Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/101054/Gau-18821.inp" -scrdir="/home/scan-user-1/run/101054/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 18822. 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 20-Oct-2014 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.8129496.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 Dimer with cis Bromides Optimisation ---------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al -0.87088 -1.66395 -0.00717 Al -3.69766 -2.52985 0.20165 Cl -0.01184 -0.90682 -1.93238 Cl -5.32852 -3.35695 -1.09211 Cl -1.77828 -3.37674 0.02224 Cl -2.87732 -0.91802 0.17672 Br 0.74955 -0.75675 1.49726 Br -5.1231 -3.51498 1.84778 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(1,5) 1.9385 estimate D2E/DX2 ! ! R3 R(1,6) 2.1485 estimate D2E/DX2 ! ! R4 R(1,7) 2.39 estimate D2E/DX2 ! ! R5 R(2,4) 2.24 estimate D2E/DX2 ! ! R6 R(2,5) 2.1056 estimate D2E/DX2 ! ! R7 R(2,6) 1.8088 estimate D2E/DX2 ! ! R8 R(2,8) 2.39 estimate D2E/DX2 ! ! A1 A(3,1,5) 119.4192 estimate D2E/DX2 ! ! A2 A(3,1,6) 108.3217 estimate D2E/DX2 ! ! A3 A(3,1,7) 98.7831 estimate D2E/DX2 ! ! A4 A(5,1,6) 82.4332 estimate D2E/DX2 ! ! A5 A(5,1,7) 130.0304 estimate D2E/DX2 ! ! A6 A(6,1,7) 116.5843 estimate D2E/DX2 ! ! A7 A(4,2,5) 117.7721 estimate D2E/DX2 ! ! A8 A(4,2,6) 130.6386 estimate D2E/DX2 ! ! A9 A(4,2,8) 79.1277 estimate D2E/DX2 ! ! A10 A(5,2,6) 86.7791 estimate D2E/DX2 ! ! A11 A(5,2,8) 115.8857 estimate D2E/DX2 ! ! A12 A(6,2,8) 130.3388 estimate D2E/DX2 ! ! A13 A(1,5,2) 94.164 estimate D2E/DX2 ! ! A14 A(1,6,2) 96.6238 estimate D2E/DX2 ! ! D1 D(3,1,5,2) -106.807 estimate D2E/DX2 ! ! D2 D(6,1,5,2) 0.0 estimate D2E/DX2 ! ! D3 D(7,1,5,2) 118.5547 estimate D2E/DX2 ! ! D4 D(3,1,6,2) 118.5537 estimate D2E/DX2 ! ! D5 D(5,1,6,2) 0.0 estimate D2E/DX2 ! ! D6 D(7,1,6,2) -131.2295 estimate D2E/DX2 ! ! D7 D(4,2,5,1) 135.0404 estimate D2E/DX2 ! ! D8 D(6,2,5,1) 0.0 estimate D2E/DX2 ! ! D9 D(8,2,5,1) -133.8939 estimate D2E/DX2 ! ! D10 D(4,2,6,1) -124.5215 estimate D2E/DX2 ! ! D11 D(5,2,6,1) 0.0 estimate D2E/DX2 ! ! D12 D(8,2,6,1) 121.7274 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 -0.870876 -1.663948 -0.007171 2 13 0 -3.697661 -2.529853 0.201649 3 17 0 -0.011845 -0.906819 -1.932377 4 17 0 -5.328521 -3.356949 -1.092108 5 17 0 -1.778281 -3.376745 0.022243 6 17 0 -2.877315 -0.918025 0.176718 7 35 0 0.749550 -0.756746 1.497257 8 35 0 -5.123102 -3.514980 1.847778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.963799 0.000000 3 Cl 2.240000 4.557800 0.000000 4 Cl 4.890188 2.240000 5.914071 0.000000 5 Cl 1.938536 2.105571 3.611284 3.721072 0.000000 6 Cl 2.148492 1.808750 3.557995 3.683297 2.697600 7 Br 2.390000 4.959858 3.516338 7.099917 3.928103 8 Br 4.994855 2.390000 6.871465 2.951288 3.813072 6 7 8 6 Cl 0.000000 7 Br 3.863158 0.000000 8 Br 3.818399 6.497597 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 -1.548269 0.332560 0.203388 2 13 0 1.389877 0.337103 -0.185695 3 17 0 -2.766473 2.199646 -0.014717 4 17 0 3.129626 1.739091 -0.026629 5 17 0 -0.011846 0.330722 1.385471 6 17 0 -0.025335 0.338910 -1.312082 7 35 0 -3.298201 -1.276120 -0.045584 8 35 0 3.198703 -1.210963 0.023450 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7635592 0.2003464 0.1727686 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 855.8830928521 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 695 LenP2D= 4232. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 4.92D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. 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) = -2352.22511142 A.U. after 13 cycles NFock= 13 Conv=0.36D-08 -V/T= 2.0090 ********************************************************************** 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 -- -101.63685-101.63573-101.52964-101.50518 -56.18232 Alpha occ. eigenvalues -- -56.16040 -9.58584 -9.58091 -9.46140 -9.43784 Alpha occ. eigenvalues -- -7.34334 -7.34056 -7.33889 -7.33865 -7.33610 Alpha occ. eigenvalues -- -7.33429 -7.22146 -7.21658 -7.21603 -7.19801 Alpha occ. eigenvalues -- -7.19308 -7.19202 -4.27572 -4.26146 -2.83016 Alpha occ. eigenvalues -- -2.82860 -2.82638 -2.81613 -2.81375 -2.81155 Alpha occ. eigenvalues -- -1.02855 -0.96558 -0.81915 -0.80329 -0.77435 Alpha occ. eigenvalues -- -0.74179 -0.60281 -0.58757 -0.54873 -0.51803 Alpha occ. eigenvalues -- -0.46648 -0.45158 -0.42646 -0.40477 -0.37462 Alpha occ. eigenvalues -- -0.34562 -0.34416 -0.34392 -0.33037 -0.32896 Alpha occ. eigenvalues -- -0.32169 -0.30923 -0.28993 -0.25699 Alpha virt. eigenvalues -- -0.08962 -0.05883 -0.03812 -0.02731 -0.00755 Alpha virt. eigenvalues -- 0.01424 0.02862 0.03526 0.09831 0.10170 Alpha virt. eigenvalues -- 0.10969 0.12688 0.13709 0.15926 0.16213 Alpha virt. eigenvalues -- 0.20401 0.25055 0.26374 0.29347 0.31006 Alpha virt. eigenvalues -- 0.32593 0.32896 0.33492 0.35776 0.40431 Alpha virt. eigenvalues -- 0.41796 0.42819 0.43948 0.44966 0.47384 Alpha virt. eigenvalues -- 0.48622 0.49206 0.50545 0.52726 0.53317 Alpha virt. eigenvalues -- 0.55209 0.56267 0.57623 0.57932 0.58682 Alpha virt. eigenvalues -- 0.59704 0.61167 0.61650 0.63818 0.64632 Alpha virt. eigenvalues -- 0.66303 0.68243 0.72182 0.76619 0.81624 Alpha virt. eigenvalues -- 0.85938 0.86281 0.87111 0.87996 0.89433 Alpha virt. eigenvalues -- 0.89710 0.92079 0.93476 0.94217 0.97521 Alpha virt. eigenvalues -- 0.98120 1.02410 1.08318 1.14322 1.18365 Alpha virt. eigenvalues -- 1.20411 1.26201 1.35683 19.06627 19.23579 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.523796 -0.125528 0.381807 -0.006787 0.318383 0.175037 2 Al -0.125528 11.612221 -0.008366 0.362149 0.190554 0.355047 3 Cl 0.381807 -0.008366 16.965093 0.000011 -0.015590 -0.016500 4 Cl -0.006787 0.362149 0.000011 17.086694 -0.010405 -0.009494 5 Cl 0.318383 0.190554 -0.015590 -0.010405 16.504007 -0.141304 6 Cl 0.175037 0.355047 -0.016500 -0.009494 -0.141304 16.415794 7 Br 0.426781 -0.009676 -0.041346 -0.000001 -0.010313 -0.012098 8 Br -0.009167 0.428484 -0.000002 -0.150305 -0.014129 -0.012611 7 8 1 Al 0.426781 -0.009167 2 Al -0.009676 0.428484 3 Cl -0.041346 -0.000002 4 Cl -0.000001 -0.150305 5 Cl -0.010313 -0.014129 6 Cl -0.012098 -0.012611 7 Br 6.825624 0.000004 8 Br 0.000004 6.977496 Mulliken charges: 1 1 Al 0.315678 2 Al 0.195115 3 Cl -0.265108 4 Cl -0.271863 5 Cl 0.178796 6 Cl 0.246128 7 Br -0.178975 8 Br -0.219770 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.315678 2 Al 0.195115 3 Cl -0.265108 4 Cl -0.271863 5 Cl 0.178796 6 Cl 0.246128 7 Br -0.178975 8 Br -0.219770 Electronic spatial extent (au): = 2853.3608 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.9642 Y= -0.4798 Z= 0.0378 Tot= 2.0223 Quadrupole moment (field-independent basis, Debye-Ang): XX= -136.7360 YY= -116.7591 ZZ= -98.9193 XY= 1.3106 XZ= -1.3400 YZ= 0.0606 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.2645 YY= 0.7123 ZZ= 18.5522 XY= 1.3106 XZ= -1.3400 YZ= 0.0606 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -19.9944 YYY= -96.5472 ZZZ= -0.9058 XYY= -5.1656 XXY= -39.5697 XXZ= 1.1574 XZZ= -2.4751 YZZ= -25.6615 YYZ= -0.6420 XYZ= -0.3375 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4039.5361 YYYY= -1121.1279 ZZZZ= -385.6705 XXXY= 18.6378 XXXZ= 17.0846 YYYX= 16.9571 YYYZ= 0.3056 ZZZX= 6.5402 ZZZY= 1.0108 XXYY= -888.5788 XXZZ= -693.0626 YYZZ= -248.5792 XXYZ= 1.9487 YYXZ= 7.8276 ZZXY= 4.3011 N-N= 8.558830928521D+02 E-N=-7.294452755020D+03 KE= 2.331279653539D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 695 LenP2D= 4232. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.117626640 0.108432743 -0.025307653 2 13 -0.182830410 -0.199864316 0.006285880 3 17 -0.018828303 -0.015759698 0.020682018 4 17 0.029449312 0.020363808 -0.028988654 5 17 0.012740853 -0.155570026 -0.003459516 6 17 0.038303863 0.244316536 0.004345409 7 35 -0.020622201 -0.014012866 -0.004060010 8 35 0.024160246 0.012093819 0.030502527 ------------------------------------------------------------------- Cartesian Forces: Max 0.244316536 RMS 0.089127894 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.215416272 RMS 0.052207344 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 --- 0.03783 0.08882 0.08882 0.10239 0.13404 Eigenvalues --- 0.13946 0.14768 0.15913 0.16785 0.17088 Eigenvalues --- 0.17088 0.17324 0.18019 0.22236 0.24865 Eigenvalues --- 0.25000 0.41315 0.67482 RFO step: Lambda=-1.62411922D-01 EMin= 3.78282240D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.558 Iteration 1 RMS(Cart)= 0.07552635 RMS(Int)= 0.00260492 Iteration 2 RMS(Cart)= 0.00277012 RMS(Int)= 0.00031193 Iteration 3 RMS(Cart)= 0.00000095 RMS(Int)= 0.00031193 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.23299 -0.03032 0.00000 -0.05073 -0.05073 4.18226 R2 3.66330 0.12492 0.00000 0.11160 0.11142 3.77472 R3 4.06006 0.05326 0.00000 0.07483 0.07475 4.13482 R4 4.51645 -0.02186 0.00000 -0.04851 -0.04851 4.46794 R5 4.23299 -0.01222 0.00000 -0.02044 -0.02044 4.21255 R6 3.97895 0.06014 0.00000 0.08494 0.08502 4.06397 R7 3.41804 0.21542 0.00000 0.14300 0.14318 3.56122 R8 4.51645 0.00161 0.00000 0.00358 0.00358 4.52003 A1 2.08426 -0.01498 0.00000 -0.01958 -0.01960 2.06466 A2 1.89057 -0.01402 0.00000 -0.01234 -0.01205 1.87852 A3 1.72409 0.02549 0.00000 0.03636 0.03621 1.76030 A4 1.43873 0.04343 0.00000 0.04326 0.04327 1.48200 A5 2.26946 -0.02323 0.00000 -0.03136 -0.03133 2.23813 A6 2.03478 -0.02083 0.00000 -0.02121 -0.02087 2.01391 A7 2.05551 -0.02074 0.00000 -0.03507 -0.03566 2.01985 A8 2.28007 -0.03875 0.00000 -0.06318 -0.06328 2.21679 A9 1.38104 0.08351 0.00000 0.13767 0.13847 1.51951 A10 1.51458 0.02252 0.00000 0.03507 0.03476 1.54934 A11 2.02259 -0.02157 0.00000 -0.03507 -0.03548 1.98711 A12 2.27484 -0.03898 0.00000 -0.06238 -0.06239 2.21245 A13 1.64347 -0.02061 0.00000 -0.03504 -0.03509 1.60838 A14 1.68640 -0.04534 0.00000 -0.04329 -0.04294 1.64346 D1 -1.86413 -0.00670 0.00000 -0.00819 -0.00786 -1.87199 D2 0.00000 0.00057 0.00000 0.00077 0.00080 0.00080 D3 2.06917 0.00393 0.00000 0.00097 0.00065 2.06982 D4 2.06915 -0.00363 0.00000 -0.00870 -0.00877 2.06038 D5 0.00000 -0.00067 0.00000 -0.00089 -0.00091 -0.00091 D6 -2.29039 0.00762 0.00000 0.01693 0.01698 -2.27341 D7 2.35690 -0.04155 0.00000 -0.06925 -0.06879 2.28811 D8 0.00000 -0.00068 0.00000 -0.00090 -0.00092 -0.00092 D9 -2.33689 0.03967 0.00000 0.06448 0.06404 -2.27285 D10 -2.17331 0.02765 0.00000 0.04833 0.04757 -2.12574 D11 0.00000 0.00061 0.00000 0.00082 0.00085 0.00085 D12 2.12454 -0.02556 0.00000 -0.04276 -0.04211 2.08244 Item Value Threshold Converged? Maximum Force 0.215416 0.000450 NO RMS Force 0.052207 0.000300 NO Maximum Displacement 0.222505 0.001800 NO RMS Displacement 0.075745 0.001200 NO Predicted change in Energy=-7.367224D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.878734 -1.654429 -0.013485 2 13 0 -3.721294 -2.555551 0.199946 3 17 0 -0.049495 -0.926323 -1.931892 4 17 0 -5.269245 -3.320782 -1.209852 5 17 0 -1.770481 -3.441596 0.015109 6 17 0 -2.907025 -0.856182 0.177306 7 35 0 0.701485 -0.782992 1.514116 8 35 0 -5.043262 -3.486209 1.962741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.989603 0.000000 3 Cl 2.213156 4.547662 0.000000 4 Cl 4.846093 2.229184 5.787967 0.000000 5 Cl 1.997498 2.150561 3.616518 3.708973 0.000000 6 Cl 2.188050 1.884517 3.552339 3.684908 2.828853 7 Br 2.364331 4.942670 3.529800 7.036335 3.927571 8 Br 4.960261 2.391897 6.830732 3.184931 3.808722 6 7 8 6 Cl 0.000000 7 Br 3.848865 0.000000 8 Br 3.829926 6.364807 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 -1.544747 0.343555 0.192305 2 13 0 1.422482 0.365292 -0.172126 3 17 0 -2.736671 2.197331 -0.009916 4 17 0 3.043057 1.889073 -0.026906 5 17 0 0.008546 0.348843 1.448192 6 17 0 -0.023648 0.358792 -1.380460 7 35 0 -3.230274 -1.297625 -0.043452 8 35 0 3.134206 -1.294194 0.020943 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7065008 0.2066632 0.1756754 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 847.2339460527 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4225. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 4.81D-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= 0.999999 -0.000478 -0.000231 -0.001125 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=31230093. 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) = -2352.29959003 A.U. after 12 cycles NFock= 12 Conv=0.31D-08 -V/T= 2.0092 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4225. 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 0.088354064 0.081252633 -0.022278886 2 13 -0.136329653 -0.144299880 0.004147767 3 17 -0.016062371 -0.013741252 0.017451416 4 17 0.027793882 0.017389185 -0.007054394 5 17 0.010073730 -0.106134157 -0.001976794 6 17 0.022486662 0.165225695 0.003770679 7 35 -0.017251612 -0.012064376 -0.002610044 8 35 0.020935297 0.012372152 0.008550256 ------------------------------------------------------------------- Cartesian Forces: Max 0.165225695 RMS 0.063413302 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.146315445 RMS 0.035241159 Search for a local minimum. Step number 2 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.45D-02 DEPred=-7.37D-02 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.22D-01 DXNew= 5.0454D-01 9.6470D-01 Trust test= 1.01D+00 RLast= 3.22D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.601 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.13827413 RMS(Int)= 0.01901405 Iteration 2 RMS(Cart)= 0.01786571 RMS(Int)= 0.00151933 Iteration 3 RMS(Cart)= 0.00024275 RMS(Int)= 0.00150543 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00150543 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.18226 -0.02567 -0.10145 0.00000 -0.10145 4.08081 R2 3.77472 0.08601 0.22285 0.00000 0.22211 3.99683 R3 4.13482 0.03796 0.14951 0.00000 0.14927 4.28409 R4 4.46794 -0.01766 -0.09702 0.00000 -0.09702 4.37092 R5 4.21255 -0.02081 -0.04088 0.00000 -0.04088 4.17167 R6 4.06397 0.04207 0.17004 0.00000 0.17030 4.23427 R7 3.56122 0.14632 0.28636 0.00000 0.28710 3.84832 R8 4.52003 -0.01008 0.00717 0.00000 0.00717 4.52720 A1 2.06466 -0.01208 -0.03920 0.00000 -0.03933 2.02532 A2 1.87852 -0.00858 -0.02410 0.00000 -0.02246 1.85606 A3 1.76030 0.02260 0.07242 0.00000 0.07153 1.83183 A4 1.48200 0.02721 0.08654 0.00000 0.08695 1.56895 A5 2.23813 -0.01865 -0.06266 0.00000 -0.06248 2.17565 A6 2.01391 -0.01354 -0.04174 0.00000 -0.03988 1.97403 A7 2.01985 -0.01234 -0.07132 0.00000 -0.07368 1.94617 A8 2.21679 -0.02299 -0.12656 0.00000 -0.12693 2.08986 A9 1.51951 0.04999 0.27695 0.00000 0.28084 1.80035 A10 1.54934 0.01274 0.06952 0.00000 0.06831 1.61765 A11 1.98711 -0.01251 -0.07096 0.00000 -0.07248 1.91462 A12 2.21245 -0.02333 -0.12478 0.00000 -0.12465 2.08780 A13 1.60838 -0.01232 -0.07018 0.00000 -0.07089 1.53749 A14 1.64346 -0.02763 -0.08588 0.00000 -0.08438 1.55908 D1 -1.87199 -0.00321 -0.01571 0.00000 -0.01380 -1.88580 D2 0.00080 0.00072 0.00160 0.00000 0.00183 0.00263 D3 2.06982 -0.00009 0.00130 0.00000 -0.00058 2.06924 D4 2.06038 -0.00558 -0.01754 0.00000 -0.01787 2.04251 D5 -0.00091 -0.00080 -0.00183 0.00000 -0.00197 -0.00289 D6 -2.27341 0.00951 0.03396 0.00000 0.03424 -2.23917 D7 2.28811 -0.02480 -0.13758 0.00000 -0.13517 2.15294 D8 -0.00092 -0.00081 -0.00185 0.00000 -0.00200 -0.00293 D9 -2.27285 0.02312 0.12808 0.00000 0.12587 -2.14698 D10 -2.12574 0.01619 0.09515 0.00000 0.09147 -2.03427 D11 0.00085 0.00075 0.00169 0.00000 0.00188 0.00273 D12 2.08244 -0.01407 -0.08422 0.00000 -0.08112 2.00131 Item Value Threshold Converged? Maximum Force 0.146315 0.000450 NO RMS Force 0.035241 0.000300 NO Maximum Displacement 0.407615 0.001800 NO RMS Displacement 0.152834 0.001200 NO Predicted change in Energy=-5.998776D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.906509 -1.639965 -0.024464 2 13 0 -3.768090 -2.610107 0.195963 3 17 0 -0.134132 -0.968657 -1.926066 4 17 0 -5.128043 -3.238203 -1.425553 5 17 0 -1.756026 -3.576721 0.001264 6 17 0 -2.974872 -0.734573 0.179531 7 35 0 0.592990 -0.840512 1.544710 8 35 0 -4.863369 -3.415327 2.168604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.029590 0.000000 3 Cl 2.159469 4.516970 0.000000 4 Cl 4.726390 2.207552 5.508221 0.000000 5 Cl 2.115033 2.240681 3.625898 3.677077 0.000000 6 Cl 2.267041 2.036442 3.543746 3.671595 3.097607 7 Br 2.312992 4.895877 3.548438 6.877616 3.922619 8 Br 4.859856 2.395690 6.717008 3.608240 3.791964 6 7 8 6 Cl 0.000000 7 Br 3.821593 0.000000 8 Br 3.835267 6.065539 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 -1.523883 0.361845 0.169372 2 13 0 1.489104 0.421170 -0.141755 3 17 0 -2.666419 2.186201 -0.002806 4 17 0 2.841687 2.162177 -0.029043 5 17 0 0.053489 0.383520 1.578199 6 17 0 -0.011023 0.394825 -1.518715 7 35 0 -3.078620 -1.338036 -0.038305 8 35 0 2.985781 -1.442920 0.014624 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6138291 0.2222079 0.1831606 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 833.7261227648 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 696 LenP2D= 4229. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 4.61D-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= 0.999996 -0.000638 -0.000497 -0.002639 Ang= -0.32 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=31230093. 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) = -2352.37916822 A.U. after 11 cycles NFock= 11 Conv=0.95D-08 -V/T= 2.0095 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 696 LenP2D= 4229. 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 0.044511607 0.041750381 -0.016353448 2 13 -0.072828298 -0.070560025 0.002138556 3 17 -0.010271965 -0.009430684 0.008880799 4 17 0.021454153 0.011840443 0.013079115 5 17 0.003503509 -0.036909517 0.000233376 6 17 0.008533255 0.060421304 0.002456858 7 35 -0.009689046 -0.007904029 0.001991220 8 35 0.014786785 0.010792127 -0.012426475 ------------------------------------------------------------------- Cartesian Forces: Max 0.072828298 RMS 0.029635286 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.057494149 RMS 0.015114651 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 1.031 exceeds DXMaxT= 0.505 scaled by 0.979 Quartic linear search produced a step of 1.67434. Iteration 1 RMS(Cart)= 0.21356108 RMS(Int)= 0.06845469 Iteration 2 RMS(Cart)= 0.06174121 RMS(Int)= 0.01103205 Iteration 3 RMS(Cart)= 0.00953000 RMS(Int)= 0.00275850 Iteration 4 RMS(Cart)= 0.00002703 RMS(Int)= 0.00275836 Iteration 5 RMS(Cart)= 0.00000007 RMS(Int)= 0.00275836 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.08081 -0.01443 -0.16987 0.00000 -0.16987 3.91094 R2 3.99683 0.03353 0.37189 0.00000 0.37103 4.36787 R3 4.28409 0.01510 0.24993 0.00000 0.25007 4.53416 R4 4.37092 -0.00766 -0.16244 0.00000 -0.16244 4.20848 R5 4.17167 -0.02619 -0.06844 0.00000 -0.06844 4.10323 R6 4.23427 0.01591 0.28514 0.00000 0.28501 4.51928 R7 3.84832 0.05749 0.48070 0.00000 0.48155 4.32987 R8 4.52720 -0.02062 0.01200 0.00000 0.01200 4.53920 A1 2.02532 -0.00767 -0.06586 0.00000 -0.06619 1.95913 A2 1.85606 -0.00097 -0.03760 0.00000 -0.03331 1.82276 A3 1.83183 0.01805 0.11977 0.00000 0.11712 1.94895 A4 1.56895 0.00451 0.14559 0.00000 0.14830 1.71725 A5 2.17565 -0.01201 -0.10461 0.00000 -0.10386 2.07178 A6 1.97403 -0.00376 -0.06677 0.00000 -0.06177 1.91227 A7 1.94617 -0.00184 -0.12336 0.00000 -0.12388 1.82229 A8 2.08986 -0.00700 -0.21252 0.00000 -0.21139 1.87847 A9 1.80035 0.01750 0.47022 0.00000 0.47763 2.27798 A10 1.61765 -0.00168 0.11437 0.00000 0.11342 1.73107 A11 1.91462 -0.00169 -0.12136 0.00000 -0.12042 1.79420 A12 2.08780 -0.00790 -0.20871 0.00000 -0.20654 1.88126 A13 1.53749 0.00123 -0.11869 0.00000 -0.12218 1.41532 A14 1.55908 -0.00407 -0.14128 0.00000 -0.13958 1.41951 D1 -1.88580 0.00092 -0.02311 0.00000 -0.01769 -1.90348 D2 0.00263 0.00093 0.00306 0.00000 0.00377 0.00639 D3 2.06924 -0.00477 -0.00097 0.00000 -0.00650 2.06274 D4 2.04251 -0.00773 -0.02992 0.00000 -0.03035 2.01217 D5 -0.00289 -0.00099 -0.00330 0.00000 -0.00378 -0.00667 D6 -2.23917 0.01147 0.05733 0.00000 0.05804 -2.18113 D7 2.15294 -0.01027 -0.22631 0.00000 -0.22243 1.93051 D8 -0.00293 -0.00100 -0.00335 0.00000 -0.00378 -0.00671 D9 -2.14698 0.00894 0.21075 0.00000 0.20754 -1.93944 D10 -2.03427 0.00665 0.15315 0.00000 0.14855 -1.88571 D11 0.00273 0.00095 0.00315 0.00000 0.00373 0.00646 D12 2.00131 -0.00460 -0.13583 0.00000 -0.13237 1.86894 Item Value Threshold Converged? Maximum Force 0.057494 0.000450 NO RMS Force 0.015115 0.000300 NO Maximum Displacement 0.666079 0.001800 NO RMS Displacement 0.261290 0.001200 NO Predicted change in Energy=-2.686347D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.987596 -1.629979 -0.037862 2 13 0 -3.839673 -2.709324 0.186712 3 17 0 -0.302682 -1.049149 -1.902450 4 17 0 -4.830133 -3.071235 -1.711365 5 17 0 -1.731145 -3.818430 -0.021286 6 17 0 -3.111661 -0.536791 0.186375 7 35 0 0.375736 -0.951170 1.587013 8 35 0 -4.510895 -3.257987 2.426853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.057738 0.000000 3 Cl 2.069579 4.430698 0.000000 4 Cl 4.432034 2.171334 4.962172 0.000000 5 Cl 2.311375 2.391500 3.639807 3.608101 0.000000 6 Cl 2.399374 2.291266 3.537805 3.602495 3.566245 7 Br 2.227033 4.777198 3.556150 6.517288 3.904709 8 Br 4.597702 2.402041 6.428910 4.154713 3.746263 6 7 8 6 Cl 0.000000 7 Br 3.780930 0.000000 8 Br 3.792427 5.468628 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 -1.449425 0.380583 0.129489 2 13 0 1.598217 0.513547 -0.080184 3 17 0 -2.519380 2.147497 0.001558 4 17 0 2.428658 2.519406 -0.040315 5 17 0 0.135877 0.437164 1.810582 6 17 0 0.035396 0.442696 -1.754243 7 35 0 -2.779093 -1.399039 -0.027368 8 35 0 2.684702 -1.627209 0.000515 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5089559 0.2583954 0.2019230 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 820.9476058087 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= 702 LenP2D= 4236. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 4.41D-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= 0.999981 -0.000167 -0.000918 -0.006043 Ang= -0.70 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=31230093. 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) = -2352.39772635 A.U. after 12 cycles NFock= 12 Conv=0.82D-08 -V/T= 2.0098 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4236. 