.021054 4 Cl 0.000039 -0.000002 -0.083502 16.568635 -0.020331 -0.021045 5 Br -0.021044 -0.021071 -0.020316 -0.020331 6.904489 -0.052903 6 Br -0.020324 -0.020325 -0.021054 -0.021045 -0.052903 6.904464 7 Al 0.520334 0.520341 -0.003587 -0.003588 0.212788 0.207238 8 Al -0.003587 -0.003588 0.520335 0.520331 0.207237 0.212787 7 8 1 Cl 0.520334 -0.003587 2 Cl 0.520341 -0.003588 3 Cl -0.003587 0.520335 4 Cl -0.003588 0.520331 5 Br 0.212788 0.207237 6 Br 0.207238 0.212787 7 Al 11.463893 -0.027328 8 Al -0.027328 11.463893 Mulliken charges: 1 1 Cl 0.039473 2 Cl 0.039463 3 Cl 0.039460 4 Cl 0.039461 5 Br -0.188849 6 Br -0.188837 7 Al 0.109909 8 Al 0.109920 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl 0.039473 2 Cl 0.039463 3 Cl 0.039460 4 Cl 0.039461 5 Br -0.188849 6 Br -0.188837 7 Al 0.109909 8 Al 0.109920 Electronic spatial extent (au): = 3078.5812 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0004 Y= 0.0004 Z= 0.0004 Tot= 0.0006 Quadrupole moment (field-independent basis, Debye-Ang): XX= -105.9800 YY= -104.8889 ZZ= -106.7010 XY= 0.0191 XZ= 0.0008 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1234 YY= 0.9678 ZZ= -0.8444 XY= 0.0191 XZ= 0.0008 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0047 YYY= 0.0015 ZZZ= -0.0099 XYY= 0.0007 XXY= 0.0009 XXZ= -0.0015 XZZ= 0.0020 YZZ= 0.0001 YYZ= -0.0029 XYZ= -0.0019 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2871.8462 YYYY= -718.1224 ZZZZ= -750.1310 XXXY= -2.8455 XXXZ= 0.0639 YYYX= -1.5555 YYYZ= -0.0015 ZZZX= 0.0612 ZZZY= -0.0009 XXYY= -574.3552 XXZZ= -609.2261 YYZZ= -246.0305 XXYZ= -0.0026 YYXZ= 0.0191 ZZXY= -0.7493 N-N= 8.224020803153D+02 E-N=-7.233020231912D+03 KE= 2.333133591895D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 4078. 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 17 0.089872820 0.090330736 0.218144324 2 17 0.089918294 0.090246787 -0.218165685 3 17 -0.089931582 -0.090321536 -0.218137648 4 17 -0.089858014 -0.090283124 0.218184615 5 35 -0.000043499 -0.001624705 0.000004623 6 35 0.000037515 0.001622183 0.000004121 7 13 -0.178676119 -0.178225950 0.000012566 8 13 0.178680584 0.178255608 -0.000046916 ------------------------------------------------------------------- Cartesian Forces: Max 0.218184615 RMS 0.126277840 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.251700948 RMS 0.087175394 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 0.06835 0.07106 0.08275 0.08515 Eigenvalues --- 0.09080 0.13989 0.13989 0.13990 0.13990 Eigenvalues --- 0.15096 0.15716 0.16876 0.25000 0.87115 Eigenvalues --- 0.87115 0.87115 0.87115 RFO step: Lambda=-2.40340098D-01 EMin= 2.30000067D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.632 Iteration 1 RMS(Cart)= 0.05804912 RMS(Int)= 0.00089993 Iteration 2 RMS(Cart)= 0.00138531 RMS(Int)= 0.00010444 Iteration 3 RMS(Cart)= 0.00000091 RMS(Int)= 0.00010444 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32592 0.25169 0.00000 0.14322 0.14322 3.46914 R2 3.32592 0.25169 0.00000 0.14322 0.14322 3.46914 R3 3.32592 0.25170 0.00000 0.14323 0.14323 3.46915 R4 3.32592 0.25170 0.00000 0.14323 0.14323 3.46915 R5 4.72432 0.00199 0.00000 0.00404 0.00404 4.72835 R6 4.76213 0.00053 0.00000 0.00109 0.00109 4.76323 R7 4.76208 0.00054 0.00000 0.00110 0.00110 4.76318 R8 4.72432 0.00198 0.00000 0.00403 0.00403 4.72835 A1 1.57076 0.00012 0.00000 0.00396 0.00407 1.57483 A2 1.57077 0.00012 0.00000 0.00396 0.00407 1.57484 A3 1.91148 0.03423 0.00000 0.05355 0.05362 1.96510 A4 1.99130 -0.01050 0.00000 -0.01555 -0.01569 1.97561 A5 1.99101 -0.01111 0.00000 -0.01657 -0.01670 1.97431 A6 1.99091 -0.01048 0.00000 -0.01552 -0.01566 1.97525 A7 1.99100 -0.01111 0.00000 -0.01657 -0.01670 1.97430 A8 1.57083 -0.00013 0.00000 -0.00396 -0.00407 1.56676 A9 1.91132 0.03425 0.00000 0.05359 0.05366 1.96498 A10 1.99111 -0.01111 0.00000 -0.01657 -0.01670 1.97441 A11 1.99112 -0.01049 0.00000 -0.01555 -0.01569 1.97543 A12 1.99091 -0.01111 0.00000 -0.01657 -0.01670 1.97421 A13 1.99129 -0.01051 0.00000 -0.01556 -0.01570 1.97559 A14 1.57082 -0.00012 0.00000 -0.00396 -0.00407 1.56675 D1 2.03393 -0.01482 0.00000 -0.02397 -0.02383 2.01010 D2 -2.03417 0.01482 0.00000 0.02396 0.02382 -2.01035 D3 -0.00017 0.00000 0.00000 0.00001 0.00001 -0.00017 D4 2.03434 -0.01428 0.00000 -0.02307 -0.02292 2.01143 D5 -2.03414 0.01428 0.00000 0.02307 0.02292 -2.01122 D6 0.00017 0.00000 0.00000 -0.00001 -0.00001 0.00017 D7 -2.03418 0.01427 0.00000 0.02306 0.02291 -2.01127 D8 2.03409 -0.01426 0.00000 -0.02303 -0.02288 2.01121 D9 0.00017 0.00000 0.00000 -0.00001 -0.00001 0.00017 D10 -2.03434 0.01483 0.00000 0.02399 0.02385 -2.01049 D11 2.03380 -0.01482 0.00000 -0.02397 -0.02383 2.00997 D12 -0.00017 0.00000 0.00000 0.00001 0.00001 -0.00017 Item Value Threshold Converged? Maximum Force 0.251701 0.000450 NO RMS Force 0.087175 0.000300 NO Maximum Displacement 0.169661 0.001800 NO RMS Displacement 0.058454 0.001200 NO Predicted change in Energy=-1.152735D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 1.684258 2.360085 1.527132 2 17 0 1.684554 2.359457 -1.527309 3 17 0 -2.281989 -1.588482 -1.526808 4 17 0 -2.281460 -1.588216 1.527519 5 35 0 0.958554 -0.863307 0.000004 6 35 0 -1.555847 1.634854 -0.000266 7 13 0 0.964714 1.638822 -0.000009 8 13 0 -1.562034 -0.867272 0.000168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.054441 0.000000 3 Cl 6.375645 5.596399 0.000000 4 Cl 5.596070 6.375372 3.054327 0.000000 5 Br 3.639921 3.639501 3.654880 3.654652 0.000000 6 Br 3.654749 3.654738 3.639712 3.639894 3.544435 7 Al 1.835790 1.835791 4.825732 4.825429 2.502137 8 Al 4.825543 4.825484 1.835793 1.835793 2.520591 6 7 8 6 Br 0.000000 7 Al 2.520565 0.000000 8 Al 2.502134 3.558787 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 17 0 2.798187 0.009963 1.527120 2 17 0 2.797955 0.009309 -1.527321 3 17 0 -2.798412 -0.009590 -1.526820 4 17 0 -2.797849 -0.009773 1.527507 5 35 0 0.015915 -1.772133 -0.000008 6 35 0 -0.015868 1.772160 -0.000278 7 13 0 1.779406 0.002912 -0.000021 8 13 0 -1.779376 -0.002866 0.000156 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6148661 0.3173954 0.2868643 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 801.8000620586 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 4046. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.07D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000394 Ang= 0.05 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.27195890 A.U. after 11 cycles NFock= 11 Conv=0.49D-08 -V/T= 2.0087 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 4046. 