Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/86553/Gau-1943.inp" -scrdir="/home/scan-user-1/run/86553/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 1944. 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 27-Jan-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6362605.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 D2h Optimisation -------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 0.69079 -0.02193 0. Al 2.01671 -0.02193 0. Cl -0.51987 1.86272 0. Cl -0.51994 -1.90653 -0.00004 Cl 3.22744 1.86267 0.00005 Cl 3.22737 -1.90658 -0.00004 Br 1.29651 -0.01885 1.07914 Br 1.38016 -0.02492 -1.05554 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.24 estimate D2E/DX2 ! ! R2 R(1,4) 2.24 estimate D2E/DX2 ! ! R3 R(1,7) 1.2375 estimate D2E/DX2 ! ! R4 R(1,8) 1.2607 estimate D2E/DX2 ! ! R5 R(2,5) 2.24 estimate D2E/DX2 ! ! R6 R(2,6) 2.24 estimate D2E/DX2 ! ! R7 R(2,7) 1.2974 estimate D2E/DX2 ! ! R8 R(2,8) 1.2326 estimate D2E/DX2 ! ! A1 A(3,1,4) 114.5661 estimate D2E/DX2 ! ! A2 A(3,1,7) 105.2156 estimate D2E/DX2 ! ! A3 A(3,1,8) 107.3093 estimate D2E/DX2 ! ! A4 A(4,1,7) 105.466 estimate D2E/DX2 ! ! A5 A(4,1,8) 107.07 estimate D2E/DX2 ! ! A6 A(7,1,8) 117.5463 estimate D2E/DX2 ! ! A7 A(5,2,6) 114.5661 estimate D2E/DX2 ! ! A8 A(5,2,7) 107.3389 estimate D2E/DX2 ! ! A9 A(5,2,8) 106.3309 estimate D2E/DX2 ! ! A10 A(6,2,7) 107.5796 estimate D2E/DX2 ! ! A11 A(6,2,8) 106.0844 estimate D2E/DX2 ! ! A12 A(7,2,8) 115.1898 estimate D2E/DX2 ! ! A13 A(1,7,2) 63.0236 estimate D2E/DX2 ! ! A14 A(1,8,2) 64.2403 estimate D2E/DX2 ! ! D1 D(3,1,7,2) -119.3172 estimate D2E/DX2 ! ! D2 D(4,1,7,2) 119.1969 estimate D2E/DX2 ! ! D3 D(8,1,7,2) -0.001 estimate D2E/DX2 ! ! D4 D(3,1,8,2) 118.2043 estimate D2E/DX2 ! ! D5 D(4,1,8,2) -118.3444 estimate D2E/DX2 ! ! D6 D(7,1,8,2) 0.001 estimate D2E/DX2 ! ! D7 D(5,2,7,1) 118.1896 estimate D2E/DX2 ! ! D8 D(6,2,7,1) -118.0455 estimate D2E/DX2 ! ! D9 D(8,2,7,1) 0.001 estimate D2E/DX2 ! ! D10 D(5,2,8,1) -118.752 estimate D2E/DX2 ! ! D11 D(6,2,8,1) 118.8799 estimate D2E/DX2 ! ! D12 D(7,2,8,1) -0.001 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 44 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.690790 -0.021930 0.000000 2 13 0 2.016706 -0.021930 0.000000 3 17 0 -0.519873 1.862718 0.000000 4 17 0 -0.519940 -1.906534 -0.000045 5 17 0 3.227435 1.862674 0.000053 6 17 0 3.227368 -1.906577 -0.000039 7 35 0 1.296512 -0.018854 1.079139 8 35 0 1.380159 -0.024920 -1.055542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 1.325916 0.000000 3 Cl 2.240000 3.160083 0.000000 4 Cl 2.240000 3.160112 3.769252 0.000000 5 Cl 3.160112 2.240000 3.747309 5.315050 0.000000 6 Cl 3.160083 2.240000 5.315017 3.747309 3.769252 7 Br 1.237518 1.297393 2.829153 2.833280 2.903970 8 Br 1.260718 1.232627 2.878796 2.874879 2.844244 6 7 8 6 Cl 0.000000 7 Br 2.907977 0.000000 8 Br 2.840230 2.136329 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.656176 0.000906 -0.017074 2 13 0 -0.669515 -0.000873 0.007252 3 17 0 1.869113 -1.882114 -0.041974 4 17 0 1.864221 1.887131 -0.036644 5 17 0 -1.877560 -1.887098 0.026830 6 17 0 -1.882453 1.882147 0.032113 7 35 0 0.070361 -0.004496 1.072991 8 35 0 -0.052448 0.004451 -1.059786 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7470642 0.7272900 0.4993763 General basis read from cards: (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 13 No pseudopotential on this center. 2 13 No pseudopotential on this center. 3 17 No pseudopotential on this center. 4 17 No pseudopotential on this center. 5 17 No pseudopotential on this center. 6 17 No pseudopotential on this center. 7 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 8 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 7 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 8 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** There are 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 985.9771734402 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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= 706 LenP2D= 4420. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 9.47D-05 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) = -2346.01164060 A.U. after 13 cycles NFock= 13 Conv=0.67D-08 -V/T= 2.0004 ********************************************************************** 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 -- -101.51369-101.51369-101.51284-101.51284 -56.36327 Alpha occ. eigenvalues -- -56.35107 -9.44705 -9.44703 -9.44633 -9.44631 Alpha occ. eigenvalues -- -7.20627 -7.20624 -7.20551 -7.20548 -7.20236 Alpha occ. eigenvalues -- -7.20234 -7.20202 -7.20200 -7.20167 -7.20165 Alpha occ. eigenvalues -- -7.20126 -7.20124 -4.81473 -4.69570 -3.34247 Alpha occ. eigenvalues -- -3.33523 -3.28108 -3.21117 -3.16914 -3.15992 Alpha occ. eigenvalues -- -1.17030 -1.03035 -0.84449 -0.83118 -0.80975 Alpha occ. eigenvalues -- -0.80952 -0.72958 -0.65272 -0.61417 -0.60711 Alpha occ. eigenvalues -- -0.58324 -0.46710 -0.41444 -0.39906 -0.36141 Alpha occ. eigenvalues -- -0.35892 -0.35458 -0.33891 -0.33711 -0.32762 Alpha occ. eigenvalues -- -0.32501 -0.31873 -0.31765 -0.31290 Alpha virt. eigenvalues -- -0.08099 -0.06514 0.02623 0.04474 0.05305 Alpha virt. eigenvalues -- 0.06633 0.06755 0.07459 0.08577 0.09203 Alpha virt. eigenvalues -- 0.09757 0.14330 0.14503 0.15994 0.18286 Alpha virt. eigenvalues -- 0.18487 0.23055 0.25751 0.29193 0.30219 Alpha virt. eigenvalues -- 0.32110 0.40158 0.41413 0.44403 0.44636 Alpha virt. eigenvalues -- 0.44848 0.45539 0.47282 0.48839 0.49457 Alpha virt. eigenvalues -- 0.49571 0.55067 0.56274 0.56528 0.59279 Alpha virt. eigenvalues -- 0.60887 0.62700 0.63581 0.63796 0.67049 Alpha virt. eigenvalues -- 0.67393 0.71932 0.84797 0.85586 0.86976 Alpha virt. eigenvalues -- 0.87262 0.87427 0.87930 0.88384 0.89563 Alpha virt. eigenvalues -- 0.90685 0.91953 0.92133 0.92582 0.93740 Alpha virt. eigenvalues -- 0.97558 1.01137 1.02842 1.09327 1.10118 Alpha virt. eigenvalues -- 1.12899 1.19880 1.23638 1.40048 1.48725 Alpha virt. eigenvalues -- 2.12002 2.24764 4.54948 20.39349 20.99148 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 19.093429 -5.687230 0.246046 0.246086 0.076826 0.076649 2 Al -5.687230 19.149669 0.082467 0.082603 0.256525 0.256594 3 Cl 0.246046 0.082467 17.002078 -0.009896 -0.004413 -0.000840 4 Cl 0.246086 0.082603 -0.009896 17.001854 -0.000840 -0.004411 5 Cl 0.076826 0.256525 -0.004413 -0.000840 16.993608 -0.010543 6 Cl 0.076649 0.256594 -0.000840 -0.004411 -0.010543 16.993745 7 Br 0.460946 0.212914 -0.063710 -0.063207 -0.048434 -0.048000 8 Br 0.305122 0.380996 -0.051877 -0.052349 -0.060577 -0.061042 7 8 1 Al 0.460946 0.305122 2 Al 0.212914 0.380996 3 Cl -0.063710 -0.051877 4 Cl -0.063207 -0.052349 5 Cl -0.048434 -0.060577 6 Cl -0.048000 -0.061042 7 Br 4.476521 -0.099247 8 Br -0.099247 4.454783 Mulliken charges: 1 1 Al -1.817874 2 Al -1.734539 3 Cl -0.199855 4 Cl -0.199840 5 Cl -0.202151 6 Cl -0.202151 7 Br 2.172218 8 Br 2.184192 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al -1.817874 2 Al -1.734539 3 Cl -0.199855 4 Cl -0.199840 5 Cl -0.202151 6 Cl -0.202151 7 Br 2.172218 8 Br 2.184192 Electronic spatial extent (au): = 2054.0798 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0097 Y= -0.0002 Z= 0.0492 Tot= 0.0502 Quadrupole moment (field-independent basis, Debye-Ang): XX= -118.6276 YY= -115.9254 ZZ= -89.8980 XY= -0.0058 XZ= 1.1092 YZ= -0.0612 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.4773 YY= -7.7751 ZZ= 18.2524 XY= -0.0058 XZ= 1.1092 YZ= -0.0612 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.7792 YYY= -0.0036 ZZZ= 0.5992 XYY= 0.0664 XXY= -0.0004 XXZ= 0.3459 XZZ= 0.4571 YZZ= -0.0004 YYZ= 0.2741 XYZ= -0.0017 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1370.6454 YYYY= -1258.0722 ZZZZ= -266.7936 XXXY= 0.0272 XXXZ= 8.6677 YYYX= -0.1671 YYYZ= -0.5215 ZZZX= 8.2946 ZZZY= -0.4753 XXYY= -462.6555 XXZZ= -265.3729 YYZZ= -253.7993 XXYZ= -0.2354 YYXZ= 3.5908 ZZXY= -0.0155 N-N= 9.859771734402D+02 E-N=-7.548022439981D+03 KE= 2.345076009221D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 706 LenP2D= 4420. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -4.161684284 -0.000819481 -0.271443201 2 13 4.112149002 0.001495381 0.543576755 3 17 -0.013127090 -0.006773561 -0.003196430 4 17 -0.013070267 0.006828643 -0.002777561 5 17 0.010940608 -0.009010834 0.002802463 6 17 0.010994899 0.008959233 0.003194079 7 35 0.104816687 0.012572236 4.663384467 8 35 -0.051019555 -0.013251617 -4.935540572 ------------------------------------------------------------------- Cartesian Forces: Max 4.935540572 RMS 1.833939951 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 3.388351029 RMS 1.095444106 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 --- 0.15348 0.17088 0.17088 0.17088 0.17088 Eigenvalues --- 0.17287 0.19493 0.20727 0.20995 0.22693 Eigenvalues --- 0.22705 0.22900 0.22907 0.25000 4.36222 Eigenvalues --- 8.37098 10.29064 13.09275 RFO step: Lambda=-3.22031116D+00 EMin= 1.53482305D-01 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.532 Iteration 1 RMS(Cart)= 0.06529676 RMS(Int)= 0.00158876 Iteration 2 RMS(Cart)= 0.00182070 RMS(Int)= 0.00017514 Iteration 3 RMS(Cart)= 0.00000199 RMS(Int)= 0.00017513 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017513 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.23299 0.00140 0.00000 0.00022 0.00022 4.23321 R2 4.23299 0.00132 0.00000 0.00021 0.00021 4.23319 R3 2.33857 3.24871 0.00000 0.11009 0.10992 2.44849 R4 2.38241 3.05072 0.00000 0.12677 0.12665 2.50906 R5 4.23299 -0.00167 0.00000 -0.00026 -0.00026 4.23272 R6 4.23299 -0.00160 0.00000 -0.00025 -0.00025 4.23274 R7 2.45172 2.85878 0.00000 0.14443 0.14456 2.59628 R8 2.32933 3.38835 0.00000 0.10699 0.10716 2.43649 A1 1.99956 -0.03535 0.00000 -0.00513 -0.00555 1.99401 A2 1.83636 0.15733 0.00000 0.02135 0.02138 1.85774 A3 1.87290 0.13977 0.00000 0.01879 0.01884 1.89174 A4 1.84073 0.15586 0.00000 0.02114 0.02117 1.86190 A5 1.86872 0.14128 0.00000 0.01901 0.01905 1.88777 A6 2.05157 -0.58366 0.00000 -0.07852 -0.07865 1.97292 A7 1.99956 -0.03340 0.00000 -0.00502 -0.00548 1.99408 A8 1.87342 0.11275 0.00000 0.01994 0.01989 1.89330 A9 1.85583 0.12545 0.00000 0.02194 0.02185 1.87768 A10 1.87762 0.11143 0.00000 0.01972 0.01967 1.89729 A11 1.85152 0.12676 0.00000 0.02215 0.02207 1.87359 A12 2.01044 -0.46645 0.00000 -0.08285 -0.08259 1.92785 A13 1.09997 0.57897 0.00000 0.07744 0.07728 1.17725 A14 1.12120 0.47114 0.00000 0.08393 0.08396 1.20517 D1 -2.08248 0.05600 0.00000 0.00741 0.00768 -2.07479 D2 2.08038 -0.05684 0.00000 -0.00751 -0.00779 2.07259 D3 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D4 2.06305 -0.06007 0.00000 -0.00785 -0.00806 2.05500 D5 -2.06550 0.05935 0.00000 0.00776 0.00797 -2.05753 D6 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00002 D7 2.06280 -0.04565 0.00000 -0.00860 -0.00879 2.05401 D8 -2.06028 0.04615 0.00000 0.00871 0.00888 -2.05140 D9 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00002 D10 -2.07261 0.04742 0.00000 0.00877 0.00902 -2.06359 D11 2.07485 -0.04684 0.00000 -0.00866 -0.00891 2.06593 D12 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 Item Value Threshold Converged? Maximum Force 3.388351 0.000450 NO RMS Force 1.095444 0.000300 NO Maximum Displacement 0.160008 0.001800 NO RMS Displacement 0.066561 0.001200 NO Predicted change in Energy=-1.403830D+00 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.612683 -0.021920 0.003327 2 13 0 2.096291 -0.021939 -0.003055 3 17 0 -0.603268 1.859452 -0.001200 4 17 0 -0.603307 -1.903260 -0.001192 5 17 0 3.312108 1.859222 -0.002612 6 17 0 3.312036 -1.903154 -0.002667 7 35 0 1.288893 -0.018849 1.108553 8 35 0 1.383720 -0.024905 -1.077588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 1.483621 0.000000 3 Cl 2.240116 3.290479 0.000000 4 Cl 2.240110 3.290470 3.762712 0.000000 5 Cl 3.290232 2.239861 3.915377 5.430170 0.000000 6 Cl 3.290225 2.239867 5.430176 3.915343 3.762376 7 Br 1.295683 1.373890 2.887879 2.891878 2.975775 8 Br 1.327737 1.289336 2.942369 2.938557 2.902445 6 7 8 6 Cl 0.000000 7 Br 2.979685 0.000000 8 Br 2.898565 2.188205 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.733810 0.000366 -0.017059 2 13 0 -0.749632 -0.000316 0.005973 3 17 0 1.950279 -1.880415 -0.048483 4 17 0 1.948625 1.882293 -0.042895 5 17 0 -1.964355 -1.882058 0.027731 6 17 0 -1.965976 1.880313 0.033254 7 35 0 0.079648 -0.004658 1.101350 8 35 0 -0.058507 0.004575 -1.082470 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7394389 0.6695890 0.4761476 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 956.8373888847 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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= 700 LenP2D= 4391. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 1.66D-04 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 -0.000023 -0.001018 0.000431 Ang= -0.13 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) = -2347.51151679 A.U. after 14 cycles NFock= 14 Conv=0.63D-08 -V/T= 2.0020 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 700 LenP2D= 4391. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -3.249812048 -0.000822070 -0.286473824 2 13 3.178790796 0.001471146 0.546493204 3 17 -0.006491855 -0.010197044 -0.003018060 4 17 -0.006440761 0.010243059 -0.002658420 5 17 0.004341477 -0.012259850 0.002776029 6 17 0.004393981 0.012214113 0.003108032 7 35 0.179854052 0.009419338 3.605959799 8 35 -0.104635640 -0.010068692 -3.866186760 ------------------------------------------------------------------- Cartesian Forces: Max 3.866186760 RMS 1.429469748 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 2.716880873 RMS 0.852650374 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= -1.50D+00 DEPred=-1.40D+00 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 3.01D-01 DXNew= 5.0454D-01 9.0263D-01 Trust test= 1.07D+00 RLast= 3.01D-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)= 0.12374295 RMS(Int)= 0.01686789 Iteration 2 RMS(Cart)= 0.01848543 RMS(Int)= 0.00106490 Iteration 3 RMS(Cart)= 0.00010429 RMS(Int)= 0.00106107 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00106107 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.23321 -0.00503 0.00044 0.00000 0.00044 4.23364 R2 4.23319 -0.00510 0.00041 0.00000 0.00041 4.23361 R3 2.44849 2.59864 0.21983 0.00000 0.21898 2.66746 R4 2.50906 2.34763 0.25329 0.00000 0.25276 2.76182 R5 4.23272 -0.00794 -0.00052 0.00000 -0.00052 4.23220 R6 4.23274 -0.00787 -0.00050 0.00000 -0.00050 4.23224 R7 2.59628 2.14275 0.28911 0.00000 0.28964 2.88592 R8 2.43649 2.71688 0.21433 0.00000 0.21516 2.65166 A1 1.99401 -0.02650 -0.01109 0.00000 -0.01361 1.98040 A2 1.85774 0.10272 0.04276 0.00000 0.04290 1.90064 A3 1.89174 0.08826 0.03767 0.00000 0.03798 1.92971 A4 1.86190 0.10158 0.04234 0.00000 0.04250 1.90440 A5 1.88777 0.08940 0.03810 0.00000 0.03839 1.92617 A6 1.97292 -0.37516 -0.15731 0.00000 -0.15805 1.81486 A7 1.99408 -0.02410 -0.01096 0.00000 -0.01373 1.98034 A8 1.89330 0.06148 0.03977 0.00000 0.03949 1.93280 A9 1.87768 0.07255 0.04371 0.00000 0.04322 1.92090 A10 1.89729 0.06053 0.03934 0.00000 0.03908 1.93637 A11 1.87359 0.07350 0.04413 0.00000 0.04362 1.91721 A12 1.92785 -0.25973 -0.16517 0.00000 -0.16352 1.76434 A13 1.17725 0.37352 0.15456 0.00000 0.15352 1.33077 A14 1.20517 0.26137 0.16792 0.00000 0.16805 1.37322 D1 -2.07479 0.03945 0.01537 0.00000 0.01710 -2.05769 D2 2.07259 -0.03985 -0.01557 0.00000 -0.01729 2.05531 D3 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 D4 2.05500 -0.03952 -0.01612 0.00000 -0.01749 2.03750 D5 -2.05753 0.03922 0.01595 0.00000 0.01734 -2.04019 D6 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00002 D7 2.05401 -0.02430 -0.01757 0.00000 -0.01872 2.03529 D8 -2.05140 0.02439 0.01777 0.00000 0.01889 -2.03251 D9 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 D10 -2.06359 0.02829 0.01804 0.00000 0.01956 -2.04403 D11 2.06593 -0.02812 -0.01782 0.00000 -0.01936 2.04657 D12 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 Item Value Threshold Converged? Maximum Force 2.716881 0.000450 NO RMS Force 0.852650 0.000300 NO Maximum Displacement 0.341160 0.001800 NO RMS Displacement 0.140335 0.001200 NO Predicted change in Energy=-1.777093D+00 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.447628 -0.021904 0.009256 2 13 0 2.264078 -0.021953 -0.008318 3 17 0 -0.781185 1.851330 -0.003955 4 17 0 -0.781171 -1.895124 -0.003843 5 17 0 3.492642 1.850577 -0.008342 6 17 0 3.492555 -1.894562 -0.008331 7 35 0 1.273500 -0.018874 1.153995 8 35 0 1.391109 -0.024841 -1.106896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 1.816535 0.000000 3 Cl 2.240348 3.575309 0.000000 4 Cl 2.240329 3.575238 3.746454 0.000000 5 Cl 3.574718 2.239584 4.273830 5.682937 0.000000 6 Cl 3.574737 2.239602 5.683008 4.273729 3.745139 7 Br 1.411560 1.527163 3.010024 3.013731 3.125774 8 Br 1.461493 1.403196 3.074956 3.071398 3.023318 6 7 8 6 Cl 0.000000 7 Br 3.129443 0.000000 8 Br 3.019732 2.263956 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.897944 0.000242 -0.017595 2 13 0 -0.918465 -0.000178 0.003792 3 17 0 2.126641 -1.872633 -0.060068 4 17 0 2.125729 1.873817 -0.054133 5 17 0 -2.146297 -1.873042 0.027205 6 17 0 -2.147110 1.872092 0.033035 7 35 0 0.096813 -0.004787 1.144587 8 35 0 -0.069259 0.004649 -1.113251 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7301660 0.5706680 0.4302016 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 905.0825683769 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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= 699 LenP2D= 4334. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 4.28D-04 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 -0.000026 -0.001400 0.000101 Ang= -0.16 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) = -2349.50145134 A.U. after 14 cycles NFock= 14 Conv=0.67D-08 -V/T= 2.0048 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 699 LenP2D= 4334. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -1.992376849 -0.000735427 -0.276741841 2 13 1.899405484 0.001228550 0.480617326 3 17 0.003314203 -0.015874402 -0.002573712 4 17 0.003355645 0.015902799 -0.002321680 5 17 -0.005317546 -0.017546747 0.002597527 6 17 -0.005268988 0.017515214 0.002826654 7 35 0.258616971 0.005442704 2.203854034 8 35 -0.161728919 -0.005932691 -2.408258309 ------------------------------------------------------------------- Cartesian Forces: Max 2.408258309 RMS 0.881189936 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 1.753456211 RMS 0.522937400 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. Linear search step of 1.199 exceeds DXMaxT= 0.505 scaled by 0.842 Quartic linear search produced a step of 1.68324. Iteration 1 RMS(Cart)= 0.15930912 RMS(Int)= 0.07531728 Iteration 2 RMS(Cart)= 0.08846121 RMS(Int)= 0.01249769 Iteration 3 RMS(Cart)= 0.01201570 RMS(Int)= 0.00332442 Iteration 4 RMS(Cart)= 0.00003002 RMS(Int)= 0.00332430 Iteration 5 RMS(Cart)= 0.00000012 RMS(Int)= 0.00332430 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.23364 -0.01508 0.00074 0.00000 0.00074 4.23438 R2 4.23361 -0.01512 0.00070 0.00000 0.00070 4.23431 R3 2.66746 1.68626 0.36859 0.00000 0.36683 3.03429 R4 2.76182 1.39043 0.42546 0.00000 0.42495 3.18677 R5 4.23220 -0.01759 -0.00088 0.00000 -0.00088 4.23132 R6 4.23224 -0.01754 -0.00084 0.00000 -0.00084 4.23139 R7 2.88592 1.19270 0.48754 0.00000 0.48807 3.37399 R8 2.65166 1.75346 0.36217 0.00000 0.36389 3.01555 A1 1.98040 -0.01350 -0.02291 0.00000 -0.03084 1.94956 A2 1.90064 0.03046 0.07222 0.00000 0.07242 1.97307 A3 1.92971 0.02086 0.06392 0.00000 0.06480 1.99452 A4 1.90440 0.02988 0.07153 0.00000 0.07178 1.97617 A5 1.92617 0.02141 0.06462 0.00000 0.06546 1.99162 A6 1.81486 -0.09537 -0.26604 0.00000 -0.26710 1.54776 A7 1.98034 -0.01046 -0.02312 0.00000 -0.03157 1.94877 A8 1.93280 -0.00135 0.06648 0.00000 0.06600 1.99880 A9 1.92090 0.00707 0.07275 0.00000 0.07145 1.99235 A10 1.93637 -0.00171 0.06578 0.00000 0.06536 2.00173 A11 1.91721 0.00747 0.07343 0.00000 0.07209 1.98930 A12 1.76434 0.00065 -0.27524 0.00000 -0.27030 1.49404 A13 1.33077 0.10019 0.25841 0.00000 0.25449 1.58526 A14 1.37322 -0.00547 0.28287 0.00000 0.28291 1.65612 D1 -2.05769 0.01135 0.02879 0.00000 0.03447 -2.02322 D2 2.05531 -0.01126 -0.02910 0.00000 -0.03473 2.02057 D3 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D4 2.03750 -0.00675 -0.02944 0.00000 -0.03412 2.00339 D5 -2.04019 0.00692 0.02918 0.00000 0.03390 -2.00628 D6 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 D7 2.03529 0.00788 -0.03151 0.00000 -0.03546 1.99984 D8 -2.03251 -0.00820 0.03180 0.00000 0.03571 -1.99680 D9 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D10 -2.04403 -0.00167 0.03293 0.00000 0.03787 -2.00616 D11 2.04657 0.00141 -0.03259 0.00000 -0.03758 2.00899 D12 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 Item Value Threshold Converged? Maximum Force 1.753456 0.000450 NO RMS Force 0.522937 0.000300 NO Maximum Displacement 0.627392 0.001800 NO RMS Displacement 0.255226 0.001200 NO Predicted change in Energy=-8.960338D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.148683 -0.021885 0.017630 2 13 0 2.566919 -0.021968 -0.015286 3 17 0 -1.108898 1.832480 -0.009345 4 17 0 -1.108810 -1.876265 -0.009068 5 17 0 3.824644 1.830531 -0.020147 6 17 0 3.824516 -1.874600 -0.020050 7 35 0 1.247917 -0.019008 1.188049 8 35 0 1.404186 -0.024637 -1.108217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.418460 0.000000 3 Cl 2.240738 4.117116 0.000000 4 Cl 2.240698 4.116970 3.708746 0.000000 5 Cl 4.116499 2.239118 4.933554 6.170853 0.000000 6 Cl 4.116519 2.239156 6.170992 4.933339 3.705132 7 Br 1.605679 1.785438 3.227435 3.230581 3.394120 8 Br 1.686365 1.595761 3.312400 3.309352 3.237925 6 7 8 6 Cl 0.000000 7 Br 3.397292 0.000000 8 Br 3.234884 2.301584 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.195454 0.000193 -0.019332 2 13 0 -1.222929 -0.000109 -0.000031 3 17 0 2.452431 -1.853904 -0.076259 4 17 0 2.451804 1.854837 -0.070365 5 17 0 -2.480194 -1.852825 0.019459 6 17 0 -2.480609 1.852303 0.025163 7 35 0 0.121746 -0.004650 1.174541 8 35 0 -0.084065 0.004419 -1.117805 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7341146 0.4435674 0.3579229 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 833.5346695255 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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= 695 LenP2D= 4161. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 1.48D-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 0.000034 -0.001027 0.000043 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) = -2351.12193069 A.U. after 14 cycles NFock= 14 Conv=0.68D-08 -V/T= 2.0073 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 695 LenP2D= 4161. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.973472808 -0.000451542 -0.188354699 2 13 0.892308582 0.000698024 0.297132484 3 17 0.014652532 -0.022249105 -0.001726185 4 17 0.014677278 0.022256450 -0.001608825 5 17 -0.016237466 -0.023223098 0.002127950 6 17 -0.016202099 0.023214106 0.002234805 7 35 0.244040568 0.002402644 1.051558667 8 35 -0.159766586 -0.002647479 -1.161364197 ------------------------------------------------------------------- Cartesian Forces: Max 1.161364197 RMS 0.428675583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.876247479 RMS 0.253779654 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 ITU= 0 0 1 0 Use linear search instead of GDIIS. Linear search step of 2.015 exceeds DXMaxT= 0.505 scaled by 0.501 Quartic linear search produced a step of 1.00167. Iteration 1 RMS(Cart)= 0.17456117 RMS(Int)= 0.07509436 Iteration 2 RMS(Cart)= 0.09245483 RMS(Int)= 0.01332243 Iteration 3 RMS(Cart)= 0.01272866 RMS(Int)= 0.00461918 Iteration 4 RMS(Cart)= 0.00003688 RMS(Int)= 0.00461909 Iteration 5 RMS(Cart)= 0.00000008 RMS(Int)= 0.00461909 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.23438 -0.02662 0.00074 0.00000 0.00074 4.23512 R2 4.23431 -0.02664 0.00070 0.00000 0.00070 4.23500 R3 3.03429 0.86042 0.36744 0.00000 0.36565 3.39994 R4 3.18677 0.61840 0.42565 0.00000 0.42632 3.61308 R5 4.23132 -0.02834 -0.00088 0.00000 -0.00088 4.23044 R6 4.23139 -0.02831 -0.00084 0.00000 -0.00084 4.23055 R7 3.37399 0.47760 0.48888 0.00000 0.48827 3.86226 R8 3.01555 0.87625 0.36450 0.00000 0.36630 3.38185 A1 1.94956 0.00152 -0.03089 0.00000 -0.04159 1.90798 A2 1.97307 -0.01731 0.07254 0.00000 0.07238 2.04545 A3 1.99452 -0.02231 0.06491 0.00000 0.06580 2.06032 A4 1.97617 -0.01737 0.07190 0.00000 0.07179 2.04796 A5 1.99162 -0.02230 0.06556 0.00000 0.06640 2.05802 A6 1.54776 0.09052 -0.26755 0.00000 -0.26642 1.28134 A7 1.94877 0.00460 -0.03162 0.00000 -0.04257 1.90621 A8 1.99880 -0.03381 0.06611 0.00000 0.06602 2.06482 A9 1.99235 -0.02840 0.07157 0.00000 0.07027 2.06262 A10 2.00173 -0.03370 0.06547 0.00000 0.06544 2.06717 A11 1.98930 -0.02846 0.07221 0.00000 0.07085 2.06015 A12 1.49404 0.14131 -0.27075 0.00000 -0.26490 1.22914 A13 1.58526 -0.07546 0.25492 0.00000 0.24814 1.83340 A14 1.65612 -0.15637 0.28338 0.00000 0.28318 1.93931 D1 -2.02322 -0.01409 0.03453 0.00000 0.04247 -1.98075 D2 2.02057 0.01437 -0.03479 0.00000 -0.04268 1.97789 D3 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D4 2.00339 0.02067 -0.03418 0.00000 -0.04100 1.96239 D5 -2.00628 -0.02034 0.03396 0.00000 0.04082 -1.96546 D6 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D7 1.99984 0.03031 -0.03552 0.00000 -0.04166 1.95817 D8 -1.99680 -0.03071 0.03576 0.00000 0.04187 -1.95493 D9 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D10 -2.00616 -0.02402 0.03793 0.00000 0.04510 -1.96106 D11 2.00899 0.02368 -0.03764 0.00000 -0.04486 1.96414 D12 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 Item Value Threshold Converged? Maximum Force 0.876247 0.000450 NO RMS Force 0.253780 0.000300 NO Maximum Displacement 0.676346 0.001800 NO RMS Displacement 0.274441 0.001200 NO Predicted change in Energy=-2.319079D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.167087 -0.021874 0.024741 2 13 0 2.885999 -0.021975 -0.020643 3 17 0 -1.462850 1.806238 -0.016108 4 17 0 -1.462701 -1.850023 -0.015687 5 17 0 4.182551 1.802930 -0.035897 6 17 0 4.182363 -1.847087 -0.035741 7 35 0 1.222805 -0.019238 1.167200 8 35 0 1.418078 -0.024323 -1.044299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.053423 0.000000 3 Cl 2.241129 4.717506 0.000000 4 Cl 2.241067 4.717307 3.656261 0.000000 5 Cl 4.717302 2.238651 5.645436 6.724087 0.000000 6 Cl 4.717284 2.238709 6.724253 5.645100 3.650017 7 Br 1.799172 2.043819 3.456200 3.458749 3.678021 8 Br 1.911962 1.789600 3.564810 3.562318 3.463819 6 7 8 6 Cl 0.000000 7 Br 3.680636 0.000000 8 Br 3.461348 2.220109 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.509920 0.000173 -0.021717 2 13 0 -1.543459 -0.000070 -0.005175 3 17 0 2.804781 -1.827715 -0.091150 4 17 0 2.804254 1.828543 -0.086096 5 17 0 -2.839860 -1.825125 0.003557 6 17 0 -2.840055 1.824888 0.008332 7 35 0 0.143483 -0.004090 1.148690 8 35 0 -0.096599 0.003765 -1.058386 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7659898 0.3520807 0.2957185 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 777.1664337742 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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= 681 LenP2D= 4041. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 4.32D-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 0.000135 -0.000238 0.000018 Ang= 0.03 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) = -2351.72770781 A.U. after 14 cycles NFock= 14 Conv=0.28D-08 -V/T= 2.0085 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 681 LenP2D= 4041. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.482417156 -0.000217290 -0.100780236 2 13 0.432223829 0.000309237 0.143298232 3 17 0.022756309 -0.025174816 -0.001051636 4 17 0.022766442 0.025171423 -0.001003407 5 17 -0.023889515 -0.025632205 0.001999909 6 17 -0.023869375 0.025638872 0.002046655 7 35 0.151304145 0.001415285 0.651224321 8 35 -0.098874679 -0.001510506 -0.695733838 ------------------------------------------------------------------- Cartesian Forces: Max 0.695733838 RMS 0.241161746 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.461632916 RMS 0.154588953 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 4 5 ITU= 0 0 0 1 0 Use linear search instead of GDIIS. Linear search step of 0.843 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 0.83752. Iteration 1 RMS(Cart)= 0.17895888 RMS(Int)= 0.04911438 Iteration 2 RMS(Cart)= 0.06351480 RMS(Int)= 0.00415374 Iteration 3 RMS(Cart)= 0.00054227 RMS(Int)= 0.00413293 Iteration 4 RMS(Cart)= 0.00000288 RMS(Int)= 0.00413293 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00413293 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.23512 -0.03367 0.00062 0.00000 0.00062 4.23574 R2 4.23500 -0.03368 0.00058 0.00000 0.00058 4.23559 R3 3.39994 0.46163 0.30624 0.00000 0.30450 3.70445 R4 3.61308 0.31020 0.35705 0.00000 0.35858 3.97167 R5 4.23044 -0.03474 -0.00074 0.00000 -0.00074 4.22970 R6 4.23055 -0.03474 -0.00071 0.00000 -0.00071 4.22984 R7 3.86226 0.23691 0.40893 0.00000 0.40745 4.26971 R8 3.38185 0.44736 0.30679 0.00000 0.30859 3.69044 A1 1.90798 0.01592 -0.03483 0.00000 -0.04376 1.86422 A2 2.04545 -0.04683 0.06062 0.00000 0.06019 2.10564 A3 2.06032 -0.04885 0.05511 0.00000 0.05560 2.11592 A4 2.04796 -0.04655 0.06012 0.00000 0.05973 2.10769 A5 2.05802 -0.04920 0.05561 0.00000 0.05606 2.11408 A6 1.28134 0.21538 -0.22313 0.00000 -0.22029 1.06105 A7 1.90621 0.01832 -0.03565 0.00000 -0.04452 1.86169 A8 2.06482 -0.05293 0.05530 0.00000 0.05543 2.12025 A9 2.06262 -0.04926 0.05885 0.00000 0.05799 2.12061 A10 2.06717 -0.05253 0.05480 0.00000 0.05497 2.12214 A11 2.06015 -0.04962 0.05934 0.00000 0.05844 2.11858 A12 1.22914 0.23308 -0.22186 0.00000 -0.21727 1.01187 A13 1.83340 -0.19412 0.20782 0.00000 0.20040 2.03381 A14 1.93931 -0.25434 0.23717 0.00000 0.23715 2.17646 D1 -1.98075 -0.04239 0.03557 0.00000 0.04246 -1.93829 D2 1.97789 0.04272 -0.03575 0.00000 -0.04261 1.93528 D3 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D4 1.96239 0.04937 -0.03434 0.00000 -0.04050 1.92189 D5 -1.96546 -0.04903 0.03419 0.00000 0.04038 -1.92508 D6 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 D7 1.95817 0.05393 -0.03489 0.00000 -0.04079 1.91738 D8 -1.95493 -0.05429 0.03507 0.00000 0.04093 -1.91400 D9 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 D10 -1.96106 -0.04833 0.03777 0.00000 0.04428 -1.91678 D11 1.96414 0.04800 -0.03757 0.00000 -0.04410 1.92004 D12 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.461633 0.000450 NO RMS Force 0.154589 0.000300 NO Maximum Displacement 0.586870 0.001800 NO RMS Displacement 0.239626 0.001200 NO Predicted change in Energy=-6.478850D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.435177 -0.021867 0.030178 2 13 0 3.156678 -0.021977 -0.024276 3 17 0 -1.770399 1.777689 -0.023746 4 17 0 -1.770202 -1.821485 -0.023231 5 17 0 4.493109 1.773271 -0.053319 6 17 0 4.492854 -1.817511 -0.053136 7 35 0 1.201806 -0.019491 1.108646 8 35 0 1.430487 -0.023982 -0.937550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.592267 0.000000 3 Cl 2.241457 5.245463 0.000000 4 Cl 2.241377 5.245224 3.599174 0.000000 5 Cl 5.245712 2.238260 6.263579 7.221651 0.000000 6 Cl 5.245643 2.238335 7.221819 6.263129 3.590783 7 Br 1.960309 2.259434 3.653241 3.655292 3.923880 8 Br 2.101715 1.952897 3.785067 3.783042 3.659458 6 7 8 6 Cl 0.000000 7 Br 3.926017 0.000000 8 Br 3.657461 2.058939 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.776988 0.000164 -0.024518 2 13 0 -1.815254 -0.000047 -0.011018 3 17 0 3.111105 -1.799201 -0.105414 4 17 0 3.110610 1.799970 -0.101447 5 17 0 -3.151842 -1.795405 -0.016496 6 17 0 -3.151891 1.795376 -0.012876 7 35 0 0.160699 -0.003414 1.084719 8 35 0 -0.106649 0.003011 -0.956779 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8180122 0.2947639 0.2526166 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 739.4966193179 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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= 665 LenP2D= 3929. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 9.12D-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 0.000161 -0.000029 0.000009 Ang= 0.02 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) = -2351.80610429 A.U. after 14 cycles NFock= 14 Conv=0.81D-08 -V/T= 2.0089 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 665 LenP2D= 3929. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.253618273 -0.000089032 -0.048007038 2 13 0.225269640 0.000114180 0.060340649 3 17 0.027993355 -0.025151446 -0.000794071 4 17 0.027996850 0.025143463 -0.000767525 5 17 -0.028821287 -0.025306491 0.002585620 6 17 -0.028806384 0.025322142 0.002613805 7 35 0.049564811 0.001409428 0.667518804 8 35 -0.019578710 -0.001442245 -0.683490244 ------------------------------------------------------------------- Cartesian Forces: Max 0.683490244 RMS 0.208405428 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.426953783 RMS 0.173341839 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 -- RFO/linear search Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.15326 0.17075 0.17088 0.17088 0.17088 Eigenvalues --- 0.17737 0.17771 0.18139 0.18170 0.19905 Eigenvalues --- 0.21071 0.22921 0.23193 0.27282 0.69200 Eigenvalues --- 6.43332 10.60631 11.73076 RFO step: Lambda=-7.59648239D-01 EMin= 1.53263365D-01 Quartic linear search produced a step of -0.26803. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.638 Iteration 1 RMS(Cart)= 0.11306374 RMS(Int)= 0.01270423 Iteration 2 RMS(Cart)= 0.02060877 RMS(Int)= 0.00134522 Iteration 3 RMS(Cart)= 0.00014114 RMS(Int)= 0.00133557 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00133557 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.23574 -0.03685 -0.00017 -0.02402 -0.02419 4.21155 R2 4.23559 -0.03685 -0.00016 -0.02402 -0.02418 4.21141 R3 3.70445 0.30291 -0.08162 0.16757 0.08557 3.79002 R4 3.97167 0.22328 -0.09611 0.18797 0.09255 4.06422 R5 4.22970 -0.03754 0.00020 -0.02476 -0.02456 4.20513 R6 4.22984 -0.03754 0.00019 -0.02476 -0.02457 4.20527 R7 4.26971 0.20317 -0.10921 0.20716 0.09727 4.36698 R8 3.69044 0.25726 -0.08271 0.16567 0.08339 3.77383 A1 1.86422 0.03388 0.01173 0.00884 0.01683 1.88105 A2 2.10564 -0.08340 -0.01613 -0.03261 -0.04939 2.05624 A3 2.11592 -0.08336 -0.01490 -0.03393 -0.05002 2.06590 A4 2.10769 -0.08275 -0.01601 -0.03238 -0.04904 2.05865 A5 2.11408 -0.08411 -0.01502 -0.03421 -0.05042 2.06367 A6 1.06105 0.39672 0.05904 0.16912 0.22916 1.29021 A7 1.86169 0.03553 0.01193 0.00965 0.01809 1.87977 A8 2.12025 -0.08358 -0.01486 -0.03287 -0.04865 2.07160 A9 2.12061 -0.07970 -0.01554 -0.02993 -0.04585 2.07476 A10 2.12214 -0.08281 -0.01473 -0.03259 -0.04825 2.07389 A11 2.11858 -0.08043 -0.01566 -0.03018 -0.04622 2.07237 A12 1.01187 0.39495 0.05823 0.16163 0.21991 1.23178 A13 2.03381 -0.36471 -0.05371 -0.15364 -0.20944 1.82436 A14 2.17646 -0.42695 -0.06356 -0.17710 -0.23964 1.93683 D1 -1.93829 -0.09569 -0.01138 -0.04166 -0.05169 -1.98998 D2 1.93528 0.09610 0.01142 0.04190 0.05197 1.98725 D3 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 D4 1.92189 0.10369 0.01085 0.04722 0.05634 1.97823 D5 -1.92508 -0.10330 -0.01082 -0.04698 -0.05606 -1.98114 D6 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 D7 1.91738 0.10509 0.01093 0.04578 0.05483 1.97221 D8 -1.91400 -0.10550 -0.01097 -0.04603 -0.05511 -1.96911 D9 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 D10 -1.91678 -0.09879 -0.01187 -0.04091 -0.05132 -1.96810 D11 1.92004 0.09842 0.01182 0.04069 0.05106 1.97109 D12 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 Item Value Threshold Converged? Maximum Force 0.426954 0.000450 NO RMS Force 0.173342 0.000300 NO Maximum Displacement 0.447186 0.001800 NO RMS Displacement 0.130890 0.001200 NO Predicted change in Energy=-4.440610D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.347137 -0.021851 0.032575 2 13 0 3.071032 -0.022000 -0.031727 3 17 0 -1.659639 1.778548 -0.020518 4 17 0 -1.659442 -1.822313 -0.020038 5 17 0 4.383742 1.774808 -0.039409 6 17 0 4.383595 -1.819008 -0.039261 7 35 0 1.193923 -0.018979 1.316135 8 35 0 1.433082 -0.024557 -1.174191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.418774 0.000000 3 Cl 2.228658 5.061754 0.000000 4 Cl 2.228581 5.061487 3.600861 0.000000 5 Cl 5.061066 2.225261 6.043412 7.032762 0.000000 6 Cl 5.061103 2.225334 7.033025 6.043069 3.593816 7 Br 2.005593 2.310905 3.627749 3.630299 3.902578 8 Br 2.150691 1.997026 3.761259 3.758684 3.637560 6 7 8 6 Cl 0.000000 7 Br 3.905280 0.000000 8 Br 3.635058 2.501790 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.688326 0.000215 -0.025501 2 13 0 -1.730407 -0.000071 -0.008665 3 17 0 2.999409 -1.799857 -0.113340 4 17 0 2.998801 1.800996 -0.105630 5 17 0 -3.042718 -1.797078 0.011204 6 17 0 -3.042990 1.796731 0.018558 7 35 0 0.178161 -0.005482 1.294262 8 35 0 -0.120032 0.005044 -1.189671 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7247766 0.3003342 0.2673268 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 744.5846393385 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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= 669 LenP2D= 3975. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 7.22D-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= 0.999998 -0.000527 -0.002030 -0.000018 Ang= -0.24 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) = -2352.14414288 A.U. after 13 cycles NFock= 13 Conv=0.62D-08 -V/T= 2.0093 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 669 LenP2D= 3975. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.204257517 -0.000089712 -0.047634627 2 13 0.181566091 0.000138754 0.070118382 3 17 0.023467431 -0.022652963 -0.001010836 4 17 0.023472762 0.022645912 -0.000976564 5 17 -0.024534825 -0.023047510 0.001820173 6 17 -0.024521007 0.023058523 0.001854265 7 35 0.074835159 0.000608263 0.296049972 8 35 -0.050028095 -0.000661267 -0.320220766 ------------------------------------------------------------------- Cartesian Forces: Max 0.320220766 RMS 0.108889552 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.198493323 RMS 0.074880628 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 -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -3.38D-01 DEPred=-4.44D-01 R= 7.61D-01 TightC=F SS= 1.41D+00 RLast= 5.28D-01 DXNew= 8.4853D-01 1.5853D+00 Trust test= 7.61D-01 RLast= 5.28D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Linear search step of 1.013 exceeds DXMaxT= 0.849 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.13958796 RMS(Int)= 0.08527469 Iteration 2 RMS(Cart)= 0.14687884 RMS(Int)= 0.01438028 Iteration 3 RMS(Cart)= 0.01669349 RMS(Int)= 0.00989239 Iteration 4 RMS(Cart)= 0.00013614 RMS(Int)= 0.00989193 Iteration 5 RMS(Cart)= 0.00000071 RMS(Int)= 0.00989193 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.21155 -0.03210 -0.04837 0.00000 -0.04837 4.16318 R2 4.21141 -0.03209 -0.04836 0.00000 -0.04836 4.16305 R3 3.79002 0.19849 0.17115 0.00000 0.17057 3.96060 R4 4.06422 0.12286 0.18510 0.00000 0.18860 4.25282 R5 4.20513 -0.03309 -0.04913 0.00000 -0.04913 4.15601 R6 4.20527 -0.03309 -0.04914 0.00000 -0.04914 4.15614 R7 4.36698 0.08567 0.19453 0.00000 0.19102 4.55800 R8 3.77383 0.19057 0.16678 0.00000 0.16764 3.94147 A1 1.88105 0.01617 0.03366 0.00000 0.00490 1.88596 A2 2.05624 -0.03034 -0.09879 0.00000 -0.10370 1.95255 A3 2.06590 -0.03432 -0.10003 0.00000 -0.10676 1.95915 A4 2.05865 -0.03018 -0.09808 0.00000 -0.10296 1.95569 A5 2.06367 -0.03452 -0.10083 0.00000 -0.10758 1.95609 A6 1.29021 0.13168 0.45833 0.00000 0.46370 1.75391 A7 1.87977 0.01796 0.03617 0.00000 0.00902 1.88880 A8 2.07160 -0.03567 -0.09730 0.00000 -0.10196 1.96964 A9 2.07476 -0.03137 -0.09169 0.00000 -0.09450 1.98026 A10 2.07389 -0.03545 -0.09650 0.00000 -0.10115 1.97274 A11 2.07237 -0.03157 -0.09243 0.00000 -0.09527 1.97710 A12 1.23178 0.13764 0.43983 0.00000 0.43928 1.67106 A13 1.82436 -0.11933 -0.41888 0.00000 -0.43118 1.39318 A14 1.93683 -0.15000 -0.47927 0.00000 -0.47179 1.46503 D1 -1.98998 -0.02268 -0.10337 0.00000 -0.09211 -2.08209 D2 1.98725 0.02288 0.10394 0.00000 0.09268 2.07993 D3 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 D4 1.97823 0.02927 0.11267 0.00000 0.09907 2.07729 D5 -1.98114 -0.02906 -0.11212 0.00000 -0.09850 -2.07964 D6 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 D7 1.97221 0.03054 0.10965 0.00000 0.09536 2.06757 D8 -1.96911 -0.03077 -0.11023 0.00000 -0.09595 -2.06505 D9 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 D10 -1.96810 -0.02559 -0.10263 0.00000 -0.09101 -2.05911 D11 1.97109 0.02540 0.10211 0.00000 0.09049 2.06158 D12 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 Item Value Threshold Converged? Maximum Force 0.198493 0.000450 NO RMS Force 0.074881 0.000300 NO Maximum Displacement 0.831231 0.001800 NO RMS Displacement 0.290935 0.001200 NO Predicted change in Energy=-2.331394D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.084846 -0.021812 0.041098 2 13 0 2.816232 -0.022052 -0.046805 3 17 0 -1.377551 1.761073 -0.019849 4 17 0 -1.377310 -1.804794 -0.019578 5 17 0 4.105164 1.759679 -0.017656 6 17 0 4.105235 -1.803818 -0.017694 7 35 0 1.172227 -0.017840 1.718110 8 35 0 1.440005 -0.025787 -1.614059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.902409 0.000000 3 Cl 2.203062 4.557201 0.000000 4 Cl 2.202991 4.556830 3.565866 0.000000 5 Cl 4.553388 2.199264 5.482716 6.539341 0.000000 6 Cl 4.553655 2.199333 6.539831 5.482545 3.563497 7 Br 2.095857 2.411990 3.561797 3.565516 3.843771 8 Br 2.250496 2.085737 3.697701 3.693846 3.583220 6 7 8 6 Cl 0.000000 7 Br 3.847762 0.000000 8 Br 3.579557 3.342921 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.424094 0.001075 -0.038609 2 13 0 -1.477951 -0.000379 0.007355 3 17 0 2.713079 -1.778655 -0.195324 4 17 0 2.711918 1.786469 -0.122546 5 17 0 -2.763701 -1.783879 0.059669 6 17 0 -2.764706 1.778882 0.132081 7 35 0 0.245701 -0.038442 1.694148 8 35 0 -0.175469 0.036815 -1.621281 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5736823 0.3146237 0.3130594 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 766.9070156632 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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= 683 LenP2D= 4061. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 3.32D-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= 0.999902 -0.009173 -0.010588 -0.000189 Ang= -1.61 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) = -2352.31859094 A.U. after 13 cycles NFock= 13 Conv=0.82D-08 -V/T= 2.0095 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 683 LenP2D= 4061. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.139607286 -0.000062117 -0.039755837 2 13 0.126485333 0.000124522 0.065766084 3 17 0.017651946 -0.015641097 -0.001568998 4 17 0.017656982 0.015632068 -0.001472229 5 17 -0.018960798 -0.016541145 0.001703079 6 17 -0.018947642 0.016546893 0.001791300 7 35 0.054795745 0.000114310 0.087832833 8 35 -0.039074280 -0.000173435 -0.114296233 ------------------------------------------------------------------- Cartesian Forces: Max 0.139607286 RMS 0.053654430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.109787816 RMS 0.028971247 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 -- RFO/linear search Update second derivatives using D2CorX and points 7 8 ITU= 0 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Linear search step of 1.121 exceeds DXMaxT= 0.849 but not scaled. Quartic linear search produced a step of 1.09986. Iteration 1 RMS(Cart)= 0.15775732 RMS(Int)= 0.10103782 Iteration 2 RMS(Cart)= 0.16981371 RMS(Int)= 0.02668353 Iteration 3 RMS(Cart)= 0.05057256 RMS(Int)= 0.01343364 Iteration 4 RMS(Cart)= 0.00060431 RMS(Int)= 0.01341642 Iteration 5 RMS(Cart)= 0.00000301 RMS(Int)= 0.01341642 Iteration 6 RMS(Cart)= 0.00000004 RMS(Int)= 0.01341642 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.16318 -0.02297 -0.05320 0.00000 -0.05320 4.10998 R2 4.16305 -0.02297 -0.05319 0.00000 -0.05319 4.10986 R3 3.96060 0.10247 0.18761 0.00000 0.19163 4.15222 R4 4.25282 0.04902 0.20744 0.00000 0.21339 4.46621 R5 4.15601 -0.02449 -0.05403 0.00000 -0.05403 4.10197 R6 4.15614 -0.02449 -0.05404 0.00000 -0.05404 4.10209 R7 4.55800 0.01766 0.21010 0.00000 0.20416 4.76216 R8 3.94147 0.10979 0.18438 0.00000 0.18074 4.12221 A1 1.88596 0.00965 0.00539 0.00000 -0.03398 1.85197 A2 1.95255 0.00432 -0.11405 0.00000 -0.12580 1.82675 A3 1.95915 -0.00363 -0.11742 0.00000 -0.13043 1.82871 A4 1.95569 0.00413 -0.11324 0.00000 -0.12489 1.83080 A5 1.95609 -0.00347 -0.11832 0.00000 -0.13140 1.82468 A6 1.75391 -0.01240 0.51001 0.00000 0.51462 2.26853 A7 1.88880 0.01095 0.00992 0.00000 -0.02655 1.86225 A8 1.96964 -0.00596 -0.11215 0.00000 -0.11981 1.84983 A9 1.98026 0.00067 -0.10394 0.00000 -0.11025 1.87001 A10 1.97274 -0.00608 -0.11125 0.00000 -0.11886 1.85388 A11 1.97710 0.00082 -0.10479 0.00000 -0.11117 1.86592 A12 1.67106 -0.00261 0.48314 0.00000 0.47458 2.14564 A13 1.39318 0.01250 -0.47424 0.00000 -0.48082 0.91236 A14 1.46503 0.00252 -0.51891 0.00000 -0.50838 0.95665 D1 -2.08209 0.00933 -0.10131 0.00000 -0.08726 -2.16935 D2 2.07993 -0.00927 0.10194 0.00000 0.08795 2.16788 D3 0.00001 0.00000 0.00001 0.00000 0.00002 0.00003 D4 2.07729 -0.00364 0.10896 0.00000 0.09129 2.16859 D5 -2.07964 0.00375 -0.10833 0.00000 -0.09060 -2.17024 D6 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00003 D7 2.06757 -0.00268 0.10489 0.00000 0.08670 2.15427 D8 -2.06505 0.00256 -0.10553 0.00000 -0.08739 -2.15244 D9 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00003 D10 -2.05911 0.00801 -0.10010 0.00000 -0.08598 -2.14509 D11 2.06158 -0.00808 0.09953 0.00000 0.08538 2.14696 D12 0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 Item Value Threshold Converged? Maximum Force 0.109788 0.000450 NO RMS Force 0.028971 0.000300 NO Maximum Displacement 0.775351 0.001800 NO RMS Displacement 0.365308 0.001200 NO Predicted change in Energy=-1.790927D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.325452 -0.021748 0.057708 2 13 0 2.419870 -0.022133 -0.067720 3 17 0 -0.979501 1.716358 -0.021752 4 17 0 -0.979146 -1.760029 -0.022000 5 17 0 3.713731 1.719483 -0.000573 6 17 0 3.714078 -1.763590 -0.001054 7 35 0 1.135257 -0.016438 2.100292 8 35 0 1.449413 -0.027255 -2.021336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.098170 0.000000 3 Cl 2.174909 3.818401 0.000000 4 Cl 2.174845 3.817811 3.476387 0.000000 5 Cl 3.809949 2.170671 4.693280 5.842136 0.000000 6 Cl 3.810545 2.170735 5.842957 4.693272 3.483073 7 Br 2.197262 2.520028 3.460903 3.466256 3.751744 8 Br 2.363417 2.181382 3.596963 3.591343 3.501672 6 7 8 6 Cl 0.000000 7 Br 3.757461 0.000000 8 Br 3.496442 4.133597 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.999602 0.156372 -0.000248 2 13 0 -1.077689 -0.138893 0.000071 3 17 0 2.264645 0.479480 -1.739643 4 17 0 2.259789 0.510237 1.736605 5 17 0 -2.329859 -0.478337 -1.740233 6 17 0 -2.334762 -0.447292 1.742698 7 35 0 0.613919 -2.006736 0.012978 8 35 0 -0.516825 1.969115 -0.012635 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4682548 0.3972667 0.3358900 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 816.6764375432 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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= 695 LenP2D= 4252. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 8.21D-04 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= 0.715211 -0.694635 -0.053891 -0.055233 Ang= -88.68 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) = -2352.23449370 A.U. after 14 cycles NFock= 14 Conv=0.20D-08 -V/T= 2.0094 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 695 LenP2D= 4252. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.222829622 -0.000034268 -0.020997562 2 13 0.215773432 0.000081305 0.039665903 3 17 0.013879010 -0.005422067 -0.002444026 4 17 0.013898756 0.005429400 -0.002222387 5 17 -0.015243034 -0.007199195 0.002627830 6 17 -0.015204804 0.007186949 0.002810423 7 35 0.029972410 -0.000084515 0.031688847 8 35 -0.020246149 0.000042391 -0.051129026 ------------------------------------------------------------------- Cartesian Forces: Max 0.222829622 RMS 0.065888017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.150652651 RMS 0.057470443 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 -- RFO/linear search Update second derivatives using D2CorX and points 9 8 ITU= 0 0 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.75816. Iteration 1 RMS(Cart)= 0.17122418 RMS(Int)= 0.05413821 Iteration 2 RMS(Cart)= 0.11389601 RMS(Int)= 0.00400376 Iteration 3 RMS(Cart)= 0.00338249 RMS(Int)= 0.00124715 Iteration 4 RMS(Cart)= 0.00000135 RMS(Int)= 0.00124715 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00124715 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.10998 -0.01257 0.04034 0.00000 0.04034 4.15032 R2 4.10986 -0.01260 0.04033 0.00000 0.04033 4.15019 R3 4.15222 0.06936 -0.14529 0.00000 -0.14561 4.00662 R4 4.46621 0.04944 -0.16178 0.00000 -0.16233 4.30388 R5 4.10197 -0.01478 0.04097 0.00000 0.04097 4.14294 R6 4.10209 -0.01474 0.04097 0.00000 0.04097 4.14307 R7 4.76216 0.03695 -0.15479 0.00000 -0.15425 4.60792 R8 4.12221 0.08833 -0.13703 0.00000 -0.13675 3.98547 A1 1.85197 0.01437 0.02576 0.00000 0.02953 1.88151 A2 1.82675 0.04619 0.09538 0.00000 0.09672 1.92346 A3 1.82871 0.03363 0.09889 0.00000 0.10040 1.92911 A4 1.83080 0.04567 0.09469 0.00000 0.09602 1.92682 A5 1.82468 0.03414 0.09963 0.00000 0.10114 1.92583 A6 2.26853 -0.15065 -0.39017 0.00000 -0.39096 1.87758 A7 1.86225 0.01417 0.02013 0.00000 0.02343 1.88568 A8 1.84983 0.02695 0.09084 0.00000 0.09167 1.94149 A9 1.87001 0.03878 0.08359 0.00000 0.08425 1.95426 A10 1.85388 0.02653 0.09012 0.00000 0.09094 1.94482 A11 1.86592 0.03924 0.08429 0.00000 0.08495 1.95088 A12 2.14564 -0.13066 -0.35981 0.00000 -0.35877 1.78687 A13 0.91236 0.14029 0.36454 0.00000 0.36500 1.27736 A14 0.95665 0.14103 0.38544 0.00000 0.38473 1.34138 D1 -2.16935 0.02566 0.06616 0.00000 0.06502 -2.10433 D2 2.16788 -0.02581 -0.06668 0.00000 -0.06555 2.10233 D3 0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00001 D4 2.16859 -0.02097 -0.06922 0.00000 -0.06783 2.10076 D5 -2.17024 0.02087 0.06869 0.00000 0.06728 -2.10295 D6 -0.00003 0.00001 0.00001 0.00000 0.00001 -0.00002 D7 2.15427 -0.01968 -0.06573 0.00000 -0.06420 2.09007 D8 -2.15244 0.01976 0.06625 0.00000 0.06473 -2.08771 D9 -0.00003 0.00000 0.00001 0.00000 0.00001 -0.00002 D10 -2.14509 0.02663 0.06519 0.00000 0.06395 -2.08114 D11 2.14696 -0.02648 -0.06473 0.00000 -0.06349 2.08347 D12 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 Item Value Threshold Converged? Maximum Force 0.150653 0.000450 NO RMS Force 0.057470 0.000300 NO Maximum Displacement 0.609272 0.001800 NO RMS Displacement 0.281570 0.001200 NO Predicted change in Energy=-3.666302D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.003040 -0.021800 0.044370 2 13 0 2.730897 -0.022069 -0.051352 3 17 0 -1.289461 1.752694 -0.019997 4 17 0 -1.289197 -1.796407 -0.019799 5 17 0 4.018277 1.752078 -0.013270 6 17 0 4.018412 -1.796204 -0.013371 7 35 0 1.165007 -0.017503 1.817814 8 35 0 1.442181 -0.026142 -1.720829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.729537 0.000000 3 Cl 2.196253 4.394775 0.000000 4 Cl 2.196184 4.394364 3.549101 0.000000 5 Cl 4.390000 2.192349 5.307742 6.384440 0.000000 6 Cl 4.390337 2.192417 6.385000 5.307612 3.548282 7 Br 2.120209 2.438404 3.540559 3.544634 3.824322 8 Br 2.277516 2.109019 3.676813 3.672570 3.565683 6 7 8 6 Cl 0.000000 7 Br 3.828699 0.000000 8 Br 3.561670 3.549492 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.335357 0.047722 -0.005568 2 13 0 -1.393383 -0.017831 0.001906 3 17 0 2.622390 -0.031504 -1.783431 4 17 0 2.620913 0.406286 1.738565 5 17 0 -2.675636 -0.350211 -1.745019 6 17 0 -2.677001 0.087783 1.776127 7 35 0 0.280444 -1.777931 0.216779 8 35 0 -0.205787 1.712257 -0.208736 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5422056 0.3298652 0.3191599 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 775.9964708845 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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= 687 LenP2D= 4092. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 2.51D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Lowest energy guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.756142 -0.654376 -0.004735 -0.004325 Ang= -81.75 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995845 0.057255 0.004226 0.070682 Ang= 10.45 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.32214676 A.U. after 10 cycles NFock= 10 Conv=0.84D-08 -V/T= 2.0095 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 687 LenP2D= 4092. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.135584822 -0.000085911 -0.036618706 2 13 0.124572990 0.000153190 0.061459387 3 17 0.016631479 -0.013446888 -0.001742915 4 17 0.016653826 0.013459710 -0.001635510 5 17 -0.017990848 -0.014525998 0.001880494 6 17 -0.017950465 0.014514406 0.001962549 7 35 0.047589297 0.000045502 0.067549259 8 35 -0.033921458 -0.000114013 -0.092854558 ------------------------------------------------------------------- Cartesian Forces: Max 0.135584822 RMS 0.048996932 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.097885861 RMS 0.027287540 Search for a local minimum. Step number 10 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 8 10 ITU= 0 0 0 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.15331 0.15541 0.17088 0.17088 0.17090 Eigenvalues --- 0.17188 0.17776 0.19220 0.20185 0.21198 Eigenvalues --- 0.21809 0.21871 0.22296 0.22314 0.31184 Eigenvalues --- 6.85242 11.08904 11.59181 RFO step: Lambda=-5.46573324D-02 EMin= 1.53312776D-01 Quartic linear search produced a step of -0.20811. Iteration 1 RMS(Cart)= 0.08839763 RMS(Int)= 0.00219238 Iteration 2 RMS(Cart)= 0.00313155 RMS(Int)= 0.00053708 Iteration 3 RMS(Cart)= 0.00000506 RMS(Int)= 0.00053706 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00053706 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.15032 -0.02060 0.00268 -0.09180 -0.08912 4.06119 R2 4.15019 -0.02063 0.00268 -0.09190 -0.08923 4.06096 R3 4.00662 0.08928 -0.00958 0.14354 0.13391 4.14053 R4 4.30388 0.04205 -0.01063 0.16784 0.15720 4.46109 R5 4.14294 -0.02229 0.00272 -0.09917 -0.09645 4.04649 R6 4.14307 -0.02225 0.00272 -0.09903 -0.09631 4.04676 R7 4.60792 0.01403 -0.01039 0.19018 0.17980 4.78771 R8 3.98547 0.09789 -0.00916 0.14453 0.13542 4.12089 A1 1.88151 0.01021 0.00093 0.00721 0.00733 1.88884 A2 1.92346 0.00974 0.00605 0.03238 0.03761 1.96107 A3 1.92911 0.00079 0.00625 0.00003 0.00660 1.93571 A4 1.92682 0.00949 0.00601 0.03163 0.03683 1.96365 A5 1.92583 0.00102 0.00630 0.00070 0.00729 1.93312 A6 1.87758 -0.03098 -0.02574 -0.07100 -0.09682 1.78075 A7 1.88568 0.01128 0.00065 0.01084 0.01070 1.89638 A8 1.94149 -0.00195 0.00586 -0.00069 0.00539 1.94688 A9 1.95426 0.00581 0.00541 0.02852 0.03300 1.98725 A10 1.94482 -0.00211 0.00581 -0.00119 0.00487 1.94968 A11 1.95088 0.00600 0.00546 0.02913 0.03364 1.98452 A12 1.78687 -0.02047 -0.02410 -0.06900 -0.09308 1.69379 A13 1.27736 0.02936 0.02410 0.06701 0.09104 1.36840 A14 1.34138 0.02208 0.02573 0.07299 0.09886 1.44024 D1 -2.10433 0.01238 0.00463 0.02467 0.03038 -2.07395 D2 2.10233 -0.01233 -0.00466 -0.02445 -0.03016 2.07216 D3 0.00001 0.00000 0.00000 0.00002 0.00002 0.00003 D4 2.10076 -0.00687 -0.00488 -0.00454 -0.00892 2.09184 D5 -2.10295 0.00695 0.00485 0.00487 0.00924 -2.09371 D6 -0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00004 D7 2.09007 -0.00584 -0.00468 -0.00643 -0.01061 2.07946 D8 -2.08771 0.00575 0.00472 0.00609 0.01027 -2.07744 D9 -0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00003 D10 -2.08114 0.01150 0.00458 0.02760 0.03312 -2.04802 D11 2.08347 -0.01153 -0.00455 -0.02766 -0.03316 2.05030 D12 0.00001 0.00000 0.00000 0.00002 0.00002 0.00003 Item Value Threshold Converged? Maximum Force 0.097886 0.000450 NO RMS Force 0.027288 0.000300 NO Maximum Displacement 0.255150 0.001800 NO RMS Displacement 0.090605 0.001200 NO Predicted change in Energy=-3.218059D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.129365 -0.021770 0.059915 2 13 0 2.865917 -0.022105 -0.067448 3 17 0 -1.386122 1.719241 -0.029729 4 17 0 -1.385860 -1.762862 -0.028852 5 17 0 4.113197 1.717493 -0.009949 6 17 0 4.113495 -1.761654 -0.009731 7 35 0 1.175718 -0.018038 1.819900 8 35 0 1.432176 -0.025658 -1.710538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.997988 0.000000 3 Cl 2.149091 4.594948 0.000000 4 Cl 2.148968 4.594489 3.482103 0.000000 5 Cl 4.585766 2.141312 5.499356 6.507907 0.000000 6 Cl 4.586274 2.141451 6.508673 5.499388 3.479147 7 Br 2.191074 2.533549 3.605870 3.608875 3.871589 8 Br 2.360705 2.180681 3.716530 3.713122 3.621940 6 7 8 6 Cl 0.000000 7 Br 3.875342 0.000000 8 Br 3.618825 3.539749 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.468788 0.023443 -0.000591 2 13 0 -1.529173 0.010541 -0.000617 3 17 0 2.720464 0.107172 -1.745552 4 17 0 2.719267 0.235321 1.734192 5 17 0 -2.771911 -0.169639 -1.735077 6 17 0 -2.773172 -0.040943 1.741689 7 35 0 0.247464 -1.794568 0.062750 8 35 0 -0.173864 1.717873 -0.059994 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5528758 0.3144528 0.3018976 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 767.2029026699 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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= 683 LenP2D= 4057. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 3.81D-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= 0.999041 -0.043282 0.000497 0.006546 Ang= -5.02 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) = -2352.36459966 A.U. after 12 cycles NFock= 12 Conv=0.71D-08 -V/T= 2.0096 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 683 LenP2D= 4057. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.085196087 -0.000017981 -0.024790666 2 13 0.075202090 0.000049673 0.043083188 3 17 0.011390237 -0.004940237 -0.001158357 4 17 0.011380112 0.004903211 -0.001092530 5 17 -0.012006308 -0.004960237 0.001368248 6 17 -0.012010967 0.005004747 0.001427129 7 35 0.038027353 0.000010708 0.038555128 8 35 -0.026786430 -0.000049883 -0.057392139 ------------------------------------------------------------------- Cartesian Forces: Max 0.085196087 RMS 0.030943915 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.063640809 RMS 0.017105096 Search for a local minimum. Step number 11 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 8 10 11 DE= -4.25D-02 DEPred=-3.22D-02 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 4.17D-01 DXNew= 1.4270D+00 1.2500D+00 Trust test= 1.32D+00 RLast= 4.17D-01 DXMaxT set to 1.25D+00 ITU= 1 0 0 0 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.13106 0.15330 0.16247 0.17088 0.17088 Eigenvalues --- 0.17091 0.18128 0.18846 0.20620 0.21336 Eigenvalues --- 0.21373 0.21524 0.21852 0.22196 0.22287 Eigenvalues --- 6.98734 11.00532 11.73441 RFO step: Lambda=-7.42350514D-03 EMin= 1.31060325D-01 Quartic linear search produced a step of 1.95782. Iteration 1 RMS(Cart)= 0.10369799 RMS(Int)= 0.04169234 Iteration 2 RMS(Cart)= 0.04562578 RMS(Int)= 0.00424696 Iteration 3 RMS(Cart)= 0.00024173 RMS(Int)= 0.00424534 Iteration 4 RMS(Cart)= 0.00000053 RMS(Int)= 0.00424534 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.06119 -0.01061 -0.17449 -0.00890 -0.18339 3.87780 R2 4.06096 -0.01058 -0.17469 -0.00820 -0.18288 3.87808 R3 4.14053 0.05802 0.26218 0.02461 0.28655 4.42708 R4 4.46109 0.02334 0.30778 0.02703 0.33487 4.79596 R5 4.04649 -0.01099 -0.18882 -0.00141 -0.19023 3.85626 R6 4.04676 -0.01102 -0.18856 -0.00226 -0.19082 3.85593 R7 4.78771 0.00147 0.35201 0.02695 0.37890 5.16661 R8 4.12089 0.06364 0.26513 0.02408 0.28946 4.41035 A1 1.88884 0.01169 0.01435 0.07894 0.08652 1.97536 A2 1.96107 0.00348 0.07363 -0.01895 0.04575 2.00682 A3 1.93571 -0.00238 0.01293 -0.04240 -0.02908 1.90663 A4 1.96365 0.00334 0.07211 -0.01912 0.04418 2.00783 A5 1.93312 -0.00225 0.01428 -0.04219 -0.02770 1.90542 A6 1.78075 -0.01554 -0.18956 0.03595 -0.15497 1.62578 A7 1.89638 0.01275 0.02094 0.08417 0.09845 1.99483 A8 1.94688 -0.00438 0.01055 -0.04485 -0.03450 1.91238 A9 1.98725 0.00088 0.06461 -0.02100 0.03402 2.02128 A10 1.94968 -0.00448 0.00953 -0.04507 -0.03559 1.91410 A11 1.98452 0.00100 0.06586 -0.02068 0.03550 2.02002 A12 1.69379 -0.00867 -0.18224 0.03382 -0.14957 1.54422 A13 1.36840 0.01509 0.17824 -0.03361 0.14511 1.51351 A14 1.44024 0.00912 0.19356 -0.03616 0.15943 1.59967 D1 -2.07395 0.01029 0.05948 0.03777 0.10282 -1.97113 D2 2.07216 -0.01024 -0.05905 -0.03761 -0.10205 1.97011 D3 0.00003 0.00000 0.00003 -0.00002 0.00002 0.00005 D4 2.09184 -0.00579 -0.01747 -0.02158 -0.03496 2.05688 D5 -2.09371 0.00586 0.01809 0.02176 0.03591 -2.05780 D6 -0.00004 0.00000 -0.00004 0.00002 -0.00002 -0.00006 D7 2.07946 -0.00510 -0.02077 -0.02240 -0.03881 2.04065 D8 -2.07744 0.00503 0.02011 0.02212 0.03777 -2.03967 D9 -0.00003 0.00000 -0.00004 0.00002 -0.00002 -0.00006 D10 -2.04802 0.00960 0.06483 0.04045 0.10967 -1.93835 D11 2.05030 -0.00965 -0.06493 -0.04065 -0.11013 1.94017 D12 0.00003 0.00000 0.00003 -0.00002 0.00002 0.00005 Item Value Threshold Converged? Maximum Force 0.063641 0.000450 NO RMS Force 0.017105 0.000300 NO Maximum Displacement 0.473342 0.001800 NO RMS Displacement 0.136351 0.001200 NO Predicted change in Energy=-1.708985D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.373917 -0.021662 0.102878 2 13 0 3.116399 -0.022246 -0.115273 3 17 0 -1.493137 1.691176 -0.053396 4 17 0 -1.493203 -1.734833 -0.051162 5 17 0 4.216677 1.692231 0.003842 6 17 0 4.217049 -1.736201 0.004963 7 35 0 1.201802 -0.019238 1.836484 8 35 0 1.407487 -0.024578 -1.704770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.497126 0.000000 3 Cl 2.052045 4.918075 0.000000 4 Cl 2.052189 4.917874 3.426009 0.000000 5 Cl 4.901101 2.040645 5.710101 6.659618 0.000000 6 Cl 4.901652 2.040472 6.660070 5.710528 3.428432 7 Br 2.342709 2.734053 3.709428 3.710731 3.921374 8 Br 2.537912 2.333856 3.752928 3.751452 3.709223 6 7 8 6 Cl 0.000000 7 Br 3.923537 0.000000 8 Br 3.707625 3.547226 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.714632 -0.034453 0.000397 2 13 0 -1.780643 0.079298 -0.000846 3 17 0 2.828934 0.135378 -1.714357 4 17 0 2.828565 0.172762 1.711448 5 17 0 -2.876620 -0.092459 -1.713612 6 17 0 -2.877460 -0.053947 1.714604 7 35 0 0.191420 -1.814282 0.018331 8 35 0 -0.119991 1.719070 -0.017233 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5578170 0.2941353 0.2803444 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 756.8582342445 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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= 675 LenP2D= 3995. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.89D-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= 0.999878 -0.012664 0.000161 0.009167 Ang= -1.79 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) = -2352.39410519 A.U. after 13 cycles NFock= 13 Conv=0.49D-08 -V/T= 2.0095 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 675 LenP2D= 3995. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000424464 -0.000047547 -0.004805883 2 13 -0.007333386 0.000076987 0.014800569 3 17 -0.005546759 0.018002180 -0.001356794 4 17 -0.005516276 -0.017961121 -0.001305319 5 17 0.006157503 0.019868833 0.001419877 6 17 0.006206317 -0.019925191 0.001468398 7 35 0.016486505 -0.000022782 0.004234999 8 35 -0.010029441 0.000008640 -0.014455847 ------------------------------------------------------------------- Cartesian Forces: Max 0.019925191 RMS 0.010163727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020171072 RMS 0.008502789 Search for a local minimum. Step number 12 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 11 12 DE= -2.95D-02 DEPred=-1.71D-02 R= 1.73D+00 TightC=F SS= 1.41D+00 RLast= 8.56D-01 DXNew= 2.1023D+00 2.5675D+00 Trust test= 1.73D+00 RLast= 8.56D-01 DXMaxT set to 2.10D+00 ITU= 1 1 0 0 0 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08761 0.15327 0.16265 0.17088 0.17088 Eigenvalues --- 0.17092 0.18919 0.19214 0.20431 0.20607 Eigenvalues --- 0.20906 0.21233 0.21570 0.21877 0.23755 Eigenvalues --- 7.19313 10.99650 11.98444 RFO step: Lambda=-8.60984386D-03 EMin= 8.76051567D-02 Quartic linear search produced a step of -0.06921. Iteration 1 RMS(Cart)= 0.04011510 RMS(Int)= 0.00048181 Iteration 2 RMS(Cart)= 0.00077799 RMS(Int)= 0.00021039 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00021039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.87780 0.01816 0.01269 0.06606 0.07875 3.95656 R2 3.87808 0.01810 0.01266 0.06581 0.07846 3.95654 R3 4.42708 0.01409 -0.01983 0.05478 0.03496 4.46204 R4 4.79596 0.00293 -0.02318 0.06300 0.03982 4.83577 R5 3.85626 0.02010 0.01317 0.07457 0.08774 3.94400 R6 3.85593 0.02017 0.01321 0.07493 0.08814 3.94407 R7 5.16661 -0.00874 -0.02622 0.06884 0.04262 5.20923 R8 4.41035 0.01659 -0.02003 0.05507 0.03503 4.44537 A1 1.97536 0.00954 -0.00599 0.04472 0.03905 2.01441 A2 2.00682 -0.00269 -0.00317 -0.00726 -0.00996 1.99686 A3 1.90663 -0.00325 0.00201 -0.01992 -0.01791 1.88872 A4 2.00783 -0.00273 -0.00306 -0.00761 -0.01022 1.99762 A5 1.90542 -0.00322 0.00192 -0.01963 -0.01770 1.88772 A6 1.62578 -0.00017 0.01073 -0.00449 0.00632 1.63210 A7 1.99483 0.01014 -0.00681 0.04838 0.04186 2.03669 A8 1.91238 -0.00433 0.00239 -0.02237 -0.01997 1.89242 A9 2.02128 -0.00338 -0.00235 -0.00935 -0.01123 2.01005 A10 1.91410 -0.00436 0.00246 -0.02265 -0.02018 1.89392 A11 2.02002 -0.00333 -0.00246 -0.00897 -0.01095 2.00907 A12 1.54422 0.00222 0.01035 -0.00455 0.00587 1.55009 A13 1.51351 0.00071 -0.01004 0.00425 -0.00583 1.50768 A14 1.59967 -0.00276 -0.01103 0.00478 -0.00636 1.59331 D1 -1.97113 0.00446 -0.00712 0.02682 0.01945 -1.95167 D2 1.97011 -0.00444 0.00706 -0.02657 -0.01927 1.95084 D3 0.00005 0.00000 0.00000 0.00001 0.00000 0.00006 D4 2.05688 -0.00380 0.00242 -0.01472 -0.01253 2.04435 D5 -2.05780 0.00383 -0.00249 0.01500 0.01274 -2.04506 D6 -0.00006 0.00000 0.00000 -0.00001 -0.00001 -0.00006 D7 2.04065 -0.00342 0.00269 -0.01515 -0.01271 2.02794 D8 -2.03967 0.00338 -0.00261 0.01480 0.01244 -2.02723 D9 -0.00006 0.00000 0.00000 -0.00001 0.00000 -0.00006 D10 -1.93835 0.00426 -0.00759 0.02889 0.02111 -1.91723 D11 1.94017 -0.00430 0.00762 -0.02911 -0.02130 1.91888 D12 0.00005 0.00000 0.00000 0.00001 0.00000 0.00006 Item Value Threshold Converged? Maximum Force 0.020171 0.000450 NO RMS Force 0.008503 0.000300 NO Maximum Displacement 0.118007 0.001800 NO RMS Displacement 0.040374 0.001200 NO Predicted change in Energy=-4.672393D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.382028 -0.021659 0.109064 2 13 0 3.124965 -0.022242 -0.123625 3 17 0 -1.488406 1.748124 -0.056650 4 17 0 -1.488379 -1.791681 -0.054135 5 17 0 4.211844 1.754589 0.008454 6 17 0 4.212437 -1.798647 0.009884 7 35 0 1.206590 -0.019446 1.855946 8 35 0 1.402133 -0.024391 -1.725370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.514705 0.000000 3 Cl 2.093719 4.941849 0.000000 4 Cl 2.093710 4.941527 3.539805 0.000000 5 Cl 4.926341 2.087074 5.700625 6.713604 0.000000 6 Cl 4.927133 2.087112 6.714434 5.701180 3.553237 7 Br 2.361209 2.756606 3.747709 3.748610 3.948668 8 Br 2.558982 2.352391 3.779107 3.777751 3.750385 6 7 8 6 Cl 0.000000 7 Br 3.950775 0.000000 8 Br 3.749254 3.586654 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.722782 -0.043434 0.000811 2 13 0 -1.789374 0.090392 -0.001565 3 17 0 2.824386 0.122916 -1.771887 4 17 0 2.823767 0.181257 1.767437 5 17 0 -2.871769 -0.102765 -1.775540 6 17 0 -2.872987 -0.043125 1.777196 7 35 0 0.183983 -1.834134 0.029100 8 35 0 -0.112327 1.739812 -0.027462 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5339062 0.2896498 0.2789529 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 746.2735029816 Hartrees. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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= 673 LenP2D= 3974. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 7.15D-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= 0.999995 0.002831 0.000036 0.001038 Ang= 0.35 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) = -2352.39947820 A.U. after 11 cycles NFock= 11 Conv=0.59D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 673 LenP2D= 3974. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.010921540 0.000010831 -0.005492981 2 13 0.005738879 -0.000005761 0.014928183 3 17 0.001858033 0.003196988 -0.000126279 4 17 0.001847317 -0.003214014 -0.000103021 5 17 -0.002257813 0.002911995 0.000238988 6 17 -0.002270313 -0.002887376 0.000265051 7 35 0.014001462 -0.000022135 -0.000429279 8 35 -0.007996026 0.000009473 -0.009280662 ------------------------------------------------------------------- Cartesian Forces: Max 0.014928183 RMS 0.005795722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011877792 RMS 0.003904409 Search for a local minimum. Step number 13 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 12 13 DE= -5.37D-03 DEPred=-4.67D-03 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 2.03D-01 DXNew= 3.5356D+00 6.0948D-01 Trust test= 1.15D+00 RLast= 2.03D-01 DXMaxT set to 2.10D+00 ITU= 1 1 1 0 0 0 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.07879 0.14761 0.15327 0.17087 0.17088 Eigenvalues --- 0.17091 0.18979 0.19551 0.20420 0.20626 Eigenvalues --- 0.20903 0.21235 0.21625 0.21928 0.23302 Eigenvalues --- 7.18528 10.97425 12.00456 RFO step: Lambda=-1.32613366D-03 EMin= 7.87933948D-02 Quartic linear search produced a step of 0.32475. Iteration 1 RMS(Cart)= 0.03087514 RMS(Int)= 0.00052733 Iteration 2 RMS(Cart)= 0.00053711 RMS(Int)= 0.00009249 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00009249 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95656 0.00173 0.02557 -0.01105 0.01452 3.97108 R2 3.95654 0.00175 0.02548 -0.01087 0.01461 3.97115 R3 4.46204 0.00945 0.01135 0.02764 0.03899 4.50103 R4 4.83577 0.00081 0.01293 0.03133 0.04426 4.88003 R5 3.94400 0.00132 0.02849 -0.01600 0.01249 3.95649 R6 3.94407 0.00129 0.02862 -0.01626 0.01236 3.95643 R7 5.20923 -0.00994 0.01384 0.03301 0.04685 5.25608 R8 4.44537 0.01188 0.01137 0.02790 0.03928 4.48465 A1 2.01441 0.00612 0.01268 0.03717 0.04980 2.06420 A2 1.99686 -0.00162 -0.00324 -0.00722 -0.01062 1.98624 A3 1.88872 -0.00198 -0.00582 -0.01558 -0.02151 1.86721 A4 1.99762 -0.00165 -0.00332 -0.00749 -0.01097 1.98665 A5 1.88772 -0.00195 -0.00575 -0.01533 -0.02119 1.86652 A6 1.63210 -0.00070 0.00205 -0.00348 -0.00151 1.63059 A7 2.03669 0.00645 0.01359 0.03937 0.05286 2.08955 A8 1.89242 -0.00279 -0.00648 -0.01756 -0.02419 1.86823 A9 2.01005 -0.00215 -0.00365 -0.00864 -0.01249 1.99756 A10 1.89392 -0.00282 -0.00655 -0.01781 -0.02450 1.86942 A11 2.00907 -0.00211 -0.00356 -0.00834 -0.01210 1.99697 A12 1.55009 0.00144 0.00191 -0.00317 -0.00134 1.54875 A13 1.50768 0.00116 -0.00189 0.00331 0.00149 1.50918 A14 1.59331 -0.00191 -0.00207 0.00335 0.00137 1.59468 D1 -1.95167 0.00299 0.00632 0.02112 0.02739 -1.92428 D2 1.95084 -0.00296 -0.00626 -0.02091 -0.02712 1.92373 D3 0.00006 0.00000 0.00000 0.00001 0.00001 0.00006 D4 2.04435 -0.00250 -0.00407 -0.01290 -0.01687 2.02748 D5 -2.04506 0.00252 0.00414 0.01310 0.01715 -2.02791 D6 -0.00006 0.00000 0.00000 -0.00001 -0.00001 -0.00007 D7 2.02794 -0.00215 -0.00413 -0.01281 -0.01683 2.01111 D8 -2.02723 0.00212 0.00404 0.01254 0.01647 -2.01076 D9 -0.00006 0.00000 0.00000 -0.00001 -0.00001 -0.00007 D10 -1.91723 0.00272 0.00686 0.02241 0.02921 -1.88802 D11 1.91888 -0.00275 -0.00692 -0.02263 -0.02949 1.88939 D12 0.00006 0.00000 0.00000 0.00001 0.00001 0.00006 Item Value Threshold Converged? Maximum Force 0.011878 0.000450 NO RMS Force 0.003904 0.000300 NO Maximum Displacement 0.064328 0.001800 NO RMS Displacement 0.030902 0.001200 NO Predicted change in Energy=-8.973978D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.397470 -0.021643 0.116342 2 13 0 3.142429 -0.022266 -0.133751 3 17 0 -1.461200 1.782033 -0.060087 4 17 0 -1.461269 -1.825597 -0.057246 5 17 0 4.182837 1.788631 0.013615 6 17 0 4.183450 -1.832625 0.015433 7 35 0 1.213848 -0.019765 1.870431 8 35 0 1.396531 -0.024120 -1.741172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.548723 0.000000 3 Cl 2.101403 4.945131 0.000000 4 Cl 2.101441 4.944886 3.607631 0.000000 5 Cl 4.926140 2.093683 5.644522 6.702507 0.000000 6 Cl 4.926933 2.093653 6.703248 5.645192 3.621256 7 Br 2.381843 2.781399 3.758891 3.759417 3.941187 8 Br 2.582403 2.373177 3.775561 3.774645 3.758836 6 7 8 6 Cl 0.000000 7 Br 3.942844 0.000000 8 Br 3.758094 3.616223 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.738470 -0.053229 0.001064 2 13 0 -1.806813 0.102944 -0.001988 3 17 0 2.797462 0.115902 -1.806096 4 17 0 2.796986 0.183846 1.800895 5 17 0 -2.842639 -0.107440 -1.809282 6 17 0 -2.843826 -0.038223 1.811312 7 35 0 0.174200 -1.849096 0.034159 8 35 0 -0.104122 1.755789 -0.032275 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5197093 0.2900584 0.2805977 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 743.4005133447 Hartrees. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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= 673 LenP2D= 3966. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 7.27D-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 0.001237 0.000012 0.001041 Ang= 0.19 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) = -2352.40072857 A.U. after 10 cycles NFock= 10 Conv=0.66D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 673 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 13 -0.007687408 -0.000002728 -0.004406054 2 13 0.002646540 0.000015513 0.013187010 3 17 0.002127698 -0.000494309 0.000247416 4 17 0.002124428 0.000493402 0.000262380 5 17 -0.002335998 -0.000591185 -0.000121068 6 17 -0.002338207 0.000591148 -0.000100900 7 35 0.011240247 -0.000018586 -0.003962614 8 35 -0.005777300 0.000006744 -0.005106170 ------------------------------------------------------------------- Cartesian Forces: Max 0.013187010 RMS 0.004482435 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010407670 RMS 0.002722711 Search for a local minimum. Step number 14 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 12 13 14 DE= -1.25D-03 DEPred=-8.97D-04 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 1.42D-01 DXNew= 3.5356D+00 4.2645D-01 Trust test= 1.39D+00 RLast= 1.42D-01 DXMaxT set to 2.10D+00 ITU= 1 1 1 1 0 0 0 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05808 0.13123 0.15327 0.17088 0.17088 Eigenvalues --- 0.17104 0.18315 0.19090 0.20363 0.20545 Eigenvalues --- 0.20856 0.21178 0.21723 0.21999 0.27749 Eigenvalues --- 7.14629 10.92455 12.02671 RFO step: Lambda=-2.50852452D-04 EMin= 5.80760135D-02 Quartic linear search produced a step of 0.48673. Iteration 1 RMS(Cart)= 0.02303156 RMS(Int)= 0.00026131 Iteration 2 RMS(Cart)= 0.00024829 RMS(Int)= 0.00007543 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00007543 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.97108 -0.00152 0.00707 -0.01010 -0.00303 3.96805 R2 3.97115 -0.00152 0.00711 -0.01016 -0.00305 3.96810 R3 4.50103 0.00525 0.01898 -0.00301 0.01597 4.51700 R4 4.88003 -0.00066 0.02154 -0.00406 0.01748 4.89752 R5 3.95649 -0.00168 0.00608 -0.00955 -0.00347 3.95302 R6 3.95643 -0.00168 0.00602 -0.00945 -0.00343 3.95300 R7 5.25608 -0.01041 0.02280 -0.00620 0.01661 5.27269 R8 4.48465 0.00759 0.01912 -0.00287 0.01625 4.50090 A1 2.06420 0.00301 0.02424 0.01101 0.03522 2.09942 A2 1.98624 -0.00088 -0.00517 -0.00416 -0.00945 1.97679 A3 1.86721 -0.00070 -0.01047 -0.00313 -0.01370 1.85351 A4 1.98665 -0.00090 -0.00534 -0.00423 -0.00969 1.97696 A5 1.86652 -0.00068 -0.01032 -0.00305 -0.01346 1.85306 A6 1.63059 -0.00080 -0.00074 0.00101 0.00021 1.63079 A7 2.08955 0.00329 0.02573 0.01218 0.03783 2.12738 A8 1.86823 -0.00139 -0.01177 -0.00443 -0.01632 1.85191 A9 1.99756 -0.00123 -0.00608 -0.00430 -0.01054 1.98702 A10 1.86942 -0.00141 -0.01193 -0.00455 -0.01659 1.85283 A11 1.99697 -0.00121 -0.00589 -0.00420 -0.01026 1.98671 A12 1.54875 0.00105 -0.00065 0.00133 0.00061 1.54936 A13 1.50918 0.00123 0.00073 -0.00091 -0.00012 1.50906 A14 1.59468 -0.00148 0.00067 -0.00143 -0.00070 1.59398 D1 -1.92428 0.00138 0.01333 0.00395 0.01723 -1.90705 D2 1.92373 -0.00136 -0.01320 -0.00386 -0.01701 1.90672 D3 0.00006 0.00000 0.00000 0.00000 0.00001 0.00007 D4 2.02748 -0.00139 -0.00821 -0.00475 -0.01288 2.01460 D5 -2.02791 0.00140 0.00835 0.00480 0.01306 -2.01485 D6 -0.00007 0.00000 0.00000 -0.00001 -0.00001 -0.00008 D7 2.01111 -0.00112 -0.00819 -0.00463 -0.01274 1.99837 D8 -2.01076 0.00110 0.00802 0.00453 0.01246 -1.99830 D9 -0.00007 0.00000 0.00000 -0.00001 -0.00001 -0.00008 D10 -1.88802 0.00120 0.01422 0.00482 0.01898 -1.86904 D11 1.88939 -0.00122 -0.01435 -0.00493 -0.01923 1.87016 D12 0.00006 0.00000 0.00000 0.00000 0.00001 0.00007 Item Value Threshold Converged? Maximum Force 0.010408 0.000450 NO RMS Force 0.002723 0.000300 NO Maximum Displacement 0.058050 0.001800 NO RMS Displacement 0.023031 0.001200 NO Predicted change in Energy=-2.586460D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.402248 -0.021645 0.118961 2 13 0 3.148695 -0.022262 -0.138877 3 17 0 -1.432203 1.799347 -0.060865 4 17 0 -1.432328 -1.842896 -0.057825 5 17 0 4.152118 1.806604 0.016732 6 17 0 4.152766 -1.850577 0.018876 7 35 0 1.218454 -0.020016 1.875895 8 35 0 1.393903 -0.023909 -1.749330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.560292 0.000000 3 Cl 2.099799 4.930413 0.000000 4 Cl 2.099828 4.930219 3.642244 0.000000 5 Cl 4.908686 2.091847 5.584865 6.671616 0.000000 6 Cl 4.909497 2.091836 6.672344 5.585626 3.657181 7 Br 2.390292 2.790187 3.753280 3.753507 3.924208 8 Br 2.591655 2.381776 3.763250 3.762644 3.752000 6 7 8 6 Cl 0.000000 7 Br 3.925513 0.000000 8 Br 3.751612 3.629470 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.743475 -0.056825 0.001193 2 13 0 -1.812971 0.108582 -0.002229 3 17 0 2.768712 0.111760 -1.823533 4 17 0 2.768307 0.184556 1.817984 5 17 0 -2.811704 -0.111101 -1.827084 6 17 0 -2.812907 -0.037118 1.829349 7 35 0 0.168993 -1.854946 0.036745 8 35 0 -0.100637 1.763789 -0.034765 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5128844 0.2923363 0.2835187 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 743.8493164966 Hartrees. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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= 675 LenP2D= 3967. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 7.19D-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 0.000617 0.000006 0.000374 Ang= 0.08 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) = -2352.40106894 A.U. after 10 cycles NFock= 10 Conv=0.51D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 675 LenP2D= 3967. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.004405597 -0.000003833 -0.003719090 2 13 -0.000574033 0.000015022 0.012357936 3 17 0.001048354 -0.000885196 0.000256594 4 17 0.001045362 0.000886066 0.000267665 5 17 -0.001189628 -0.000950506 -0.000184153 6 17 -0.001193211 0.000950267 -0.000167652 7 35 0.010089274 -0.000013594 -0.005091871 8 35 -0.004820520 0.000001774 -0.003719428 ------------------------------------------------------------------- Cartesian Forces: Max 0.012357936 RMS 0.003871300 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010358438 RMS 0.002282275 Search for a local minimum. Step number 15 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 12 13 14 15 DE= -3.40D-04 DEPred=-2.59D-04 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 8.42D-02 DXNew= 3.5356D+00 2.5270D-01 Trust test= 1.32D+00 RLast= 8.42D-02 DXMaxT set to 2.10D+00 ITU= 1 1 1 1 1 0 0 0 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05523 0.11957 0.15327 0.17088 0.17088 Eigenvalues --- 0.17105 0.17775 0.19159 0.20334 0.20518 Eigenvalues --- 0.20831 0.21148 0.21783 0.22044 0.24216 Eigenvalues --- 7.01048 10.82892 12.02785 RFO step: Lambda=-9.14579699D-05 EMin= 5.52286928D-02 Quartic linear search produced a step of 0.36936. Iteration 1 RMS(Cart)= 0.01249325 RMS(Int)= 0.00004799 Iteration 2 RMS(Cart)= 0.00004584 RMS(Int)= 0.00001570 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001570 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.96805 -0.00130 -0.00112 -0.00406 -0.00518 3.96286 R2 3.96810 -0.00130 -0.00113 -0.00407 -0.00519 3.96291 R3 4.51700 0.00381 0.00590 -0.00699 -0.00109 4.51591 R4 4.89752 -0.00100 0.00646 -0.00860 -0.00214 4.89538 R5 3.95302 -0.00142 -0.00128 -0.00450 -0.00578 3.94724 R6 3.95300 -0.00142 -0.00127 -0.00450 -0.00577 3.94723 R7 5.27269 -0.01036 0.00613 -0.01116 -0.00503 5.26766 R8 4.50090 0.00608 0.00600 -0.00686 -0.00086 4.50005 A1 2.09942 0.00093 0.01301 0.00215 0.01516 2.11458 A2 1.97679 -0.00031 -0.00349 -0.00206 -0.00557 1.97122 A3 1.85351 0.00012 -0.00506 0.00060 -0.00448 1.84903 A4 1.97696 -0.00031 -0.00358 -0.00208 -0.00568 1.97128 A5 1.85306 0.00013 -0.00497 0.00064 -0.00436 1.84870 A6 1.63079 -0.00095 0.00008 0.00112 0.00118 1.63198 A7 2.12738 0.00114 0.01397 0.00280 0.01676 2.14414 A8 1.85191 -0.00046 -0.00603 -0.00015 -0.00621 1.84570 A9 1.98702 -0.00058 -0.00389 -0.00194 -0.00586 1.98116 A10 1.85283 -0.00048 -0.00613 -0.00024 -0.00639 1.84644 A11 1.98671 -0.00056 -0.00379 -0.00190 -0.00572 1.98099 A12 1.54936 0.00080 0.00023 0.00146 0.00167 1.55103 A13 1.50906 0.00136 -0.00004 -0.00102 -0.00105 1.50801 A14 1.59398 -0.00121 -0.00026 -0.00157 -0.00181 1.59217 D1 -1.90705 0.00039 0.00636 -0.00076 0.00559 -1.90146 D2 1.90672 -0.00038 -0.00628 0.00080 -0.00546 1.90126 D3 0.00007 0.00000 0.00000 0.00001 0.00001 0.00008 D4 2.01460 -0.00064 -0.00476 -0.00168 -0.00641 2.00819 D5 -2.01485 0.00064 0.00483 0.00167 0.00648 -2.00837 D6 -0.00008 0.00000 0.00000 -0.00001 -0.00001 -0.00009 D7 1.99837 -0.00041 -0.00470 -0.00160 -0.00629 1.99208 D8 -1.99830 0.00039 0.00460 0.00156 0.00614 -1.99215 D9 -0.00008 0.00000 0.00000 -0.00001 -0.00001 -0.00008 D10 -1.86904 0.00021 0.00701 -0.00027 0.00672 -1.86232 D11 1.87016 -0.00022 -0.00710 0.00020 -0.00689 1.86327 D12 0.00007 0.00000 0.00000 0.00001 0.00001 0.00008 Item Value Threshold Converged? Maximum Force 0.010358 0.000450 NO RMS Force 0.002282 0.000300 NO Maximum Displacement 0.035799 0.001800 NO RMS Displacement 0.012490 0.001200 NO Predicted change in Energy=-7.155862D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.399683 -0.021658 0.117953 2 13 0 3.147002 -0.022247 -0.139268 3 17 0 -1.414567 1.804829 -0.059824 4 17 0 -1.414741 -1.848374 -0.056725 5 17 0 4.133190 1.812384 0.017580 6 17 0 4.133822 -1.856330 0.019940 7 35 0 1.220066 -0.020160 1.874982 8 35 0 1.394068 -0.023797 -1.751072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.556000 0.000000 3 Cl 2.097057 4.914512 0.000000 4 Cl 2.097080 4.914372 3.653204 0.000000 5 Cl 4.890881 2.088789 5.548302 6.647271 0.000000 6 Cl 4.891656 2.088785 6.647937 5.549098 3.668715 7 Br 2.389716 2.787525 3.743708 3.743803 3.910813 8 Br 2.590521 2.381322 3.754014 3.753572 3.741989 6 7 8 6 Cl 0.000000 7 Br 3.911864 0.000000 8 Br 3.741779 3.630229 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.741084 -0.055544 0.001199 2 13 0 -1.811145 0.108146 -0.002301 3 17 0 2.751221 0.109461 -1.829114 4 17 0 2.750903 0.185161 1.823306 5 17 0 -2.792572 -0.114150 -1.832717 6 17 0 -2.793717 -0.037397 1.835195 7 35 0 0.168170 -1.854240 0.038257 8 35 0 -0.101267 1.765209 -0.036230 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5112889 0.2943430 0.2858378 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 745.1869124451 Hartrees. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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= 677 LenP2D= 3968. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 7.06D-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 0.000383 -0.000008 -0.000140 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) = -2352.40116991 A.U. after 9 cycles NFock= 9 Conv=0.47D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 677 LenP2D= 3968. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.003140657 -0.000004013 -0.003558253 2 13 -0.001998392 0.000014948 0.012289689 3 17 0.000207366 -0.000380678 0.000138053 4 17 0.000205124 0.000381973 0.000148333 5 17 -0.000267857 -0.000350541 -0.000111350 6 17 -0.000270729 0.000350045 -0.000096087 7 35 0.010114230 -0.000009797 -0.004803150 8 35 -0.004849087 -0.000001937 -0.004007235 ------------------------------------------------------------------- Cartesian Forces: Max 0.012289689 RMS 0.003782216 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010144918 RMS 0.002218564 Search for a local minimum. Step number 16 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 12 13 14 15 16 DE= -1.01D-04 DEPred=-7.16D-05 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 3.51D-02 DXNew= 3.5356D+00 1.0540D-01 Trust test= 1.41D+00 RLast= 3.51D-02 DXMaxT set to 2.10D+00 ITU= 1 1 1 1 1 1 0 0 0 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.06085 0.09380 0.15327 0.15638 0.17088 Eigenvalues --- 0.17088 0.17107 0.19181 0.20330 0.20437 Eigenvalues --- 0.20828 0.21152 0.21692 0.21803 0.22167 Eigenvalues --- 6.50005 10.60677 12.00172 RFO step: Lambda=-4.70072550D-05 EMin= 6.08536851D-02 Quartic linear search produced a step of 0.66180. Iteration 1 RMS(Cart)= 0.00899094 RMS(Int)= 0.00001388 Iteration 2 RMS(Cart)= 0.00001445 RMS(Int)= 0.00000239 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000239 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.96286 -0.00044 -0.00343 -0.00057 -0.00400 3.95887 R2 3.96291 -0.00044 -0.00344 -0.00056 -0.00400 3.95891 R3 4.51591 0.00410 -0.00072 -0.00577 -0.00649 4.50941 R4 4.89538 -0.00079 -0.00142 -0.00719 -0.00861 4.88676 R5 3.94724 -0.00044 -0.00382 -0.00045 -0.00428 3.94296 R6 3.94723 -0.00044 -0.00382 -0.00046 -0.00428 3.94295 R7 5.26766 -0.01014 -0.00333 -0.00963 -0.01296 5.25470 R8 4.50005 0.00637 -0.00057 -0.00563 -0.00619 4.49385 A1 2.11458 0.00001 0.01003 -0.00217 0.00786 2.12244 A2 1.97122 0.00003 -0.00369 -0.00039 -0.00408 1.96714 A3 1.84903 0.00041 -0.00296 0.00196 -0.00100 1.84803 A4 1.97128 0.00003 -0.00376 -0.00039 -0.00415 1.96713 A5 1.84870 0.00041 -0.00288 0.00198 -0.00091 1.84779 A6 1.63198 -0.00108 0.00078 0.00036 0.00114 1.63312 A7 2.14414 0.00017 0.01109 -0.00177 0.00932 2.15346 A8 1.84570 -0.00008 -0.00411 0.00165 -0.00246 1.84324 A9 1.98116 -0.00024 -0.00388 -0.00033 -0.00421 1.97695 A10 1.84644 -0.00010 -0.00423 0.00158 -0.00265 1.84379 A11 1.98099 -0.00023 -0.00379 -0.00031 -0.00410 1.97689 A12 1.55103 0.00069 0.00111 0.00074 0.00185 1.55288 A13 1.50801 0.00147 -0.00069 -0.00031 -0.00100 1.50702 A14 1.59217 -0.00108 -0.00120 -0.00080 -0.00199 1.59017 D1 -1.90146 0.00005 0.00370 -0.00225 0.00144 -1.90001 D2 1.90126 -0.00004 -0.00361 0.00228 -0.00133 1.89993 D3 0.00008 0.00000 0.00001 0.00001 0.00001 0.00009 D4 2.00819 -0.00026 -0.00424 0.00010 -0.00414 2.00404 D5 -2.00837 0.00026 0.00429 -0.00011 0.00417 -2.00420 D6 -0.00009 0.00000 -0.00001 -0.00001 -0.00001 -0.00010 D7 1.99208 -0.00005 -0.00416 0.00005 -0.00411 1.98797 D8 -1.99215 0.00004 0.00407 -0.00007 0.00399 -1.98816 D9 -0.00008 0.00000 -0.00001 -0.00001 -0.00001 -0.00010 D10 -1.86232 -0.00019 0.00445 -0.00210 0.00235 -1.85998 D11 1.86327 0.00018 -0.00456 0.00204 -0.00252 1.86075 D12 0.00008 0.00000 0.00001 0.00001 0.00001 0.00009 Item Value Threshold Converged? Maximum Force 0.010145 0.000450 NO RMS Force 0.002219 0.000300 NO Maximum Displacement 0.025848 0.001800 NO RMS Displacement 0.008989 0.001200 NO Predicted change in Energy=-4.257750D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.394950 -0.021677 0.115582 2 13 0 3.142898 -0.022226 -0.137837 3 17 0 -1.402171 1.807019 -0.058097 4 17 0 -1.402402 -1.850562 -0.054990 5 17 0 4.119553 1.815045 0.017642 6 17 0 4.120143 -1.858957 0.020219 7 35 0 1.220839 -0.020289 1.871586 8 35 0 1.395247 -0.023705 -1.750538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.546913 0.000000 3 Cl 2.094943 4.900015 0.000000 4 Cl 2.094964 4.899942 3.657583 0.000000 5 Cl 4.874821 2.086527 5.522250 6.628269 0.000000 6 Cl 4.875527 2.086521 6.628836 5.523064 3.674003 7 Br 2.386279 2.780665 3.734021 3.734031 3.899758 8 Br 2.585965 2.378044 3.747193 3.746882 3.732199 6 7 8 6 Cl 0.000000 7 Br 3.900542 0.000000 8 Br 3.732129 3.626322 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.736527 -0.052602 0.001220 2 13 0 -1.806858 0.105513 -0.002438 3 17 0 2.738969 0.105181 -1.831537 4 17 0 2.738768 0.187839 1.825111 5 17 0 -2.778719 -0.119212 -1.835081 6 17 0 -2.779757 -0.035662 1.837972 7 35 0 0.168560 -1.850980 0.041788 8 35 0 -0.103222 1.764227 -0.039619 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5112725 0.2960095 0.2878095 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 746.5339475925 Hartrees. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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= 3973. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.93D-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 0.000947 -0.000014 -0.000281 Ang= 0.11 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) = -2352.40122980 A.U. after 10 cycles NFock= 10 Conv=0.33D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3973. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.002835575 -0.000003983 -0.003624471 2 13 -0.002489880 0.000015470 0.012515239 3 17 -0.000377319 0.000128818 0.000003728 4 17 -0.000378419 -0.000127084 0.000013712 5 17 0.000381750 0.000209025 -0.000022393 6 17 0.000380751 -0.000210832 -0.000008292 7 35 0.010522140 -0.000005747 -0.004054664 8 35 -0.005203449 -0.000005667 -0.004822859 ------------------------------------------------------------------- Cartesian Forces: Max 0.012515239 RMS 0.003884788 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009890271 RMS 0.002310264 Search for a local minimum. Step number 17 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 12 13 14 15 16 17 DE= -5.99D-05 DEPred=-4.26D-05 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 2.68D-02 DXNew= 3.5356D+00 8.0277D-02 Trust test= 1.41D+00 RLast= 2.68D-02 DXMaxT set to 2.10D+00 ITU= 1 1 1 1 1 1 1 0 0 0 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.06154 0.06315 0.15076 0.15327 0.17088 Eigenvalues --- 0.17088 0.17111 0.19189 0.20335 0.20471 Eigenvalues --- 0.20831 0.21161 0.21808 0.22016 0.26205 Eigenvalues --- 5.70398 10.39496 11.97580 RFO step: Lambda=-3.88144785D-05 EMin= 6.15352995D-02 Quartic linear search produced a step of 0.69298. Iteration 1 RMS(Cart)= 0.00589279 RMS(Int)= 0.00000448 Iteration 2 RMS(Cart)= 0.00000436 RMS(Int)= 0.00000164 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000164 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95887 0.00029 -0.00277 0.00068 -0.00209 3.95678 R2 3.95891 0.00029 -0.00277 0.00068 -0.00210 3.95681 R3 4.50941 0.00494 -0.00450 -0.00278 -0.00728 4.50214 R4 4.88676 -0.00043 -0.00597 -0.00383 -0.00980 4.87697 R5 3.94296 0.00036 -0.00296 0.00088 -0.00209 3.94088 R6 3.94295 0.00036 -0.00296 0.00088 -0.00208 3.94087 R7 5.25470 -0.00989 -0.00898 -0.00622 -0.01520 5.23949 R8 4.49385 0.00720 -0.00429 -0.00259 -0.00688 4.48697 A1 2.12244 -0.00051 0.00545 -0.00241 0.00303 2.12547 A2 1.96714 0.00028 -0.00283 0.00021 -0.00262 1.96452 A3 1.84803 0.00050 -0.00070 0.00160 0.00090 1.84893 A4 1.96713 0.00028 -0.00288 0.00021 -0.00267 1.96446 A5 1.84779 0.00050 -0.00063 0.00162 0.00099 1.84878 A6 1.63312 -0.00117 0.00079 -0.00022 0.00057 1.63369 A7 2.15346 -0.00043 0.00646 -0.00210 0.00435 2.15782 A8 1.84324 0.00010 -0.00171 0.00150 -0.00021 1.84303 A9 1.97695 -0.00001 -0.00292 0.00011 -0.00281 1.97414 A10 1.84379 0.00009 -0.00184 0.00143 -0.00040 1.84338 A11 1.97689 0.00000 -0.00284 0.00014 -0.00270 1.97420 A12 1.55288 0.00065 0.00128 0.00023 0.00152 1.55439 A13 1.50702 0.00155 -0.00069 0.00025 -0.00044 1.50658 A14 1.59017 -0.00104 -0.00138 -0.00026 -0.00164 1.58853 D1 -1.90001 -0.00007 0.00100 -0.00170 -0.00070 -1.90071 D2 1.89993 0.00007 -0.00092 0.00173 0.00081 1.90074 D3 0.00009 0.00000 0.00001 0.00001 0.00001 0.00010 D4 2.00404 0.00000 -0.00287 0.00046 -0.00241 2.00163 D5 -2.00420 0.00000 0.00289 -0.00047 0.00242 -2.00178 D6 -0.00010 0.00000 -0.00001 -0.00001 -0.00002 -0.00012 D7 1.98797 0.00020 -0.00285 0.00034 -0.00251 1.98545 D8 -1.98816 -0.00020 0.00276 -0.00037 0.00239 -1.98577 D9 -0.00010 0.00000 -0.00001 -0.00001 -0.00002 -0.00011 D10 -1.85998 -0.00039 0.00163 -0.00175 -0.00012 -1.86010 D11 1.86075 0.00039 -0.00174 0.00169 -0.00005 1.86070 D12 0.00009 0.00000 0.00001 0.00001 0.00001 0.00010 Item Value Threshold Converged? Maximum Force 0.009890 0.000450 NO RMS Force 0.002310 0.000300 NO Maximum Displacement 0.015997 0.001800 NO RMS Displacement 0.005893 0.001200 NO Predicted change in Energy=-3.138020D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.390335 -0.021698 0.112901 2 13 0 3.138658 -0.022200 -0.135615 3 17 0 -1.394920 1.807598 -0.056308 4 17 0 -1.395212 -1.851140 -0.053222 5 17 0 4.111136 1.816241 0.017377 6 17 0 4.111678 -1.860114 0.020185 7 35 0 1.221472 -0.020417 1.867336 8 35 0 1.396679 -0.023622 -1.749089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.537733 0.000000 3 Cl 2.093836 4.889559 0.000000 4 Cl 2.093855 4.889559 3.658739 0.000000 5 Cl 4.863166 2.085422 5.506556 6.616232 0.000000 6 Cl 4.863794 2.085418 6.616691 5.507387 3.676356 7 Br 2.382429 2.772620 3.726601 3.726543 3.891763 8 Br 2.580781 2.374403 3.743248 3.743052 3.724751 6 7 8 6 Cl 0.000000 7 Br 3.892267 0.000000 8 Br 3.724816 3.620668 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.732090 -0.049543 0.001339 2 13 0 -1.802382 0.102284 -0.002785 3 17 0 2.731893 0.096491 -1.832568 4 17 0 2.731823 0.194464 1.824859 5 17 0 -2.770085 -0.127964 -1.835685 6 17 0 -2.771000 -0.029250 1.839346 7 35 0 0.168881 -1.846769 0.049522 8 35 0 -0.105193 1.762220 -0.047018 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5119278 0.2971262 0.2892232 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 747.5362889082 Hartrees. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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= 3976. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.83D-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= 0.999998 0.002094 -0.000015 -0.000231 Ang= 0.24 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) = -2352.40127802 A.U. after 8 cycles NFock= 8 Conv=0.25D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3976. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.003090721 -0.000002983 -0.003802385 2 13 -0.002396085 0.000014694 0.012828649 3 17 -0.000681257 0.000439427 -0.000100851 4 17 -0.000681370 -0.000437812 -0.000091140 5 17 0.000734384 0.000522609 0.000045241 6 17 0.000735247 -0.000525062 0.000057899 7 35 0.011004109 -0.000001281 -0.003230199 8 35 -0.005624307 -0.000009594 -0.005707213 ------------------------------------------------------------------- Cartesian Forces: Max 0.012828649 RMS 0.004046716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009654636 RMS 0.002447363 Search for a local minimum. Step number 18 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 12 13 14 15 16 17 18 DE= -4.82D-05 DEPred=-3.14D-05 R= 1.54D+00 TightC=F SS= 1.41D+00 RLast= 2.31D-02 DXNew= 3.5356D+00 6.9356D-02 Trust test= 1.54D+00 RLast= 2.31D-02 DXMaxT set to 2.10D+00 ITU= 1 1 1 1 1 1 1 1 0 0 0 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04796 0.06157 0.14860 0.15327 0.17088 Eigenvalues --- 0.17088 0.17114 0.19189 0.20341 0.20495 Eigenvalues --- 0.20835 0.21172 0.21807 0.22005 0.26608 Eigenvalues --- 4.30542 10.16610 11.95352 RFO step: Lambda=-5.59271581D-05 EMin= 4.79572368D-02 Quartic linear search produced a step of 1.35748. Iteration 1 RMS(Cart)= 0.00778721 RMS(Int)= 0.00001074 Iteration 2 RMS(Cart)= 0.00000874 RMS(Int)= 0.00000663 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000663 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95678 0.00072 -0.00284 0.00125 -0.00159 3.95519 R2 3.95681 0.00072 -0.00285 0.00124 -0.00160 3.95521 R3 4.50214 0.00585 -0.00988 -0.00114 -0.01102 4.49112 R4 4.87697 -0.00009 -0.01330 -0.00234 -0.01564 4.86133 R5 3.94088 0.00081 -0.00283 0.00150 -0.00133 3.93955 R6 3.94087 0.00081 -0.00283 0.00152 -0.00131 3.93956 R7 5.23949 -0.00965 -0.02064 -0.00581 -0.02645 5.21304 R8 4.48697 0.00810 -0.00934 -0.00083 -0.01017 4.47680 A1 2.12547 -0.00076 0.00411 -0.00189 0.00220 2.12767 A2 1.96452 0.00045 -0.00355 0.00020 -0.00336 1.96117 A3 1.84893 0.00048 0.00122 0.00127 0.00249 1.85142 A4 1.96446 0.00045 -0.00362 0.00018 -0.00345 1.96102 A5 1.84878 0.00048 0.00134 0.00130 0.00263 1.85141 A6 1.63369 -0.00119 0.00077 -0.00034 0.00043 1.63411 A7 2.15782 -0.00075 0.00591 -0.00155 0.00435 2.16217 A8 1.84303 0.00016 -0.00028 0.00122 0.00094 1.84397 A9 1.97414 0.00014 -0.00381 -0.00007 -0.00388 1.97026 A10 1.84338 0.00015 -0.00055 0.00113 0.00058 1.84397 A11 1.97420 0.00014 -0.00366 -0.00001 -0.00368 1.97052 A12 1.55439 0.00067 0.00206 0.00037 0.00243 1.55683 A13 1.50658 0.00157 -0.00060 0.00038 -0.00021 1.50636 A14 1.58853 -0.00105 -0.00223 -0.00042 -0.00265 1.58588 D1 -1.90071 -0.00007 -0.00095 -0.00127 -0.00221 -1.90292 D2 1.90074 0.00007 0.00109 0.00132 0.00241 1.90314 D3 0.00010 0.00000 0.00002 0.00001 0.00003 0.00013 D4 2.00163 0.00016 -0.00327 0.00034 -0.00294 1.99869 D5 -2.00178 -0.00016 0.00328 -0.00035 0.00294 -1.99883 D6 -0.00012 0.00000 -0.00002 -0.00001 -0.00003 -0.00015 D7 1.98545 0.00036 -0.00341 0.00016 -0.00326 1.98220 D8 -1.98577 -0.00036 0.00325 -0.00023 0.00302 -1.98275 D9 -0.00011 0.00000 -0.00002 -0.00001 -0.00003 -0.00014 D10 -1.86010 -0.00048 -0.00016 -0.00148 -0.00164 -1.86173 D11 1.86070 0.00048 -0.00007 0.00141 0.00133 1.86202 D12 0.00010 0.00000 0.00002 0.00001 0.00003 0.00013 Item Value Threshold Converged? Maximum Force 0.009655 0.000450 NO RMS Force 0.002447 0.000300 NO Maximum Displacement 0.019736 0.001800 NO RMS Displacement 0.007790 0.001200 NO Predicted change in Energy=-4.681077D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.383251 -0.021735 0.108377 2 13 0 3.131922 -0.022154 -0.131367 3 17 0 -1.386530 1.807987 -0.053397 4 17 0 -1.386934 -1.851517 -0.050370 5 17 0 4.100765 1.817798 0.016862 6 17 0 4.101235 -1.861601 0.020103 7 35 0 1.222934 -0.020652 1.860056 8 35 0 1.399016 -0.023478 -1.746697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.523340 0.000000 3 Cl 2.092994 4.875645 0.000000 4 Cl 2.093007 4.875776 3.659505 0.000000 5 Cl 4.847541 2.084718 5.487754 6.601760 0.000000 6 Cl 4.848042 2.084724 6.602034 5.488630 3.679400 7 Br 2.376597 2.758624 3.716790 3.716613 3.880615 8 Br 2.572504 2.369020 3.739090 3.739087 3.714819 6 7 8 6 Cl 0.000000 7 Br 3.880611 0.000000 8 Br 3.715140 3.611050 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.725331 0.000873 0.044860 2 13 0 -1.795159 -0.001971 -0.096804 3 17 0 2.723874 -1.832313 -0.106679 4 17 0 2.724038 1.826461 -0.179850 5 17 0 -2.759331 -1.837962 0.116635 6 17 0 -2.760037 1.840707 0.043288 7 35 0 0.168584 0.037036 1.840255 8 35 0 -0.107940 -0.035118 -1.759468 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5131780 0.2985336 0.2911230 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 748.8361705404 Hartrees. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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= 6.68D-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= 0.709498 0.704707 -0.000191 -0.000160 Ang= 89.61 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) = -2352.40135143 A.U. after 8 cycles NFock= 8 Conv=0.36D-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 13 -0.003863726 -0.000003367 -0.004157144 2 13 -0.001856794 0.000011211 0.013334079 3 17 -0.000945678 0.000706617 -0.000233513 4 17 -0.000945530 -0.000705630 -0.000228837 5 17 0.001072421 0.000754722 0.000132276 6 17 0.001071852 -0.000754287 0.000136257 7 35 0.011751321 0.000004367 -0.001913491 8 35 -0.006283866 -0.000013633 -0.007069626 ------------------------------------------------------------------- Cartesian Forces: Max 0.013334079 RMS 0.004335145 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009472100 RMS 0.002682620 Search for a local minimum. Step number 19 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 12 13 14 15 16 17 18 19 DE= -7.34D-05 DEPred=-4.68D-05 R= 1.57D+00 TightC=F SS= 1.41D+00 RLast= 3.65D-02 DXNew= 3.5356D+00 1.0953D-01 Trust test= 1.57D+00 RLast= 3.65D-02 DXMaxT set to 2.10D+00 ITU= 1 1 1 1 1 1 1 1 1 0 0 0 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04019 0.06123 0.14749 0.15328 0.17088 Eigenvalues --- 0.17088 0.17117 0.19186 0.20354 0.20530 Eigenvalues --- 0.20840 0.21196 0.21802 0.21982 0.23387 Eigenvalues --- 3.16995 10.04408 11.93988 RFO step: Lambda=-8.69650855D-05 EMin= 4.01901964D-02 Quartic linear search produced a step of 0.67311. Iteration 1 RMS(Cart)= 0.00532680 RMS(Int)= 0.00001022 Iteration 2 RMS(Cart)= 0.00000787 RMS(Int)= 0.00000758 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000758 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95519 0.00109 -0.00107 0.00209 0.00102 3.95621 R2 3.95521 0.00109 -0.00108 0.00208 0.00100 3.95621 R3 4.49112 0.00727 -0.00742 -0.00036 -0.00778 4.48334 R4 4.86133 0.00042 -0.01053 -0.00208 -0.01261 4.84872 R5 3.93955 0.00117 -0.00090 0.00258 0.00168 3.94123 R6 3.93956 0.00117 -0.00088 0.00257 0.00169 3.94125 R7 5.21304 -0.00928 -0.01780 -0.00756 -0.02536 5.18768 R8 4.47680 0.00947 -0.00685 0.00015 -0.00669 4.47010 A1 2.12767 -0.00099 0.00148 -0.00169 -0.00023 2.12745 A2 1.96117 0.00065 -0.00226 0.00011 -0.00215 1.95901 A3 1.85142 0.00039 0.00168 0.00138 0.00305 1.85447 A4 1.96102 0.00066 -0.00232 0.00008 -0.00225 1.95877 A5 1.85141 0.00038 0.00177 0.00144 0.00321 1.85462 A6 1.63411 -0.00120 0.00029 -0.00072 -0.00044 1.63368 A7 2.16217 -0.00113 0.00293 -0.00122 0.00169 2.16386 A8 1.84397 0.00019 0.00063 0.00125 0.00189 1.84586 A9 1.97026 0.00032 -0.00261 -0.00029 -0.00291 1.96735 A10 1.84397 0.00019 0.00039 0.00110 0.00150 1.84546 A11 1.97052 0.00031 -0.00248 -0.00023 -0.00271 1.96780 A12 1.55683 0.00073 0.00164 0.00044 0.00208 1.55891 A13 1.50636 0.00157 -0.00014 0.00078 0.00064 1.50700 A14 1.58588 -0.00110 -0.00178 -0.00050 -0.00228 1.58360 D1 -1.90292 -0.00001 -0.00149 -0.00120 -0.00268 -1.90560 D2 1.90314 0.00001 0.00162 0.00129 0.00290 1.90604 D3 0.00013 0.00000 0.00002 0.00001 0.00003 0.00017 D4 1.99869 0.00036 -0.00198 0.00013 -0.00186 1.99683 D5 -1.99883 -0.00036 0.00198 -0.00014 0.00185 -1.99698 D6 -0.00015 0.00000 -0.00002 -0.00002 -0.00004 -0.00019 D7 1.98220 0.00057 -0.00219 -0.00005 -0.00225 1.97995 D8 -1.98275 -0.00057 0.00203 -0.00003 0.00201 -1.98075 D9 -0.00014 0.00000 -0.00002 -0.00002 -0.00004 -0.00018 D10 -1.86173 -0.00056 -0.00110 -0.00151 -0.00260 -1.86434 D11 1.86202 0.00056 0.00089 0.00138 0.00226 1.86429 D12 0.00013 0.00000 0.00002 0.00001 0.00003 0.00017 Item Value Threshold Converged? Maximum Force 0.009472 0.000450 NO RMS Force 0.002683 0.000300 NO Maximum Displacement 0.012994 0.001800 NO RMS Displacement 0.005330 0.001200 NO Predicted change in Energy=-6.108899D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.377901 -0.021780 0.104201 2 13 0 3.126520 -0.022099 -0.126947 3 17 0 -1.382642 1.808344 -0.050816 4 17 0 -1.383171 -1.851865 -0.047851 5 17 0 4.094952 1.819454 0.016510 6 17 0 4.095323 -1.863177 0.020207 7 35 0 1.225142 -0.020900 1.853180 8 35 0 1.400933 -0.023329 -1.744918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.512036 0.000000 3 Cl 2.093534 4.867120 0.000000 4 Cl 2.093538 4.867403 3.660210 0.000000 5 Cl 4.837794 2.085608 5.478019 6.594889 0.000000 6 Cl 4.838133 2.085617 6.594938 5.478928 3.682633 7 Br 2.372483 2.745204 3.711047 3.710748 3.872476 8 Br 2.565832 2.365477 3.738087 3.738290 3.708937 6 7 8 6 Cl 0.000000 7 Br 3.871913 0.000000 8 Br 3.709507 3.602391 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.720338 0.000921 0.041287 2 13 0 -1.789171 -0.002218 -0.091873 3 17 0 2.720446 -1.833118 -0.096441 4 17 0 2.720883 1.826045 -0.183956 5 17 0 -2.753132 -1.839042 0.124035 6 17 0 -2.753575 1.842555 0.036722 7 35 0 0.166761 0.044285 1.833824 8 35 0 -0.109439 -0.042073 -1.756924 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5142560 0.2992857 0.2923575 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 749.5271661884 Hartrees. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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= 6.57D-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= 0.999998 0.001963 0.000003 0.000020 Ang= 0.22 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) = -2352.40145281 A.U. after 8 cycles NFock= 8 Conv=0.32D-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 13 -0.004873639 0.000000024 -0.004521002 2 13 -0.000995395 0.000008595 0.013724404 3 17 -0.000903837 0.000585144 -0.000301229 4 17 -0.000903421 -0.000586286 -0.000300160 5 17 0.001079588 0.000535327 0.000163963 6 17 0.001081438 -0.000535556 0.000161119 7 35 0.012292745 0.000012042 -0.000847575 8 35 -0.006777477 -0.000019291 -0.008079519 ------------------------------------------------------------------- Cartesian Forces: Max 0.013724404 RMS 0.004573687 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010467802 RMS 0.002849516 Search for a local minimum. Step number 20 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 12 13 14 15 16 17 18 19 20 DE= -1.01D-04 DEPred=-6.11D-05 R= 1.66D+00 TightC=F SS= 1.41D+00 RLast= 3.20D-02 DXNew= 3.5356D+00 9.5930D-02 Trust test= 1.66D+00 RLast= 3.20D-02 DXMaxT set to 2.10D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 0 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02985 0.06105 0.14666 0.15328 0.17088 Eigenvalues --- 0.17088 0.17119 0.19181 0.20367 0.20573 Eigenvalues --- 0.20842 0.20978 0.21286 0.21796 0.21992 Eigenvalues --- 1.92180 9.93224 11.93063 RFO step: Lambda=-1.77098644D-04 EMin= 2.98510084D-02 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.01145926 RMS(Int)= 0.00005231 Iteration 2 RMS(Cart)= 0.00005001 RMS(Int)= 0.00003342 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003342 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95621 0.00097 0.00204 0.00252 0.00456 3.96077 R2 3.95621 0.00097 0.00200 0.00250 0.00451 3.96072 R3 4.48334 0.00834 -0.01555 0.00274 -0.01281 4.47053 R4 4.84872 0.00076 -0.02522 -0.00037 -0.02559 4.82313 R5 3.94123 0.00099 0.00336 0.00313 0.00650 3.94772 R6 3.94125 0.00099 0.00338 0.00319 0.00657 3.94781 R7 5.18768 -0.00895 -0.05072 -0.01154 -0.06225 5.12543 R8 4.47010 0.01047 -0.01339 0.00383 -0.00956 4.46054 A1 2.12745 -0.00105 -0.00046 -0.00055 -0.00111 2.12634 A2 1.95901 0.00077 -0.00431 -0.00020 -0.00453 1.95448 A3 1.85447 0.00027 0.00610 0.00130 0.00738 1.86185 A4 1.95877 0.00078 -0.00449 -0.00026 -0.00478 1.95399 A5 1.85462 0.00025 0.00641 0.00139 0.00779 1.86240 A6 1.63368 -0.00114 -0.00087 -0.00159 -0.00248 1.63120 A7 2.16386 -0.00135 0.00339 0.00009 0.00338 2.16724 A8 1.84586 0.00017 0.00378 0.00104 0.00482 1.85068 A9 1.96735 0.00043 -0.00582 -0.00102 -0.00690 1.96044 A10 1.84546 0.00019 0.00299 0.00080 0.00379 1.84925 A11 1.96780 0.00042 -0.00543 -0.00089 -0.00636 1.96144 A12 1.55891 0.00081 0.00416 0.00082 0.00500 1.56391 A13 1.50700 0.00150 0.00128 0.00172 0.00301 1.51001 A14 1.58360 -0.00117 -0.00457 -0.00095 -0.00554 1.57806 D1 -1.90560 0.00007 -0.00535 -0.00064 -0.00596 -1.91155 D2 1.90604 -0.00008 0.00579 0.00078 0.00654 1.91258 D3 0.00017 0.00000 0.00007 0.00003 0.00010 0.00026 D4 1.99683 0.00047 -0.00372 -0.00053 -0.00430 1.99252 D5 -1.99698 -0.00048 0.00370 0.00052 0.00427 -1.99271 D6 -0.00019 0.00000 -0.00008 -0.00003 -0.00011 -0.00030 D7 1.97995 0.00072 -0.00450 -0.00074 -0.00525 1.97470 D8 -1.98075 -0.00070 0.00402 0.00056 0.00460 -1.97615 D9 -0.00018 0.00000 -0.00007 -0.00003 -0.00010 -0.00028 D10 -1.86434 -0.00059 -0.00521 -0.00135 -0.00650 -1.87084 D11 1.86429 0.00061 0.00453 0.00115 0.00564 1.86992 D12 0.00017 0.00000 0.00007 0.00003 0.00009 0.00026 Item Value Threshold Converged? Maximum Force 0.010468 0.000450 NO RMS Force 0.002850 0.000300 NO Maximum Displacement 0.031066 0.001800 NO RMS Displacement 0.011476 0.001200 NO Predicted change in Energy=-2.023194D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.367460 -0.021888 0.094221 2 13 0 3.115250 -0.021955 -0.115687 3 17 0 -1.376548 1.809893 -0.044749 4 17 0 -1.377399 -1.853384 -0.041948 5 17 0 4.083855 1.824260 0.016233 6 17 0 4.084008 -1.867787 0.021131 7 35 0 1.232596 -0.021549 1.836741 8 35 0 1.404855 -0.022941 -1.742376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.489030 0.000000 3 Cl 2.095947 4.851490 0.000000 4 Cl 2.095923 4.852161 3.663277 0.000000 5 Cl 4.819601 2.089045 5.460763 6.584356 0.000000 6 Cl 4.819570 2.089092 6.583870 5.461791 3.692051 7 Br 2.365704 2.712261 3.701596 3.700968 3.853691 8 Br 2.552292 2.360417 3.738639 3.739373 3.698905 6 7 8 6 Cl 0.000000 7 Br 3.851699 0.000000 8 Br 3.700173 3.583260 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.710913 0.000760 0.034235 2 13 0 -1.776227 -0.002184 -0.080562 3 17 0 2.715736 -1.835000 -0.081130 4 17 0 2.716860 1.826933 -0.180370 5 17 0 -2.740973 -1.843223 0.129080 6 17 0 -2.740794 1.847528 0.031162 7 35 0 0.158981 0.050227 1.819065 8 35 0 -0.110839 -0.047871 -1.752675 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5163506 0.3005569 0.2948025 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 750.6170129095 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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= 6.36D-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 0.001603 0.000463 0.000038 Ang= 0.19 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) = -2352.40173521 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 13 -0.007210056 0.000007719 -0.005313428 2 13 0.001089328 -0.000005667 0.014284985 3 17 -0.000569071 -0.000061637 -0.000399679 4 17 -0.000568970 0.000055145 -0.000410723 5 17 0.000871904 -0.000373552 0.000192910 6 17 0.000874282 0.000379574 0.000166425 7 35 0.013153566 0.000030386 0.001417091 8 35 -0.007640983 -0.000031970 -0.009937580 ------------------------------------------------------------------- Cartesian Forces: Max 0.014284985 RMS 0.005084648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012226740 RMS 0.003169886 Search for a local minimum. Step number 21 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 12 13 14 15 16 17 18 19 20 21 DE= -2.82D-04 DEPred=-2.02D-04 R= 1.40D+00 TightC=F SS= 1.41D+00 RLast= 7.43D-02 DXNew= 3.5356D+00 2.2284D-01 Trust test= 1.40D+00 RLast= 7.43D-02 DXMaxT set to 2.10D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 0 0 1 0 0 0 0 1 ITU= 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02446 0.06020 0.14646 0.15329 0.17088 Eigenvalues --- 0.17088 0.17123 0.19172 0.19376 0.20400 Eigenvalues --- 0.20635 0.20841 0.21466 0.21782 0.21979 Eigenvalues --- 1.54354 9.89967 11.91430 RFO step: Lambda=-2.86368659D-04 EMin= 2.44620306D-02 Quartic linear search produced a step of 1.30487. Iteration 1 RMS(Cart)= 0.01576657 RMS(Int)= 0.00013335 Iteration 2 RMS(Cart)= 0.00012394 RMS(Int)= 0.00009090 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00009090 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.96077 0.00025 0.00595 0.00287 0.00881 3.96958 R2 3.96072 0.00025 0.00588 0.00285 0.00874 3.96946 R3 4.47053 0.01040 -0.01672 0.00549 -0.01123 4.45931 R4 4.82313 0.00136 -0.03339 0.00107 -0.03233 4.79080 R5 3.94772 0.00009 0.00848 0.00371 0.01218 3.95991 R6 3.94781 0.00008 0.00857 0.00372 0.01229 3.96010 R7 5.12543 -0.00807 -0.08123 -0.01526 -0.09648 5.02895 R8 4.46054 0.01223 -0.01248 0.00706 -0.00541 4.45513 A1 2.12634 -0.00111 -0.00144 -0.00218 -0.00387 2.12247 A2 1.95448 0.00096 -0.00591 0.00021 -0.00575 1.94874 A3 1.86185 -0.00001 0.00963 0.00193 0.01150 1.87335 A4 1.95399 0.00099 -0.00623 0.00016 -0.00611 1.94788 A5 1.86240 -0.00003 0.01016 0.00204 0.01213 1.87454 A6 1.63120 -0.00093 -0.00323 -0.00161 -0.00486 1.62634 A7 2.16724 -0.00183 0.00442 -0.00227 0.00189 2.16913 A8 1.85068 0.00016 0.00629 0.00224 0.00854 1.85922 A9 1.96044 0.00066 -0.00901 -0.00086 -0.01002 1.95043 A10 1.84925 0.00021 0.00494 0.00196 0.00690 1.85615 A11 1.96144 0.00062 -0.00830 -0.00073 -0.00918 1.95226 A12 1.56391 0.00103 0.00653 0.00190 0.00847 1.57238 A13 1.51001 0.00125 0.00393 0.00185 0.00578 1.51579 A14 1.57806 -0.00135 -0.00722 -0.00213 -0.00938 1.56868 D1 -1.91155 0.00022 -0.00777 -0.00140 -0.00909 -1.92065 D2 1.91258 -0.00025 0.00853 0.00159 0.01004 1.92262 D3 0.00026 0.00000 0.00012 0.00004 0.00016 0.00043 D4 1.99252 0.00070 -0.00562 0.00000 -0.00575 1.98677 D5 -1.99271 -0.00071 0.00557 -0.00005 0.00566 -1.98705 D6 -0.00030 0.00000 -0.00014 -0.00004 -0.00018 -0.00048 D7 1.97470 0.00103 -0.00685 -0.00009 -0.00697 1.96773 D8 -1.97615 -0.00099 0.00600 -0.00009 0.00596 -1.97019 D9 -0.00028 0.00000 -0.00013 -0.00004 -0.00017 -0.00046 D10 -1.87084 -0.00069 -0.00849 -0.00311 -0.01145 -1.88229 D11 1.86992 0.00074 0.00736 0.00290 0.01011 1.88004 D12 0.00026 0.00000 0.00012 0.00004 0.00016 0.00042 Item Value Threshold Converged? Maximum Force 0.012227 0.000450 NO RMS Force 0.003170 0.000300 NO Maximum Displacement 0.045197 0.001800 NO RMS Displacement 0.015796 0.001200 NO Predicted change in Energy=-2.935070D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.354396 -0.022062 0.079091 2 13 0 3.099418 -0.021721 -0.097271 3 17 0 -1.372043 1.811996 -0.035783 4 17 0 -1.373409 -1.855441 -0.033255 5 17 0 4.071735 1.831056 0.016342 6 17 0 4.071551 -1.874281 0.023115 7 35 0 1.246434 -0.022556 1.812824 8 35 0 1.409866 -0.022343 -1.741497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.458314 0.000000 3 Cl 2.100611 4.833245 0.000000 4 Cl 2.100545 4.834543 3.667438 0.000000 5 Cl 4.798814 2.095493 5.444060 6.575889 0.000000 6 Cl 4.798214 2.095594 6.574558 5.445284 3.705343 7 Br 2.359764 2.661205 3.693149 3.692026 3.826950 8 Br 2.535184 2.357556 3.743430 3.744991 3.689259 6 7 8 6 Cl 0.000000 7 Br 3.822725 0.000000 8 Br 3.691626 3.558076 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.699601 0.000442 0.025275 2 13 0 -1.757574 -0.001901 -0.063400 3 17 0 2.713614 -1.837305 -0.058565 4 17 0 2.715831 1.828454 -0.169520 5 17 0 -2.727094 -1.849307 0.132077 6 17 0 -2.725944 1.854466 0.024222 7 35 0 0.143260 0.056139 1.798178 8 35 0 -0.110268 -0.053803 -1.749151 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5189875 0.3018241 0.2976690 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 751.6321240172 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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= 3984. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.09D-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= 0.999998 0.001600 0.001250 0.000043 Ang= 0.23 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) = -2352.40214544 A.U. after 10 cycles NFock= 10 Conv=0.60D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3984. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.010560106 0.000020773 -0.006331740 2 13 0.004338704 -0.000027380 0.014323734 3 17 0.000207058 -0.001326667 -0.000486652 4 17 0.000206538 0.001311833 -0.000516992 5 17 0.000297123 -0.002025198 0.000213381 6 17 0.000303342 0.002038502 0.000143610 7 35 0.013681180 0.000057704 0.004527410 8 35 -0.008473838 -0.000049569 -0.011872750 ------------------------------------------------------------------- Cartesian Forces: Max 0.014323734 RMS 0.005804530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013976266 RMS 0.003574679 Search for a local minimum. Step number 22 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 12 13 14 15 16 17 18 19 20 21 22 DE= -4.10D-04 DEPred=-2.94D-04 R= 1.40D+00 TightC=F SS= 1.41D+00 RLast= 1.11D-01 DXNew= 3.5356D+00 3.3432D-01 Trust test= 1.40D+00 RLast= 1.11D-01 DXMaxT set to 2.10D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 1 0 0 0 0 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02246 0.05952 0.14565 0.15330 0.17088 Eigenvalues --- 0.17088 0.17130 0.17896 0.19157 0.20452 Eigenvalues --- 0.20681 0.20834 0.21683 0.21759 0.21986 Eigenvalues --- 1.36174 9.87806 11.89008 RFO step: Lambda=-3.66947259D-04 EMin= 2.24558747D-02 Quartic linear search produced a step of 0.70181. Iteration 1 RMS(Cart)= 0.01210824 RMS(Int)= 0.00010921 Iteration 2 RMS(Cart)= 0.00009320 RMS(Int)= 0.00008300 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008300 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.96958 -0.00123 0.00619 0.00234 0.00852 3.97811 R2 3.96946 -0.00122 0.00613 0.00233 0.00846 3.97792 R3 4.45931 0.01275 -0.00788 0.00922 0.00134 4.46064 R4 4.79080 0.00196 -0.02269 0.00458 -0.01811 4.77269 R5 3.95991 -0.00164 0.00855 0.00343 0.01198 3.97189 R6 3.96010 -0.00165 0.00862 0.00347 0.01209 3.97219 R7 5.02895 -0.00643 -0.06771 -0.01374 -0.08145 4.94750 R8 4.45513 0.01398 -0.00380 0.01102 0.00723 4.46236 A1 2.12247 -0.00100 -0.00271 -0.00164 -0.00455 2.11792 A2 1.94874 0.00112 -0.00403 0.00037 -0.00369 1.94504 A3 1.87335 -0.00039 0.00807 0.00161 0.00962 1.88297 A4 1.94788 0.00116 -0.00429 0.00033 -0.00398 1.94390 A5 1.87454 -0.00044 0.00852 0.00172 0.01018 1.88471 A6 1.62634 -0.00055 -0.00341 -0.00233 -0.00573 1.62061 A7 2.16913 -0.00235 0.00132 -0.00244 -0.00136 2.16777 A8 1.85922 0.00012 0.00599 0.00212 0.00812 1.86734 A9 1.95043 0.00092 -0.00703 -0.00068 -0.00787 1.94256 A10 1.85615 0.00023 0.00484 0.00191 0.00674 1.86289 A11 1.95226 0.00085 -0.00644 -0.00058 -0.00717 1.94510 A12 1.57238 0.00126 0.00594 0.00165 0.00761 1.57998 A13 1.51579 0.00077 0.00405 0.00257 0.00661 1.52240 A14 1.56868 -0.00148 -0.00659 -0.00190 -0.00849 1.56019 D1 -1.92065 0.00044 -0.00638 -0.00078 -0.00710 -1.92775 D2 1.92262 -0.00049 0.00705 0.00096 0.00795 1.93058 D3 0.00043 0.00000 0.00011 0.00004 0.00015 0.00058 D4 1.98677 0.00092 -0.00404 -0.00017 -0.00433 1.98244 D5 -1.98705 -0.00094 0.00397 0.00012 0.00421 -1.98284 D6 -0.00048 0.00001 -0.00012 -0.00004 -0.00016 -0.00064 D7 1.96773 0.00139 -0.00489 0.00005 -0.00487 1.96286 D8 -1.97019 -0.00132 0.00418 -0.00019 0.00403 -1.96615 D9 -0.00046 0.00001 -0.00012 -0.00004 -0.00016 -0.00062 D10 -1.88229 -0.00078 -0.00803 -0.00287 -0.01075 -1.89304 D11 1.88004 0.00089 0.00710 0.00272 0.00968 1.88972 D12 0.00042 0.00000 0.00011 0.00004 0.00015 0.00058 Item Value Threshold Converged? Maximum Force 0.013976 0.000450 NO RMS Force 0.003575 0.000300 NO Maximum Displacement 0.035401 0.001800 NO RMS Displacement 0.012113 0.001200 NO Predicted change in Energy=-2.864508D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.347615 -0.022212 0.066547 2 13 0 3.088464 -0.021515 -0.080629 3 17 0 -1.373425 1.813601 -0.028571 4 17 0 -1.375256 -1.857003 -0.026257 5 17 0 4.066850 1.836142 0.017251 6 17 0 4.066420 -1.879118 0.025563 7 35 0 1.260930 -0.023393 1.794090 8 35 0 1.412788 -0.021853 -1.744427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.439229 0.000000 3 Cl 2.105123 4.824812 0.000000 4 Cl 2.105022 4.826673 3.670605 0.000000 5 Cl 4.789928 2.101835 5.440515 6.577061 0.000000 6 Cl 4.788892 2.101990 6.575030 5.441968 3.715269 7 Br 2.360471 2.618102 3.692759 3.691243 3.806338 8 Br 2.525598 2.361379 3.751804 3.754074 3.687778 6 7 8 6 Cl 0.000000 7 Br 3.800287 0.000000 8 Br 3.691078 3.541775 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.694533 0.000222 0.019890 2 13 0 -1.744000 -0.001622 -0.049301 3 17 0 2.717289 -1.838890 -0.036495 4 17 0 2.720439 1.829703 -0.157978 5 17 0 -2.720555 -1.853840 0.133293 6 17 0 -2.718655 1.859588 0.016329 7 35 0 0.125580 0.061401 1.782407 8 35 0 -0.106487 -0.059210 -1.749698 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5205081 0.3021100 0.2990352 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 751.7447386016 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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= 3988. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.93D-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= 0.999998 0.001439 0.001683 0.000011 Ang= 0.25 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) = -2352.40258393 A.U. after 10 cycles NFock= 10 Conv=0.57D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3988. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.012696744 0.000033308 -0.006903102 2 13 0.006877446 -0.000048882 0.013293153 3 17 0.001062052 -0.002576141 -0.000499846 4 17 0.001061453 0.002553941 -0.000545654 5 17 -0.000405215 -0.003595626 0.000204942 6 17 -0.000394841 0.003617258 0.000093950 7 35 0.013106580 0.000079022 0.006596831 8 35 -0.008610732 -0.000062880 -0.012240274 ------------------------------------------------------------------- Cartesian Forces: Max 0.013293153 RMS 0.006172844 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014203651 RMS 0.003745034 Search for a local minimum. Step number 23 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 12 13 14 15 16 17 18 19 20 21 22 23 DE= -4.38D-04 DEPred=-2.86D-04 R= 1.53D+00 TightC=F SS= 1.41D+00 RLast= 9.24D-02 DXNew= 3.5356D+00 2.7707D-01 Trust test= 1.53D+00 RLast= 9.24D-02 DXMaxT set to 2.10D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 1 0 0 0 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02162 0.06164 0.14008 0.15332 0.16150 Eigenvalues --- 0.17088 0.17088 0.17139 0.19143 0.20499 Eigenvalues --- 0.20702 0.20818 0.21738 0.21806 0.22155 Eigenvalues --- 0.96446 9.82230 11.87115 RFO step: Lambda=-5.51552223D-04 EMin= 2.16230911D-02 Quartic linear search produced a step of 1.24622. Iteration 1 RMS(Cart)= 0.01676048 RMS(Int)= 0.00019528 Iteration 2 RMS(Cart)= 0.00018340 RMS(Int)= 0.00013386 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00013386 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.97811 -0.00274 0.01062 -0.00093 0.00970 3.98780 R2 3.97792 -0.00272 0.01054 -0.00092 0.00963 3.98754 R3 4.46064 0.01362 0.00167 0.01471 0.01638 4.47702 R4 4.77269 0.00199 -0.02257 0.01011 -0.01244 4.76025 R5 3.97189 -0.00336 0.01494 -0.00002 0.01491 3.98681 R6 3.97219 -0.00338 0.01506 -0.00001 0.01505 3.98724 R7 4.94750 -0.00471 -0.10151 -0.00981 -0.11135 4.83615 R8 4.46236 0.01420 0.00901 0.01672 0.02573 4.48809 A1 2.11792 -0.00074 -0.00567 -0.00423 -0.01016 2.10777 A2 1.94504 0.00109 -0.00460 0.00194 -0.00268 1.94236 A3 1.88297 -0.00067 0.01199 0.00191 0.01380 1.89678 A4 1.94390 0.00115 -0.00496 0.00198 -0.00300 1.94090 A5 1.88471 -0.00074 0.01268 0.00195 0.01453 1.89924 A6 1.62061 -0.00016 -0.00714 -0.00316 -0.01023 1.61038 A7 2.16777 -0.00258 -0.00169 -0.00713 -0.00924 2.15853 A8 1.86734 0.00009 0.01012 0.00334 0.01345 1.88079 A9 1.94256 0.00104 -0.00980 0.00121 -0.00886 1.93370 A10 1.86289 0.00025 0.00840 0.00336 0.01173 1.87462 A11 1.94510 0.00095 -0.00893 0.00117 -0.00802 1.93708 A12 1.57998 0.00136 0.00948 0.00118 0.01060 1.59059 A13 1.52240 0.00026 0.00824 0.00342 0.01159 1.53399 A14 1.56019 -0.00146 -0.01058 -0.00144 -0.01197 1.54823 D1 -1.92775 0.00058 -0.00885 -0.00107 -0.00987 -1.93762 D2 1.93058 -0.00065 0.00991 0.00117 0.01104 1.94161 D3 0.00058 -0.00001 0.00019 0.00003 0.00022 0.00080 D4 1.98244 0.00098 -0.00539 0.00124 -0.00432 1.97813 D5 -1.98284 -0.00101 0.00525 -0.00133 0.00410 -1.97874 D6 -0.00064 0.00001 -0.00020 -0.00003 -0.00022 -0.00086 D7 1.96286 0.00157 -0.00607 0.00210 -0.00400 1.95885 D8 -1.96615 -0.00147 0.00503 -0.00210 0.00297 -1.96319 D9 -0.00062 0.00001 -0.00020 -0.00003 -0.00023 -0.00084 D10 -1.89304 -0.00081 -0.01340 -0.00425 -0.01738 -1.91042 D11 1.88972 0.00096 0.01206 0.00432 0.01614 1.90586 D12 0.00058 -0.00001 0.00019 0.00003 0.00022 0.00079 Item Value Threshold Converged? Maximum Force 0.014204 0.000450 NO RMS Force 0.003745 0.000300 NO Maximum Displacement 0.045989 0.001800 NO RMS Displacement 0.016732 0.001200 NO Predicted change in Energy=-5.150677D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.344541 -0.022411 0.049724 2 13 0 3.076681 -0.021245 -0.056293 3 17 0 -1.383933 1.812823 -0.019231 4 17 0 -1.386419 -1.856153 -0.017157 5 17 0 4.069514 1.838721 0.019586 6 17 0 4.068849 -1.881383 0.029738 7 35 0 1.284148 -0.024431 1.770239 8 35 0 1.414859 -0.021273 -1.753039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.422864 0.000000 3 Cl 2.110254 4.823095 0.000000 4 Cl 2.110116 4.825731 3.668977 0.000000 5 Cl 4.790470 2.109727 5.453646 6.589434 0.000000 6 Cl 4.788965 2.109956 6.586530 5.455528 3.720117 7 Br 2.369137 2.559180 3.700860 3.698908 3.780791 8 Br 2.519016 2.374995 3.768717 3.771900 3.694451 6 7 8 6 Cl 0.000000 7 Br 3.772554 0.000000 8 Br 3.698915 3.525703 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.694096 0.000044 0.015324 2 13 0 -1.728465 -0.001209 -0.030236 3 17 0 2.731202 -1.837709 -0.000450 4 17 0 2.735534 1.828563 -0.141248 5 17 0 -2.720721 -1.855639 0.135481 6 17 0 -2.718041 1.862038 0.000797 7 35 0 0.096049 0.070936 1.762902 8 35 0 -0.096871 -0.069169 -1.754731 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5225869 0.3014570 0.2992007 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 751.1894240996 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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= 3990. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.80D-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= 0.999992 0.002668 0.003093 -0.000038 Ang= 0.47 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) = -2352.40330310 A.U. after 10 cycles NFock= 10 Conv=0.66D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3990. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.014217495 0.000052115 -0.007315001 2 13 0.009945304 -0.000079168 0.010218505 3 17 0.002284914 -0.003962940 -0.000466753 4 17 0.002285145 0.003929951 -0.000529538 5 17 -0.001459083 -0.005334328 0.000196258 6 17 -0.001441169 0.005369551 0.000030978 7 35 0.010787616 0.000102609 0.008871434 8 35 -0.008185232 -0.000077789 -0.011005883 ------------------------------------------------------------------- Cartesian Forces: Max 0.014217495 RMS 0.006277686 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013362297 RMS 0.003729969 Search for a local minimum. Step number 24 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 12 13 14 15 16 17 18 19 20 21 22 23 24 DE= -7.19D-04 DEPred=-5.15D-04 R= 1.40D+00 TightC=F SS= 1.41D+00 RLast= 1.29D-01 DXNew= 3.5356D+00 3.8563D-01 Trust test= 1.40D+00 RLast= 1.29D-01 DXMaxT set to 2.10D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 1 0 0 ITU= 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02507 0.06458 0.12463 0.15334 0.15533 Eigenvalues --- 0.17088 0.17088 0.17146 0.19120 0.20568 Eigenvalues --- 0.20710 0.20784 0.21708 0.21804 0.22439 Eigenvalues --- 0.64246 9.77743 11.84415 RFO step: Lambda=-7.32834743D-04 EMin= 2.50672193D-02 Quartic linear search produced a step of 0.75010. Iteration 1 RMS(Cart)= 0.01758476 RMS(Int)= 0.00014778 Iteration 2 RMS(Cart)= 0.00011955 RMS(Int)= 0.00010820 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010820 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.98780 -0.00456 0.00727 -0.00537 0.00190 3.98970 R2 3.98754 -0.00453 0.00722 -0.00532 0.00190 3.98944 R3 4.47702 0.01336 0.01228 0.02043 0.03272 4.50974 R4 4.76025 0.00131 -0.00933 0.01884 0.00956 4.76981 R5 3.98681 -0.00538 0.01119 -0.00521 0.00598 3.99278 R6 3.98724 -0.00541 0.01129 -0.00524 0.00605 3.99328 R7 4.83615 -0.00170 -0.08352 0.00695 -0.07661 4.75954 R8 4.48809 0.01291 0.01930 0.02177 0.04106 4.52915 A1 2.10777 0.00000 -0.00762 -0.00509 -0.01286 2.09491 A2 1.94236 0.00076 -0.00201 0.00372 0.00171 1.94408 A3 1.89678 -0.00103 0.01035 0.00047 0.01075 1.90753 A4 1.94090 0.00083 -0.00225 0.00385 0.00162 1.94252 A5 1.89924 -0.00112 0.01090 0.00036 0.01117 1.91042 A6 1.61038 0.00050 -0.00767 -0.00288 -0.01043 1.59995 A7 2.15853 -0.00242 -0.00693 -0.01072 -0.01798 2.14054 A8 1.88079 -0.00002 0.01009 0.00300 0.01306 1.89385 A9 1.93370 0.00102 -0.00665 0.00401 -0.00287 1.93083 A10 1.87462 0.00022 0.00880 0.00347 0.01223 1.88685 A11 1.93708 0.00089 -0.00601 0.00374 -0.00249 1.93459 A12 1.59059 0.00132 0.00795 -0.00032 0.00750 1.59809 A13 1.53399 -0.00060 0.00870 0.00305 0.01166 1.54565 A14 1.54823 -0.00122 -0.00898 0.00015 -0.00874 1.53949 D1 -1.93762 0.00075 -0.00740 0.00001 -0.00737 -1.94499 D2 1.94161 -0.00085 0.00828 -0.00012 0.00815 1.94976 D3 0.00080 -0.00001 0.00016 0.00000 0.00016 0.00096 D4 1.97813 0.00082 -0.00324 0.00298 -0.00037 1.97776 D5 -1.97874 -0.00086 0.00307 -0.00308 0.00011 -1.97863 D6 -0.00086 0.00001 -0.00016 0.00001 -0.00015 -0.00101 D7 1.95885 0.00156 -0.00300 0.00460 0.00160 1.96045 D8 -1.96319 -0.00142 0.00223 -0.00437 -0.00213 -1.96532 D9 -0.00084 0.00001 -0.00017 0.00001 -0.00017 -0.00101 D10 -1.91042 -0.00069 -0.01304 -0.00374 -0.01658 -1.92700 D11 1.90586 0.00091 0.01211 0.00419 0.01611 1.92197 D12 0.00079 -0.00001 0.00016 0.00000 0.00016 0.00096 Item Value Threshold Converged? Maximum Force 0.013362 0.000450 NO RMS Force 0.003730 0.000300 NO Maximum Displacement 0.039371 0.001800 NO RMS Displacement 0.017560 0.001200 NO Predicted change in Energy=-5.675826D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.351688 -0.022539 0.038560 2 13 0 3.073331 -0.021094 -0.037162 3 17 0 -1.404075 1.806994 -0.013510 4 17 0 -1.407083 -1.850232 -0.011490 5 17 0 4.085534 1.832589 0.022905 6 17 0 4.084906 -1.875035 0.033841 7 35 0 1.304983 -0.024985 1.756289 8 35 0 1.413248 -0.021051 -1.765866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.425856 0.000000 3 Cl 2.111260 4.836282 0.000000 4 Cl 2.111120 4.839475 3.657227 0.000000 5 Cl 4.809437 2.112890 5.489790 6.613109 0.000000 6 Cl 4.807820 2.113155 6.609727 5.492233 3.707641 7 Br 2.386453 2.518638 3.718512 3.716433 3.766519 8 Br 2.524074 2.396725 3.788113 3.791834 3.711711 6 7 8 6 Cl 0.000000 7 Br 3.757324 0.000000 8 Br 3.716713 3.523820 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.703401 0.000224 0.016359 2 13 0 -1.722288 -0.000964 -0.017412 3 17 0 2.754067 -1.830892 0.039441 4 17 0 2.759109 1.822200 -0.134347 5 17 0 -2.734698 -1.848467 0.144021 6 17 0 -2.731900 1.855397 -0.023255 7 35 0 0.067884 0.087089 1.752071 8 35 0 -0.083492 -0.085958 -1.764241 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5244076 0.2995248 0.2967910 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 749.9284548823 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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= 3982. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.85D-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= 0.999984 0.004600 0.003282 -0.000115 Ang= 0.65 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) = -2352.40413913 A.U. after 10 cycles NFock= 10 Conv=0.53D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3982. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.012998830 0.000063069 -0.007274171 2 13 0.011070795 -0.000098238 0.006268285 3 17 0.003071863 -0.004197093 -0.000346214 4 17 0.003075245 0.004158770 -0.000416593 5 17 -0.002229549 -0.005684570 0.000165222 6 17 -0.002206726 0.005730284 -0.000024863 7 35 0.007443566 0.000111263 0.009312114 8 35 -0.007226364 -0.000083486 -0.007683780 ------------------------------------------------------------------- Cartesian Forces: Max 0.012998830 RMS 0.005650478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011192719 RMS 0.003289811 Search for a local minimum. Step number 25 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 12 13 14 15 16 17 18 19 20 21 22 23 24 25 DE= -8.36D-04 DEPred=-5.68D-04 R= 1.47D+00 TightC=F SS= 1.41D+00 RLast= 1.04D-01 DXNew= 3.5356D+00 3.1331D-01 Trust test= 1.47D+00 RLast= 1.04D-01 DXMaxT set to 2.10D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 1 0 ITU= 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03065 0.06899 0.10229 0.15336 0.15447 Eigenvalues --- 0.17088 0.17088 0.17149 0.19096 0.20625 Eigenvalues --- 0.20704 0.20746 0.21682 0.21788 0.22763 Eigenvalues --- 0.38908 9.73954 11.82638 RFO step: Lambda=-7.38888965D-04 EMin= 3.06525778D-02 Quartic linear search produced a step of 1.14441. Iteration 1 RMS(Cart)= 0.02227227 RMS(Int)= 0.00013829 Iteration 2 RMS(Cart)= 0.00009873 RMS(Int)= 0.00009870 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00009870 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.98970 -0.00516 0.00218 -0.01139 -0.00922 3.98048 R2 3.98944 -0.00513 0.00217 -0.01131 -0.00914 3.98030 R3 4.50974 0.01119 0.03745 0.01870 0.05616 4.56590 R4 4.76981 -0.00027 0.01094 0.02441 0.03543 4.80524 R5 3.99278 -0.00605 0.00684 -0.01345 -0.00661 3.98617 R6 3.99328 -0.00608 0.00692 -0.01358 -0.00666 3.98663 R7 4.75954 0.00077 -0.08768 0.03769 -0.05007 4.70947 R8 4.52915 0.00989 0.04699 0.01764 0.06462 4.59377 A1 2.09491 0.00107 -0.01472 0.00575 -0.00903 2.08588 A2 1.94408 0.00013 0.00196 0.00169 0.00365 1.94773 A3 1.90753 -0.00128 0.01230 -0.00594 0.00632 1.91385 A4 1.94252 0.00021 0.00185 0.00192 0.00378 1.94630 A5 1.91042 -0.00137 0.01279 -0.00630 0.00643 1.91685 A6 1.59995 0.00106 -0.01193 0.00082 -0.01089 1.58906 A7 2.14054 -0.00153 -0.02058 -0.00181 -0.02261 2.11794 A8 1.89385 -0.00021 0.01495 -0.00321 0.01171 1.90556 A9 1.93083 0.00071 -0.00328 0.00447 0.00101 1.93184 A10 1.88685 0.00006 0.01400 -0.00205 0.01192 1.89877 A11 1.93459 0.00056 -0.00285 0.00389 0.00086 1.93545 A12 1.59809 0.00110 0.00858 -0.00194 0.00640 1.60449 A13 1.54565 -0.00133 0.01335 -0.00099 0.01221 1.55787 A14 1.53949 -0.00083 -0.01000 0.00211 -0.00772 1.53177 D1 -1.94499 0.00090 -0.00843 0.00573 -0.00272 -1.94770 D2 1.94976 -0.00101 0.00933 -0.00623 0.00312 1.95288 D3 0.00096 -0.00001 0.00019 -0.00007 0.00012 0.00108 D4 1.97776 0.00034 -0.00043 0.00112 0.00065 1.97841 D5 -1.97863 -0.00038 0.00013 -0.00117 -0.00098 -1.97961 D6 -0.00101 0.00001 -0.00017 0.00007 -0.00010 -0.00111 D7 1.96045 0.00115 0.00183 0.00359 0.00545 1.96590 D8 -1.96532 -0.00100 -0.00244 -0.00302 -0.00549 -1.97081 D9 -0.00101 0.00001 -0.00019 0.00007 -0.00012 -0.00113 D10 -1.92700 -0.00036 -0.01897 0.00345 -0.01540 -1.94240 D11 1.92197 0.00061 0.01844 -0.00245 0.01587 1.93784 D12 0.00096 -0.00001 0.00019 -0.00007 0.00012 0.00107 Item Value Threshold Converged? Maximum Force 0.011193 0.000450 NO RMS Force 0.003290 0.000300 NO Maximum Displacement 0.047528 0.001800 NO RMS Displacement 0.022258 0.001200 NO Predicted change in Energy=-7.238001D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.370357 -0.022590 0.031738 2 13 0 3.077853 -0.021092 -0.021070 3 17 0 -1.428726 1.798097 -0.010667 4 17 0 -1.432234 -1.841171 -0.008446 5 17 0 4.109693 1.818039 0.028205 6 17 0 4.109491 -1.860304 0.038707 7 35 0 1.326427 -0.025053 1.751855 8 35 0 1.407009 -0.021277 -1.786756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.448615 0.000000 3 Cl 2.106381 4.859918 0.000000 4 Cl 2.106284 4.863510 3.639270 0.000000 5 Cl 4.843427 2.109391 5.538591 6.641093 0.000000 6 Cl 4.842136 2.109633 6.637634 5.541959 3.678359 7 Br 2.416171 2.492142 3.744493 3.742613 3.756931 8 Br 2.542825 2.430918 3.808676 3.812572 3.739207 6 7 8 6 Cl 0.000000 7 Br 3.748129 0.000000 8 Br 3.744028 3.539531 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.723918 0.001252 0.023602 2 13 0 -1.724536 -0.000922 -0.009620 3 17 0 2.781081 -1.818547 0.110668 4 17 0 2.786498 1.810821 -0.157552 5 17 0 -2.757039 -1.830339 0.181958 6 17 0 -2.754861 1.838616 -0.080889 7 35 0 0.036898 0.133110 1.748265 8 35 0 -0.063713 -0.133501 -1.779777 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5251412 0.2969141 0.2924079 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 748.3789310305 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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= 678 LenP2D= 3982. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.05D-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= 0.999906 0.013143 0.003933 -0.000255 Ang= 1.57 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) = -2352.40511811 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 678 LenP2D= 3982. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.008051761 0.000061802 -0.006963157 2 13 0.009142191 -0.000103312 0.001697534 3 17 0.003005956 -0.002961971 -0.000111409 4 17 0.003015618 0.002927478 -0.000182333 5 17 -0.002289854 -0.004191447 0.000071862 6 17 -0.002266150 0.004241229 -0.000107390 7 35 0.003228554 0.000106438 0.007520234 8 35 -0.005784552 -0.000080216 -0.001925340 ------------------------------------------------------------------- Cartesian Forces: Max 0.009142191 RMS 0.004007420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007020031 RMS 0.002328870 Search for a local minimum. Step number 26 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 13 18 19 20 21 22 23 24 25 26 DE= -9.79D-04 DEPred=-7.24D-04 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 1.15D-01 DXNew= 3.5356D+00 3.4554D-01 Trust test= 1.35D+00 RLast= 1.15D-01 DXMaxT set to 2.10D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 1 ITU= 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02966 0.07313 0.08358 0.15220 0.15339 Eigenvalues --- 0.17088 0.17088 0.17147 0.19075 0.20673 Eigenvalues --- 0.20693 0.20701 0.21661 0.21752 0.22900 Eigenvalues --- 0.27474 9.71954 11.81934 RFO step: Lambda=-3.90857088D-04 EMin= 2.96620684D-02 Quartic linear search produced a step of 0.67785. Iteration 1 RMS(Cart)= 0.01092622 RMS(Int)= 0.00004983 Iteration 2 RMS(Cart)= 0.00003264 RMS(Int)= 0.00004232 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004232 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.98048 -0.00407 -0.00625 -0.00942 -0.01567 3.96481 R2 3.98030 -0.00404 -0.00619 -0.00937 -0.01556 3.96474 R3 4.56590 0.00702 0.03807 0.00536 0.04343 4.60934 R4 4.80524 -0.00301 0.02402 0.01302 0.03708 4.84232 R5 3.98617 -0.00477 -0.00448 -0.01200 -0.01648 3.96969 R6 3.98663 -0.00481 -0.00451 -0.01215 -0.01666 3.96997 R7 4.70947 0.00236 -0.03394 0.03829 0.00430 4.71377 R8 4.59377 0.00501 0.04380 0.00298 0.04677 4.64054 A1 2.08588 0.00214 -0.00612 0.01719 0.01106 2.09693 A2 1.94773 -0.00065 0.00248 -0.00343 -0.00099 1.94674 A3 1.91385 -0.00127 0.00428 -0.00933 -0.00508 1.90877 A4 1.94630 -0.00058 0.00257 -0.00322 -0.00068 1.94562 A5 1.91685 -0.00136 0.00436 -0.00977 -0.00543 1.91141 A6 1.58906 0.00136 -0.00738 0.00398 -0.00329 1.58577 A7 2.11794 -0.00015 -0.01532 0.01160 -0.00377 2.11417 A8 1.90556 -0.00036 0.00794 -0.00795 -0.00001 1.90554 A9 1.93184 0.00016 0.00068 0.00030 0.00095 1.93279 A10 1.89877 -0.00008 0.00808 -0.00671 0.00137 1.90014 A11 1.93545 0.00002 0.00058 -0.00028 0.00026 1.93571 A12 1.60449 0.00057 0.00434 -0.00113 0.00308 1.60756 A13 1.55787 -0.00177 0.00828 -0.00440 0.00379 1.56166 A14 1.53177 -0.00016 -0.00523 0.00155 -0.00358 1.52819 D1 -1.94770 0.00090 -0.00184 0.00896 0.00711 -1.94060 D2 1.95288 -0.00101 0.00211 -0.00959 -0.00746 1.94542 D3 0.00108 -0.00001 0.00008 -0.00009 -0.00001 0.00107 D4 1.97841 -0.00037 0.00044 -0.00366 -0.00320 1.97521 D5 -1.97961 0.00034 -0.00067 0.00367 0.00299 -1.97662 D6 -0.00111 0.00001 -0.00007 0.00008 0.00002 -0.00109 D7 1.96590 0.00035 0.00369 -0.00147 0.00223 1.96814 D8 -1.97081 -0.00021 -0.00372 0.00204 -0.00170 -1.97251 D9 -0.00113 0.00001 -0.00008 0.00009 0.00001 -0.00112 D10 -1.94240 0.00010 -0.01044 0.00895 -0.00146 -1.94386 D11 1.93784 0.00014 0.01076 -0.00791 0.00282 1.94067 D12 0.00107 -0.00001 0.00008 -0.00009 -0.00001 0.00106 Item Value Threshold Converged? Maximum Force 0.007020 0.000450 NO RMS Force 0.002329 0.000300 NO Maximum Displacement 0.031891 0.001800 NO RMS Displacement 0.010926 0.001200 NO Predicted change in Energy=-3.791560D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.387233 -0.022502 0.032738 2 13 0 3.085215 -0.021289 -0.017431 3 17 0 -1.431217 1.796858 -0.012005 4 17 0 -1.434897 -1.839763 -0.009412 5 17 0 4.115902 1.808474 0.032219 6 17 0 4.116362 -1.850699 0.041089 7 35 0 1.335050 -0.024487 1.759937 8 35 0 1.399976 -0.021945 -1.803568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.472811 0.000000 3 Cl 2.098088 4.868660 0.000000 4 Cl 2.098050 4.872199 3.636623 0.000000 5 Cl 4.861142 2.100670 5.547307 6.642494 0.000000 6 Cl 4.860529 2.100816 6.639512 5.551499 3.659184 7 Br 2.439156 2.494419 3.756236 3.754788 3.752052 8 Br 2.562448 2.455670 3.812269 3.815752 3.754570 6 7 8 6 Cl 0.000000 7 Br 3.745021 0.000000 8 Br 3.758437 3.564098 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.741106 0.003656 0.031829 2 13 0 -1.731435 -0.001620 -0.011194 3 17 0 2.784220 -1.807168 0.218384 4 17 0 2.789464 1.799859 -0.244599 5 17 0 -2.762806 -1.809274 0.274240 6 17 0 -2.761680 1.820926 -0.185396 7 35 0 0.022222 0.227898 1.747823 8 35 0 -0.049710 -0.230763 -1.785907 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5228313 0.2964069 0.2902773 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 748.1444749711 Hartrees. Warning! Br atom 7 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= 678 LenP2D= 3978. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.19D-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= 0.999634 0.026951 0.002159 -0.000267 Ang= 3.10 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) = -2352.40561290 A.U. after 10 cycles NFock= 10 Conv=0.39D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 678 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 13 -0.002145971 0.000037066 -0.006553001 2 13 0.004421118 -0.000076655 -0.000167761 3 17 0.001721274 -0.001035687 0.000058810 4 17 0.001736360 0.001022198 0.000005376 5 17 -0.001155401 -0.001689658 -0.000031900 6 17 -0.001133605 0.001720972 -0.000159984 7 35 0.001269739 0.000091273 0.004517329 8 35 -0.004713514 -0.000069508 0.002331132 ------------------------------------------------------------------- Cartesian Forces: Max 0.006553001 RMS 0.002357380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004947058 RMS 0.001435294 Search for a local minimum. Step number 27 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 19 20 21 22 23 24 25 26 27 DE= -4.95D-04 DEPred=-3.79D-04 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 8.30D-02 DXNew= 3.5356D+00 2.4905D-01 Trust test= 1.30D+00 RLast= 8.30D-02 DXMaxT set to 2.10D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 ITU= 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02471 0.06625 0.08833 0.15012 0.15340 Eigenvalues --- 0.17088 0.17088 0.17148 0.19082 0.20125 Eigenvalues --- 0.20673 0.20682 0.20730 0.21669 0.21967 Eigenvalues --- 0.23458 9.69117 11.82589 RFO step: Lambda=-9.87241876D-05 EMin= 2.47116572D-02 Quartic linear search produced a step of 0.37834. Iteration 1 RMS(Cart)= 0.00925551 RMS(Int)= 0.00004101 Iteration 2 RMS(Cart)= 0.00004378 RMS(Int)= 0.00000689 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000689 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.96481 -0.00176 -0.00593 -0.00358 -0.00951 3.95530 R2 3.96474 -0.00175 -0.00589 -0.00361 -0.00950 3.95524 R3 4.60934 0.00378 0.01643 -0.00576 0.01067 4.62001 R4 4.84232 -0.00495 0.01403 -0.00374 0.01030 4.85262 R5 3.96969 -0.00204 -0.00624 -0.00466 -0.01090 3.95879 R6 3.96997 -0.00206 -0.00630 -0.00473 -0.01103 3.95894 R7 4.71377 0.00173 0.00163 0.00791 0.00953 4.72330 R8 4.64054 0.00157 0.01770 -0.00704 0.01065 4.65120 A1 2.09693 0.00189 0.00418 0.01329 0.01747 2.11441 A2 1.94674 -0.00081 -0.00037 -0.00481 -0.00520 1.94154 A3 1.90877 -0.00080 -0.00192 -0.00500 -0.00694 1.90184 A4 1.94562 -0.00075 -0.00026 -0.00465 -0.00492 1.94070 A5 1.91141 -0.00088 -0.00206 -0.00533 -0.00740 1.90402 A6 1.58577 0.00102 -0.00125 0.00328 0.00204 1.58781 A7 2.11417 0.00031 -0.00143 0.01018 0.00875 2.12292 A8 1.90554 -0.00015 -0.00001 -0.00464 -0.00464 1.90090 A9 1.93279 -0.00010 0.00036 -0.00256 -0.00219 1.93059 A10 1.90014 0.00006 0.00052 -0.00385 -0.00333 1.89681 A11 1.93571 -0.00021 0.00010 -0.00295 -0.00285 1.93286 A12 1.60756 0.00001 0.00116 0.00106 0.00221 1.60977 A13 1.56166 -0.00146 0.00143 -0.00354 -0.00212 1.55954 A14 1.52819 0.00043 -0.00135 -0.00079 -0.00213 1.52606 D1 -1.94060 0.00056 0.00269 0.00480 0.00749 -1.93311 D2 1.94542 -0.00066 -0.00282 -0.00524 -0.00806 1.93736 D3 0.00107 -0.00001 0.00000 -0.00005 -0.00005 0.00102 D4 1.97521 -0.00059 -0.00121 -0.00468 -0.00588 1.96933 D5 -1.97662 0.00056 0.00113 0.00465 0.00577 -1.97085 D6 -0.00109 0.00001 0.00001 0.00005 0.00006 -0.00103 D7 1.96814 -0.00012 0.00084 -0.00314 -0.00230 1.96584 D8 -1.97251 0.00022 -0.00064 0.00352 0.00288 -1.96963 D9 -0.00112 0.00001 0.00000 0.00005 0.00006 -0.00106 D10 -1.94386 0.00017 -0.00055 0.00502 0.00447 -1.93939 D11 1.94067 0.00003 0.00107 -0.00434 -0.00327 1.93739 D12 0.00106 -0.00001 0.00000 -0.00005 -0.00005 0.00101 Item Value Threshold Converged? Maximum Force 0.004947 0.000450 NO RMS Force 0.001435 0.000300 NO Maximum Displacement 0.027847 0.001800 NO RMS Displacement 0.009249 0.001200 NO Predicted change in Energy=-9.097743D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.391053 -0.022388 0.034085 2 13 0 3.085164 -0.021482 -0.018128 3 17 0 -1.416572 1.801612 -0.013062 4 17 0 -1.420161 -1.844398 -0.010231 5 17 0 4.104685 1.807874 0.033352 6 17 0 4.105640 -1.850167 0.040769 7 35 0 1.334588 -0.023851 1.765911 8 35 0 1.396865 -0.022551 -1.809129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.476609 0.000000 3 Cl 2.093057 4.856883 0.000000 4 Cl 2.093024 4.860148 3.646013 0.000000 5 Cl 4.854021 2.094903 5.521456 6.623060 0.000000 6 Cl 4.853975 2.094978 6.620666 5.526040 3.658050 7 Br 2.444803 2.499462 3.750459 3.749362 3.745719 8 Br 2.567896 2.461308 3.803795 3.806678 3.751998 6 7 8 6 Cl 0.000000 7 Br 3.740357 0.000000 8 Br 3.754966 3.575583 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.744612 0.004074 0.034053 2 13 0 -1.731675 -0.001823 -0.012848 3 17 0 2.769444 -1.811025 0.223851 4 17 0 2.774274 1.804197 -0.248970 5 17 0 -2.751743 -1.808299 0.278224 6 17 0 -2.751447 1.819452 -0.191613 7 35 0 0.021435 0.232341 1.753245 8 35 0 -0.045925 -0.235278 -1.790988 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5205118 0.2978998 0.2913429 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 749.1817099675 Hartrees. Warning! Br atom 7 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= 3977. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.15D-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 0.001183 0.000311 -0.000086 Ang= 0.14 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) = -2352.40572376 A.U. after 9 cycles NFock= 9 Conv=0.28D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3977. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000677443 0.000028213 -0.006321877 2 13 0.001642749 -0.000050458 -0.000354341 3 17 0.000540314 0.000039420 0.000067940 4 17 0.000553104 -0.000048183 0.000024756 5 17 -0.000058647 -0.000196656 -0.000037831 6 17 -0.000036748 0.000211065 -0.000132141 7 35 0.001070608 0.000073578 0.003420350 8 35 -0.004388824 -0.000056980 0.003333143 ------------------------------------------------------------------- Cartesian Forces: Max 0.006321877 RMS 0.001906040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005256939 RMS 0.001136256 Search for a local minimum. Step number 28 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 18 19 20 21 22 23 24 25 26 27 28 DE= -1.11D-04 DEPred=-9.10D-05 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 4.10D-02 DXNew= 3.5356D+00 1.2289D-01 Trust test= 1.22D+00 RLast= 4.10D-02 DXMaxT set to 2.10D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 ITU= 0 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02494 0.06144 0.08310 0.14632 0.15339 Eigenvalues --- 0.17087 0.17088 0.17109 0.17537 0.19103 Eigenvalues --- 0.20671 0.20693 0.20746 0.21684 0.22163 Eigenvalues --- 0.24844 9.53957 11.81807 RFO step: Lambda=-1.53090562D-05 EMin= 2.49386592D-02 Quartic linear search produced a step of 0.29611. Iteration 1 RMS(Cart)= 0.00532269 RMS(Int)= 0.00001088 Iteration 2 RMS(Cart)= 0.00001092 RMS(Int)= 0.00000114 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000114 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95530 -0.00023 -0.00282 0.00051 -0.00230 3.95300 R2 3.95524 -0.00023 -0.00281 0.00053 -0.00229 3.95296 R3 4.62001 0.00306 0.00316 -0.00340 -0.00024 4.61976 R4 4.85262 -0.00526 0.00305 -0.00310 -0.00005 4.85257 R5 3.95879 -0.00020 -0.00323 0.00080 -0.00243 3.95637 R6 3.95894 -0.00021 -0.00327 0.00079 -0.00247 3.95646 R7 4.72330 0.00126 0.00282 0.00235 0.00517 4.72847 R8 4.65120 0.00083 0.00315 -0.00407 -0.00091 4.65028 A1 2.11441 0.00096 0.00517 0.00414 0.00931 2.12372 A2 1.94154 -0.00049 -0.00154 -0.00174 -0.00328 1.93827 A3 1.90184 -0.00035 -0.00205 -0.00130 -0.00335 1.89848 A4 1.94070 -0.00045 -0.00146 -0.00156 -0.00302 1.93768 A5 1.90402 -0.00042 -0.00219 -0.00163 -0.00383 1.90019 A6 1.58781 0.00063 0.00060 0.00115 0.00176 1.58957 A7 2.12292 -0.00011 0.00259 0.00088 0.00347 2.12639 A8 1.90090 0.00013 -0.00137 -0.00048 -0.00186 1.89904 A9 1.93059 0.00003 -0.00065 -0.00028 -0.00093 1.92966 A10 1.89681 0.00030 -0.00099 0.00023 -0.00075 1.89605 A11 1.93286 -0.00006 -0.00085 -0.00067 -0.00152 1.93134 A12 1.60977 -0.00035 0.00065 0.00012 0.00078 1.61055 A13 1.55954 -0.00105 -0.00063 -0.00128 -0.00190 1.55764 A14 1.52606 0.00078 -0.00063 0.00000 -0.00063 1.52543 D1 -1.93311 0.00019 0.00222 0.00118 0.00339 -1.92972 D2 1.93736 -0.00027 -0.00239 -0.00158 -0.00397 1.93340 D3 0.00102 -0.00001 -0.00002 -0.00003 -0.00005 0.00097 D4 1.96933 -0.00034 -0.00174 -0.00160 -0.00334 1.96599 D5 -1.97085 0.00032 0.00171 0.00153 0.00324 -1.96761 D6 -0.00103 0.00001 0.00002 0.00003 0.00005 -0.00098 D7 1.96584 -0.00007 -0.00068 -0.00031 -0.00099 1.96484 D8 -1.96963 0.00015 0.00085 0.00066 0.00152 -1.96811 D9 -0.00106 0.00001 0.00002 0.00004 0.00005 -0.00101 D10 -1.93939 -0.00001 0.00132 0.00049 0.00181 -1.93758 D11 1.93739 0.00017 -0.00097 0.00014 -0.00083 1.93657 D12 0.00101 -0.00001 -0.00002 -0.00003 -0.00005 0.00096 Item Value Threshold Converged? Maximum Force 0.005257 0.000450 NO RMS Force 0.001136 0.000300 NO Maximum Displacement 0.016750 0.001800 NO RMS Displacement 0.005323 0.001200 NO Predicted change in Energy=-1.383558D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.391422 -0.022281 0.034631 2 13 0 3.083286 -0.021632 -0.018598 3 17 0 -1.407876 1.805364 -0.013611 4 17 0 -1.411298 -1.848065 -0.010669 5 17 0 4.098816 1.808462 0.033257 6 17 0 4.100148 -1.850858 0.039492 7 35 0 1.331954 -0.023270 1.768529 8 35 0 1.395549 -0.023072 -1.809464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.475116 0.000000 3 Cl 2.091839 4.848554 0.000000 4 Cl 2.091814 4.851515 3.653431 0.000000 5 Cl 4.849110 2.093618 5.506893 6.613129 0.000000 6 Cl 4.849528 2.093669 6.611287 5.511675 3.659326 7 Br 2.444674 2.502197 3.745210 3.744443 3.744588 8 Br 2.567869 2.460825 3.798350 3.800611 3.749373 6 7 8 6 Cl 0.000000 7 Br 3.740661 0.000000 8 Br 3.751572 3.578558 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.744616 0.002798 0.033830 2 13 0 -1.730182 -0.001332 -0.012987 3 17 0 2.760517 -1.821861 0.153639 4 17 0 2.764872 1.816068 -0.182532 5 17 0 -2.746083 -1.818288 0.210294 6 17 0 -2.746474 1.825816 -0.123136 7 35 0 0.024351 0.165436 1.763185 8 35 0 -0.045659 -0.166824 -1.799227 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5194772 0.2987104 0.2921694 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 749.6748833770 Hartrees. Warning! Br atom 7 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= 3977. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.11D-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= 0.999820 -0.018975 -0.000218 -0.000019 Ang= -2.17 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) = -2352.40574022 A.U. after 7 cycles NFock= 7 Conv=0.93D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3977. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.001314277 0.000024529 -0.006236901 2 13 0.001023069 -0.000039837 -0.000217679 3 17 0.000104542 0.000221590 0.000051904 4 17 0.000120804 -0.000229876 0.000007381 5 17 0.000226351 0.000116531 -0.000009125 6 17 0.000248442 -0.000104927 -0.000088902 7 35 0.001290887 0.000054634 0.003183201 8 35 -0.004328373 -0.000042644 0.003310120 ------------------------------------------------------------------- Cartesian Forces: Max 0.006236901 RMS 0.001865184 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005139602 RMS 0.001094132 Search for a local minimum. Step number 29 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 18 19 20 21 22 23 24 25 26 27 28 29 DE= -1.65D-05 DEPred=-1.38D-05 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 1.63D-02 DXNew= 3.5356D+00 4.8907D-02 Trust test= 1.19D+00 RLast= 1.63D-02 DXMaxT set to 2.10D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 0 0 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02744 0.05998 0.07368 0.13199 0.15339 Eigenvalues --- 0.15770 0.17088 0.17088 0.17163 0.19113 Eigenvalues --- 0.20673 0.20695 0.20770 0.21691 0.22249 Eigenvalues --- 0.26383 8.54655 11.75622 RFO step: Lambda=-1.40839690D-05 EMin= 2.74365443D-02 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.01109298 RMS(Int)= 0.00005649 Iteration 2 RMS(Cart)= 0.00005570 RMS(Int)= 0.00000385 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000385 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95300 0.00014 -0.00460 0.00221 -0.00239 3.95061 R2 3.95296 0.00014 -0.00457 0.00220 -0.00238 3.95058 R3 4.61976 0.00312 -0.00049 -0.00061 -0.00109 4.61867 R4 4.85257 -0.00514 -0.00010 -0.00006 -0.00016 4.85241 R5 3.95637 0.00021 -0.00485 0.00252 -0.00233 3.95403 R6 3.95646 0.00021 -0.00495 0.00252 -0.00243 3.95403 R7 4.72847 0.00102 0.01033 0.00556 0.01589 4.74436 R8 4.65028 0.00088 -0.00183 -0.00126 -0.00309 4.64720 A1 2.12372 0.00041 0.01863 0.00255 0.02119 2.14491 A2 1.93827 -0.00027 -0.00655 -0.00052 -0.00708 1.93119 A3 1.89848 -0.00014 -0.00671 -0.00089 -0.00760 1.89088 A4 1.93768 -0.00023 -0.00604 -0.00032 -0.00637 1.93131 A5 1.90019 -0.00021 -0.00766 -0.00149 -0.00915 1.89104 A6 1.58957 0.00043 0.00352 -0.00023 0.00329 1.59286 A7 2.12639 -0.00029 0.00695 -0.00048 0.00647 2.13286 A8 1.89904 0.00020 -0.00371 -0.00051 -0.00422 1.89482 A9 1.92966 0.00013 -0.00186 0.00102 -0.00084 1.92882 A10 1.89605 0.00034 -0.00151 0.00050 -0.00101 1.89504 A11 1.93134 0.00006 -0.00303 0.00054 -0.00249 1.92885 A12 1.61055 -0.00046 0.00155 -0.00134 0.00021 1.61076 A13 1.55764 -0.00086 -0.00381 0.00014 -0.00366 1.55398 A14 1.52543 0.00089 -0.00126 0.00143 0.00016 1.52559 D1 -1.92972 0.00001 0.00678 0.00111 0.00789 -1.92183 D2 1.93340 -0.00008 -0.00793 -0.00180 -0.00973 1.92367 D3 0.00097 0.00000 -0.00010 -0.00004 -0.00014 0.00083 D4 1.96599 -0.00014 -0.00667 -0.00075 -0.00741 1.95858 D5 -1.96761 0.00012 0.00648 0.00071 0.00719 -1.96042 D6 -0.00098 0.00000 0.00010 0.00004 0.00014 -0.00084 D7 1.96484 0.00001 -0.00198 0.00053 -0.00145 1.96339 D8 -1.96811 0.00005 0.00304 -0.00012 0.00292 -1.96519 D9 -0.00101 0.00000 0.00010 0.00004 0.00015 -0.00086 D10 -1.93758 -0.00005 0.00363 0.00088 0.00451 -1.93307 D11 1.93657 0.00018 -0.00165 0.00004 -0.00161 1.93496 D12 0.00096 0.00000 -0.00010 -0.00004 -0.00014 0.00082 Item Value Threshold Converged? Maximum Force 0.005140 0.000450 NO RMS Force 0.001094 0.000300 NO Maximum Displacement 0.034524 0.001800 NO RMS Displacement 0.011094 0.001200 NO Predicted change in Energy=-1.531203D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.393702 -0.021918 0.036470 2 13 0 3.080076 -0.022099 -0.020553 3 17 0 -1.390310 1.815091 -0.015252 4 17 0 -1.393029 -1.857513 -0.012126 5 17 0 4.088494 1.810460 0.033245 6 17 0 4.090936 -1.853225 0.036142 7 35 0 1.324753 -0.021554 1.774434 8 35 0 1.391937 -0.024595 -1.808793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.474246 0.000000 3 Cl 2.090575 4.833181 0.000000 4 Cl 2.090556 4.835026 3.672607 0.000000 5 Cl 4.842282 2.092385 5.479020 6.595694 0.000000 6 Cl 4.844137 2.092385 6.595698 5.484179 3.663687 7 Br 2.444096 2.510605 3.734677 3.734820 3.745167 8 Br 2.567783 2.459191 3.787101 3.787299 3.745925 6 7 8 6 Cl 0.000000 7 Br 3.745457 0.000000 8 Br 3.745967 3.583859 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.745877 -0.000214 0.033380 2 13 0 -1.728044 -0.000127 -0.014080 3 17 0 2.742417 -1.837117 -0.023199 4 17 0 2.744988 1.835482 -0.015856 5 17 0 -2.736232 -1.832793 0.040387 6 17 0 -2.738823 1.830886 0.047505 7 35 0 0.032213 -0.002656 1.776067 8 35 0 -0.044835 0.004504 -1.806956 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5171009 0.3000754 0.2937446 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 750.3213967266 Hartrees. Warning! Br atom 7 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= 3976. 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= 0.998888 -0.047147 -0.000570 -0.000124 Ang= -5.41 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) = -2352.40572127 A.U. after 9 cycles NFock= 9 Conv=0.39D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3976. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.002362926 -0.000000639 -0.006014237 2 13 0.000009621 0.000000001 0.000265372 3 17 -0.000646107 0.000224889 -0.000000995 4 17 -0.000644740 -0.000228366 0.000000124 5 17 0.000570398 0.000341806 0.000017223 6 17 0.000565258 -0.000339314 0.000020922 7 35 0.001929455 -0.000002578 0.002574162 8 35 -0.004146811 0.000004201 0.003137429 ------------------------------------------------------------------- Cartesian Forces: Max 0.006014237 RMS 0.001837424 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004828660 RMS 0.001084797 Search for a local minimum. Step number 30 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 18 19 20 21 22 23 24 25 26 27 28 30 29 DE= 1.90D-05 DEPred=-1.53D-05 R=-1.24D+00 Trust test=-1.24D+00 RLast= 3.68D-02 DXMaxT set to 1.05D+00 ITU= -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 0 0 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.75390. Iteration 1 RMS(Cart)= 0.00835927 RMS(Int)= 0.00003188 Iteration 2 RMS(Cart)= 0.00003203 RMS(Int)= 0.00000055 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95061 0.00051 0.00180 0.00000 0.00180 3.95242 R2 3.95058 0.00051 0.00179 0.00000 0.00179 3.95237 R3 4.61867 0.00322 0.00082 0.00000 0.00082 4.61950 R4 4.85241 -0.00483 0.00012 0.00000 0.00012 4.85253 R5 3.95403 0.00057 0.00176 0.00000 0.00176 3.95579 R6 3.95403 0.00057 0.00183 0.00000 0.00183 3.95586 R7 4.74436 0.00027 -0.01198 0.00000 -0.01198 4.73238 R8 4.64720 0.00097 0.00233 0.00000 0.00233 4.64953 A1 2.14491 -0.00087 -0.01597 0.00000 -0.01597 2.12893 A2 1.93119 0.00024 0.00534 0.00000 0.00534 1.93653 A3 1.89088 0.00030 0.00573 0.00000 0.00573 1.89661 A4 1.93131 0.00024 0.00480 0.00000 0.00480 1.93611 A5 1.89104 0.00029 0.00690 0.00000 0.00690 1.89794 A6 1.59286 0.00010 -0.00248 0.00000 -0.00248 1.59038 A7 2.13286 -0.00064 -0.00488 0.00000 -0.00488 2.12798 A8 1.89482 0.00033 0.00318 0.00000 0.00318 1.89800 A9 1.92882 0.00030 0.00063 0.00000 0.00063 1.92945 A10 1.89504 0.00032 0.00076 0.00000 0.00076 1.89580 A11 1.92885 0.00030 0.00188 0.00000 0.00188 1.93073 A12 1.61076 -0.00057 -0.00015 0.00000 -0.00015 1.61060 A13 1.55398 -0.00053 0.00276 0.00000 0.00276 1.55674 A14 1.52559 0.00100 -0.00012 0.00000 -0.00012 1.52547 D1 -1.92183 -0.00040 -0.00594 0.00000 -0.00594 -1.92777 D2 1.92367 0.00040 0.00733 0.00000 0.00733 1.93100 D3 0.00083 0.00000 0.00011 0.00000 0.00011 0.00093 D4 1.95858 0.00034 0.00559 0.00000 0.00559 1.96417 D5 -1.96042 -0.00034 -0.00542 0.00000 -0.00542 -1.96584 D6 -0.00084 0.00000 -0.00010 0.00000 -0.00011 -0.00095 D7 1.96339 0.00016 0.00110 0.00000 0.00110 1.96449 D8 -1.96519 -0.00016 -0.00220 0.00000 -0.00220 -1.96739 D9 -0.00086 0.00000 -0.00011 0.00000 -0.00011 -0.00097 D10 -1.93307 -0.00018 -0.00340 0.00000 -0.00340 -1.93647 D11 1.93496 0.00017 0.00121 0.00000 0.00121 1.93617 D12 0.00082 0.00000 0.00010 0.00000 0.00010 0.00093 Item Value Threshold Converged? Maximum Force 0.004829 0.000450 NO RMS Force 0.001085 0.000300 NO Maximum Displacement 0.026046 0.001800 NO RMS Displacement 0.008364 0.001200 NO Predicted change in Energy=-2.669193D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.391981 -0.022191 0.035085 2 13 0 3.082499 -0.021747 -0.019079 3 17 0 -1.403561 1.807777 -0.014016 4 17 0 -1.406812 -1.850410 -0.011030 5 17 0 4.096279 1.808957 0.033253 6 17 0 4.097884 -1.851442 0.038667 7 35 0 1.330185 -0.022848 1.769984 8 35 0 1.394662 -0.023448 -1.809298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.474902 0.000000 3 Cl 2.091528 4.844782 0.000000 4 Cl 2.091504 4.847472 3.658190 0.000000 5 Cl 4.847431 2.093315 5.500043 6.608853 0.000000 6 Cl 4.848202 2.093353 6.607462 5.504920 3.660403 7 Br 2.444532 2.504266 3.742621 3.742078 3.744733 8 Br 2.567848 2.460423 3.795586 3.797343 3.748525 6 7 8 6 Cl 0.000000 7 Br 3.741841 0.000000 8 Br 3.750193 3.579863 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.744924 0.001912 0.033761 2 13 0 -1.729658 -0.000999 -0.013276 3 17 0 2.756068 -1.827640 0.103160 4 17 0 2.759993 1.822813 -0.134603 5 17 0 -2.743665 -1.823971 0.161452 6 17 0 -2.744591 1.828850 -0.074024 7 35 0 0.026275 0.117279 1.768312 8 35 0 -0.045450 -0.117643 -1.803114 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5188882 0.2990443 0.2925562 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 749.8322088696 Hartrees. Warning! Br atom 7 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= 3977. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.10D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Lowest energy guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999908 -0.013575 -0.000139 -0.000025 Ang= -1.56 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999436 0.033583 0.000431 0.000100 Ang= 3.85 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.40574192 A.U. after 7 cycles NFock= 7 Conv=0.37D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3977. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.001570461 0.000014756 -0.006180930 2 13 0.000772335 -0.000027006 -0.000099355 3 17 -0.000082505 0.000219395 0.000041734 4 17 -0.000064291 -0.000222189 0.000002005 5 17 0.000308276 0.000168973 0.000001484 6 17 0.000329049 -0.000163271 -0.000063233 7 35 0.001448902 0.000040696 0.003029719 8 35 -0.004282227 -0.000031354 0.003268576 ------------------------------------------------------------------- Cartesian Forces: Max 0.006180930 RMS 0.001847887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005062081 RMS 0.001078535 Search for a local minimum. Step number 31 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 17 18 19 20 21 22 23 24 25 26 27 28 30 29 31 ITU= 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 0 0 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02343 0.05820 0.07032 0.13427 0.15337 Eigenvalues --- 0.15555 0.17088 0.17088 0.17166 0.19120 Eigenvalues --- 0.20576 0.20676 0.20743 0.20895 0.21695 Eigenvalues --- 0.22336 7.27093 11.71336 RFO step: Lambda=-2.19894836D-05 EMin= 2.34299536D-02 Quartic linear search produced a step of -0.39173. Iteration 1 RMS(Cart)= 0.00324510 RMS(Int)= 0.00000751 Iteration 2 RMS(Cart)= 0.00000741 RMS(Int)= 0.00000370 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000370 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95242 0.00023 0.00023 0.00024 0.00047 3.95289 R2 3.95237 0.00022 0.00023 0.00023 0.00046 3.95283 R3 4.61950 0.00314 0.00011 -0.00078 -0.00068 4.61882 R4 4.85253 -0.00506 0.00002 -0.00668 -0.00667 4.84586 R5 3.95579 0.00030 0.00022 0.00128 0.00151 3.95730 R6 3.95586 0.00030 0.00023 0.00126 0.00150 3.95736 R7 4.73238 0.00083 -0.00153 -0.01644 -0.01797 4.71440 R8 4.64953 0.00090 0.00030 -0.00024 0.00006 4.64958 A1 2.12893 0.00009 -0.00204 0.00451 0.00247 2.13140 A2 1.93653 -0.00014 0.00068 -0.00326 -0.00258 1.93394 A3 1.89661 -0.00003 0.00073 0.00070 0.00143 1.89804 A4 1.93611 -0.00011 0.00061 -0.00292 -0.00231 1.93380 A5 1.89794 -0.00009 0.00088 -0.00001 0.00087 1.89880 A6 1.59038 0.00035 -0.00032 -0.00010 -0.00042 1.58996 A7 2.12798 -0.00038 -0.00062 -0.00333 -0.00397 2.12401 A8 1.89800 0.00023 0.00041 0.00250 0.00290 1.90091 A9 1.92945 0.00018 0.00008 -0.00122 -0.00114 1.92831 A10 1.89580 0.00033 0.00010 0.00388 0.00397 1.89978 A11 1.93073 0.00012 0.00024 -0.00196 -0.00173 1.92900 A12 1.61060 -0.00049 -0.00002 0.00195 0.00193 1.61254 A13 1.55674 -0.00078 0.00035 0.00015 0.00050 1.55724 A14 1.52547 0.00092 -0.00002 -0.00200 -0.00201 1.52346 D1 -1.92777 -0.00010 -0.00076 -0.00020 -0.00096 -1.92874 D2 1.93100 0.00003 0.00094 -0.00057 0.00037 1.93137 D3 0.00093 0.00000 0.00001 -0.00003 -0.00001 0.00092 D4 1.96417 -0.00002 0.00072 -0.00338 -0.00267 1.96150 D5 -1.96584 0.00001 -0.00069 0.00320 0.00251 -1.96333 D6 -0.00095 0.00000 -0.00001 0.00003 0.00002 -0.00093 D7 1.96449 0.00005 0.00014 -0.00007 0.00007 1.96456 D8 -1.96739 0.00000 -0.00028 0.00067 0.00038 -1.96701 D9 -0.00097 0.00000 -0.00001 0.00003 0.00001 -0.00096 D10 -1.93647 -0.00008 -0.00043 -0.00332 -0.00375 -1.94022 D11 1.93617 0.00018 0.00016 0.00463 0.00478 1.94095 D12 0.00093 0.00000 0.00001 -0.00003 -0.00001 0.00091 Item Value Threshold Converged? Maximum Force 0.005062 0.000450 NO RMS Force 0.001079 0.000300 NO Maximum Displacement 0.009587 0.001800 NO RMS Displacement 0.003248 0.001200 NO Predicted change in Energy=-8.284220D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.391040 -0.022074 0.031916 2 13 0 3.077425 -0.021896 -0.014585 3 17 0 -1.400783 1.809313 -0.012561 4 17 0 -1.403844 -1.851807 -0.009571 5 17 0 4.095278 1.807585 0.033215 6 17 0 4.097311 -1.850163 0.037518 7 35 0 1.330749 -0.022290 1.766684 8 35 0 1.394060 -0.024021 -1.809049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.468777 0.000000 3 Cl 2.091779 4.838149 0.000000 4 Cl 2.091749 4.840494 3.661123 0.000000 5 Cl 4.845070 2.094113 5.496252 6.605553 0.000000 6 Cl 4.846363 2.094145 6.604795 5.501357 3.657751 7 Br 2.444172 2.494754 3.739218 3.739012 3.741120 8 Br 2.564320 2.460453 3.794685 3.795681 3.747706 6 7 8 6 Cl 0.000000 7 Br 3.739653 0.000000 8 Br 3.748623 3.576294 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.744069 0.000700 0.031268 2 13 0 -1.724477 -0.000418 -0.008713 3 17 0 2.753580 -1.831331 0.040732 4 17 0 2.756941 1.828179 -0.067855 5 17 0 -2.742386 -1.827452 0.096722 6 17 0 -2.744116 1.828728 -0.010440 7 35 0 0.025537 0.054017 1.768444 8 35 0 -0.044480 -0.053210 -1.805557 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5194062 0.2993876 0.2930633 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 750.1517715577 Hartrees. Warning! Br atom 7 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= 3977. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.05D-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= 0.999843 -0.017727 0.000127 -0.000058 Ang= -2.03 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) = -2352.40574822 A.U. after 8 cycles NFock= 8 Conv=0.37D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3977. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.001300243 0.000006662 -0.006288963 2 13 0.001776945 -0.000015897 -0.000652656 3 17 -0.000106898 0.000095928 0.000004825 4 17 -0.000094995 -0.000098460 -0.000017605 5 17 0.000170842 0.000073135 0.000034700 6 17 0.000180873 -0.000068286 -0.000000517 7 35 0.001148362 0.000020841 0.003868202 8 35 -0.004375372 -0.000013923 0.003052013 ------------------------------------------------------------------- Cartesian Forces: Max 0.006288963 RMS 0.001933038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004923513 RMS 0.001122406 Search for a local minimum. Step number 32 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 19 20 21 22 23 24 25 26 27 28 30 29 31 32 DE= -6.30D-06 DEPred=-8.28D-06 R= 7.60D-01 TightC=F SS= 1.41D+00 RLast= 2.23D-02 DXNew= 1.7678D+00 6.6937D-02 Trust test= 7.60D-01 RLast= 2.23D-02 DXMaxT set to 1.05D+00 ITU= 1 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 0 0 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03545 0.05771 0.07029 0.12654 0.15244 Eigenvalues --- 0.15347 0.17088 0.17088 0.17160 0.19107 Eigenvalues --- 0.19838 0.20673 0.20743 0.20806 0.21690 Eigenvalues --- 0.22412 6.06526 11.68875 RFO step: Lambda=-1.45257351D-05 EMin= 3.54517267D-02 Quartic linear search produced a step of -0.10459. Iteration 1 RMS(Cart)= 0.00235147 RMS(Int)= 0.00000291 Iteration 2 RMS(Cart)= 0.00000294 RMS(Int)= 0.00000048 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95289 0.00014 -0.00005 0.00038 0.00033 3.95322 R2 3.95283 0.00013 -0.00005 0.00037 0.00032 3.95315 R3 4.61882 0.00350 0.00007 -0.00016 -0.00009 4.61873 R4 4.84586 -0.00492 0.00070 -0.00146 -0.00076 4.84510 R5 3.95730 0.00015 -0.00016 0.00070 0.00054 3.95784 R6 3.95736 0.00015 -0.00016 0.00066 0.00050 3.95786 R7 4.71440 0.00162 0.00188 0.00403 0.00591 4.72032 R8 4.64958 0.00111 -0.00001 -0.00103 -0.00103 4.64855 A1 2.13140 -0.00007 -0.00026 0.00489 0.00464 2.13604 A2 1.93394 -0.00005 0.00027 -0.00190 -0.00163 1.93231 A3 1.89804 -0.00004 -0.00015 -0.00128 -0.00143 1.89662 A4 1.93380 -0.00004 0.00024 -0.00155 -0.00131 1.93249 A5 1.89880 -0.00007 -0.00009 -0.00206 -0.00215 1.89665 A6 1.58996 0.00040 0.00004 0.00056 0.00060 1.59056 A7 2.12401 -0.00024 0.00042 -0.00220 -0.00178 2.12223 A8 1.90091 0.00014 -0.00030 0.00033 0.00003 1.90094 A9 1.92831 0.00020 0.00012 0.00091 0.00103 1.92934 A10 1.89978 0.00020 -0.00042 0.00189 0.00147 1.90125 A11 1.92900 0.00017 0.00018 0.00009 0.00027 1.92927 A12 1.61254 -0.00055 -0.00020 -0.00047 -0.00067 1.61186 A13 1.55724 -0.00085 -0.00005 -0.00071 -0.00076 1.55648 A14 1.52346 0.00101 0.00021 0.00062 0.00083 1.52429 D1 -1.92874 -0.00012 0.00010 0.00140 0.00150 -1.92724 D2 1.93137 0.00008 -0.00004 -0.00232 -0.00235 1.92902 D3 0.00092 0.00000 0.00000 -0.00006 -0.00006 0.00086 D4 1.96150 0.00009 0.00028 -0.00197 -0.00169 1.95981 D5 -1.96333 -0.00010 -0.00026 0.00184 0.00158 -1.96176 D6 -0.00093 0.00000 0.00000 0.00006 0.00006 -0.00087 D7 1.96456 0.00003 -0.00001 0.00092 0.00092 1.96548 D8 -1.96701 -0.00001 -0.00004 -0.00020 -0.00024 -1.96725 D9 -0.00096 0.00000 0.00000 0.00006 0.00006 -0.00090 D10 -1.94022 0.00004 0.00039 -0.00040 -0.00001 -1.94023 D11 1.94095 0.00001 -0.00050 0.00180 0.00131 1.94226 D12 0.00091 0.00000 0.00000 -0.00006 -0.00006 0.00085 Item Value Threshold Converged? Maximum Force 0.004924 0.000450 NO RMS Force 0.001122 0.000300 NO Maximum Displacement 0.005808 0.001800 NO RMS Displacement 0.002351 0.001200 NO Predicted change in Energy=-7.169642D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.392688 -0.021910 0.032320 2 13 0 3.076620 -0.022102 -0.014991 3 17 0 -1.398399 1.811871 -0.013177 4 17 0 -1.401105 -1.854236 -0.010128 5 17 0 4.096025 1.806831 0.033153 6 17 0 4.098526 -1.849576 0.035951 7 35 0 1.327675 -0.021510 1.768437 8 35 0 1.392501 -0.024721 -1.807998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.469630 0.000000 3 Cl 2.091956 4.836244 0.000000 4 Cl 2.091919 4.838054 3.666109 0.000000 5 Cl 4.846941 2.094397 5.494622 6.604826 0.000000 6 Cl 4.848853 2.094410 6.604907 5.499827 3.656409 7 Br 2.444126 2.497884 3.737234 3.737435 3.744036 8 Br 2.563918 2.459906 3.792568 3.792585 3.748795 6 7 8 6 Cl 0.000000 7 Br 3.744456 0.000000 8 Br 3.748709 3.577025 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.745280 -0.000334 0.030742 2 13 0 -1.724125 -0.000124 -0.008819 3 17 0 2.750987 -1.833782 -0.026691 4 17 0 2.753499 1.832258 -0.004274 5 17 0 -2.743320 -1.829353 0.031936 6 17 0 -2.746015 1.826988 0.054062 7 35 0 0.028799 -0.010024 1.770671 8 35 0 -0.044015 0.012083 -1.805544 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5190575 0.2993978 0.2931214 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 750.0790574045 Hartrees. Warning! Br atom 7 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= 3977. 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= 0.999839 -0.017934 -0.000212 -0.000066 Ang= -2.06 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) = -2352.40575888 A.U. after 7 cycles NFock= 7 Conv=0.83D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3977. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.001396629 0.000003721 -0.006196792 2 13 0.001737776 -0.000003297 -0.000446661 3 17 -0.000193647 -0.000042411 -0.000013857 4 17 -0.000196963 0.000032507 -0.000009239 5 17 0.000071947 0.000012218 0.000037091 6 17 0.000063700 -0.000006701 0.000044381 7 35 0.001420845 -0.000003911 0.003615769 8 35 -0.004300288 0.000007874 0.002969308 ------------------------------------------------------------------- Cartesian Forces: Max 0.006196792 RMS 0.001893677 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004820812 RMS 0.001094289 Search for a local minimum. Step number 33 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 19 20 21 22 23 24 25 26 27 28 30 29 31 32 33 DE= -1.07D-05 DEPred=-7.17D-06 R= 1.49D+00 TightC=F SS= 1.41D+00 RLast= 9.71D-03 DXNew= 1.7678D+00 2.9119D-02 Trust test= 1.49D+00 RLast= 9.71D-03 DXMaxT set to 1.05D+00 ITU= 1 1 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 0 0 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03466 0.05738 0.06553 0.09211 0.14906 Eigenvalues --- 0.15344 0.17088 0.17092 0.17149 0.18943 Eigenvalues --- 0.19150 0.20673 0.20743 0.20832 0.21694 Eigenvalues --- 0.22323 3.17118 11.65903 RFO step: Lambda=-2.04736152D-05 EMin= 3.46559589D-02 Quartic linear search produced a step of 1.95474. Iteration 1 RMS(Cart)= 0.00581663 RMS(Int)= 0.00001726 Iteration 2 RMS(Cart)= 0.00001788 RMS(Int)= 0.00000122 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000122 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95322 0.00006 0.00065 -0.00005 0.00061 3.95383 R2 3.95315 0.00007 0.00063 0.00017 0.00079 3.95395 R3 4.61873 0.00350 -0.00017 0.00215 0.00198 4.62071 R4 4.84510 -0.00482 -0.00148 -0.00371 -0.00519 4.83991 R5 3.95784 0.00005 0.00105 0.00060 0.00165 3.95949 R6 3.95786 0.00004 0.00098 0.00038 0.00136 3.95922 R7 4.72032 0.00127 0.01156 -0.00599 0.00557 4.72589 R8 4.64855 0.00111 -0.00202 0.00173 -0.00029 4.64826 A1 2.13604 -0.00036 0.00906 -0.00082 0.00824 2.14428 A2 1.93231 0.00007 -0.00319 -0.00064 -0.00383 1.92848 A3 1.89662 0.00004 -0.00279 0.00171 -0.00108 1.89554 A4 1.93249 0.00006 -0.00256 -0.00037 -0.00293 1.92957 A5 1.89665 0.00004 -0.00421 0.00105 -0.00316 1.89349 A6 1.59056 0.00035 0.00118 -0.00071 0.00047 1.59103 A7 2.12223 -0.00012 -0.00349 -0.00663 -0.01012 2.11211 A8 1.90094 0.00009 0.00006 0.00269 0.00275 1.90368 A9 1.92934 0.00018 0.00202 0.00143 0.00345 1.93280 A10 1.90125 0.00008 0.00287 0.00400 0.00687 1.90812 A11 1.92927 0.00018 0.00052 0.00065 0.00116 1.93043 A12 1.61186 -0.00051 -0.00131 -0.00013 -0.00145 1.61042 A13 1.55648 -0.00080 -0.00149 0.00062 -0.00086 1.55561 A14 1.52429 0.00097 0.00162 0.00022 0.00184 1.52613 D1 -1.92724 -0.00020 0.00293 -0.00150 0.00143 -1.92581 D2 1.92902 0.00020 -0.00460 0.00074 -0.00386 1.92516 D3 0.00086 0.00000 -0.00012 -0.00005 -0.00016 0.00070 D4 1.95981 0.00021 -0.00329 -0.00063 -0.00392 1.95589 D5 -1.96176 -0.00020 0.00308 0.00054 0.00362 -1.95814 D6 -0.00087 0.00000 0.00012 0.00005 0.00016 -0.00071 D7 1.96548 0.00001 0.00179 0.00204 0.00383 1.96931 D8 -1.96725 -0.00001 -0.00047 -0.00134 -0.00181 -1.96906 D9 -0.00090 0.00000 0.00012 0.00005 0.00017 -0.00072 D10 -1.94023 0.00008 -0.00001 -0.00318 -0.00319 -1.94342 D11 1.94226 -0.00010 0.00255 0.00436 0.00691 1.94917 D12 0.00085 0.00000 -0.00012 -0.00005 -0.00016 0.00069 Item Value Threshold Converged? Maximum Force 0.004821 0.000450 NO RMS Force 0.001094 0.000300 NO Maximum Displacement 0.013524 0.001800 NO RMS Displacement 0.005818 0.001200 NO Predicted change in Energy=-1.674624D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.397245 -0.021432 0.031261 2 13 0 3.073395 -0.022682 -0.013623 3 17 0 -1.396073 1.816479 -0.013996 4 17 0 -1.397796 -1.858555 -0.010705 5 17 0 4.102016 1.802118 0.033351 6 17 0 4.105683 -1.845290 0.031723 7 35 0 1.321204 -0.019254 1.770748 8 35 0 1.387973 -0.026735 -1.805192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.470930 0.000000 3 Cl 2.092277 4.833079 0.000000 4 Cl 2.092339 4.833424 3.675036 0.000000 5 Cl 4.854760 2.095272 5.498312 6.606845 0.000000 6 Cl 4.858273 2.095131 6.609082 5.503658 3.647410 7 Br 2.445176 2.500833 3.733473 3.734911 3.750848 8 Br 2.561171 2.459752 3.789028 3.786326 3.753794 6 7 8 6 Cl 0.000000 7 Br 3.756586 0.000000 8 Br 3.750646 3.576571 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.748830 -0.002883 0.028146 2 13 0 -1.721919 0.000563 -0.007172 3 17 0 2.748283 -1.825941 -0.206751 4 17 0 2.748512 1.829641 0.170890 5 17 0 -2.749663 -1.820231 -0.143604 6 17 0 -2.754826 1.808365 0.226343 7 35 0 0.035099 -0.183420 1.762913 8 35 0 -0.041357 0.188248 -1.793473 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5191480 0.2991231 0.2928778 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 749.8491002795 Hartrees. Warning! Br atom 7 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= 3977. 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= 0.998822 -0.048513 -0.000253 -0.000194 Ang= -5.56 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) = -2352.40579052 A.U. after 8 cycles NFock= 8 Conv=0.39D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3977. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.001523032 -0.000046235 -0.005969141 2 13 0.002100441 0.000072665 -0.000233430 3 17 -0.000333598 -0.000297478 -0.000045711 4 17 -0.000341397 0.000311489 0.000010124 5 17 -0.000328344 -0.000054397 0.000038996 6 17 -0.000344167 0.000015964 0.000145186 7 35 0.001831619 -0.000073771 0.003287989 8 35 -0.004107587 0.000071763 0.002765987 ------------------------------------------------------------------- Cartesian Forces: Max 0.005969141 RMS 0.001846065 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004570011 RMS 0.001068838 Search for a local minimum. Step number 34 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 18 19 20 21 22 23 24 25 26 27 28 30 29 31 32 33 34 DE= -3.16D-05 DEPred=-1.67D-05 R= 1.89D+00 TightC=F SS= 1.41D+00 RLast= 2.16D-02 DXNew= 1.7678D+00 6.4922D-02 Trust test= 1.89D+00 RLast= 2.16D-02 DXMaxT set to 1.05D+00 ITU= 1 1 1 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 0 0 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02724 0.05788 0.06354 0.07842 0.14793 Eigenvalues --- 0.15346 0.17088 0.17091 0.17142 0.19063 Eigenvalues --- 0.19372 0.20670 0.20752 0.21064 0.21695 Eigenvalues --- 0.22292 2.39372 11.65470 RFO step: Lambda=-2.14979112D-05 EMin= 2.72364565D-02 Quartic linear search produced a step of 0.08112. Iteration 1 RMS(Cart)= 0.00272649 RMS(Int)= 0.00000337 Iteration 2 RMS(Cart)= 0.00000350 RMS(Int)= 0.00000067 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000067 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95383 -0.00010 0.00005 0.00032 0.00037 3.95420 R2 3.95395 -0.00011 0.00006 0.00023 0.00030 3.95424 R3 4.62071 0.00350 0.00016 0.00318 0.00334 4.62405 R4 4.83991 -0.00457 -0.00042 -0.00299 -0.00341 4.83650 R5 3.95949 -0.00021 0.00013 0.00051 0.00064 3.96013 R6 3.95922 -0.00018 0.00011 0.00067 0.00078 3.96000 R7 4.72589 0.00075 0.00045 -0.00697 -0.00651 4.71937 R8 4.64826 0.00109 -0.00002 0.00293 0.00290 4.65116 A1 2.14428 -0.00084 0.00067 -0.00306 -0.00239 2.14189 A2 1.92848 0.00027 -0.00031 0.00027 -0.00004 1.92844 A3 1.89554 0.00015 -0.00009 0.00222 0.00213 1.89767 A4 1.92957 0.00021 -0.00024 0.00030 0.00006 1.92963 A5 1.89349 0.00023 -0.00026 0.00198 0.00172 1.89521 A6 1.59103 0.00032 0.00004 -0.00087 -0.00083 1.59020 A7 2.11211 0.00051 -0.00082 -0.00361 -0.00444 2.10767 A8 1.90368 -0.00015 0.00022 0.00182 0.00204 1.90572 A9 1.93280 -0.00001 0.00028 0.00046 0.00074 1.93353 A10 1.90812 -0.00034 0.00056 0.00219 0.00275 1.91087 A11 1.93043 0.00010 0.00009 0.00024 0.00033 1.93076 A12 1.61042 -0.00036 -0.00012 0.00004 -0.00008 1.61034 A13 1.55561 -0.00079 -0.00007 0.00080 0.00073 1.55635 A14 1.52613 0.00083 0.00015 0.00002 0.00017 1.52630 D1 -1.92581 -0.00033 0.00012 -0.00210 -0.00198 -1.92779 D2 1.92516 0.00042 -0.00031 0.00182 0.00151 1.92667 D3 0.00070 0.00000 -0.00001 -0.00001 -0.00002 0.00067 D4 1.95589 0.00043 -0.00032 0.00032 0.00001 1.95590 D5 -1.95814 -0.00039 0.00029 -0.00030 -0.00001 -1.95815 D6 -0.00071 0.00000 0.00001 0.00001 0.00002 -0.00068 D7 1.96931 -0.00018 0.00031 0.00086 0.00117 1.97048 D8 -1.96906 0.00010 -0.00015 -0.00068 -0.00083 -1.96988 D9 -0.00072 0.00000 0.00001 0.00001 0.00002 -0.00070 D10 -1.94342 0.00033 -0.00026 -0.00209 -0.00235 -1.94577 D11 1.94917 -0.00049 0.00056 0.00243 0.00299 1.95216 D12 0.00069 0.00001 -0.00001 -0.00001 -0.00002 0.00067 Item Value Threshold Converged? Maximum Force 0.004570 0.000450 NO RMS Force 0.001069 0.000300 NO Maximum Displacement 0.007263 0.001800 NO RMS Displacement 0.002726 0.001200 NO Predicted change in Energy=-1.167729D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.397960 -0.021333 0.029263 2 13 0 3.072804 -0.022773 -0.011600 3 17 0 -1.399332 1.815478 -0.013493 4 17 0 -1.400746 -1.857471 -0.010167 5 17 0 4.105638 1.800081 0.033679 6 17 0 4.109526 -1.843395 0.031286 7 35 0 1.322224 -0.018858 1.769520 8 35 0 1.387002 -0.027082 -1.804921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.471005 0.000000 3 Cl 2.092474 4.835201 0.000000 4 Cl 2.092496 4.835159 3.672952 0.000000 5 Cl 4.857980 2.095613 5.505193 6.610588 0.000000 6 Cl 4.861826 2.095543 6.613386 5.510446 3.643479 7 Br 2.446943 2.497385 3.735076 3.736622 3.750877 8 Br 2.559366 2.461289 3.790501 3.787216 3.756322 6 7 8 6 Cl 0.000000 7 Br 3.757585 0.000000 8 Br 3.752704 3.575037 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.749565 -0.003306 0.027011 2 13 0 -1.721283 0.000505 -0.005848 3 17 0 2.751745 -1.820015 -0.244376 4 17 0 2.751352 1.824421 0.212418 5 17 0 -2.753112 -1.814784 -0.183746 6 17 0 -2.758806 1.801106 0.263744 7 35 0 0.033290 -0.221947 1.757366 8 35 0 -0.039510 0.227491 -1.788560 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5197844 0.2987950 0.2925021 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 749.7039483473 Hartrees. Warning! Br atom 7 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= 3977. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.09D-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= 0.999941 -0.010896 0.000291 -0.000010 Ang= -1.25 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) = -2352.40581146 A.U. after 7 cycles NFock= 7 Conv=0.56D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3977. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.001443637 -0.000039801 -0.005873600 2 13 0.002457129 0.000055171 -0.000456291 3 17 -0.000230661 -0.000321610 -0.000045657 4 17 -0.000246421 0.000323783 0.000008452 5 17 -0.000476349 -0.000049956 0.000029281 6 17 -0.000506804 0.000033523 0.000144391 7 35 0.001597999 -0.000084270 0.003398760 8 35 -0.004038529 0.000083160 0.002794664 ------------------------------------------------------------------- Cartesian Forces: Max 0.005873600 RMS 0.001847364 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004554471 RMS 0.001063970 Search for a local minimum. Step number 35 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 19 20 21 22 23 24 25 26 27 28 30 29 31 32 33 34 35 DE= -2.09D-05 DEPred=-1.17D-05 R= 1.79D+00 TightC=F SS= 1.41D+00 RLast= 1.20D-02 DXNew= 1.7678D+00 3.6022D-02 Trust test= 1.79D+00 RLast= 1.20D-02 DXMaxT set to 1.05D+00 ITU= 1 1 1 1 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 0 0 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02779 0.05453 0.06089 0.07124 0.14667 Eigenvalues --- 0.15348 0.17088 0.17090 0.17129 0.18775 Eigenvalues --- 0.19214 0.20670 0.20745 0.21306 0.21691 Eigenvalues --- 0.22483 0.92171 11.63754 RFO step: Lambda=-5.77716831D-05 EMin= 2.77885870D-02 Quartic linear search produced a step of 0.67454. Iteration 1 RMS(Cart)= 0.00564920 RMS(Int)= 0.00000809 Iteration 2 RMS(Cart)= 0.00000947 RMS(Int)= 0.00000134 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000134 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95420 -0.00017 0.00025 0.00111 0.00136 3.95556 R2 3.95424 -0.00017 0.00020 0.00103 0.00123 3.95547 R3 4.62405 0.00339 0.00225 0.00417 0.00642 4.63047 R4 4.83650 -0.00455 -0.00230 -0.00586 -0.00816 4.82834 R5 3.96013 -0.00028 0.00043 0.00069 0.00112 3.96126 R6 3.96000 -0.00028 0.00052 0.00078 0.00130 3.96130 R7 4.71937 0.00096 -0.00439 0.01549 0.01109 4.73047 R8 4.65116 0.00098 0.00196 0.00014 0.00210 4.65326 A1 2.14189 -0.00069 -0.00161 -0.00011 -0.00173 2.14016 A2 1.92844 0.00021 -0.00003 0.00000 -0.00003 1.92841 A3 1.89767 0.00008 0.00144 0.00025 0.00169 1.89936 A4 1.92963 0.00016 0.00004 0.00036 0.00041 1.93004 A5 1.89521 0.00016 0.00116 -0.00103 0.00013 1.89534 A6 1.59020 0.00040 -0.00056 0.00072 0.00016 1.59036 A7 2.10767 0.00076 -0.00299 -0.00431 -0.00730 2.10037 A8 1.90572 -0.00023 0.00138 -0.00015 0.00122 1.90695 A9 1.93353 -0.00010 0.00050 0.00357 0.00407 1.93761 A10 1.91087 -0.00044 0.00185 0.00202 0.00387 1.91474 A11 1.93076 0.00002 0.00022 0.00239 0.00261 1.93337 A12 1.61034 -0.00032 -0.00005 -0.00317 -0.00322 1.60712 A13 1.55635 -0.00087 0.00050 -0.00141 -0.00092 1.55543 A14 1.52630 0.00079 0.00012 0.00386 0.00398 1.53028 D1 -1.92779 -0.00027 -0.00134 -0.00068 -0.00201 -1.92981 D2 1.92667 0.00037 0.00102 -0.00087 0.00014 1.92681 D3 0.00067 0.00000 -0.00001 -0.00012 -0.00013 0.00054 D4 1.95590 0.00038 0.00000 0.00042 0.00042 1.95632 D5 -1.95815 -0.00034 -0.00001 -0.00038 -0.00038 -1.95853 D6 -0.00068 0.00000 0.00002 0.00012 0.00013 -0.00055 D7 1.97048 -0.00028 0.00079 0.00269 0.00348 1.97396 D8 -1.96988 0.00019 -0.00056 -0.00157 -0.00212 -1.97201 D9 -0.00070 0.00000 0.00002 0.00012 0.00014 -0.00056 D10 -1.94577 0.00041 -0.00158 0.00071 -0.00087 -1.94664 D11 1.95216 -0.00060 0.00202 0.00120 0.00322 1.95538 D12 0.00067 0.00001 -0.00001 -0.00012 -0.00013 0.00054 Item Value Threshold Converged? Maximum Force 0.004554 0.000450 NO RMS Force 0.001064 0.000300 NO Maximum Displacement 0.017426 0.001800 NO RMS Displacement 0.005649 0.001200 NO Predicted change in Energy=-3.610672D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.400967 -0.020948 0.027954 2 13 0 3.074709 -0.023150 -0.012290 3 17 0 -1.404845 1.815313 -0.014915 4 17 0 -1.405070 -1.857106 -0.011502 5 17 0 4.114187 1.796579 0.034148 6 17 0 4.118748 -1.840421 0.028937 7 35 0 1.319600 -0.017306 1.772604 8 35 0 1.382794 -0.028314 -1.801369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.475910 0.000000 3 Cl 2.093194 4.842144 0.000000 4 Cl 2.093145 4.840642 3.672420 0.000000 5 Cl 4.867243 2.096207 5.519283 6.619191 0.000000 6 Cl 4.872197 2.096232 6.623926 5.523991 3.637006 7 Br 2.450340 2.503256 3.738492 3.740551 3.757942 8 Br 2.555050 2.462399 3.789632 3.784216 3.762960 6 7 8 6 Cl 0.000000 7 Br 3.768203 0.000000 8 Br 3.757552 3.574549 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.751832 -0.004983 0.025461 2 13 0 -1.723911 0.001314 -0.008036 3 17 0 2.757088 -1.794148 -0.386618 4 17 0 2.754407 1.802878 0.353700 5 17 0 -2.761862 -1.791892 -0.326082 6 17 0 -2.769315 1.772160 0.398687 7 35 0 0.034366 -0.360609 1.736603 8 35 0 -0.035176 0.367315 -1.762352 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5203403 0.2979419 0.2915456 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 749.1179666974 Hartrees. Warning! Br atom 7 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= 3979. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.14D-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= 0.999230 -0.039222 0.000290 -0.000106 Ang= -4.50 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) = -2352.40586084 A.U. after 8 cycles NFock= 8 Conv=0.44D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3979. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.001348461 -0.000021248 -0.005299000 2 13 0.002382815 0.000018738 0.000040805 3 17 -0.000085329 -0.000505504 -0.000039388 4 17 -0.000128700 0.000473412 0.000016185 5 17 -0.000806213 -0.000124516 -0.000017722 6 17 -0.000876977 0.000161078 0.000133298 7 35 0.001816899 -0.000123669 0.002588671 8 35 -0.003650956 0.000121708 0.002577150 ------------------------------------------------------------------- Cartesian Forces: Max 0.005299000 RMS 0.001677865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004241196 RMS 0.000995444 Search for a local minimum. Step number 36 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 19 20 21 22 23 24 25 26 27 28 30 29 31 32 33 34 35 36 DE= -4.94D-05 DEPred=-3.61D-05 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 2.00D-02 DXNew= 1.7678D+00 6.0002D-02 Trust test= 1.37D+00 RLast= 2.00D-02 DXMaxT set to 1.05D+00 ITU= 1 1 1 1 1 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 0 0 1 0 0 0 0 1 Use linear search instead of GDIIS. Eigenvalues --- 0.02092 0.05566 0.05999 0.07514 0.14684 Eigenvalues --- 0.15352 0.17087 0.17088 0.17144 0.18804 Eigenvalues --- 0.19210 0.20658 0.20676 0.21187 0.21689 Eigenvalues --- 0.22186 0.48228 11.63473 RFO step: Lambda=-1.32047344D-04 EMin= 2.09197665D-02 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.01453165 RMS(Int)= 0.00010854 Iteration 2 RMS(Cart)= 0.00011503 RMS(Int)= 0.00002041 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95556 -0.00040 0.00272 -0.00278 -0.00005 3.95551 R2 3.95547 -0.00035 0.00245 -0.00242 0.00003 3.95550 R3 4.63047 0.00293 0.01284 0.01727 0.03010 4.66057 R4 4.82834 -0.00424 -0.01631 -0.02635 -0.04267 4.78567 R5 3.96126 -0.00051 0.00225 -0.00143 0.00082 3.96208 R6 3.96130 -0.00057 0.00261 -0.00209 0.00052 3.96182 R7 4.73047 0.00022 0.02219 -0.03397 -0.01177 4.71870 R8 4.65326 0.00079 0.00419 0.01277 0.01697 4.67023 A1 2.14016 -0.00062 -0.00345 0.00329 -0.00024 2.13992 A2 1.92841 0.00018 -0.00007 -0.00658 -0.00666 1.92174 A3 1.89936 0.00003 0.00338 0.00599 0.00936 1.90872 A4 1.93004 0.00012 0.00081 -0.00563 -0.00483 1.92521 A5 1.89534 0.00015 0.00027 0.00287 0.00313 1.89846 A6 1.59036 0.00044 0.00032 -0.00023 0.00006 1.59042 A7 2.10037 0.00125 -0.01460 -0.01036 -0.02498 2.07539 A8 1.90695 -0.00036 0.00245 0.00570 0.00814 1.91509 A9 1.93761 -0.00036 0.00814 -0.00088 0.00725 1.94485 A10 1.91474 -0.00065 0.00775 0.01074 0.01847 1.93321 A11 1.93337 -0.00018 0.00522 -0.00349 0.00172 1.93509 A12 1.60712 -0.00009 -0.00644 0.00235 -0.00406 1.60306 A13 1.55543 -0.00087 -0.00184 -0.00075 -0.00259 1.55284 A14 1.53028 0.00052 0.00795 -0.00137 0.00659 1.53686 D1 -1.92981 -0.00024 -0.00403 -0.00552 -0.00951 -1.93932 D2 1.92681 0.00037 0.00029 0.00190 0.00215 1.92896 D3 0.00054 0.00001 -0.00026 -0.00021 -0.00047 0.00007 D4 1.95632 0.00036 0.00085 -0.00594 -0.00512 1.95120 D5 -1.95853 -0.00032 -0.00077 0.00585 0.00512 -1.95342 D6 -0.00055 -0.00001 0.00027 0.00021 0.00048 -0.00007 D7 1.97396 -0.00049 0.00696 0.00127 0.00823 1.98219 D8 -1.97201 0.00035 -0.00425 0.00098 -0.00327 -1.97528 D9 -0.00056 -0.00001 0.00028 0.00022 0.00049 -0.00007 D10 -1.94664 0.00050 -0.00174 -0.00725 -0.00899 -1.95563 D11 1.95538 -0.00077 0.00644 0.01179 0.01823 1.97361 D12 0.00054 0.00001 -0.00026 -0.00020 -0.00047 0.00007 Item Value Threshold Converged? Maximum Force 0.004241 0.000450 NO RMS Force 0.000995 0.000300 NO Maximum Displacement 0.039339 0.001800 NO RMS Displacement 0.014515 0.001200 NO Predicted change in Energy=-9.496475D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.406912 -0.019449 0.014138 2 13 0 3.071040 -0.024735 -0.002542 3 17 0 -1.413555 1.815523 -0.015715 4 17 0 -1.409576 -1.856648 -0.012255 5 17 0 4.132605 1.782884 0.036240 6 17 0 4.139565 -1.828360 0.020311 7 35 0 1.318623 -0.011345 1.776222 8 35 0 1.367367 -0.033221 -1.792833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.477995 0.000000 3 Cl 2.093166 4.847505 0.000000 4 Cl 2.093163 4.840653 3.672174 0.000000 5 Cl 4.884271 2.096642 5.546499 6.630559 0.000000 6 Cl 4.893123 2.096505 6.642012 5.549309 3.611286 7 Br 2.466267 2.497028 3.743431 3.747915 3.763680 8 Br 2.532469 2.471380 3.782794 3.769185 3.780250 6 7 8 6 Cl 0.000000 7 Br 3.787148 0.000000 8 Br 3.767639 3.569456 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.756140 -0.006936 0.014908 2 13 0 -1.721786 0.002169 -0.005020 3 17 0 2.766131 -1.625621 -0.845977 4 17 0 2.755532 1.641221 0.831074 5 17 0 -2.780150 -1.625361 -0.796802 6 17 0 -2.793592 1.596088 0.835212 7 35 0 0.027987 -0.818999 1.575842 8 35 0 -0.015452 0.827411 -1.590933 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5228772 0.2967627 0.2900054 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 748.6472792762 Hartrees. Warning! Br atom 7 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= 678 LenP2D= 3976. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.20D-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= 0.990759 -0.135615 0.002074 0.000185 Ang= -15.59 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) = -2352.40599083 A.U. after 9 cycles NFock= 9 Conv=0.72D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 678 LenP2D= 3976. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.001442132 -0.000086755 -0.003390298 2 13 0.003045234 0.000139240 0.000035191 3 17 -0.000065363 -0.000481854 -0.000112696 4 17 -0.000195312 0.000435203 0.000082263 5 17 -0.001487115 0.000293456 -0.000172836 6 17 -0.001625004 -0.000297199 0.000200588 7 35 0.001186958 -0.000281435 0.001561743 8 35 -0.002301531 0.000279344 0.001796046 ------------------------------------------------------------------- Cartesian Forces: Max 0.003390298 RMS 0.001306771 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002910190 RMS 0.000965707 Search for a local minimum. Step number 37 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 20 21 22 23 24 25 26 27 28 30 29 31 32 33 34 35 36 37 DE= -1.30D-04 DEPred=-9.50D-05 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 7.15D-02 DXNew= 1.7678D+00 2.1451D-01 Trust test= 1.37D+00 RLast= 7.15D-02 DXMaxT set to 1.05D+00 ITU= 1 1 1 1 1 1 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 0 0 0 1 0 0 0 0 Eigenvalues --- 0.02382 0.04854 0.05778 0.06819 0.14682 Eigenvalues --- 0.15359 0.17083 0.17089 0.17154 0.18935 Eigenvalues --- 0.19228 0.20629 0.20674 0.21275 0.21676 Eigenvalues --- 0.22923 0.43243 11.62132 En-DIIS/RFO-DIIS IScMMF= 0 using points: 37 36 RFO step: Lambda=-5.02120102D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.10337 -0.10337 Iteration 1 RMS(Cart)= 0.00271851 RMS(Int)= 0.00000531 Iteration 2 RMS(Cart)= 0.00000472 RMS(Int)= 0.00000330 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000330 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95551 -0.00039 -0.00001 -0.00088 -0.00089 3.95462 R2 3.95550 -0.00029 0.00000 -0.00079 -0.00078 3.95472 R3 4.66057 0.00170 0.00311 0.00558 0.00869 4.66926 R4 4.78567 -0.00291 -0.00441 -0.00828 -0.01269 4.77298 R5 3.96208 -0.00050 0.00008 -0.00199 -0.00191 3.96017 R6 3.96182 -0.00057 0.00005 -0.00180 -0.00174 3.96008 R7 4.71870 -0.00008 -0.00122 0.00998 0.00876 4.72746 R8 4.67023 0.00024 0.00175 0.00143 0.00319 4.67342 A1 2.13992 -0.00063 -0.00002 -0.00143 -0.00146 2.13846 A2 1.92174 0.00021 -0.00069 -0.00005 -0.00074 1.92100 A3 1.90872 -0.00011 0.00097 0.00040 0.00137 1.91009 A4 1.92521 0.00005 -0.00050 -0.00032 -0.00082 1.92439 A5 1.89846 0.00026 0.00032 0.00054 0.00086 1.89932 A6 1.59042 0.00055 0.00001 0.00182 0.00182 1.59225 A7 2.07539 0.00283 -0.00258 0.00698 0.00439 2.07978 A8 1.91509 -0.00068 0.00084 -0.00257 -0.00173 1.91336 A9 1.94485 -0.00109 0.00075 -0.00136 -0.00061 1.94424 A10 1.93321 -0.00135 0.00191 -0.00291 -0.00100 1.93221 A11 1.93509 -0.00070 0.00018 -0.00114 -0.00097 1.93412 A12 1.60306 0.00024 -0.00042 -0.00130 -0.00172 1.60134 A13 1.55284 -0.00084 -0.00027 -0.00260 -0.00286 1.54997 A14 1.53686 0.00006 0.00068 0.00208 0.00276 1.53962 D1 -1.93932 -0.00013 -0.00098 -0.00122 -0.00220 -1.94152 D2 1.92896 0.00052 0.00022 0.00119 0.00141 1.93037 D3 0.00007 0.00001 -0.00005 -0.00007 -0.00012 -0.00005 D4 1.95120 0.00042 -0.00053 0.00078 0.00025 1.95145 D5 -1.95342 -0.00031 0.00053 -0.00036 0.00017 -1.95324 D6 -0.00007 -0.00001 0.00005 0.00007 0.00012 0.00005 D7 1.98219 -0.00122 0.00085 -0.00241 -0.00156 1.98063 D8 -1.97528 0.00092 -0.00034 0.00244 0.00210 -1.97318 D9 -0.00007 -0.00001 0.00005 0.00007 0.00012 0.00005 D10 -1.95563 0.00086 -0.00093 0.00357 0.00264 -1.95299 D11 1.97361 -0.00150 0.00188 -0.00402 -0.00214 1.97147 D12 0.00007 0.00001 -0.00005 -0.00007 -0.00012 -0.00005 Item Value Threshold Converged? Maximum Force 0.002910 0.000450 NO RMS Force 0.000966 0.000300 NO Maximum Displacement 0.008329 0.001800 NO RMS Displacement 0.002718 0.001200 NO Predicted change in Energy=-4.248984D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.405448 -0.019260 0.011498 2 13 0 3.073902 -0.024838 -0.002635 3 17 0 -1.413671 1.814330 -0.017048 4 17 0 -1.408868 -1.855593 -0.013463 5 17 0 4.131090 1.784184 0.035689 6 17 0 4.137936 -1.830061 0.018943 7 35 0 1.319451 -0.010773 1.780630 8 35 0 1.364765 -0.033341 -1.790048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.479383 0.000000 3 Cl 2.092697 4.849851 0.000000 4 Cl 2.092749 4.842212 3.669928 0.000000 5 Cl 4.881922 2.095633 5.545094 6.628841 0.000000 6 Cl 4.890950 2.095582 6.641025 5.546958 3.614291 7 Br 2.470865 2.501665 3.746012 3.750448 3.764572 8 Br 2.525751 2.473068 3.778508 3.764292 3.780115 6 7 8 6 Cl 0.000000 7 Br 3.789090 0.000000 8 Br 3.767111 3.571037 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.754371 -0.006234 0.012898 2 13 0 -1.724942 0.003352 -0.007016 3 17 0 2.766152 -1.604238 -0.882679 4 17 0 2.754342 1.620858 0.868601 5 17 0 -2.778762 -1.606123 -0.838118 6 17 0 -2.792463 1.579702 0.868760 7 35 0 0.025457 -0.857433 1.559343 8 35 0 -0.011748 0.863264 -1.569574 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5225869 0.2968571 0.2900284 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 748.7031724844 Hartrees. Warning! Br atom 7 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= 678 LenP2D= 3976. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.20D-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= 0.999933 -0.011604 0.000442 0.000172 Ang= -1.33 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) = -2352.40606728 A.U. after 8 cycles NFock= 8 Conv=0.38D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 678 LenP2D= 3976. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.001539878 -0.000103296 -0.002622318 2 13 0.002210648 0.000119303 0.000541077 3 17 -0.000132837 -0.000290905 -0.000109934 4 17 -0.000268835 0.000255741 0.000088866 5 17 -0.001278998 0.000428968 -0.000220547 6 17 -0.001439502 -0.000402749 0.000163319 7 35 0.001224718 -0.000299877 0.000717992 8 35 -0.001855072 0.000292815 0.001441545 ------------------------------------------------------------------- Cartesian Forces: Max 0.002622318 RMS 0.001051831 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002633101 RMS 0.000849355 Search for a local minimum. Step number 38 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 20 21 22 23 24 25 26 27 28 30 29 31 32 33 34 35 36 37 38 DE= -7.64D-05 DEPred=-4.25D-05 R= 1.80D+00 TightC=F SS= 1.41D+00 RLast= 2.02D-02 DXNew= 1.7678D+00 6.0725D-02 Trust test= 1.80D+00 RLast= 2.02D-02 DXMaxT set to 1.05D+00 ITU= 1 1 1 1 1 1 1 0 -1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 0 0 0 1 0 0 0 Eigenvalues --- 0.01884 0.04846 0.05909 0.07260 0.13708 Eigenvalues --- 0.14833 0.15376 0.17088 0.17134 0.17230 Eigenvalues --- 0.19051 0.19363 0.20680 0.20799 0.21613 Eigenvalues --- 0.21683 0.23751 11.62071 En-DIIS/RFO-DIIS IScMMF= 0 using points: 38 37 36 RFO step: Lambda=-8.90264438D-05. DidBck=F Rises=F RFO-DIIS coefs: 4.02559 -2.89759 -0.12800 Iteration 1 RMS(Cart)= 0.01423844 RMS(Int)= 0.00010818 Iteration 2 RMS(Cart)= 0.00011677 RMS(Int)= 0.00005095 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005095 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95462 -0.00019 -0.00269 0.00073 -0.00196 3.95267 R2 3.95472 -0.00010 -0.00236 0.00088 -0.00148 3.95324 R3 4.66926 0.00118 0.03014 0.01064 0.04077 4.71003 R4 4.77298 -0.00240 -0.04387 -0.02605 -0.06995 4.70303 R5 3.96017 -0.00028 -0.00567 0.00061 -0.00506 3.95511 R6 3.96008 -0.00038 -0.00521 0.00025 -0.00496 3.95512 R7 4.72746 -0.00063 0.02501 -0.03669 -0.01165 4.71581 R8 4.67342 0.00018 0.01183 0.00741 0.01925 4.69267 A1 2.13846 -0.00058 -0.00446 -0.00202 -0.00664 2.13182 A2 1.92100 0.00020 -0.00310 -0.00386 -0.00705 1.91395 A3 1.91009 -0.00011 0.00534 0.00475 0.01008 1.92017 A4 1.92439 0.00004 -0.00309 -0.00460 -0.00777 1.91662 A5 1.89932 0.00029 0.00299 0.00616 0.00915 1.90847 A6 1.59225 0.00044 0.00553 0.00080 0.00626 1.59851 A7 2.07978 0.00263 0.01009 0.01055 0.02061 2.10039 A8 1.91336 -0.00054 -0.00420 0.00207 -0.00219 1.91117 A9 1.94424 -0.00111 -0.00092 -0.00963 -0.01058 1.93366 A10 1.93221 -0.00124 -0.00068 -0.00030 -0.00104 1.93117 A11 1.93412 -0.00071 -0.00270 -0.00831 -0.01105 1.92307 A12 1.60134 0.00028 -0.00572 0.00383 -0.00184 1.59950 A13 1.54997 -0.00065 -0.00900 -0.00155 -0.01050 1.53947 A14 1.53962 -0.00007 0.00919 -0.00307 0.00608 1.54570 D1 -1.94152 -0.00009 -0.00788 -0.00483 -0.01261 -1.95413 D2 1.93037 0.00050 0.00453 0.00619 0.01061 1.94099 D3 -0.00005 0.00001 -0.00042 -0.00004 -0.00046 -0.00051 D4 1.95145 0.00037 0.00011 -0.00302 -0.00294 1.94852 D5 -1.95324 -0.00027 0.00118 0.00366 0.00488 -1.94836 D6 0.00005 -0.00001 0.00043 0.00004 0.00046 0.00051 D7 1.98063 -0.00119 -0.00367 -0.00841 -0.01208 1.96855 D8 -1.97318 0.00088 0.00593 0.00750 0.01343 -1.95975 D9 0.00005 -0.00001 0.00043 0.00004 0.00046 0.00051 D10 -1.95299 0.00069 0.00683 -0.00212 0.00467 -1.94832 D11 1.97147 -0.00136 -0.00413 -0.00035 -0.00445 1.96702 D12 -0.00005 0.00001 -0.00042 -0.00004 -0.00046 -0.00051 Item Value Threshold Converged? Maximum Force 0.002633 0.000450 NO RMS Force 0.000849 0.000300 NO Maximum Displacement 0.037327 0.001800 NO RMS Displacement 0.014266 0.001200 NO Predicted change in Energy=-1.844860D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.393251 -0.018800 -0.008254 2 13 0 3.078044 -0.025018 0.008612 3 17 0 -1.408737 1.809783 -0.019049 4 17 0 -1.401335 -1.851842 -0.014849 5 17 0 4.116210 1.792160 0.031910 6 17 0 4.121760 -1.839158 0.013711 7 35 0 1.331518 -0.009597 1.791008 8 35 0 1.354949 -0.032881 -1.779523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.471341 0.000000 3 Cl 2.091661 4.847521 0.000000 4 Cl 2.091965 4.837631 3.661635 0.000000 5 Cl 4.859674 2.092956 5.525211 6.612431 0.000000 6 Cl 4.868215 2.092959 6.625877 5.523184 3.631368 7 Br 2.492440 2.495501 3.754391 3.758121 3.754366 8 Br 2.488734 2.483253 3.759340 3.744302 3.773146 6 7 8 6 Cl 0.000000 7 Br 3.780414 0.000000 8 Br 3.759464 3.570684 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.742093 0.000418 0.000620 2 13 0 -1.729240 0.002903 -0.006721 3 17 0 2.761425 -1.638915 -0.804733 4 17 0 2.746389 1.648885 0.807010 5 17 0 -2.763769 -1.638609 -0.791358 6 17 0 -2.776732 1.631798 0.786966 7 35 0 0.004664 -0.795872 1.600469 8 35 0 0.006439 0.793105 -1.597175 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5220416 0.2982895 0.2915797 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 749.7658138378 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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= 3981. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.09D-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= 0.999778 0.020883 0.002666 0.001277 Ang= 2.42 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) = -2352.40626284 A.U. after 10 cycles NFock= 10 Conv=0.43D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3981. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000855299 -0.000190273 0.000670176 2 13 0.000557035 0.000129002 0.001103735 3 17 -0.000312611 0.000326450 -0.000129188 4 17 -0.000436442 -0.000283994 0.000081062 5 17 -0.000409826 0.000699233 -0.000342485 6 17 -0.000588350 -0.000660361 0.000071369 7 35 0.000206731 -0.000314953 -0.000779643 8 35 0.000128165 0.000294895 -0.000675025 ------------------------------------------------------------------- Cartesian Forces: Max 0.001103735 RMS 0.000505431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001473107 RMS 0.000473312 Search for a local minimum. Step number 39 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 21 22 23 24 25 26 27 28 30 29 31 32 33 34 35 36 37 38 39 DE= -1.96D-04 DEPred=-1.84D-04 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 9.48D-02 DXNew= 1.7678D+00 2.8436D-01 Trust test= 1.06D+00 RLast= 9.48D-02 DXMaxT set to 1.05D+00 ITU= 1 1 1 1 1 1 1 1 0 -1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 0 0 0 1 0 0 Eigenvalues --- 0.02160 0.04668 0.05661 0.06868 0.10749 Eigenvalues --- 0.14878 0.15376 0.17088 0.17116 0.17225 Eigenvalues --- 0.18895 0.19246 0.20691 0.20756 0.21544 Eigenvalues --- 0.21684 0.24189 11.60503 En-DIIS/RFO-DIIS IScMMF= 0 using points: 39 38 37 36 RFO step: Lambda=-2.18957208D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.47458 -1.54519 0.47780 0.59281 Iteration 1 RMS(Cart)= 0.01060481 RMS(Int)= 0.00007414 Iteration 2 RMS(Cart)= 0.00005915 RMS(Int)= 0.00004483 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004483 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95267 0.00044 0.00005 0.00217 0.00222 3.95489 R2 3.95324 0.00046 0.00012 0.00195 0.00207 3.95531 R3 4.71003 -0.00039 -0.00780 0.00604 -0.00175 4.70828 R4 4.70303 0.00038 0.00569 0.00269 0.00840 4.71143 R5 3.95511 0.00040 -0.00084 0.00176 0.00092 3.95603 R6 3.95512 0.00028 -0.00079 0.00131 0.00052 3.95564 R7 4.71581 -0.00072 -0.00793 -0.00166 -0.00961 4.70620 R8 4.69267 0.00027 -0.00434 0.00621 0.00186 4.69453 A1 2.13182 -0.00034 -0.00144 -0.00436 -0.00566 2.12617 A2 1.91395 0.00018 0.00140 0.00192 0.00338 1.91733 A3 1.92017 -0.00016 -0.00223 0.00066 -0.00156 1.91860 A4 1.91662 0.00005 0.00005 0.00149 0.00157 1.91820 A5 1.90847 0.00027 0.00157 0.00228 0.00387 1.91235 A6 1.59851 0.00013 0.00098 -0.00096 0.00008 1.59859 A7 2.10039 0.00147 0.01989 0.00136 0.02130 2.12169 A8 1.91117 0.00005 -0.00401 0.00187 -0.00212 1.90905 A9 1.93366 -0.00092 -0.00866 -0.00203 -0.01068 1.92298 A10 1.93117 -0.00070 -0.01037 -0.00119 -0.01154 1.91963 A11 1.92307 -0.00049 -0.00523 -0.00035 -0.00559 1.91748 A12 1.59950 0.00022 0.00337 -0.00005 0.00324 1.60275 A13 1.53947 0.00001 -0.00038 0.00097 0.00057 1.54005 A14 1.54570 -0.00036 -0.00397 0.00004 -0.00390 1.54180 D1 -1.95413 0.00009 0.00201 -0.00062 0.00129 -1.95283 D2 1.94099 0.00036 0.00225 0.00237 0.00471 1.94569 D3 -0.00051 0.00000 0.00019 0.00004 0.00023 -0.00028 D4 1.94852 0.00022 0.00137 0.00175 0.00317 1.95168 D5 -1.94836 -0.00015 -0.00090 -0.00165 -0.00262 -1.95098 D6 0.00051 0.00000 -0.00020 -0.00005 -0.00023 0.00028 D7 1.96855 -0.00090 -0.00894 -0.00191 -0.01082 1.95774 D8 -1.95975 0.00057 0.00606 0.00058 0.00659 -1.95316 D9 0.00051 0.00000 -0.00020 -0.00004 -0.00023 0.00028 D10 -1.94832 0.00003 0.00472 -0.00159 0.00311 -1.94520 D11 1.96702 -0.00075 -0.01063 -0.00133 -0.01194 1.95509 D12 -0.00051 0.00000 0.00019 0.00004 0.00023 -0.00028 Item Value Threshold Converged? Maximum Force 0.001473 0.000450 NO RMS Force 0.000473 0.000300 NO Maximum Displacement 0.031522 0.001800 NO RMS Displacement 0.010603 0.001200 NO Predicted change in Energy=-2.152786D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.386132 -0.020082 -0.006932 2 13 0 3.082006 -0.023662 0.009993 3 17 0 -1.405861 1.807483 -0.018276 4 17 0 -1.401416 -1.850393 -0.014334 5 17 0 4.102411 1.804169 0.027610 6 17 0 4.105079 -1.849821 0.019262 7 35 0 1.340009 -0.014829 1.789747 8 35 0 1.363061 -0.028218 -1.783505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.468181 0.000000 3 Cl 2.092838 4.847148 0.000000 4 Cl 2.093058 4.841343 3.657880 0.000000 5 Cl 4.845214 2.093443 5.508464 6.606791 0.000000 6 Cl 4.849702 2.093233 6.614208 5.506597 3.654001 7 Br 2.491515 2.490413 3.758932 3.760241 3.747632 8 Br 2.493181 2.484236 3.762016 3.754013 3.760561 6 7 8 6 Cl 0.000000 7 Br 3.761307 0.000000 8 Br 3.753248 3.573352 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.736510 -0.000319 0.002480 2 13 0 -1.731662 0.001109 -0.005386 3 17 0 2.758430 -1.773887 -0.433531 4 17 0 2.749680 1.779207 0.435688 5 17 0 -2.750030 -1.778421 -0.428120 6 17 0 -2.756909 1.773805 0.428251 7 35 0 -0.002481 -0.429532 1.734338 8 35 0 0.000111 0.428897 -1.734370 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5203453 0.2989979 0.2926427 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 749.9774209532 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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= 3981. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.04D-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= 0.994146 0.108044 -0.000099 0.000459 Ang= 12.41 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) = -2352.40630228 A.U. after 9 cycles NFock= 9 Conv=0.56D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3981. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000575474 -0.000125136 0.000112296 2 13 0.000292727 0.000119184 0.000528635 3 17 -0.000005398 0.000068935 -0.000034727 4 17 -0.000070991 -0.000033924 0.000050871 5 17 0.000023916 0.000111712 -0.000214955 6 17 -0.000039819 -0.000142538 -0.000005114 7 35 -0.000367844 -0.000159184 -0.000292231 8 35 -0.000408065 0.000160951 -0.000144776 ------------------------------------------------------------------- Cartesian Forces: Max 0.000575474 RMS 0.000232215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000395139 RMS 0.000159024 Search for a local minimum. Step number 40 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 21 22 23 24 25 26 27 28 30 29 31 32 33 34 35 36 37 38 39 40 DE= -3.94D-05 DEPred=-2.15D-05 R= 1.83D+00 TightC=F SS= 1.41D+00 RLast= 3.69D-02 DXNew= 1.7678D+00 1.1062D-01 Trust test= 1.83D+00 RLast= 3.69D-02 DXMaxT set to 1.05D+00 ITU= 1 1 1 1 1 1 1 1 1 0 -1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.02003 0.04616 0.06045 0.06214 0.07669 Eigenvalues --- 0.14855 0.15368 0.17088 0.17097 0.17196 Eigenvalues --- 0.19097 0.19395 0.20621 0.20707 0.21139 Eigenvalues --- 0.21691 0.23929 11.60742 En-DIIS/RFO-DIIS IScMMF= 0 using points: 40 39 38 37 36 RFO step: Lambda=-1.63196391D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.08659 0.02146 -0.34919 0.22326 0.01789 Iteration 1 RMS(Cart)= 0.00228017 RMS(Int)= 0.00000345 Iteration 2 RMS(Cart)= 0.00000306 RMS(Int)= 0.00000189 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000189 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95489 0.00006 0.00020 0.00024 0.00044 3.95533 R2 3.95531 0.00006 0.00021 0.00021 0.00042 3.95573 R3 4.70828 -0.00040 0.00162 -0.00023 0.00139 4.70967 R4 4.71143 -0.00023 -0.00301 -0.00085 -0.00385 4.70758 R5 3.95603 0.00011 -0.00002 0.00045 0.00043 3.95646 R6 3.95564 0.00011 -0.00008 0.00050 0.00042 3.95606 R7 4.70620 0.00002 -0.00399 0.00078 -0.00321 4.70299 R8 4.69453 0.00034 0.00117 -0.00045 0.00072 4.69525 A1 2.12617 -0.00001 -0.00085 -0.00004 -0.00089 2.12527 A2 1.91733 -0.00001 -0.00017 -0.00005 -0.00022 1.91711 A3 1.91860 -0.00012 0.00046 -0.00045 0.00000 1.91860 A4 1.91820 -0.00005 -0.00042 -0.00016 -0.00058 1.91761 A5 1.91235 0.00010 0.00106 0.00054 0.00160 1.91395 A6 1.59859 0.00014 0.00024 0.00024 0.00049 1.59908 A7 2.12169 0.00013 0.00346 -0.00015 0.00330 2.12499 A8 1.90905 0.00033 -0.00015 0.00171 0.00156 1.91061 A9 1.92298 -0.00030 -0.00205 -0.00118 -0.00323 1.91975 A10 1.91963 -0.00007 -0.00120 -0.00007 -0.00127 1.91836 A11 1.91748 -0.00007 -0.00148 -0.00020 -0.00167 1.91581 A12 1.60275 -0.00008 0.00057 -0.00007 0.00050 1.60324 A13 1.54005 0.00002 -0.00035 -0.00028 -0.00063 1.53942 A14 1.54180 -0.00008 -0.00046 0.00011 -0.00036 1.54145 D1 -1.95283 0.00007 -0.00055 0.00039 -0.00016 -1.95299 D2 1.94569 0.00015 0.00118 0.00064 0.00182 1.94751 D3 -0.00028 0.00000 0.00001 -0.00001 0.00000 -0.00028 D4 1.95168 0.00002 -0.00001 -0.00002 -0.00004 1.95165 D5 -1.95098 -0.00001 0.00017 0.00000 0.00016 -1.95082 D6 0.00028 0.00000 -0.00001 0.00001 0.00000 0.00028 D7 1.95774 -0.00029 -0.00201 -0.00099 -0.00300 1.95474 D8 -1.95316 0.00012 0.00157 0.00026 0.00183 -1.95132 D9 0.00028 0.00000 -0.00001 0.00001 0.00000 0.00028 D10 -1.94520 -0.00027 0.00030 -0.00162 -0.00131 -1.94652 D11 1.95509 -0.00012 -0.00133 -0.00014 -0.00147 1.95362 D12 -0.00028 0.00000 0.00001 -0.00001 0.00000 -0.00028 Item Value Threshold Converged? Maximum Force 0.000395 0.000450 YES RMS Force 0.000159 0.000300 YES Maximum Displacement 0.006239 0.001800 NO RMS Displacement 0.002281 0.001200 NO Predicted change in Energy=-2.592709D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.384277 -0.020500 -0.008113 2 13 0 3.082052 -0.023242 0.012090 3 17 0 -1.404512 1.807056 -0.018211 4 17 0 -1.400932 -1.850307 -0.014525 5 17 0 4.100068 1.806220 0.024982 6 17 0 4.101777 -1.851538 0.019698 7 35 0 1.341010 -0.016274 1.790409 8 35 0 1.363970 -0.026767 -1.782764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.466390 0.000000 3 Cl 2.093070 4.845634 0.000000 4 Cl 2.093280 4.841076 3.657366 0.000000 5 Cl 4.842246 2.093669 5.504750 6.605508 0.000000 6 Cl 4.845427 2.093458 6.611050 5.502815 3.657763 7 Br 2.492252 2.488714 3.759459 3.760280 3.748415 8 Br 2.491144 2.484617 3.760459 3.754550 3.756863 6 7 8 6 Cl 0.000000 7 Br 3.758384 0.000000 8 Br 3.751566 3.573263 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.734828 0.000005 0.001113 2 13 0 -1.731559 0.000473 -0.003435 3 17 0 2.756718 -1.799637 -0.311887 4 17 0 2.749890 1.803966 0.312872 5 17 0 -2.748028 -1.804248 -0.308760 6 17 0 -2.752922 1.801268 0.307241 7 35 0 -0.003261 -0.309021 1.760337 8 35 0 -0.000701 0.308189 -1.759216 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5201364 0.2991990 0.2929298 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 750.0837495122 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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= 3981. 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= 0.999415 0.034193 -0.000032 0.000144 Ang= 3.92 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) = -2352.40631258 A.U. after 7 cycles NFock= 7 Conv=0.54D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3981. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000374462 -0.000109349 0.000202846 2 13 0.000367819 0.000106340 0.000394340 3 17 0.000031644 0.000049550 -0.000018398 4 17 -0.000011322 -0.000008641 0.000038159 5 17 0.000060151 -0.000003385 -0.000140360 6 17 0.000022082 -0.000037151 0.000008567 7 35 -0.000446932 -0.000118449 -0.000219371 8 35 -0.000397905 0.000121086 -0.000265781 ------------------------------------------------------------------- Cartesian Forces: Max 0.000446932 RMS 0.000207333 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000432481 RMS 0.000136624 Search for a local minimum. Step number 41 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 21 22 23 24 25 26 27 28 30 29 31 32 33 34 35 36 37 38 39 40 41 DE= -1.03D-05 DEPred=-2.59D-06 R= 3.97D+00 TightC=F SS= 1.41D+00 RLast= 8.99D-03 DXNew= 1.7678D+00 2.6984D-02 Trust test= 3.97D+00 RLast= 8.99D-03 DXMaxT set to 1.05D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 0 0 1 Eigenvalues --- 0.02153 0.03986 0.05416 0.06418 0.07636 Eigenvalues --- 0.14846 0.15368 0.16952 0.17089 0.17195 Eigenvalues --- 0.17553 0.19234 0.19716 0.20708 0.21103 Eigenvalues --- 0.21691 0.23521 11.55938 En-DIIS/RFO-DIIS IScMMF= 0 using points: 41 40 39 38 37 RFO step: Lambda=-7.46862313D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.46338 -1.57833 -0.01810 0.42983 -0.29679 Iteration 1 RMS(Cart)= 0.00192388 RMS(Int)= 0.00000334 Iteration 2 RMS(Cart)= 0.00000239 RMS(Int)= 0.00000216 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000216 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95533 0.00003 0.00038 -0.00004 0.00034 3.95567 R2 3.95573 0.00001 0.00034 -0.00020 0.00014 3.95586 R3 4.70967 -0.00040 -0.00061 0.00093 0.00032 4.70999 R4 4.70758 -0.00011 -0.00106 0.00028 -0.00078 4.70680 R5 3.95646 0.00003 0.00063 -0.00043 0.00020 3.95666 R6 3.95606 0.00004 0.00070 -0.00030 0.00041 3.95647 R7 4.70299 0.00015 0.00056 -0.00044 0.00011 4.70310 R8 4.69525 0.00043 -0.00077 0.00102 0.00025 4.69550 A1 2.12527 0.00005 -0.00021 0.00080 0.00060 2.12587 A2 1.91711 -0.00004 0.00001 -0.00033 -0.00032 1.91679 A3 1.91860 -0.00010 -0.00076 -0.00041 -0.00116 1.91744 A4 1.91761 -0.00006 -0.00024 -0.00042 -0.00066 1.91696 A5 1.91395 0.00006 0.00094 0.00027 0.00120 1.91515 A6 1.59908 0.00011 0.00041 -0.00020 0.00021 1.59928 A7 2.12499 -0.00005 0.00094 -0.00007 0.00087 2.12586 A8 1.91061 0.00028 0.00231 0.00081 0.00312 1.91373 A9 1.91975 -0.00014 -0.00228 -0.00049 -0.00277 1.91698 A10 1.91836 -0.00001 -0.00069 -0.00029 -0.00098 1.91739 A11 1.91581 0.00003 -0.00062 0.00011 -0.00051 1.91530 A12 1.60324 -0.00012 0.00009 -0.00006 0.00003 1.60327 A13 1.53942 0.00006 -0.00044 0.00022 -0.00022 1.53920 A14 1.54145 -0.00005 -0.00006 0.00005 -0.00002 1.54143 D1 -1.95299 0.00007 0.00065 0.00057 0.00122 -1.95178 D2 1.94751 0.00010 0.00113 0.00013 0.00126 1.94877 D3 -0.00028 0.00000 0.00000 0.00000 -0.00001 -0.00029 D4 1.95165 -0.00001 0.00005 -0.00050 -0.00045 1.95119 D5 -1.95082 0.00001 -0.00006 0.00049 0.00042 -1.95040 D6 0.00028 0.00000 0.00000 0.00000 0.00001 0.00029 D7 1.95474 -0.00015 -0.00200 -0.00041 -0.00241 1.95233 D8 -1.95132 0.00002 0.00076 -0.00004 0.00072 -1.95060 D9 0.00028 0.00000 0.00000 0.00000 0.00001 0.00029 D10 -1.94652 -0.00023 -0.00212 -0.00076 -0.00289 -1.94941 D11 1.95362 -0.00006 -0.00082 -0.00032 -0.00114 1.95248 D12 -0.00028 0.00000 0.00000 0.00000 -0.00001 -0.00029 Item Value Threshold Converged? Maximum Force 0.000432 0.000450 YES RMS Force 0.000137 0.000300 YES Maximum Displacement 0.006966 0.001800 NO RMS Displacement 0.001924 0.001200 NO Predicted change in Energy=-6.217637D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.384067 -0.021170 -0.008427 2 13 0 3.082025 -0.022608 0.013875 3 17 0 -1.403110 1.807258 -0.018174 4 17 0 -1.400943 -1.850937 -0.014987 5 17 0 4.099960 1.807048 0.021295 6 17 0 4.100445 -1.851881 0.020509 7 35 0 1.340092 -0.018340 1.791415 8 35 0 1.364754 -0.024722 -1.781941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.466163 0.000000 3 Cl 2.093250 4.844159 0.000000 4 Cl 2.093353 4.841551 3.658197 0.000000 5 Cl 4.842496 2.093774 5.503212 6.606217 0.000000 6 Cl 4.843881 2.093673 6.609079 5.501503 3.658930 7 Br 2.492421 2.488774 3.759333 3.759623 3.752632 8 Br 2.490730 2.484749 3.758736 3.755831 3.753451 6 7 8 6 Cl 0.000000 7 Br 3.757331 0.000000 8 Br 3.751179 3.573447 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.734601 0.000154 -0.000180 2 13 0 -1.731562 0.000051 -0.001039 3 17 0 2.754535 -1.821871 -0.147341 4 17 0 2.750650 1.824668 0.144459 5 17 0 -2.748676 -1.824420 -0.144819 6 17 0 -2.750853 1.823164 0.143089 7 35 0 -0.001538 -0.144568 1.782245 8 35 0 -0.002337 0.143743 -1.779552 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5199714 0.2992454 0.2930265 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 750.0857955291 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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= 3981. 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= 0.998943 0.045971 -0.000282 0.000180 Ang= 5.27 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) = -2352.40631132 A.U. after 7 cycles NFock= 7 Conv=0.38D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3981. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000321570 -0.000053648 0.000190603 2 13 0.000392758 0.000053460 0.000292343 3 17 0.000029849 -0.000010025 -0.000016598 4 17 0.000006368 0.000029105 0.000036391 5 17 0.000039456 -0.000061058 -0.000041719 6 17 0.000018324 0.000042261 0.000052001 7 35 -0.000362525 -0.000054556 -0.000236378 8 35 -0.000445799 0.000054461 -0.000276643 ------------------------------------------------------------------- Cartesian Forces: Max 0.000445799 RMS 0.000190289 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000480548 RMS 0.000120217 Search for a local minimum. Step number 42 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 21 22 23 24 25 26 27 28 30 29 31 32 33 34 35 36 37 38 39 40 41 42 DE= 1.26D-06 DEPred=-6.22D-07 R=-2.03D+00 Trust test=-2.03D+00 RLast= 6.61D-03 DXMaxT set to 5.26D-01 ITU= -1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 Eigenvalues --- 0.01990 0.04037 0.04711 0.06388 0.07475 Eigenvalues --- 0.09963 0.14913 0.15370 0.17089 0.17112 Eigenvalues --- 0.17213 0.19237 0.19653 0.20708 0.21689 Eigenvalues --- 0.22069 0.24572 11.35662 En-DIIS/RFO-DIIS IScMMF= 0 using points: 42 41 40 39 38 RFO step: Lambda=-3.45310177D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.52738 -0.61806 0.06358 0.02389 0.00321 Iteration 1 RMS(Cart)= 0.00115930 RMS(Int)= 0.00000089 Iteration 2 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95567 -0.00002 0.00009 -0.00016 -0.00007 3.95560 R2 3.95586 -0.00003 -0.00002 -0.00017 -0.00018 3.95568 R3 4.70999 -0.00037 -0.00004 0.00048 0.00044 4.71043 R4 4.70680 -0.00010 -0.00007 0.00011 0.00004 4.70684 R5 3.95666 -0.00003 0.00006 -0.00021 -0.00016 3.95650 R6 3.95647 -0.00003 0.00018 -0.00022 -0.00005 3.95642 R7 4.70310 0.00009 0.00065 -0.00051 0.00014 4.70324 R8 4.69550 0.00048 -0.00005 0.00061 0.00056 4.69606 A1 2.12587 0.00001 0.00057 -0.00048 0.00009 2.12596 A2 1.91679 -0.00003 -0.00022 0.00015 -0.00006 1.91673 A3 1.91744 -0.00005 -0.00060 0.00001 -0.00060 1.91685 A4 1.91696 -0.00005 -0.00031 0.00000 -0.00031 1.91664 A5 1.91515 0.00004 0.00036 0.00063 0.00098 1.91614 A6 1.59928 0.00009 0.00004 -0.00022 -0.00018 1.59911 A7 2.12586 -0.00010 -0.00048 -0.00035 -0.00083 2.12503 A8 1.91373 0.00012 0.00157 0.00059 0.00216 1.91589 A9 1.91698 0.00002 -0.00084 -0.00010 -0.00094 1.91604 A10 1.91739 -0.00002 -0.00008 -0.00040 -0.00048 1.91691 A11 1.91530 0.00011 0.00007 0.00043 0.00050 1.91580 A12 1.60327 -0.00014 -0.00011 -0.00011 -0.00023 1.60304 A13 1.53920 0.00009 -0.00004 0.00024 0.00020 1.53941 A14 1.54143 -0.00005 0.00011 0.00009 0.00020 1.54163 D1 -1.95178 0.00002 0.00066 0.00006 0.00072 -1.95105 D2 1.94877 0.00007 0.00034 0.00060 0.00093 1.94970 D3 -0.00029 0.00000 -0.00001 0.00001 0.00000 -0.00029 D4 1.95119 0.00000 -0.00031 0.00007 -0.00024 1.95095 D5 -1.95040 0.00001 0.00026 -0.00003 0.00024 -1.95016 D6 0.00029 0.00000 0.00001 -0.00001 0.00000 0.00029 D7 1.95233 -0.00001 -0.00067 -0.00005 -0.00072 1.95161 D8 -1.95060 -0.00005 -0.00001 -0.00036 -0.00036 -1.95096 D9 0.00029 0.00000 0.00001 -0.00001 0.00000 0.00029 D10 -1.94941 -0.00008 -0.00150 -0.00057 -0.00207 -1.95148 D11 1.95248 -0.00006 -0.00013 -0.00039 -0.00052 1.95195 D12 -0.00029 0.00000 -0.00001 0.00001 0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000481 0.000450 NO RMS Force 0.000120 0.000300 YES Maximum Displacement 0.003625 0.001800 NO RMS Displacement 0.001159 0.001200 YES Predicted change in Energy=-3.985732D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.384555 -0.021609 -0.008681 2 13 0 3.082108 -0.022195 0.014594 3 17 0 -1.403012 1.807105 -0.018023 4 17 0 -1.401793 -1.851064 -0.015077 5 17 0 4.101181 1.806742 0.019377 6 17 0 4.100873 -1.851247 0.021444 7 35 0 1.339501 -0.019695 1.791582 8 35 0 1.364853 -0.023390 -1.781650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.466741 0.000000 3 Cl 2.093212 4.843934 0.000000 4 Cl 2.093256 4.842624 3.658170 0.000000 5 Cl 4.844119 2.093691 5.504320 6.607833 0.000000 6 Cl 4.844332 2.093648 6.608922 5.502787 3.657990 7 Br 2.492654 2.488849 3.759421 3.759338 3.755457 8 Br 2.490753 2.485046 3.757948 3.757060 3.752409 6 7 8 6 Cl 0.000000 7 Br 3.756746 0.000000 8 Br 3.752068 3.573324 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.735047 0.000110 -0.000813 2 13 0 -1.731694 0.000035 -0.000028 3 17 0 2.753884 -1.828043 -0.037717 4 17 0 2.751964 1.829432 0.033582 5 17 0 -2.750436 -1.828738 -0.036037 6 17 0 -2.750823 1.828573 0.034390 7 35 0 -0.000651 -0.035560 1.787874 8 35 0 -0.002823 0.034911 -1.784754 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5200560 0.2991738 0.2929473 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 750.0522226848 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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= 3981. 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= 0.999543 0.030239 -0.000112 0.000137 Ang= 3.47 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) = -2352.40630490 A.U. after 6 cycles NFock= 6 Conv=0.88D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3981. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000376310 -0.000020049 0.000189501 2 13 0.000361850 0.000022683 0.000244230 3 17 0.000005928 0.000001637 -0.000003471 4 17 -0.000002152 0.000006360 0.000013112 5 17 0.000023591 -0.000024464 0.000018617 6 17 0.000015931 0.000016203 0.000043856 7 35 -0.000323758 -0.000014041 -0.000252002 8 35 -0.000457699 0.000011672 -0.000253843 ------------------------------------------------------------------- Cartesian Forces: Max 0.000457699 RMS 0.000184370 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000465539 RMS 0.000113262 Search for a local minimum. Step number 43 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 21 22 23 24 25 26 27 28 30 29 31 32 33 34 35 36 37 38 39 40 41 42 43 DE= 6.41D-06 DEPred=-3.99D-07 R=-1.61D+01 Trust test=-1.61D+01 RLast= 3.96D-03 DXMaxT set to 2.63D-01 ITU= -1 -1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.02008 0.04183 0.04776 0.06065 0.06607 Eigenvalues --- 0.07800 0.14812 0.15370 0.17089 0.17104 Eigenvalues --- 0.17217 0.19279 0.19739 0.20709 0.21687 Eigenvalues --- 0.21744 0.24989 10.99081 En-DIIS/RFO-DIIS IScMMF= 0 using points: 43 42 41 40 39 RFO step: Lambda=-1.91473070D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.61746 -0.90963 0.30915 -0.02392 0.00693 Iteration 1 RMS(Cart)= 0.00061583 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95560 0.00000 -0.00015 0.00019 0.00003 3.95563 R2 3.95568 0.00000 -0.00016 0.00015 -0.00001 3.95567 R3 4.71043 -0.00037 0.00021 -0.00023 -0.00001 4.71042 R4 4.70684 -0.00012 0.00013 -0.00011 0.00002 4.70687 R5 3.95650 -0.00001 -0.00015 0.00013 -0.00002 3.95648 R6 3.95642 -0.00001 -0.00014 0.00017 0.00002 3.95645 R7 4.70324 0.00005 0.00007 0.00022 0.00029 4.70353 R8 4.69606 0.00047 0.00027 -0.00017 0.00010 4.69616 A1 2.12596 0.00000 -0.00010 -0.00009 -0.00018 2.12578 A2 1.91673 -0.00003 0.00003 0.00001 0.00004 1.91677 A3 1.91685 -0.00003 -0.00002 -0.00007 -0.00009 1.91675 A4 1.91664 -0.00003 -0.00002 0.00002 0.00000 1.91665 A5 1.91614 0.00000 0.00026 0.00012 0.00037 1.91651 A6 1.59911 0.00010 -0.00016 0.00005 -0.00011 1.59899 A7 2.12503 -0.00005 -0.00086 -0.00006 -0.00091 2.12412 A8 1.91589 0.00002 0.00047 0.00002 0.00049 1.91638 A9 1.91604 0.00008 0.00025 0.00013 0.00038 1.91642 A10 1.91691 -0.00003 0.00005 -0.00031 -0.00026 1.91665 A11 1.91580 0.00009 0.00047 0.00025 0.00072 1.91652 A12 1.60304 -0.00012 -0.00016 -0.00003 -0.00020 1.60285 A13 1.53941 0.00008 0.00017 -0.00004 0.00014 1.53955 A14 1.54163 -0.00006 0.00015 0.00002 0.00017 1.54180 D1 -1.95105 -0.00001 0.00008 0.00006 0.00014 -1.95091 D2 1.94970 0.00004 0.00021 0.00015 0.00036 1.95006 D3 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00028 D4 1.95095 0.00001 -0.00004 0.00002 -0.00002 1.95093 D5 -1.95016 -0.00001 0.00004 -0.00007 -0.00003 -1.95019 D6 0.00029 0.00000 0.00000 0.00000 0.00000 0.00028 D7 1.95161 0.00004 0.00028 0.00013 0.00041 1.95202 D8 -1.95096 -0.00005 -0.00045 -0.00020 -0.00065 -1.95162 D9 0.00029 0.00000 0.00000 0.00000 0.00000 0.00028 D10 -1.95148 0.00002 -0.00048 -0.00003 -0.00051 -1.95199 D11 1.95195 -0.00006 0.00007 -0.00029 -0.00022 1.95173 D12 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00028 Item Value Threshold Converged? Maximum Force 0.000466 0.000450 NO RMS Force 0.000113 0.000300 YES Maximum Displacement 0.001870 0.001800 NO RMS Displacement 0.000616 0.001200 YES Predicted change in Energy=-1.098275D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.384876 -0.021751 -0.008768 2 13 0 3.082135 -0.022056 0.014292 3 17 0 -1.403354 1.806972 -0.017878 4 17 0 -1.402439 -1.851019 -0.014983 5 17 0 4.102170 1.806330 0.019244 6 17 0 4.101603 -1.850728 0.022060 7 35 0 1.339352 -0.020062 1.791321 8 35 0 1.364566 -0.023038 -1.781722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.467088 0.000000 3 Cl 2.093229 4.844171 0.000000 4 Cl 2.093250 4.843281 3.657992 0.000000 5 Cl 4.845230 2.093680 5.505649 6.608941 0.000000 6 Cl 4.845060 2.093661 6.609457 5.504167 3.657060 7 Br 2.492646 2.489002 3.759480 3.759329 3.756213 8 Br 2.490766 2.485098 3.757853 3.757553 3.752938 6 7 8 6 Cl 0.000000 7 Br 3.756549 0.000000 8 Br 3.753059 3.573134 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.735328 0.000081 -0.000805 2 13 0 -1.731760 0.000051 -0.000369 3 17 0 2.754020 -1.828534 -0.007230 4 17 0 2.752733 1.829443 0.003582 5 17 0 -2.751630 -1.828426 -0.006035 6 17 0 -2.751434 1.828618 0.004705 7 35 0 -0.000609 -0.005649 1.787986 8 35 0 -0.002508 0.005065 -1.785131 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5201606 0.2991007 0.2928625 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 750.0163659756 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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= 3981. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.03D-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= 0.999966 0.008287 0.000020 0.000046 Ang= 0.95 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) = -2352.40630453 A.U. after 6 cycles NFock= 6 Conv=0.49D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3981. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000373174 -0.000008699 0.000207063 2 13 0.000373126 0.000011138 0.000272481 3 17 0.000009390 0.000000813 -0.000001992 4 17 0.000005811 0.000002998 0.000000856 5 17 -0.000002563 -0.000006133 0.000017494 6 17 -0.000006539 0.000002599 0.000020989 7 35 -0.000313979 -0.000003325 -0.000262161 8 35 -0.000438420 0.000000610 -0.000254731 ------------------------------------------------------------------- Cartesian Forces: Max 0.000438420 RMS 0.000184978 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000444899 RMS 0.000108202 Search for a local minimum. Step number 44 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 21 22 23 24 25 26 27 28 30 29 31 32 33 34 35 36 37 38 39 40 41 42 43 44 DE= 3.67D-07 DEPred=-1.10D-07 R=-3.34D+00 Trust test=-3.34D+00 RLast= 1.80D-03 DXMaxT set to 1.31D-01 ITU= -1 -1 -1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.02070 0.04291 0.04537 0.06022 0.06645 Eigenvalues --- 0.07914 0.14820 0.15368 0.17044 0.17089 Eigenvalues --- 0.17229 0.17460 0.19330 0.19733 0.20712 Eigenvalues --- 0.21689 0.23267 9.37363 En-DIIS/RFO-DIIS IScMMF= 0 using points: 44 43 42 41 40 RFO step: Lambda=-1.56893950D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.49555 -0.40395 -0.15717 0.10249 -0.03692 Iteration 1 RMS(Cart)= 0.00034275 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95563 0.00000 0.00000 0.00000 0.00000 3.95563 R2 3.95567 -0.00001 -0.00002 -0.00003 -0.00004 3.95562 R3 4.71042 -0.00038 0.00006 -0.00012 -0.00006 4.71036 R4 4.70687 -0.00012 -0.00007 0.00004 -0.00003 4.70683 R5 3.95648 -0.00001 -0.00002 -0.00002 -0.00004 3.95644 R6 3.95645 -0.00001 0.00000 0.00000 0.00000 3.95645 R7 4.70353 0.00003 0.00003 0.00001 0.00004 4.70358 R8 4.69616 0.00044 0.00011 0.00000 0.00011 4.69627 A1 2.12578 0.00001 -0.00016 0.00026 0.00010 2.12588 A2 1.91677 -0.00003 0.00003 -0.00009 -0.00006 1.91671 A3 1.91675 -0.00003 -0.00002 -0.00018 -0.00021 1.91655 A4 1.91665 -0.00002 -0.00001 -0.00008 -0.00008 1.91656 A5 1.91651 -0.00002 0.00025 -0.00003 0.00022 1.91673 A6 1.59899 0.00011 -0.00007 0.00006 -0.00001 1.59898 A7 2.12412 0.00000 -0.00046 0.00014 -0.00033 2.12379 A8 1.91638 0.00000 0.00029 -0.00005 0.00025 1.91663 A9 1.91642 0.00005 0.00016 0.00003 0.00019 1.91661 A10 1.91665 -0.00001 -0.00016 -0.00028 -0.00044 1.91621 A11 1.91652 0.00004 0.00037 0.00009 0.00047 1.91699 A12 1.60285 -0.00010 -0.00010 0.00004 -0.00006 1.60278 A13 1.53955 0.00006 0.00008 -0.00003 0.00005 1.53959 A14 1.54180 -0.00007 0.00009 -0.00006 0.00003 1.54183 D1 -1.95091 -0.00001 0.00005 0.00019 0.00024 -1.95067 D2 1.95006 0.00002 0.00025 -0.00002 0.00023 1.95029 D3 -0.00028 0.00000 0.00000 0.00001 0.00001 -0.00027 D4 1.95093 0.00001 0.00000 -0.00011 -0.00011 1.95082 D5 -1.95019 -0.00002 -0.00001 0.00006 0.00004 -1.95014 D6 0.00028 0.00000 0.00000 -0.00001 -0.00001 0.00027 D7 1.95202 0.00001 0.00019 0.00003 0.00022 1.95224 D8 -1.95162 -0.00001 -0.00034 -0.00007 -0.00041 -1.95203 D9 0.00028 0.00000 0.00000 -0.00001 -0.00001 0.00028 D10 -1.95199 0.00004 -0.00030 0.00003 -0.00027 -1.95226 D11 1.95173 -0.00005 -0.00014 -0.00027 -0.00040 1.95133 D12 -0.00028 0.00000 0.00000 0.00001 0.00001 -0.00028 Item Value Threshold Converged? Maximum Force 0.000445 0.000450 YES RMS Force 0.000108 0.000300 YES Maximum Displacement 0.001099 0.001800 YES RMS Displacement 0.000343 0.001200 YES Predicted change in Energy=-6.993019D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.0932 -DE/DX = 0.0 ! ! R2 R(1,4) 2.0933 -DE/DX = 0.0 ! ! R3 R(1,7) 2.4926 -DE/DX = -0.0004 ! ! R4 R(1,8) 2.4908 -DE/DX = -0.0001 ! ! R5 R(2,5) 2.0937 -DE/DX = 0.0 ! ! R6 R(2,6) 2.0937 -DE/DX = 0.0 ! ! R7 R(2,7) 2.489 -DE/DX = 0.0 ! ! R8 R(2,8) 2.4851 -DE/DX = 0.0004 ! ! A1 A(3,1,4) 121.798 -DE/DX = 0.0 ! ! A2 A(3,1,7) 109.823 -DE/DX = 0.0 ! ! A3 A(3,1,8) 109.8219 -DE/DX = 0.0 ! ! A4 A(4,1,7) 109.8157 -DE/DX = 0.0 ! ! A5 A(4,1,8) 109.808 -DE/DX = 0.0 ! ! A6 A(7,1,8) 91.6156 -DE/DX = 0.0001 ! ! A7 A(5,2,6) 121.7032 -DE/DX = 0.0 ! ! A8 A(5,2,7) 109.8004 -DE/DX = 0.0 ! ! A9 A(5,2,8) 109.8025 -DE/DX = 0.0 ! ! A10 A(6,2,7) 109.8158 -DE/DX = 0.0 ! ! A11 A(6,2,8) 109.8085 -DE/DX = 0.0 ! ! A12 A(7,2,8) 91.8364 -DE/DX = -0.0001 ! ! A13 A(1,7,2) 88.2094 -DE/DX = 0.0001 ! ! A14 A(1,8,2) 88.3386 -DE/DX = -0.0001 ! ! D1 D(3,1,7,2) -111.7791 -DE/DX = 0.0 ! ! D2 D(4,1,7,2) 111.7305 -DE/DX = 0.0 ! ! D3 D(8,1,7,2) -0.0162 -DE/DX = 0.0 ! ! D4 D(3,1,8,2) 111.7802 -DE/DX = 0.0 ! ! D5 D(4,1,8,2) -111.7374 -DE/DX = 0.0 ! ! D6 D(7,1,8,2) 0.0162 -DE/DX = 0.0 ! ! D7 D(5,2,7,1) 111.8426 -DE/DX = 0.0 ! ! D8 D(6,2,7,1) -111.8193 -DE/DX = 0.0 ! ! D9 D(8,2,7,1) 0.0162 -DE/DX = 0.0 ! ! D10 D(5,2,8,1) -111.8407 -DE/DX = 0.0 ! ! D11 D(6,2,8,1) 111.8259 -DE/DX = 0.0 ! ! D12 D(7,2,8,1) -0.0162 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.384876 -0.021751 -0.008768 2 13 0 3.082135 -0.022056 0.014292 3 17 0 -1.403354 1.806972 -0.017878 4 17 0 -1.402439 -1.851019 -0.014983 5 17 0 4.102170 1.806330 0.019244 6 17 0 4.101603 -1.850728 0.022060 7 35 0 1.339352 -0.020062 1.791321 8 35 0 1.364566 -0.023038 -1.781722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.467088 0.000000 3 Cl 2.093229 4.844171 0.000000 4 Cl 2.093250 4.843281 3.657992 0.000000 5 Cl 4.845230 2.093680 5.505649 6.608941 0.000000 6 Cl 4.845060 2.093661 6.609457 5.504167 3.657060 7 Br 2.492646 2.489002 3.759480 3.759329 3.756213 8 Br 2.490766 2.485098 3.757853 3.757553 3.752938 6 7 8 6 Cl 0.000000 7 Br 3.756549 0.000000 8 Br 3.753059 3.573134 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.735328 0.000081 -0.000805 2 13 0 -1.731760 0.000051 -0.000369 3 17 0 2.754020 -1.828534 -0.007230 4 17 0 2.752733 1.829443 0.003582 5 17 0 -2.751630 -1.828426 -0.006035 6 17 0 -2.751434 1.828618 0.004705 7 35 0 -0.000609 -0.005649 1.787986 8 35 0 -0.002508 0.005065 -1.785131 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5201606 0.2991007 0.2928625 ********************************************************************** 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 -- -101.53763-101.53762-101.53707-101.53706 -56.15939 Alpha occ. eigenvalues -- -56.15873 -9.47140 -9.47139 -9.47084 -9.47082 Alpha occ. eigenvalues -- -7.23106 -7.23103 -7.23049 -7.23047 -7.22635 Alpha occ. eigenvalues -- -7.22632 -7.22615 -7.22613 -7.22579 -7.22576 Alpha occ. eigenvalues -- -7.22559 -7.22557 -4.24845 -4.24785 -2.80255 Alpha occ. eigenvalues -- -2.80195 -2.80172 -2.80113 -2.79955 -2.79895 Alpha occ. eigenvalues -- -0.85443 -0.84202 -0.83169 -0.83112 -0.83025 Alpha occ. eigenvalues -- -0.82359 -0.49395 -0.48451 -0.43058 -0.42575 Alpha occ. eigenvalues -- -0.41812 -0.40559 -0.40316 -0.38051 -0.37063 Alpha occ. eigenvalues -- -0.36915 -0.35836 -0.35662 -0.35470 -0.34943 Alpha occ. eigenvalues -- -0.34690 -0.34240 -0.33788 -0.33499 Alpha virt. eigenvalues -- -0.06873 -0.06242 -0.03019 0.01470 0.01670 Alpha virt. eigenvalues -- 0.02757 0.02920 0.04714 0.08945 0.11972 Alpha virt. eigenvalues -- 0.13534 0.14951 0.16251 0.17930 0.18188 Alpha virt. eigenvalues -- 0.21436 0.32018 0.32836 0.32976 0.33799 Alpha virt. eigenvalues -- 0.34030 0.34118 0.34781 0.41246 0.43198 Alpha virt. eigenvalues -- 0.43428 0.43575 0.45083 0.45511 0.46126 Alpha virt. eigenvalues -- 0.48468 0.50126 0.50685 0.53933 0.55139 Alpha virt. eigenvalues -- 0.55990 0.57299 0.59705 0.60594 0.61070 Alpha virt. eigenvalues -- 0.61897 0.62567 0.62892 0.64004 0.67434 Alpha virt. eigenvalues -- 0.68131 0.68425 0.79571 0.84941 0.84999 Alpha virt. eigenvalues -- 0.85084 0.85223 0.85295 0.85412 0.85560 Alpha virt. eigenvalues -- 0.86536 0.89333 0.90276 0.91713 0.92675 Alpha virt. eigenvalues -- 0.94962 0.95381 0.98987 1.01984 1.20466 Alpha virt. eigenvalues -- 1.21259 1.27167 1.27697 19.05599 19.81305 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.303459 -0.036916 0.412329 0.412316 -0.004217 -0.004218 2 Al -0.036916 11.303486 -0.004220 -0.004221 0.412322 0.412327 3 Cl 0.412329 -0.004220 16.827356 -0.017271 0.000047 -0.000001 4 Cl 0.412316 -0.004221 -0.017271 16.827422 -0.000001 0.000048 5 Cl -0.004217 0.412322 0.000047 -0.000001 16.828811 -0.017343 6 Cl -0.004218 0.412327 -0.000001 0.000048 -0.017343 16.828758 7 Br 0.212921 0.213458 -0.017726 -0.017735 -0.017837 -0.017822 8 Br 0.212927 0.214036 -0.017760 -0.017776 -0.017932 -0.017927 7 8 1 Al 0.212921 0.212927 2 Al 0.213458 0.214036 3 Cl -0.017726 -0.017760 4 Cl -0.017735 -0.017776 5 Cl -0.017837 -0.017932 6 Cl -0.017822 -0.017927 7 Br 6.817015 -0.047331 8 Br -0.047331 6.814740 Mulliken charges: 1 1 Al 0.491398 2 Al 0.489727 3 Cl -0.182754 4 Cl -0.182781 5 Cl -0.183850 6 Cl -0.183821 7 Br -0.124943 8 Br -0.122977 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.491398 2 Al 0.489727 3 Cl -0.182754 4 Cl -0.182781 5 Cl -0.183850 6 Cl -0.183821 7 Br -0.124943 8 Br -0.122977 Electronic spatial extent (au): = 3338.7877 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0409 Y= -0.0005 Z= -0.0101 Tot= 0.0422 Quadrupole moment (field-independent basis, Debye-Ang): XX= -115.7065 YY= -114.1680 ZZ= -104.1867 XY= -0.0021 XZ= 0.0020 YZ= -0.0294 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3527 YY= -2.8143 ZZ= 7.1670 XY= -0.0021 XZ= 0.0020 YZ= -0.0294 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1781 YYY= -0.0241 ZZZ= 0.0113 XYY= 0.0807 XXY= -0.0037 XXZ= 0.0491 XZZ= 0.0031 YZZ= -0.0065 YYZ= 0.0271 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2991.6374 YYYY= -1154.9340 ZZZZ= -708.5572 XXXY= -0.0137 XXXZ= 0.1788 YYYX= -0.0143 YYYZ= -0.5818 ZZZX= 0.0992 ZZZY= -0.7041 XXYY= -710.2369 XXZZ= -580.3760 YYZZ= -317.4590 XXYZ= -0.3786 YYXZ= 0.0492 ZZXY= -0.0013 N-N= 7.500163659756D+02 E-N=-7.084707604538D+03 KE= 2.329846161743D+03 1\1\GINC-CX1-15-36-2\FOpt\RB3LYP\Gen\Al2Br2Cl4\SCAN-USER-1\27-Jan-2014 \0\\# opt b3lyp/gen geom=connectivity pseudo=read gfinput\\Al2Cl4Br2 D 2h Optimisation\\0,1\Al,-0.3848764734,-0.0217507216,-0.0087676624\Al,3 .0821351929,-0.0220564614,0.0142924647\Cl,-1.4033537996,1.8069720946,- 0.0178782522\Cl,-1.4024394481,-1.8510191115,-0.0149825704\Cl,4.1021704 903,1.8063301589,0.0192435325\Cl,4.1016031878,-1.8507282921,0.02205968 93\Br,1.3393515586,-0.020061809,1.7913212389\Br,1.3645657214,-0.023037 888,-1.7817221405\\Version=ES64L-G09RevD.01\State=1-A\HF=-2352.4063045 \RMSD=4.938e-09\RMSF=1.850e-04\Dipole=-0.0160822,0.0001924,-0.0040929\ Quadrupole=-3.2357689,-2.0924135,5.3281824,-0.0014951,-0.0574061,0.005 7474\PG=C01 [X(Al2Br2Cl4)]\\@ A great many people think they are thinking when they are merely rearranging their prejudices. -- William James Job cpu time: 0 days 0 hours 31 minutes 19.9 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 27 13:14:21 2014.