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 -0.003616088 0.003122976 -0.006035978 2 13 -0.014611644 -0.011211883 0.004042421 3 17 0.000387444 -0.001336417 -0.012916423 4 17 0.007389163 0.002639396 0.021500806 5 17 -0.007391028 0.021861653 0.002315409 6 17 0.008519399 -0.020024699 0.000426692 7 35 0.005430886 -0.000351304 0.015665735 8 35 0.003891869 0.005300277 -0.024998662 ------------------------------------------------------------------- Cartesian Forces: Max 0.024998662 RMS 0.011295847 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025612419 RMS 0.010296586 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. Eigenvalues --- 0.03936 0.07633 0.08894 0.09507 0.10859 Eigenvalues --- 0.15870 0.16572 0.16990 0.17088 0.17171 Eigenvalues --- 0.17260 0.17486 0.17824 0.21091 0.23332 Eigenvalues --- 0.24940 0.35134 0.51751 RFO step: Lambda=-1.49354525D-02 EMin= 3.93559354D-02 Quartic linear search produced a step of -0.34239. Iteration 1 RMS(Cart)= 0.11613477 RMS(Int)= 0.00854312 Iteration 2 RMS(Cart)= 0.00947629 RMS(Int)= 0.00099726 Iteration 3 RMS(Cart)= 0.00002280 RMS(Int)= 0.00099719 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00099719 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.91094 0.01139 0.05816 0.01237 0.07053 3.98147 R2 4.36787 -0.00859 -0.12704 0.02549 -0.10111 4.26676 R3 4.53416 -0.00758 -0.08562 0.00672 -0.07861 4.45556 R4 4.20848 0.01465 0.05562 0.07178 0.12740 4.33588 R5 4.10323 -0.02260 0.02343 -0.12865 -0.10521 3.99801 R6 4.51928 -0.00763 -0.09758 0.00513 -0.09276 4.42652 R7 4.32987 -0.00557 -0.16488 0.04061 -0.12471 4.20516 R8 4.53920 -0.02561 -0.00411 -0.23058 -0.23469 4.30451 A1 1.95913 -0.00319 0.02266 -0.02237 0.00031 1.95944 A2 1.82276 0.00593 0.01140 0.01788 0.02742 1.85018 A3 1.94895 0.01272 -0.04010 0.08568 0.04533 1.99428 A4 1.71725 -0.01650 -0.05078 -0.04029 -0.09161 1.62564 A5 2.07178 -0.00539 0.03556 -0.04703 -0.01268 2.05910 A6 1.91227 0.00468 0.02115 -0.00216 0.01582 1.92808 A7 1.82229 0.00634 0.04242 0.01054 0.05377 1.87606 A8 1.87847 0.00503 0.07238 -0.00330 0.06961 1.94809 A9 2.27798 -0.00740 -0.16353 0.01487 -0.14959 2.12839 A10 1.73107 -0.01748 -0.03883 -0.04444 -0.08327 1.64780 A11 1.79420 0.00640 0.04123 0.01345 0.05548 1.84968 A12 1.88126 0.00314 0.07072 -0.00714 0.06427 1.94553 A13 1.41532 0.01723 0.04183 0.04379 0.08624 1.50156 A14 1.41951 0.01674 0.04779 0.04086 0.08855 1.50806 D1 -1.90348 0.00339 0.00606 0.01262 0.01705 -1.88643 D2 0.00639 0.00108 -0.00129 0.00637 0.00466 0.01106 D3 2.06274 -0.00713 0.00223 -0.04580 -0.04107 2.02167 D4 2.01217 -0.00871 0.01039 -0.03980 -0.02993 1.98223 D5 -0.00667 -0.00112 0.00129 -0.00659 -0.00496 -0.01163 D6 -2.18113 0.01185 -0.01987 0.06957 0.04951 -2.13162 D7 1.93051 0.00008 0.07616 -0.02227 0.05290 1.98341 D8 -0.00671 -0.00112 0.00130 -0.00662 -0.00502 -0.01173 D9 -1.93944 -0.00078 -0.07106 0.01096 -0.05893 -1.99837 D10 -1.88571 -0.00039 -0.05086 0.01315 -0.03657 -1.92229 D11 0.00646 0.00108 -0.00128 0.00641 0.00477 0.01123 D12 1.86894 0.00214 0.04532 0.00204 0.04625 1.91519 Item Value Threshold Converged? Maximum Force 0.025612 0.000450 NO RMS Force 0.010297 0.000300 NO Maximum Displacement 0.301893 0.001800 NO RMS Displacement 0.115106 0.001200 NO Predicted change in Energy=-1.152300D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.927420 -1.592623 -0.055916 2 13 0 -3.851279 -2.704940 0.202624 3 17 0 -0.252367 -1.036792 -1.972787 4 17 0 -4.940795 -3.138609 -1.558313 5 17 0 -1.740925 -3.698404 -0.012608 6 17 0 -3.063197 -0.623944 0.187469 7 35 0 0.451404 -0.935941 1.656423 8 35 0 -4.613472 -3.292812 2.267098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.138955 0.000000 3 Cl 2.106903 4.524080 0.000000 4 Cl 4.555705 2.115658 5.154685 0.000000 5 Cl 2.257871 2.342411 3.625229 3.597463 0.000000 6 Cl 2.357778 2.225274 3.569022 3.591192 3.352721 7 Br 2.294448 4.874010 3.698194 6.652975 3.901689 8 Br 4.676966 2.277847 6.487333 3.842484 3.689593 6 7 8 6 Cl 0.000000 7 Br 3.821988 0.000000 8 Br 3.721702 5.619674 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 -1.512183 0.431635 0.112986 2 13 0 1.620484 0.435141 -0.085587 3 17 0 -2.506987 2.285499 0.000768 4 17 0 2.647618 2.283837 -0.027903 5 17 0 0.098671 0.419440 1.695068 6 17 0 0.045174 0.421244 -1.657226 7 35 0 -2.897749 -1.391891 -0.026479 8 35 0 2.719349 -1.557779 0.011102 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5446287 0.2475797 0.1962700 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 826.1993074776 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= 701 LenP2D= 4239. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 4.84D-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= 0.999937 0.000898 0.001659 0.011043 Ang= 1.28 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=31230093. 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) = -2352.41226075 A.U. after 11 cycles NFock= 11 Conv=0.70D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 701 LenP2D= 4239. 