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 17 0.055281834 0.055694563 0.140687214 2 17 0.055310157 0.055646260 -0.140698110 3 17 -0.055316448 -0.055689087 -0.140679449 4 17 -0.055272294 -0.055660981 0.140708346 5 35 -0.000289653 -0.001110245 0.000004184 6 35 0.000284754 0.001108879 0.000003832 7 13 -0.110910518 -0.110586129 0.000002947 8 13 0.110912168 0.110596741 -0.000028965 ------------------------------------------------------------------- Cartesian Forces: Max 0.140708346 RMS 0.079810361 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.160586652 RMS 0.055578888 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= -1.23D-01 DEPred=-1.15D-01 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 3.07D-01 DXNew= 5.0454D-01 9.2164D-01 Trust test= 1.07D+00 RLast= 3.07D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.09258222 RMS(Int)= 0.02854733 Iteration 2 RMS(Cart)= 0.02885340 RMS(Int)= 0.00061984 Iteration 3 RMS(Cart)= 0.00009653 RMS(Int)= 0.00061764 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00061764 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.46914 0.16058 0.28644 0.00000 0.28644 3.75558 R2 3.46914 0.16059 0.28645 0.00000 0.28645 3.75559 R3 3.46915 0.16059 0.28646 0.00000 0.28646 3.75560 R4 3.46915 0.16059 0.28646 0.00000 0.28646 3.75560 R5 4.72835 0.00093 0.00808 0.00000 0.00807 4.73643 R6 4.76323 -0.00031 0.00219 0.00000 0.00219 4.76542 R7 4.76318 -0.00030 0.00220 0.00000 0.00220 4.76538 R8 4.72835 0.00093 0.00806 0.00000 0.00806 4.73641 A1 1.57483 -0.00065 0.00815 0.00000 0.00877 1.58360 A2 1.57484 -0.00065 0.00815 0.00000 0.00876 1.58361 A3 1.96510 0.02107 0.10724 0.00000 0.10762 2.07271 A4 1.97561 -0.00667 -0.03137 0.00000 -0.03219 1.94343 A5 1.97431 -0.00713 -0.03340 0.00000 -0.03417 1.94014 A6 1.97525 -0.00666 -0.03132 0.00000 -0.03213 1.94312 A7 1.97430 -0.00712 -0.03339 0.00000 -0.03416 1.94014 A8 1.56676 0.00065 -0.00815 0.00000 -0.00877 1.55799 A9 1.96498 0.02109 0.10731 0.00000 0.10769 2.07267 A10 1.97441 -0.00713 -0.03341 0.00000 -0.03418 1.94022 A11 1.97543 -0.00667 -0.03137 0.00000 -0.03218 1.94325 A12 1.97421 -0.00712 -0.03339 0.00000 -0.03417 1.94004 A13 1.97559 -0.00668 -0.03140 0.00000 -0.03221 1.94338 A14 1.56675 0.00065 -0.00814 0.00000 -0.00876 1.55799 D1 2.01010 -0.00888 -0.04766 0.00000 -0.04681 1.96329 D2 -2.01035 0.00888 0.04765 0.00000 0.04680 -1.96355 D3 -0.00017 0.00000 0.00001 0.00000 0.00001 -0.00016 D4 2.01143 -0.00847 -0.04584 0.00000 -0.04494 1.96649 D5 -2.01122 0.00847 0.04584 0.00000 0.04494 -1.96628 D6 0.00017 0.00000 -0.00001 0.00000 -0.00001 0.00016 D7 -2.01127 0.00847 0.04582 0.00000 0.04492 -1.96636 D8 2.01121 -0.00845 -0.04577 0.00000 -0.04487 1.96634 D9 0.00017 0.00000 -0.00001 0.00000 -0.00001 0.00016 D10 -2.01049 0.00889 0.04769 0.00000 0.04684 -1.96366 D11 2.00997 -0.00888 -0.04766 0.00000 -0.04680 1.96317 D12 -0.00017 0.00000 0.00001 0.00000 0.00001 -0.00016 Item Value Threshold Converged? Maximum Force 0.160587 0.000450 NO RMS Force 0.055579 0.000300 NO Maximum Displacement 0.345947 0.001800 NO RMS Displacement 0.118784 0.001200 NO Predicted change in Energy=-8.308035D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 1.685773 2.363160 1.710149 2 17 0 1.686090 2.362547 -1.710333 3 17 0 -2.283515 -1.591576 -1.709868 4 17 0 -2.282969 -1.591223 1.710587 5 35 0 0.952367 -0.861156 0.000011 6 35 0 -1.549672 1.632669 -0.000259 7 13 0 0.972028 1.645176 -0.000026 8 13 0 -1.569351 -0.873655 0.000171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.420482 0.000000 3 Cl 6.564427 5.602933 0.000000 4 Cl 5.602504 6.564177 3.420455 0.000000 5 Br 3.722724 3.722349 3.732041 3.731818 0.000000 6 Br 3.731919 3.731921 3.722505 3.722660 3.532614 7 Al 1.987369 1.987373 4.898845 4.898518 2.506410 8 Al 4.898656 4.898645 1.987378 1.987379 2.521749 6 7 8 6 Br 0.000000 7 Al 2.521731 0.000000 8 Al 2.506401 3.578145 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 17 0 2.801441 0.007238 1.710135 2 17 0 2.801235 0.006578 -1.710347 3 17 0 -2.801682 -0.006866 -1.709882 4 17 0 -2.801045 -0.007000 1.710573 5 35 0 0.010603 -1.766269 -0.000003 6 35 0 -0.010583 1.766282 -0.000273 7 13 0 1.789079 -0.000167 -0.000040 8 13 0 -1.789066 0.000199 0.000157 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5605755 0.3009023 0.2866850 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 765.5974330400 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 4004. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.54D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000788 Ang= 0.09 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.38853777 A.U. after 11 cycles NFock= 11 Conv=0.38D-08 -V/T= 2.0094 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 4004. 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 17 0.014468195 0.014675638 0.040633036 2 17 0.014476019 0.014667424 -0.040633990 3 17 -0.014475314 -0.014675066 -0.040626910 4 17 -0.014465961 -0.014664210 0.040634619 5 35 -0.000521823 -0.000387909 0.000003311 6 35 0.000518840 0.000388332 0.000003186 7 13 -0.032048383 -0.031664420 -0.000005236 8 13 0.032048426 0.031660211 -0.000008016 ------------------------------------------------------------------- Cartesian Forces: Max 0.040634619 RMS 0.022695922 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.045464695 RMS 0.015747453 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 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.06835 0.07108 0.08269 0.08536 Eigenvalues --- 0.10078 0.13442 0.13443 0.13443 0.13443 Eigenvalues --- 0.16271 0.16688 0.17431 0.24808 0.40650 Eigenvalues --- 0.87115 0.87115 0.87115 RFO step: Lambda=-1.87035040D-03 EMin= 2.30000053D-03 Quartic linear search produced a step of 0.75537. Iteration 1 RMS(Cart)= 0.10714573 RMS(Int)= 0.00351116 Iteration 2 RMS(Cart)= 0.00568373 RMS(Int)= 0.00067093 Iteration 3 RMS(Cart)= 0.00001636 RMS(Int)= 0.00067084 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00067084 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.75558 0.04546 0.21637 -0.00566 0.21071 3.96629 R2 3.75559 0.04546 0.21637 -0.00566 0.21071 3.96630 R3 3.75560 0.04546 0.21638 -0.00567 0.21071 3.96631 R4 3.75560 0.04546 0.21638 -0.00567 0.21071 3.96631 R5 4.73643 -0.00098 0.00610 -0.01833 -0.01223 4.72419 R6 4.76542 -0.00182 0.00165 -0.03802 -0.03637 4.72905 R7 4.76538 -0.00182 0.00166 -0.03799 -0.03633 4.72905 R8 4.73641 -0.00098 0.00609 -0.01833 -0.01223 4.72418 A1 1.58360 -0.00284 0.00662 -0.00852 -0.00130 1.58229 A2 1.58361 -0.00284 0.00662 -0.00853 -0.00131 1.58230 A3 2.07271 0.00539 0.08129 0.04313 0.12490 2.19762 A4 1.94343 -0.00221 -0.02431 -0.01475 -0.03991 1.90352 A5 1.94014 -0.00242 -0.02581 -0.01696 -0.04357 1.89658 A6 1.94312 -0.00220 -0.02427 -0.01461 -0.03971 1.90341 A7 1.94014 -0.00242 -0.02580 -0.01693 -0.04352 1.89662 A8 1.55799 0.00284 -0.00662 0.00852 0.00130 1.55929 A9 2.07267 0.00539 0.08135 0.04316 0.12499 2.19766 A10 1.94022 -0.00242 -0.02582 -0.01697 -0.04358 1.89664 A11 1.94325 -0.00221 -0.02431 -0.01469 -0.03984 1.90341 A12 1.94004 -0.00242 -0.02581 -0.01690 -0.04350 1.89654 A13 1.94338 -0.00221 -0.02433 -0.01473 -0.03990 1.90347 A14 1.55799 0.00284 -0.00662 0.00853 0.00131 1.55930 D1 1.96329 -0.00177 -0.03536 -0.01690 -0.05128 1.91200 D2 -1.96355 0.00177 0.03535 0.01705 0.05142 -1.91213 D3 -0.00016 0.00000 0.00001 0.00010 0.00011 -0.00005 D4 1.96649 -0.00157 -0.03394 -0.01498 -0.04789 1.91860 D5 -1.96628 0.00158 0.03395 0.01481 0.04772 -1.91856 D6 0.00016 0.00000 -0.00001 -0.00010 -0.00011 0.00005 D7 -1.96636 0.00158 0.03393 0.01484 0.04774 -1.91862 D8 1.96634 -0.00157 -0.03389 -0.01488 -0.04775 1.91859 D9 0.00016 0.00000 -0.00001 -0.00010 -0.00011 0.00005 D10 -1.96366 0.00177 0.03538 0.01710 0.05151 -1.91215 D11 1.96317 -0.00176 -0.03535 -0.01683 -0.05121 1.91196 D12 -0.00016 0.00000 0.00001 0.00010 0.00011 -0.00005 Item Value Threshold Converged? Maximum Force 0.045465 0.000450 NO RMS Force 0.015747 0.000300 NO Maximum Displacement 0.300921 0.001800 NO RMS Displacement 0.112540 0.001200 NO Predicted change in Energy=-6.414368D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 1.635358 2.316954 1.869240 2 17 0 1.635524 2.316409 -1.869552 3 17 0 -2.232889 -1.545361 -1.869109 4 17 0 -2.232607 -1.544982 1.869741 5 35 0 0.940362 -0.862031 0.000135 6 35 0 -1.537682 1.633488 -0.000136 7 13 0 0.964822 1.637785 -0.000083 8 13 0 -1.562138 -0.866320 0.000196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.738792 0.000000 3 Cl 6.622391 5.466066 0.000000 4 Cl 5.465867 6.622317 3.738849 0.000000 5 Br 3.752669 3.752527 3.745735 3.745608 0.000000 6 Br 3.745647 3.745708 3.752526 3.752603 3.516862 7 Al 2.098870 2.098878 4.883751 4.883625 2.499936 8 Al 4.883701 4.883724 2.098881 2.098883 2.502504 6 7 8 6 Br 0.000000 7 Al 2.502507 0.000000 8 Al 2.499927 3.557537 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 17 0 2.732986 1.869408 0.001901 2 17 0 2.733005 -1.869385 0.002132 3 17 0 -2.733060 -1.869360 -0.002134 4 17 0 -2.732879 1.869490 -0.001931 5 35 0 -0.006050 -0.000035 1.758427 6 35 0 0.006029 -0.000050 -1.758414 7 13 0 1.778745 0.000011 0.007944 8 13 0 -1.778757 0.000018 -0.007936 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5173486 0.2966639 0.2965281 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 746.5102781784 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3966. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.46D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.707130 0.707079 0.001786 0.001732 Ang= 90.00 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.40519836 A.U. after 11 cycles NFock= 11 Conv=0.37D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3966. 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 17 0.000693511 0.000476391 -0.003171745 2 17 0.000691905 0.000478921 0.003173412 3 17 -0.000691218 -0.000478360 0.003175516 4 17 -0.000693605 -0.000477923 -0.003175387 5 35 0.001832984 -0.001510239 0.000000622 6 35 -0.001832176 0.001511544 0.000000328 7 13 -0.003762820 -0.003400579 -0.000002778 8 13 0.003761419 0.003400246 0.000000032 ------------------------------------------------------------------- Cartesian Forces: Max 0.003762820 RMS 0.002100046 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004296128 RMS 0.002298398 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.67D-02 DEPred=-6.41D-04 R= 2.60D+01 TightC=F SS= 1.41D+00 RLast= 4.95D-01 DXNew= 8.4853D-01 1.4861D+00 Trust test= 2.60D+01 RLast= 4.95D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.06837 0.07111 0.08289 0.08558 Eigenvalues --- 0.10656 0.13221 0.13222 0.13222 0.13223 Eigenvalues --- 0.14018 0.17213 0.17757 0.22498 0.30088 Eigenvalues --- 0.87115 0.87115 0.87115 RFO step: Lambda=-7.72094497D-04 EMin= 2.30000005D-03 Quartic linear search produced a step of -0.11695. Iteration 1 RMS(Cart)= 0.02232368 RMS(Int)= 0.00027772 Iteration 2 RMS(Cart)= 0.00027733 RMS(Int)= 0.00007468 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00007468 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.96629 -0.00245 -0.02464 0.00546 -0.01918 3.94711 R2 3.96630 -0.00245 -0.02464 0.00546 -0.01918 3.94712 R3 3.96631 -0.00245 -0.02464 0.00546 -0.01919 3.94712 R4 3.96631 -0.00245 -0.02464 0.00546 -0.01919 3.94713 R5 4.72419 -0.00049 0.00143 -0.00685 -0.00542 4.71878 R6 4.72905 -0.00028 0.00425 -0.00427 -0.00001 4.72903 R7 4.72905 -0.00028 0.00425 -0.00427 -0.00002 4.72903 R8 4.72418 -0.00049 0.00143 -0.00683 -0.00540 4.71877 A1 1.58229 -0.00430 0.00015 -0.01991 -0.01969 1.56260 A2 1.58230 -0.00430 0.00015 -0.01992 -0.01969 1.56260 A3 2.19762 -0.00413 -0.01461 -0.02280 -0.03745 2.16017 A4 1.90352 0.00046 0.00467 0.00288 0.00740 1.91093 A5 1.89658 0.00085 0.00510 0.00567 0.01066 1.90724 A6 1.90341 0.00047 0.00464 0.00291 0.00742 1.91083 A7 1.89662 0.00085 0.00509 0.00566 0.01065 1.90727 A8 1.55929 0.00430 -0.00015 0.01992 0.01970 1.57899 A9 2.19766 -0.00413 -0.01462 -0.02281 -0.03747 2.16019 A10 1.89664 0.00085 0.00510 0.00565 0.01065 1.90729 A11 1.90341 0.00047 0.00466 0.00291 0.00743 1.91085 A12 1.89654 0.00086 0.00509 0.00568 0.01066 1.90721 A13 1.90347 0.00046 0.00467 0.00289 0.00742 1.91089 A14 1.55930 0.00430 -0.00015 0.01991 0.01969 1.57899 D1 1.91200 0.00252 0.00600 0.01348 0.01953 1.93153 D2 -1.91213 -0.00252 -0.00601 -0.01366 -0.01973 -1.93185 D3 -0.00005 0.00000 -0.00001 -0.00009 -0.00011 -0.00015 D4 1.91860 0.00212 0.00560 0.01088 0.01658 1.93518 D5 -1.91856 -0.00211 -0.00558 -0.01067 -0.01635 -1.93491 D6 0.00005 0.00000 0.00001 0.00009 0.00011 0.00015 D7 -1.91862 -0.00211 -0.00558 -0.01066 -0.01633 -1.93495 D8 1.91859 0.00211 0.00558 0.01088 0.01656 1.93516 D9 0.00005 0.00000 0.00001 0.00009 0.00011 