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 0.008390734 0.011566780 -0.003239462 2 13 -0.008977666 -0.011948876 -0.003731828 3 17 -0.002433883 -0.003302847 0.000938840 4 17 0.003244436 0.001959849 0.005589374 5 17 -0.001510571 0.006133562 0.000977832 6 17 0.007527268 -0.000535369 0.000221057 7 35 -0.005178936 -0.004503811 -0.000544093 8 35 -0.001061382 0.000630711 -0.000211719 ------------------------------------------------------------------- Cartesian Forces: Max 0.011948876 RMS 0.005252526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008673895 RMS 0.004134658 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 DE= -1.45D-02 DEPred=-1.15D-02 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 4.63D-01 DXNew= 8.4853D-01 1.3885D+00 Trust test= 1.26D+00 RLast= 4.63D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03918 0.06384 0.08992 0.10747 0.11715 Eigenvalues --- 0.14433 0.15577 0.16045 0.16464 0.16523 Eigenvalues --- 0.17187 0.17494 0.18215 0.20134 0.22994 Eigenvalues --- 0.24737 0.35207 0.51763 RFO step: Lambda=-3.21004640D-03 EMin= 3.91768138D-02 Quartic linear search produced a step of 0.15147. Iteration 1 RMS(Cart)= 0.03926737 RMS(Int)= 0.00110801 Iteration 2 RMS(Cart)= 0.00098402 RMS(Int)= 0.00053868 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00053868 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.98147 -0.00251 0.01068 -0.02074 -0.01005 3.97142 R2 4.26676 -0.00052 -0.01531 0.00616 -0.00901 4.25774 R3 4.45556 -0.00361 -0.01191 -0.01222 -0.02398 4.43157 R4 4.33588 -0.00481 0.01930 -0.06921 -0.04991 4.28597 R5 3.99801 -0.00672 -0.01594 -0.03674 -0.05267 3.94534 R6 4.42652 -0.00100 -0.01405 0.00025 -0.01395 4.41257 R7 4.20516 0.00654 -0.01889 0.02005 0.00102 4.20618 R8 4.30451 0.00000 -0.03555 0.02179 -0.01375 4.29075 A1 1.95944 -0.00222 0.00005 -0.01194 -0.01181 1.94763 A2 1.85018 0.00306 0.00415 0.01928 0.02278 1.87296 A3 1.99428 0.00768 0.00687 0.05182 0.05813 2.05241 A4 1.62564 -0.00615 -0.01388 -0.02831 -0.04247 1.58317 A5 2.05910 -0.00508 -0.00192 -0.03870 -0.04136 2.01774 A6 1.92808 0.00110 0.00240 -0.00136 -0.00101 1.92708 A7 1.87606 0.00286 0.00814 0.00787 0.01601 1.89207 A8 1.94809 0.00067 0.01054 -0.00762 0.00307 1.95115 A9 2.12839 -0.00073 -0.02266 0.01047 -0.01242 2.11597 A10 1.64780 -0.00867 -0.01261 -0.03552 -0.04814 1.59966 A11 1.84968 0.00391 0.00840 0.01888 0.02762 1.87730 A12 1.94553 0.00043 0.00973 -0.00268 0.00771 1.95324 A13 1.50156 0.00782 0.01306 0.03182 0.04501 1.54656 A14 1.50806 0.00699 0.01341 0.03195 0.04552 1.55357 D1 -1.88643 0.00043 0.00258 -0.00317 -0.00091 -1.88735 D2 0.01106 0.00058 0.00071 0.00288 0.00337 0.01442 D3 2.02167 -0.00348 -0.00622 -0.02809 -0.03284 1.98883 D4 1.98223 -0.00445 -0.00453 -0.02157 -0.02666 1.95557 D5 -0.01163 -0.00059 -0.00075 -0.00298 -0.00350 -0.01513 D6 -2.13162 0.00761 0.00750 0.05360 0.06115 -2.07048 D7 1.98341 -0.00252 0.00801 -0.02286 -0.01515 1.96825 D8 -0.01173 -0.00059 -0.00076 -0.00296 -0.00347 -0.01520 D9 -1.99837 0.00114 -0.00893 0.00823 0.00005 -1.99832 D10 -1.92229 0.00120 -0.00554 0.01208 0.00664 -1.91565 D11 0.01123 0.00057 0.00072 0.00288 0.00337 0.01460 D12 1.91519 0.00111 0.00701 0.00726 0.01391 1.92910 Item Value Threshold Converged? Maximum Force 0.008674 0.000450 NO RMS Force 0.004135 0.000300 NO Maximum Displacement 0.105375 0.001800 NO RMS Displacement 0.039168 0.001200 NO Predicted change in Energy=-1.959014D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.894159 -1.551201 -0.076945 2 13 0 -3.864046 -2.722212 0.210081 3 17 0 -0.232168 -1.039451 -2.004776 4 17 0 -4.951492 -3.147254 -1.520713 5 17 0 -1.729947 -3.642642 -0.015303 6 17 0 -3.044616 -0.652891 0.183841 7 35 0 0.423692 -0.970164 1.675097 8 35 0 -4.645314 -3.298249 2.262709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.205289 0.000000 3 Cl 2.101584 4.574693 0.000000 4 Cl 4.592799 2.087785 5.191260 0.000000 5 Cl 2.253101 2.335030 3.602493 3.590268 0.000000 6 Cl 2.345088 2.225813 3.584598 3.572608 3.272098 7 Br 2.268036 4.858049 3.738505 6.621596 3.825932 8 Br 4.753664 2.270569 6.541366 3.798793 3.715819 6 7 8 6 Cl 0.000000 7 Br 3.788624 0.000000 8 Br 3.725835 5.608930 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 -1.574762 0.435014 0.081625 2 13 0 1.626931 0.447044 -0.069669 3 17 0 -2.559617 2.289781 0.000672 4 17 0 2.631598 2.276421 -0.016101 5 17 0 0.045024 0.424024 1.647715 6 17 0 0.034248 0.424183 -1.624365 7 35 0 -2.850522 -1.437318 -0.022307 8 35 0 2.757679 -1.520160 0.014019 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5496509 0.2478927 0.1956563 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 828.3020205289 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= 701 LenP2D= 4234. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.20D-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= 0.999977 0.000228 0.001411 -0.006619 Ang= 0.78 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=31230093. 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) = -2352.41471763 A.U. after 10 cycles NFock= 10 Conv=0.88D-08 -V/T= 2.0096 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 701 LenP2D= 4234. 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 0.001340147 0.006944308 -0.005104675 2 13 -0.001658358 -0.008672627 0.001144146 3 17 -0.001252632 -0.001730526 0.000659678 4 17 -0.001181920 0.000032315 -0.001937467 5 17 -0.000986153 -0.000120754 0.000625231 6 17 0.005315274 0.004954320 0.000156717 7 35 -0.000450687 -0.001469405 0.002802759 8 35 -0.001125672 0.000062369 0.001653610 ------------------------------------------------------------------- Cartesian Forces: Max 0.008672627 RMS 0.003121997 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007772005 RMS 0.002217780 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 4 5 6 DE= -2.46D-03 DEPred=-1.96D-03 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 1.66D-01 DXNew= 1.4270D+00 4.9896D-01 Trust test= 1.25D+00 RLast= 1.66D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03910 0.06958 0.07926 0.09885 0.11209 Eigenvalues --- 0.12806 0.15291 0.15586 0.16046 0.16130 Eigenvalues --- 0.17844 0.17867 0.19025 0.20535 0.23876 Eigenvalues --- 0.24706 0.35280 0.51112 RFO step: Lambda=-1.06364428D-03 EMin= 3.90954548D-02 Quartic linear search produced a step of 0.39886. Iteration 1 RMS(Cart)= 0.03062981 RMS(Int)= 