0.00015 D10 -1.91215 -0.00251 -0.00602 -0.01365 -0.01973 -1.93188 D11 1.91196 0.00252 0.00599 0.01349 0.01953 1.93149 D12 -0.00005 0.00000 -0.00001 -0.00009 -0.00011 -0.00015 Item Value Threshold Converged? Maximum Force 0.004296 0.000450 NO RMS Force 0.002298 0.000300 NO Maximum Displacement 0.051459 0.001800 NO RMS Displacement 0.022341 0.001200 NO Predicted change in Energy=-5.370600D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 1.644712 2.323891 1.842164 2 17 0 1.645045 2.323578 -1.842336 3 17 0 -2.242408 -1.552539 -1.841878 4 17 0 -2.241962 -1.551944 1.842655 5 35 0 0.954483 -0.871122 -0.000003 6 35 0 -1.551801 1.642599 -0.000275 7 13 0 0.950639 1.625944 -0.000086 8 13 0 -1.547958 -0.854465 0.000191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.684500 0.000000 3 Cl 6.611246 5.489679 0.000000 4 Cl 5.488928 6.611176 3.684533 0.000000 5 Br 3.752080 3.751956 3.751925 3.751822 0.000000 6 Br 3.751858 3.751898 3.751979 3.752042 3.549684 7 Al 2.088720 2.088726 4.867289 4.866967 2.497070 8 Al 4.867027 4.867250 2.088728 2.088730 2.502496 6 7 8 6 Br 0.000000 7 Al 2.502496 0.000000 8 Al 2.497067 3.520713 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 17 0 2.744507 1.842365 -0.001330 2 17 0 2.744807 -1.842135 -0.001141 3 17 0 -2.744871 -1.842102 0.001154 4 17 0 -2.744420 1.842431 0.001314 5 35 0 0.000700 -0.000144 1.774843 6 35 0 -0.000708 -0.000158 -1.774841 7 13 0 1.760350 0.000039 0.003124 8 13 0 -1.760357 0.000043 -0.003124 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5199792 0.2980452 0.2941471 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 749.1033472874 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3978. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.28D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 -0.001027 0.000000 Ang= -0.12 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.40601367 A.U. after 10 cycles NFock= 10 Conv=0.42D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3978. 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 17 0.001061638 0.001014055 0.000581189 2 17 0.001060734 0.001015369 -0.000579517 3 17 -0.001060182 -0.001014975 -0.000577801 4 17 -0.001061572 -0.001013869 0.000578355 5 35 0.000216665 -0.000374316 0.000001120 6 35 -0.000216657 0.000374707 0.000001048 7 13 -0.003895253 -0.003572509 -0.000003450 8 13 0.003894628 0.003571537 -0.000000944 ------------------------------------------------------------------- Cartesian Forces: Max 0.003895253 RMS 0.001660782 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002046907 RMS 0.001112944 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 5 DE= -8.15D-04 DEPred=-5.37D-04 R= 1.52D+00 TightC=F SS= 1.41D+00 RLast= 9.58D-02 DXNew= 1.4270D+00 2.8754D-01 Trust test= 1.52D+00 RLast= 9.58D-02 DXMaxT set to 8.49D-01 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.06376 0.06993 0.08303 0.08542 Eigenvalues --- 0.08665 0.10265 0.13547 0.13547 0.13547 Eigenvalues --- 0.13552 0.16860 0.17557 0.20937 0.31516 Eigenvalues --- 0.87115 0.87115 0.87115 RFO step: Lambda=-2.24960743D-04 EMin= 2.30000004D-03 Quartic linear search produced a step of 0.47176. Iteration 1 RMS(Cart)= 0.01354382 RMS(Int)= 0.00017908 Iteration 2 RMS(Cart)= 0.00013188 RMS(Int)= 0.00011712 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00011712 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.94711 0.00120 -0.00905 0.00969 0.00064 3.94775 R2 3.94712 0.00120 -0.00905 0.00969 0.00064 3.94776 R3 3.94712 0.00120 -0.00905 0.00969 0.00063 3.94776 R4 3.94713 0.00120 -0.00905 0.00969 0.00063 3.94776 R5 4.71878 -0.00058 -0.00256 -0.01019 -0.01274 4.70604 R6 4.72903 -0.00077 -0.00001 -0.01595 -0.01596 4.71308 R7 4.72903 -0.00077 -0.00001 -0.01594 -0.01595 4.71308 R8 4.71877 -0.00058 -0.00255 -0.01019 -0.01274 4.70604 A1 1.56260 -0.00205 -0.00929 -0.00867 -0.01785 1.54475 A2 1.56260 -0.00205 -0.00929 -0.00868 -0.01785 1.54475 A3 2.16017 -0.00192 -0.01767 -0.00781 -0.02549 2.13468 A4 1.91093 0.00022 0.00349 0.00095 0.00424 1.91517 A5 1.90724 0.00031 0.00503 0.00110 0.00597 1.91321 A6 1.91083 0.00023 0.00350 0.00099 0.00429 1.91512 A7 1.90727 0.00031 0.00502 0.00110 0.00596 1.91323 A8 1.57899 0.00205 0.00929 0.00867 0.01785 1.59685 A9 2.16019 -0.00192 -0.01768 -0.00782 -0.02551 2.13469 A10 1.90729 0.00031 0.00502 0.00109 0.00595 1.91324 A11 1.91085 0.00022 0.00351 0.00098 0.00429 1.91513 A12 1.90721 0.00032 0.00503 0.00111 0.00598 1.91319 A13 1.91089 0.00022 0.00350 0.00096 0.00426 1.91515 A14 1.57899 0.00205 0.00929 0.00868 0.01785 1.59685 D1 1.93153 0.00115 0.00921 0.00477 0.01409 1.94563 D2 -1.93185 -0.00115 -0.00931 -0.00448 -0.01390 -1.94575 D3 -0.00015 0.00000 -0.00005 0.00015 0.00009 -0.00006 D4 1.93518 0.00106 0.00782 0.00433 0.01231 1.94749 D5 -1.93491 -0.00106 -0.00771 -0.00460 -0.01247 -1.94738 D6 0.00015 0.00000 0.00005 -0.00015 -0.00010 0.00006 D7 -1.93495 -0.00105 -0.00771 -0.00459 -0.01245 -1.94740 D8 1.93516 0.00106 0.00781 0.00434 0.01231 1.94747 D9 0.00015 0.00000 0.00005 -0.00015 -0.00010 0.00006 D10 -1.93188 -0.00115 -0.00931 -0.00447 -0.01389 -1.94577 D11 1.93149 0.00115 0.00921 0.00478 0.01411 1.94560 D12 -0.00015 0.00000 -0.00005 0.00015 0.00009 -0.00006 Item Value Threshold Converged? Maximum Force 0.002047 0.000450 NO RMS Force 0.001113 0.000300 NO Maximum Displacement 0.030288 0.001800 NO RMS Displacement 0.013562 0.001200 NO Predicted change in Energy=-2.107488D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 1.646849 2.325241 1.829702 2 17 0 1.646977 2.324839 -1.829998 3 17 0 -2.244331 -1.553794 -1.829525 4 17 0 -2.244113 -1.553315 1.830190 5 35 0 0.961839 -0.878197 0.000116 6 35 0 -1.559154 1.649683 -0.000157 7 13 0 0.934614 1.611982 -0.000092 8 13 0 -1.531930 -0.840496 0.000196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.659700 0.000000 3 Cl 6.601374 5.494186 0.000000 4 Cl 5.493887 6.601336 3.659714 0.000000 5 Br 3.752151 3.752089 3.752805 3.752743 0.000000 6 Br 3.752762 3.752789 3.752109 3.752138 3.570095 7 Al 2.089058 2.089063 4.845065 4.844929 2.490327 8 Al 4.844958 4.845039 2.089064 2.089065 2.494053 6 7 8 6 Br 0.000000 7 Al 2.494053 0.000000 8 Al 2.490328 3.478287 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 17 0 2.746965 1.829891 -0.001196 2 17 0 2.747073 -1.829809 -0.001091 3 17 0 -2.747112 -1.829789 0.001104 4 17 0 -2.746922 1.829925 0.001189 5 35 0 0.001189 -0.000053 1.785046 6 35 0 -0.001190 -0.000063 -1.785048 7 13 0 1.739142 0.000014 0.001440 8 13 0 -1.739144 0.000015 -0.001442 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5203205 0.2995572 0.2935412 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 750.5749132759 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.06D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 -0.000073 -0.000003 Ang= -0.01 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.40626898 A.U. after 10 cycles NFock= 10 Conv=0.49D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. 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 17 0.000649673 0.000636525 0.001092657 2 17 0.000648922 0.000636803 -0.001091426 3 17 -0.000648670 -0.000636631 -0.001090678 4 17 -0.000649395 -0.000635845 0.001090687 5 35 -0.000102426 -0.000063553 0.000000297 6 35 0.000102301 0.000063438 0.000000283 7 13 -0.001727336 -0.001513360 -0.000001974 8 13 0.001726931 0.001512623 0.000000154 ------------------------------------------------------------------- Cartesian Forces: Max 0.001727336 RMS 0.000881370 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001395876 RMS 0.000528969 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 Update second derivatives using D2CorX and points 3 4 5 6 DE= -2.55D-04 DEPred=-2.11D-04 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 7.09D-02 DXNew= 1.4270D+00 2.1264D-01 Trust test= 1.21D+00 RLast= 7.09D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.05570 0.07027 0.08305 0.08470 Eigenvalues --- 0.08555 0.09949 0.13829 0.13829 0.13830 Eigenvalues --- 0.13838 0.16567 0.17399 0.18144 0.30032 Eigenvalues --- 0.87115 0.87115 0.87115 RFO step: Lambda=-3.67923428D-05 EMin= 2.29999839D-03 Quartic linear search produced a step of 0.29717. Iteration 1 RMS(Cart)= 0.00372058 RMS(Int)= 0.00002799 Iteration 2 RMS(Cart)= 0.00001591 RMS(Int)= 0.00002481 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002481 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.94775 0.00140 0.00019 0.00634 0.00653 3.95428 R2 3.94776 0.00139 0.00019 0.00634 0.00653 3.95428 R3 3.94776 0.00139 0.00019 0.00634 0.00653 3.95428 R4 3.94776 0.00139 0.00019 0.00634 0.00653 3.95429 R5 4.70604 -0.00009 -0.00379 0.00011 -0.00368 4.70236 R6 4.71308 -0.00026 -0.00474 -0.00267 -0.00741 4.70566 R7 4.71308 -0.00026 -0.00474 -0.00267 -0.00741 4.70566 R8 4.70604 -0.00009 -0.00378 0.00010 -0.00368 4.70236 A1 1.54475 -0.00033 -0.00531 -0.00060 -0.00588 1.53887 A2 1.54475 -0.00033 -0.00531 -0.00060 -0.00588 1.53887 A3 2.13468 -0.00051 -0.00758 0.00039 -0.00719 2.12749 A4 1.91517 0.00009 0.00126 -0.00032 0.00090 1.91607 A5 1.91321 0.00012 0.00177 -0.00016 0.00158 1.91479 A6 1.91512 0.00009 0.00127 -0.00030 0.00093 1.91605 A7 1.91323 0.00012 0.00177 -0.00016 0.00157 1.91480 A8 1.59685 0.00033 0.00531 0.00060 0.00588 1.60273 A9 2.13469 -0.00051 -0.00758 0.00039 -0.00720 2.12749 A10 1.91324 0.00012 0.00177 -0.00017 0.00157 1.91480 A11 1.91513 0.00009 0.00127 -0.00031 0.00092 1.91605 A12 1.91319 0.00012 0.00178 -0.00015 0.00159 1.91478 A13 1.91515 0.00009 0.00127 -0.00032 0.00091 1.91606 A14 1.59685 0.00033 0.00531 0.00060 0.00588 1.60273 D1 1.94563 0.00027 0.00419 0.00002 0.00423 1.94986 D2 -1.94575 -0.00027 -0.00413 0.00000 -0.00415 -1.94991 D3 -0.00006 0.00000 0.00003 0.00001 0.00004 -0.00002 D4 1.94749 0.00025 0.00366 -0.00014 0.00355 1.95104 D5 -1.94738 -0.00025 -0.00371 0.00012 -0.00362 -1.95100 D6 0.00006 0.00000 -0.00003 -0.00001 -0.00004 0.00002 D7 -1.94740 -0.00025 -0.00370 0.00012 -0.00361 -1.95101 D8 1.94747 0.00025 0.00366 -0.00013 0.00356 1.95103 D9 0.00006 0.00000 -0.00003 -0.00001 -0.00004 0.00002 D10 -1.94577 -0.00027 -0.00413 0.00001 -0.00415 -1.94991 D11 1.94560 0.00027 0.00419 0.00003 0.00425 1.94985 D12 -0.00006 0.00000 0.00003 0.00001 0.00004 -0.00002 Item Value Threshold Converged? Maximum Force 0.001396 0.000450 NO RMS Force 0.000529 0.000300 NO Maximum Displacement 0.010840 0.001800 NO RMS Displacement 0.003719 0.001200 NO Predicted change in Energy=-3.273029D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 1.647612 2.325886 1.829060 2 17 0 1.647646 2.325462 -1.829410 3 17 0 -2.244994 -1.554410 -1.828928 4 17 0 -2.244887 -1.553968 1.829548 5 35 0 0.963533 -0.880740 0.000166 6 35 0 -1.560847 1.652226 -0.000108 7 13 0 0.928880 1.607398 -0.000097 8 13 0 -1.526193 -0.835912 0.000201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.658469 0.000000 3 Cl 6.602269 5.496004 0.000000 4 Cl 5.495891 6.602255 3.658476 0.000000 5 Br 3.754366 3.754343 3.754207 3.754176 0.000000 6 Br 3.754182 3.754200 3.754351 3.754362 3.576090 7 Al 2.092513 2.092517 4.838918 4.838867 2.488379 8 Al 4.838877 4.838907 2.092517 2.092519 2.490130 6 7 8 6 Br 0.000000 7 Al 2.490131 0.000000 8 Al 2.488380 3.463690 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 17 0 2.747953 1.829248 -0.000364 2 17 0 2.747994 -1.829221 -0.000318 3 17 0 -2.748009 -1.829214 0.000322 4 17 0 -2.747937 1.829262 0.000363 5 35 0 0.000110 -0.000019 1.788044 6 35 0 -0.000110 -0.000021 -1.788045 7 13 0 1.731845 0.000004 0.001112 8 13 0 -1.731845 0.000003 -0.001113 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5195854 0.2997258 0.2933610 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 750.4516260171 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.99D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000166 -0.000002 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.40630525 A.U. after 8 cycles NFock= 8 Conv=0.20D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. 