0.00097834 Iteration 2 RMS(Cart)= 0.00088515 RMS(Int)= 0.00048646 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00048646 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.97142 -0.00142 -0.00401 -0.00949 -0.01350 3.95792 R2 4.25774 0.00217 -0.00360 0.02377 0.02023 4.27797 R3 4.43157 -0.00210 -0.00957 -0.00026 -0.00978 4.42179 R4 4.28597 0.00153 -0.01991 0.04016 0.02025 4.30622 R5 3.94534 0.00222 -0.02101 0.01477 -0.00624 3.93910 R6 4.41257 -0.00044 -0.00556 0.00906 0.00345 4.41602 R7 4.20618 0.00777 0.00041 0.03745 0.03780 4.24398 R8 4.29075 0.00187 -0.00549 0.01412 0.00863 4.29939 A1 1.94763 -0.00137 -0.00471 -0.01076 -0.01544 1.93219 A2 1.87296 0.00130 0.00909 0.00995 0.01851 1.89147 A3 2.05241 0.00415 0.02319 0.03453 0.05706 2.10947 A4 1.58317 -0.00122 -0.01694 -0.00347 -0.02079 1.56238 A5 2.01774 -0.00358 -0.01650 -0.03189 -0.04902 1.96872 A6 1.92708 -0.00019 -0.00040 -0.00463 -0.00691 1.92017 A7 1.89207 0.00121 0.00638 -0.00046 0.00539 1.89746 A8 1.95115 -0.00018 0.00122 -0.01419 -0.01315 1.93801 A9 2.11597 -0.00001 -0.00495 0.02338 0.01807 2.13404 A10 1.59966 -0.00295 -0.01920 -0.00903 -0.02827 1.57139 A11 1.87730 0.00182 0.01102 0.00613 0.01698 1.89429 A12 1.95324 -0.00038 0.00308 -0.01269 -0.00928 1.94396 A13 1.54656 0.00250 0.01795 0.00663 0.02481 1.57137 A14 1.55357 0.00167 0.01815 0.00583 0.02416 1.57773 D1 -1.88735 -0.00032 -0.00036 -0.00599 -0.00647 -1.89381 D2 0.01442 0.00037 0.00134 0.00174 0.00290 0.01732 D3 1.98883 -0.00127 -0.01310 -0.01227 -0.02408 1.96475 D4 1.95557 -0.00204 -0.01064 -0.01285 -0.02402 1.93155 D5 -0.01513 -0.00036 -0.00139 -0.00172 -0.00289 -0.01802 D6 -2.07048 0.00410 0.02439 0.03541 0.05989 -2.01059 D7 1.96825 -0.00144 -0.00604 -0.02033 -0.02651 1.94175 D8 -0.01520 -0.00035 -0.00138 -0.00169 -0.00284 -0.01804 D9 -1.99832 0.00080 0.00002 0.01398 0.01459 -1.98373 D10 -1.91565 0.00036 0.00265 0.00873 0.01110 -1.90455 D11 0.01460 0.00035 0.00135 0.00171 0.00286 0.01746 D12 1.92910 0.00098 0.00555 0.00223 0.00777 1.93688 Item Value Threshold Converged? Maximum Force 0.007772 0.000450 NO RMS Force 0.002218 0.000300 NO Maximum Displacement 0.075430 0.001800 NO RMS Displacement 0.030694 0.001200 NO Predicted change in Energy=-7.795576D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.877898 -1.513067 -0.100689 2 13 0 -3.873632 -2.744743 0.216057 3 17 0 -0.229128 -1.047118 -2.036836 4 17 0 -4.953460 -3.150020 -1.520259 5 17 0 -1.717510 -3.613932 -0.021750 6 17 0 -3.038893 -0.660162 0.178312 7 35 0 0.401765 -1.004737 1.715012 8 35 0 -4.649294 -3.290285 2.284143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.254501 0.000000 3 Cl 2.094440 4.608673 0.000000 4 Cl 4.615734 2.084483 5.196957 0.000000 5 Cl 2.263804 2.336857 3.586695 3.596125 0.000000 6 Cl 2.339912 2.245817 3.598805 3.570729 3.242042 7 Br 2.278751 4.853196 3.804759 6.614201 3.783592 8 Br 4.803057 2.275137 6.575753 3.819118 3.743961 6 7 8 6 Cl 0.000000 7 Br 3.783954 0.000000 8 Br 3.734363 5.573225 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 -1.614536 0.456268 0.047053 2 13 0 1.638583 0.456887 -0.047752 3 17 0 -2.578635 2.315023 -0.000109 4 17 0 2.618287 2.296271 -0.003939 5 17 0 0.007762 0.435861 1.625832 6 17 0 0.031259 0.436634 -1.616125 7 35 0 -2.810085 -1.482658 -0.015689 8 35 0 2.762940 -1.520068 0.013200 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5405656 0.2496170 0.1950005 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 826.9844509530 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= 701 LenP2D= 4226. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.52D-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= 0.999994 0.000054 0.001090 -0.003415 Ang= 0.41 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=31230093. 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) = -2352.41563381 A.U. after 10 cycles NFock= 10 Conv=0.98D-08 -V/T= 2.0096 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 701 LenP2D= 4226. 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 -0.001111751 0.003507992 0.000224790 2 13 0.002534702 -0.005234117 0.002570589 3 17 0.000085930 -0.000183608 0.000002306 4 17 -0.001960271 -0.000588087 -0.002319481 5 17 -0.001656291 -0.001663669 0.000404579 6 17 0.003842852 0.004916356 -0.000077610 7 35 -0.001089157 -0.000804678 -0.000748841 8 35 -0.000646014 0.000049810 -0.000056332 ------------------------------------------------------------------- Cartesian Forces: Max 0.005234117 RMS 0.002151232 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005482509 RMS 0.001367275 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 5 6 7 DE= -9.16D-04 DEPred=-7.80D-04 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 1.35D-01 DXNew= 1.4270D+00 4.0460D-01 Trust test= 1.18D+00 RLast= 1.35D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03892 0.05503 0.08020 0.10292 0.11103 Eigenvalues --- 0.13092 0.15045 0.15391 0.15730 0.16207 Eigenvalues --- 0.17917 0.18149 0.18987 0.20730 0.24203 Eigenvalues --- 0.26398 0.35311 0.50057 RFO step: Lambda=-2.67479927D-04 EMin= 3.89216353D-02 Quartic linear search produced a step of 0.27312. Iteration 1 RMS(Cart)= 0.01439342 RMS(Int)= 0.00021518 Iteration 2 RMS(Cart)= 0.00017122 RMS(Int)= 0.00012752 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00012752 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95792 -0.00002 -0.00369 0.00079 -0.00289 3.95502 R2 4.27797 0.00208 0.00552 0.01044 0.01597 4.29394 R3 4.42179 -0.00223 -0.00267 -0.00874 -0.01140 4.41039 R4 4.30622 -0.00139 0.00553 -0.02174 -0.01621 4.29001 R5 3.93910 0.00306 -0.00170 0.01303 