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 17 0.000163454 0.000144592 0.000241924 2 17 0.000162810 0.000144505 -0.000240913 3 17 -0.000162737 -0.000144427 -0.000240754 4 17 -0.000163090 -0.000144116 0.000240475 5 35 -0.000091757 0.000038315 -0.000000024 6 35 0.000091734 -0.000038401 -0.000000016 7 13 -0.000254152 -0.000139965 -0.000001203 8 13 0.000253737 0.000139497 0.000000512 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254152 RMS 0.000159411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000317267 RMS 0.000138020 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 Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 DE= -3.63D-05 DEPred=-3.27D-05 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 2.62D-02 DXNew= 1.4270D+00 7.8481D-02 Trust test= 1.11D+00 RLast= 2.62D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00230 0.05689 0.07044 0.08302 0.08380 Eigenvalues --- 0.08565 0.09851 0.13915 0.13921 0.13921 Eigenvalues --- 0.13921 0.16474 0.17351 0.17728 0.28001 Eigenvalues --- 0.87115 0.87115 0.87115 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-1.30751254D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.12814 -0.12814 Iteration 1 RMS(Cart)= 0.00100632 RMS(Int)= 0.00000077 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95428 0.00032 0.00084 0.00062 0.00146 3.95574 R2 3.95428 0.00032 0.00084 0.00062 0.00146 3.95574 R3 3.95428 0.00032 0.00084 0.00062 0.00146 3.95574 R4 3.95429 0.00032 0.00084 0.00062 0.00146 3.95574 R5 4.70236 0.00005 -0.00047 0.00101 0.00054 4.70290 R6 4.70566 -0.00001 -0.00095 0.00030 -0.00065 4.70501 R7 4.70566 -0.00001 -0.00095 0.00030 -0.00065 4.70501 R8 4.70236 0.00005 -0.00047 0.00101 0.00054 4.70290 A1 1.53887 0.00019 -0.00075 0.00101 0.00026 1.53913 A2 1.53887 0.00019 -0.00075 0.00101 0.00026 1.53913 A3 2.12749 -0.00014 -0.00092 -0.00008 -0.00100 2.12649 A4 1.91607 0.00006 0.00012 0.00008 0.00019 1.91626 A5 1.91479 0.00010 0.00020 0.00035 0.00055 1.91534 A6 1.91605 0.00006 0.00012 0.00008 0.00020 1.91625 A7 1.91480 0.00010 0.00020 0.00035 0.00055 1.91534 A8 1.60273 -0.00019 0.00075 -0.00101 -0.00026 1.60247 A9 2.12749 -0.00014 -0.00092 -0.00008 -0.00100 2.12649 A10 1.91480 0.00010 0.00020 0.00034 0.00054 1.91535 A11 1.91605 0.00006 0.00012 0.00008 0.00020 1.91625 A12 1.91478 0.00010 0.00020 0.00035 0.00055 1.91533 A13 1.91606 0.00006 0.00012 0.00008 0.00019 1.91626 A14 1.60273 -0.00019 0.00075 -0.00101 -0.00026 1.60247 D1 1.94986 0.00004 0.00054 -0.00001 0.00054 1.95040 D2 -1.94991 -0.00004 -0.00053 0.00003 -0.00051 -1.95041 D3 -0.00002 0.00000 0.00001 0.00001 0.00001 -0.00001 D4 1.95104 0.00001 0.00046 -0.00026 0.00019 1.95123 D5 -1.95100 -0.00001 -0.00046 0.00025 -0.00022 -1.95122 D6 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00001 D7 -1.95101 -0.00001 -0.00046 0.00025 -0.00022 -1.95123 D8 1.95103 0.00001 0.00046 -0.00026 0.00020 1.95123 D9 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00001 D10 -1.94991 -0.00004 -0.00053 0.00003 -0.00050 -1.95042 D11 1.94985 0.00004 0.00054 0.00000 0.00054 1.95039 D12 -0.00002 0.00000 0.00001 0.00001 0.00001 -0.00001 Item Value Threshold Converged? Maximum Force 0.000317 0.000450 YES RMS Force 0.000138 0.000300 YES Maximum Displacement 0.002151 0.001800 NO RMS Displacement 0.001006 0.001200 YES Predicted change in Energy=-1.380048D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 1.648747 2.326901 1.829214 2 17 0 1.648746 2.326466 -1.829584 3 17 0 -2.246093 -1.555411 -1.829100 4 17 0 -2.246025 -1.554985 1.829703 5 35 0 0.963289 -0.880639 0.000183 6 35 0 -1.560602 1.652124 -0.000091 7 13 0 0.928789 1.607788 -0.000098 8 13 0 -1.526102 -0.836303 0.000204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.658799 0.000000 3 Cl 6.604951 5.498976 0.000000 4 Cl 5.498935 6.604945 3.658803 0.000000 5 Br 3.755465 3.755452 3.755226 3.755207 0.000000 6 Br 3.755210 3.755223 3.755456 3.755463 3.575599 7 Al 2.093286 2.093289 4.840553 4.840532 2.488666 8 Al 4.840537 4.840546 2.093288 2.093290 2.489785 6 7 8 6 Br 0.000000 7 Al 2.489786 0.000000 8 Al 2.488666 3.464112 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 17 0 2.749472 1.829403 -0.000175 2 17 0 2.749484 -1.829396 -0.000148 3 17 0 -2.749492 -1.829393 0.000148 4 17 0 -2.749464 1.829410 0.000174 5 35 0 -0.000061 -0.000006 1.787800 6 35 0 0.000060 -0.000006 -1.787800 7 13 0 1.732056 0.000001 0.000838 8 13 0 -1.732056 0.000000 -0.000838 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5196144 0.2994984 0.2931810 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 750.2402145395 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.00D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000026 -0.000001 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.40630710 A.U. after 7 cycles NFock= 7 Conv=0.11D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. 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 17 0.000055041 0.000039372 0.000028652 2 17 0.000054545 0.000039246 -0.000027834 3 17 -0.000054519 -0.000039215 -0.000027818 4 17 -0.000054701 -0.000039016 0.000027510 5 35 -0.000074824 0.000048565 -0.000000063 6 35 0.000074830 -0.000048575 -0.000000053 7 13 -0.000050470 0.000025874 -0.000000878 8 13 0.000050098 -0.000026250 0.000000485 ------------------------------------------------------------------- Cartesian Forces: Max 0.000074830 RMS 0.000042612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000151518 RMS 0.000066662 Search for a local minimum. Step number 8 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 DE= -1.85D-06 DEPred=-1.38D-06 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 3.85D-03 DXNew= 1.4270D+00 1.1556D-02 Trust test= 1.34D+00 RLast= 3.85D-03 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00230 0.05497 0.06820 0.08224 0.08301 Eigenvalues --- 0.08565 0.09849 0.13121 0.13919 0.13919 Eigenvalues --- 0.13919 0.16472 0.17193 0.17350 0.23430 Eigenvalues --- 0.87115 0.87115 0.87115 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-3.93617747D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.87190 -0.95927 0.08737 Iteration 1 RMS(Cart)= 0.00143716 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000068 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95574 0.00006 0.00070 -0.00021 0.00049 3.95623 R2 3.95574 0.00006 0.00070 -0.00021 0.00049 3.95623 R3 3.95574 0.00006 0.00070 -0.00021 0.00049 3.95623 R4 3.95574 0.00006 0.00070 -0.00021 0.00049 3.95624 R5 4.70290 0.00003 0.00079 -0.00009 0.00071 4.70361 R6 4.70501 -0.00001 0.00008 -0.00054 -0.00046 4.70455 R7 4.70501 -0.00001 0.00008 -0.00054 -0.00046 4.70455 R8 4.70290 0.00003 0.00079 -0.00009 0.00071 4.70360 A1 1.53913 0.00015 0.00074 0.00025 0.00099 1.54012 A2 1.53913 0.00015 0.00074 0.00025 0.00099 1.54012 A3 2.12649 -0.00009 -0.00025 -0.00077 -0.00102 2.12547 A4 1.91626 0.00004 0.00009 0.00018 0.00027 1.91653 A5 1.91534 0.00007 0.00034 0.00041 0.00076 1.91609 A6 1.91625 0.00004 0.00009 0.00018 0.00028 1.91653 A7 1.91534 0.00007 0.00034 0.00041 0.00075 1.91609 A8 1.60247 -0.00015 -0.00074 -0.00025 -0.00099 1.60148 A9 2.12649 -0.00009 -0.00025 -0.00077 -0.00102 2.12547 A10 1.91535 0.00007 0.00034 0.00041 0.00075 1.91610 A11 1.91625 0.00004 0.00009 0.00018 0.00027 1.91653 A12 1.91533 0.00007 0.00034 0.00042 0.00076 1.91609 A13 1.91626 0.00004 0.00009 0.00018 0.00027 1.91653 A14 1.60247 -0.00015 -0.00074 -0.00025 -0.00099 1.60148 D1 1.95040 0.00002 0.00010 0.00038 0.00047 1.95087 D2 -1.95041 -0.00002 -0.00008 -0.00037 -0.00045 -1.95087 D3 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 D4 1.95123 0.00000 -0.00014 0.00017 0.00002 1.95126 D5 -1.95122 0.00000 0.00013 -0.00017 -0.00004 -1.95126 D6 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 D7 -1.95123 0.00000 0.00013 -0.00017 -0.00004 -1.95126 D8 1.95123 0.00000 -0.00014 0.00017 0.00003 1.95125 D9 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 D10 -1.95042 -0.00002 -0.00008 -0.00037 -0.00045 -1.95087 D11 1.95039 0.00002 0.00010 0.00038 0.00048 1.95087 D12 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 Item Value Threshold Converged? Maximum Force 0.000152 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.002866 0.001800 NO RMS Displacement 0.001437 0.001200 NO Predicted change in Energy=-5.160120D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 1.650261 2.328218 1.828918 2 17 0 1.650232 2.327779 -1.829301 3 17 0 -2.247577 -1.556722 -1.828814 4 17 0 -2.247542 -1.556304 1.829406 5 35 0 0.962707 -0.880073 0.000194 6 35 0 -1.560019 1.651558 -0.000079 7 13 0 0.929154 1.608742 -0.000099 8 13 0 -1.526466 -0.837256 0.000206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.658218 0.000000 3 Cl 6.607942 5.502932 0.000000 4 Cl 5.502943 6.607941 3.658220 0.000000 5 Br 3.756339 3.756336 3.756201 3.756195 0.000000 6 Br 3.756195 3.756200 3.756336 3.756339 3.573976 7 Al 2.093547 2.093549 4.843137 4.843140 2.489041 8 Al 4.843140 4.843135 2.093549 2.093550 2.489542 6 7 8 6 Br 0.000000 7 Al 2.489542 0.000000 8 Al 2.489040 3.465975 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 17 0 2.751472 1.829106 -0.000064 2 17 0 2.751465 -1.829112 -0.000055 3 17 0 -2.751467 -1.829112 0.000054 4 17 0 -2.751471 1.829108 0.000064 5 35 0 -0.000057 0.000003 1.786988 6 35 0 0.000057 0.000003 -1.786988 7 13 0 1.732988 0.000000 0.000404 8 13 0 -1.732987 -0.000001 -0.000404 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5199389 0.2992222 0.2929689 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 750.0668203592 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.02D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000001 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.40630787 A.U. after 6 cycles NFock= 6 Conv=0.79D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. 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 17 0.000000270 -0.000007511 -0.000036409 2 17 0.000000001 -0.000007639 0.000036923 3 17 -0.000000015 0.000007623 0.000036840 4 17 -0.000000015 0.000007747 -0.000037106 5 35 -0.000027647 0.000017707 -0.000000041 6 35 0.000027666 -0.000017677 -0.000000037 7 13 0.000013429 0.000048306 -0.000000506 8 13 -0.000013690 -0.000048557 0.000000336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048557 RMS 0.000023158 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000048561 RMS 0.000023763 Search for a local minimum. Step number 9 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 DE= -7.70D-07 DEPred=-5.16D-07 R= 1.49D+00 Trust test= 1.49D+00 RLast= 3.44D-03 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00230 0.05153 0.06360 0.07965 0.08302 Eigenvalues --- 0.08564 0.09855 0.11081 0.13908 0.13908 Eigenvalues --- 0.13908 0.14759 0.16478 0.17352 0.22305 Eigenvalues --- 0.87115 0.87115 0.87115 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-5.71915277D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.75459 -1.22017 0.48372 -0.01814 Iteration 1 RMS(Cart)= 0.00064923 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95623 -0.00003 -0.00019 -0.00001 -0.00019 3.95604 R2 3.95623 -0.00003 -0.00019 -0.00001 -0.00019 3.95604 R3 3.95623 -0.00003 -0.00019 -0.00001 -0.00019 3.95604 R4 3.95624 -0.00004 -0.00019 -0.00001 -0.00020 3.95604 R5 4.70361 0.00001 0.00022 0.00011 0.00033 4.70393 R6 4.70455 -0.00001 -0.00018 -0.00004 -0.00022 4.70433 R7 4.70455 -0.00001 -0.00018 -0.00004 -0.00022 4.70433 R8 4.70360 0.00001 0.00022 0.00011 0.00033 4.70393 A1 1.54012 0.00005 0.00052 -0.00001 0.00051 1.54062 A2 1.54012 0.00005 0.00052 -0.00001 0.00051 1.54062 A3 2.12547 -0.00003 -0.00043 0.00000 -0.00044 2.12503 A4 1.91653 0.00001 0.00013 -0.00003 0.00010 1.91663 A5 1.91609 0.00003 0.00034 0.00002 0.00037 1.91646 A6 1.91653 0.00001 0.00013 -0.00003 0.00010 1.91663 A7 1.91609 0.00003 0.00034 0.00002 0.00037 1.91646 A8 1.60148 -0.00005 -0.00052 0.00001 -0.00051 1.60097 A9 2.12547 -0.00003 -0.00043 0.00000 -0.00044 2.12503 A10 1.91610 0.00003 0.00034 0.00002 0.00036 1.91646 A11 1.91653 0.00001 0.00013 -0.00003 0.00010 1.91663 A12 1.91609 0.00003 0.00034 0.00002 0.00037 1.91646 A13 1.91653 0.00001 0.00013 -0.00003 0.00010 1.91663 A14 1.60148 -0.00005 -0.00052 0.00001 -0.00051 1.60097 D1 1.95087 0.00001 0.00019 0.00003 0.00021 1.95108 D2 -1.95087 -0.00001 -0.00018 -0.00003 -0.00021 -1.95108 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 1.95126 0.00000 -0.00001 -0.00002 -0.00002 1.95123 D5 -1.95126 0.00000 0.00001 0.00002 0.00003 -1.95124 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 -1.95126 0.00000 0.00001 0.00002 0.00003 -1.95124 D8 1.95125 0.00000 -0.00001 -0.00002 -0.00002 1.95123 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -1.95087 -0.00001 -0.00018 -0.00003 -0.00021 -1.95108 D11 1.95087 0.00001 0.00019 0.00003 0.00021 1.95108 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.001204 0.001800 YES RMS Displacement 0.000649 0.001200 YES Predicted change in Energy=-8.889085D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 2.0935 -DE/DX = 0.0 ! ! R2 R(2,7) 2.0935 -DE/DX = 0.0 ! ! R3 R(3,8) 2.0935 -DE/DX = 0.0 ! ! R4 R(4,8) 2.0935 -DE/DX = 0.0 ! ! R5 R(5,7) 2.489 -DE/DX = 0.0 ! ! R6 R(5,8) 2.4895 -DE/DX = 0.0 ! ! R7 R(6,7) 2.4895 -DE/DX = 0.0 ! ! R8 R(6,8) 2.489 -DE/DX = 0.0 ! ! A1 A(7,5,8) 88.2422 -DE/DX = 0.0 ! ! A2 A(7,6,8) 88.2422 -DE/DX = 0.0 ! ! A3 A(1,7,2) 121.7803 -DE/DX = 0.0 ! ! A4 A(1,7,5) 109.809 -DE/DX = 0.0 ! ! A5 A(1,7,6) 109.784 -DE/DX = 0.0 ! ! A6 A(2,7,5) 109.8088 -DE/DX = 0.0 ! ! A7 A(2,7,6) 109.7841 -DE/DX = 0.0 ! ! A8 A(5,7,6) 91.7578 -DE/DX = 0.0 ! ! A9 A(3,8,4) 121.7803 -DE/DX = 0.0 ! ! A10 A(3,8,5) 109.7842 -DE/DX = 0.0 ! ! A11 A(3,8,6) 109.8089 -DE/DX = 0.0 ! ! A12 A(4,8,5) 109.7839 -DE/DX = 0.0 ! ! A13 A(4,8,6) 109.809 -DE/DX = 0.0 ! ! A14 A(5,8,6) 91.7578 -DE/DX = 0.0 ! ! D1 D(8,5,7,1) 111.7766 -DE/DX = 0.0 ! ! D2 D(8,5,7,2) -111.7764 -DE/DX = 0.0 ! ! D3 D(8,5,7,6) 0.0002 -DE/DX = 0.0 ! ! D4 D(7,5,8,3) 111.7987 -DE/DX = 0.0 ! ! D5 D(7,5,8,4) -111.7991 -DE/DX = 0.0 ! ! D6 D(7,5,8,6) -0.0002 -DE/DX = 0.0 ! ! D7 D(8,6,7,1) -111.7992 -DE/DX = 0.0 ! ! D8 D(8,6,7,2) 111.7987 -DE/DX = 0.0 ! ! D9 D(8,6,7,5) -0.0002 -DE/DX = 0.0 ! ! D10 D(7,6,8,3) -111.7765 -DE/DX = 0.0 ! ! D11 D(7,6,8,4) 111.7765 -DE/DX = 0.0 ! ! D12 D(7,6,8,5) 0.0002 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 1.650261 2.328218 1.828918 2 17 0 1.650232 2.327779 -1.829301 3 17 0 -2.247577 -1.556722 -1.828814 4 17 0 -2.247542 -1.556304 1.829406 5 35 0 0.962707 -0.880073 0.000194 6 35 0 -1.560019 1.651558 -0.000079 7 13 0 0.929154 1.608742 -0.000099 8 13 0 -1.526466 -0.837256 0.000206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.658218 0.000000 3 Cl 6.607942 5.502932 0.000000 4 Cl 5.502943 6.607941 3.658220 0.000000 5 Br 3.756339 3.756336 3.756201 3.756195 0.000000 6 Br 3.756195 3.756200 3.756336 3.756339 3.573976 7 Al 2.093547 2.093549 4.843137 4.843140 2.489041 8 Al 4.843140 4.843135 2.093549 2.093550 2.489542 6 7 8 6 Br 0.000000 7 Al 2.489542 0.000000 8 Al 2.489040 3.465975 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 17 0 2.751472 1.829106 -0.000064 2 17 0 2.751465 -1.829112 -0.000055 3 17 0 -2.751467 -1.829112 0.000054 4 17 0 -2.751471 1.829108 0.000064 5 35 0 -0.000057 0.000003 1.786988 6 35 0 0.000057 0.000003 -1.786988 7 13 0 1.732988 0.000000 0.000404 8 13 0 -1.732987 -0.000001 -0.000404 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5199389 0.2992222 0.2929689 ********************************************************************** 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 -- -101.53735-101.53735-101.53734-101.53734 -56.15907 Alpha occ. eigenvalues -- -56.15906 -9.47114 -9.47112 -9.47109 -9.47109 Alpha occ. eigenvalues -- -7.23077 -7.23077 -7.23075 -7.23075 -7.22606 Alpha occ. eigenvalues -- -7.22606 -7.22604 -7.22603 -7.22588 -7.22586 Alpha occ. eigenvalues -- -7.22586 -7.22585 -4.24816 -4.24815 -2.80226 Alpha occ. eigenvalues -- -2.80226 -2.80143 -2.80143 -2.79926 -2.79925 Alpha occ. eigenvalues -- -0.85444 -0.84200 -0.83147 -0.83134 -0.83024 Alpha occ. eigenvalues -- -0.82362 -0.49393 -0.48454 -0.43059 -0.42574 Alpha occ. eigenvalues -- -0.41813 -0.40559 -0.40312 -0.38057 -0.37064 Alpha occ. eigenvalues -- -0.36916 -0.35833 -0.35661 -0.35470 -0.34942 Alpha occ. eigenvalues -- -0.34688 -0.34240 -0.33788 -0.33500 Alpha virt. eigenvalues -- -0.06866 -0.06247 -0.03015 0.01470 0.01655 Alpha virt. eigenvalues -- 0.02758 0.02920 0.04721 0.08946 0.11970 Alpha virt. eigenvalues -- 0.13534 0.14952 0.16250 0.17928 0.18187 Alpha virt. eigenvalues -- 0.21441 0.32008 0.32841 0.32973 0.33799 Alpha virt. eigenvalues -- 0.34029 0.34117 0.34779 0.41260 0.43198 Alpha virt. eigenvalues -- 0.43430 0.43573 0.45075 0.45510 0.46122 Alpha virt. eigenvalues -- 0.48466 0.50133 0.50691 0.53932 0.55143 Alpha virt. eigenvalues -- 0.55994 0.57301 0.59709 0.60592 0.61060 Alpha virt. eigenvalues -- 0.61891 0.62558 0.62891 0.64003 0.67435 Alpha virt. eigenvalues -- 0.68149 0.68424 0.79570 0.84946 0.85003 Alpha virt. eigenvalues -- 0.85080 0.85221 0.85304 0.85405 0.85560 Alpha virt. eigenvalues -- 0.86537 0.89334 0.90282 0.91709 0.92668 Alpha virt. eigenvalues -- 0.94963 0.95380 0.98979 1.01976 1.20468 Alpha virt. eigenvalues -- 1.21261 1.27155 1.27687 19.05640 19.81314 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cl 16.828182 -0.017273 -0.000001 0.000048 -0.017830 -0.017836 2 Cl -0.017273 16.828184 0.000048 -0.000001 -0.017830 -0.017836 3 Cl -0.000001 0.000048 16.828183 -0.017273 -0.017835 -0.017830 4 Cl 0.000048 -0.000001 -0.017273 16.828185 -0.017836 -0.017830 5 Br -0.017830 -0.017830 -0.017835 -0.017836 6.815646 -0.047241 6 Br -0.017836 -0.017836 -0.017830 -0.017830 -0.047241 6.815646 7 Al 0.412292 0.412292 -0.004222 -0.004222 0.213465 0.213252 8 Al -0.004222 -0.004222 0.412292 0.412292 0.213252 0.213465 7 8 1 Cl 0.412292 -0.004222 2 Cl 0.412292 -0.004222 3 Cl -0.004222 0.412292 4 Cl -0.004222 0.412292 5 Br 0.213465 0.213252 6 Br 0.213252 0.213465 7 Al 11.303615 -0.036983 8 Al -0.036983 11.303615 Mulliken charges: 1 1 Cl -0.183360 2 Cl -0.183361 3 Cl -0.183361 4 Cl -0.183362 5 Br -0.123790 6 Br -0.123790 7 Al 0.490512 8 Al 0.490512 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl -0.183360 2 Cl -0.183361 3 Cl -0.183361 4 Cl -0.183362 5 Br -0.123790 6 Br -0.123790 7 Al 0.490512 8 Al 0.490512 Electronic spatial extent (au): = 3337.6695 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= -115.7002 YY= -114.1736 ZZ= -104.1825 XY= 0.0000 XZ= 0.0044 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3481 YY= -2.8215 ZZ= 7.1696 XY= 0.0000 XZ= 0.0044 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0001 YYY= 0.0002 ZZZ= 0.0000 XYY= 0.0001 XXY= 0.0001 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0001 YYZ= 0.0000 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2989.6068 YYYY= -1155.3192 ZZZZ= -708.7570 XXXY= 0.0004 XXXZ= 0.0034 YYYX= 0.0002 YYYZ= 0.0000 ZZZX= -0.0098 ZZZY= 0.0000 XXYY= -710.0021 XXZZ= -580.1095 YYZZ= -317.5704 XXYZ= 0.0000 YYXZ= -0.0155 ZZXY= 0.0000 N-N= 7.500668203592D+02 E-N=-7.084808209253D+03 KE= 2.329845818538D+03 1\1\GINC-CX1-30-7-2\FOpt\RB3LYP\Gen\Al2Br2Cl4\SCAN-USER-1\15-Oct-2013\ 0\\# opt b3lyp/gen geom=connectivity pseudo=read gfinput\\Al2Cl4Br2 D Optimisation\\0,1\Cl,1.6502613982,2.3282175712,1.828917525\Cl,1.650231 963,2.3277793663,-1.8293008565\Cl,-2.2475767625,-1.5567215601,-1.82881 4092\Cl,-2.2475419232,-1.5563042395,1.8294060099\Br,0.9627070162,-0.88 00727635,0.0001943966\Br,-1.5600193686,1.651558071,-0.000079462\Al,0.9 291544705,1.6087418922,-0.0000986111\Al,-1.5264664036,-0.8372560574,0. 0002064601\\Version=ES64L-G09RevD.01\State=1-A\HF=-2352.4063079\RMSD=7 .901e-09\RMSF=2.316e-05\Dipole=0.0000031,0.0000027,0.000002\Quadrupole =1.0373423,1.0603601,-2.0977025,-4.281555,0.0004967,-0.0003082\PG=C01 [X(Al2Br2Cl4)]\\@ CONTRAIWISE...CONTINUED TWEEDLEDEE, IF IT WAS SO, IT MIGHT BE, AND IF IT WERE SO, IT WOULD BE..... BUT AS IT ISN'T, IT AIN'T.... THAT'S LOGIC..... ALICE THROUGH THE LOOKING GLASS Job cpu time: 0 days 0 hours 6 minutes 30.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 15 09:01:44 2013.