0.01133 3.95043 R6 4.41602 -0.00155 0.00094 -0.00426 -0.00332 4.41270 R7 4.24398 0.00548 0.01032 0.01656 0.02687 4.27085 R8 4.29939 0.00016 0.00236 -0.00846 -0.00610 4.29328 A1 1.93219 -0.00020 -0.00422 -0.00108 -0.00533 1.92685 A2 1.89147 0.00033 0.00506 0.00391 0.00885 1.90032 A3 2.10947 0.00067 0.01558 0.00648 0.02182 2.13129 A4 1.56238 0.00126 -0.00568 0.00483 -0.00094 1.56144 A5 1.96872 -0.00138 -0.01339 -0.01139 -0.02495 1.94377 A6 1.92017 -0.00047 -0.00189 -0.00273 -0.00510 1.91507 A7 1.89746 0.00046 0.00147 0.00078 0.00207 1.89953 A8 1.93801 -0.00004 -0.00359 -0.00388 -0.00755 1.93046 A9 2.13404 -0.00093 0.00494 0.00066 0.00545 2.13950 A10 1.57139 0.00034 -0.00772 0.00244 -0.00529 1.56610 A11 1.89429 0.00077 0.00464 0.00440 0.00896 1.90325 A12 1.94396 -0.00015 -0.00253 -0.00327 -0.00575 1.93821 A13 1.57137 -0.00049 0.00677 -0.00347 0.00337 1.57474 A14 1.57773 -0.00111 0.00660 -0.00381 0.00282 1.58056 D1 -1.89381 -0.00066 -0.00177 -0.00583 -0.00756 -1.90137 D2 0.01732 0.00017 0.00079 0.00017 0.00092 0.01824 D3 1.96475 0.00000 -0.00658 -0.00245 -0.00875 1.95600 D4 1.93155 0.00013 -0.00656 0.00096 -0.00573 1.92582 D5 -0.01802 -0.00014 -0.00079 -0.00009 -0.00082 -0.01884 D6 -2.01059 0.00092 0.01636 0.01067 0.02708 -1.98351 D7 1.94175 0.00001 -0.00724 -0.00320 -0.01048 1.93127 D8 -0.01804 -0.00014 -0.00078 -0.00007 -0.00079 -0.01883 D9 -1.98373 -0.00021 0.00398 0.00190 0.00604 -1.97769 D10 -1.90455 -0.00048 0.00303 -0.00115 0.00181 -1.90273 D11 0.01746 0.00015 0.00078 0.00014 0.00088 0.01833 D12 1.93688 0.00111 0.00212 0.00546 0.00758 1.94446 Item Value Threshold Converged? Maximum Force 0.005483 0.000450 NO RMS Force 0.001367 0.000300 NO Maximum Displacement 0.043394 0.001800 NO RMS Displacement 0.014417 0.001200 NO Predicted change in Energy=-1.765956D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.876206 -1.496333 -0.109111 2 13 0 -3.870092 -2.755258 0.221747 3 17 0 -0.226646 -1.047330 -2.047340 4 17 0 -4.953734 -3.152503 -1.521242 5 17 0 -1.710136 -3.608256 -0.022550 6 17 0 -3.034499 -0.655824 0.177782 7 35 0 0.378802 -1.026761 1.723415 8 35 0 -4.645540 -3.281798 2.291288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.264615 0.000000 3 Cl 2.092908 4.619575 0.000000 4 Cl 4.622039 2.090477 5.201336 0.000000 5 Cl 2.272257 2.335101 3.585925 3.602044 0.000000 6 Cl 2.333878 2.260038 3.603953 3.578205 3.242055 7 Br 2.270174 4.826573 3.819108 6.594127 3.751822 8 Br 4.812243 2.271908 6.583553 3.827151 3.751935 6 7 8 6 Cl 0.000000 7 Br 3.765262 0.000000 8 Br 3.736055 5.536396 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 -1.628804 0.458438 0.029906 2 13 0 1.635171 0.460071 -0.034723 3 17 0 -2.595834 2.314260 -0.002367 4 17 0 2.605498 2.311328 0.002784 5 17 0 -0.008970 0.436954 1.623276 6 17 0 0.023155 0.438867 -1.618619 7 35 0 -2.775146 -1.500626 -0.010804 8 35 0 2.761197 -1.512647 0.010129 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5377506 0.2514226 0.1957156 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 826.3735118197 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= 702 LenP2D= 4227. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.59D-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= 0.999996 -0.000047 0.000281 -0.002687 Ang= -0.31 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=31230093. 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) = -2352.41586695 A.U. after 10 cycles NFock= 10 Conv=0.73D-08 -V/T= 2.0096 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4227. 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 -0.003134315 0.001409256 -0.000362909 2 13 0.003211150 -0.003531383 0.000117050 3 17 0.000371186 0.000220469 -0.000086565 4 17 -0.000968402 -0.000321728 -0.000543104 5 17 -0.002222918 -0.001358963 0.000143862 6 17 0.002910510 0.003579986 -0.000344939 7 35 0.000693700 0.000265249 0.000633366 8 35 -0.000860912 -0.000262887 0.000443239 ------------------------------------------------------------------- Cartesian Forces: Max 0.003579986 RMS 0.001663860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003710062 RMS 0.001052539 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 5 6 7 8 DE= -2.33D-04 DEPred=-1.77D-04 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 6.44D-02 DXNew= 1.4270D+00 1.9323D-01 Trust test= 1.32D+00 RLast= 6.44D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03758 0.04742 0.07779 0.10711 0.12001 Eigenvalues --- 0.13096 0.15007 0.15356 0.15673 0.16476 Eigenvalues --- 0.17889 0.18192 0.18558 0.20708 0.23327 Eigenvalues --- 0.26481 0.32200 0.47897 RFO step: Lambda=-1.58700557D-04 EMin= 3.75837984D-02 Quartic linear search produced a step of 0.45933. Iteration 1 RMS(Cart)= 0.01001988 RMS(Int)= 0.00008220 Iteration 2 RMS(Cart)= 0.00008870 RMS(Int)= 0.00003642 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003642 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95502 0.00024 -0.00133 0.00005 -0.00128 3.95374 R2 4.29394 0.00169 0.00734 0.00782 0.01516 4.30910 R3 4.41039 -0.00205 -0.00524 -0.01154 -0.01678 4.39361 R4 4.29001 0.00095 -0.00744 0.01303 0.00558 4.29559 R5 3.95043 0.00102 0.00520 0.00171 0.00691 3.95734 R6 4.41270 -0.00215 -0.00152 -0.00970 -0.01122 4.40148 R7 4.27085 0.00371 0.01234 0.01197 0.02431 4.29516 R8 4.29328 0.00076 -0.00280 0.00875 0.00595 4.29923 A1 1.92685 0.00006 -0.00245 -0.00047 -0.00297 1.92388 A2 1.90032 -0.00005 0.00406 0.00202 0.00606 1.90638 A3 2.13129 -0.00056 0.01002 0.00113 0.01105 2.14234 A4 1.56144 0.00131 -0.00043 0.00425 0.00381 1.56525 A5 1.94377 -0.00012 -0.01146 -0.00528 -0.01679 1.92698 A6 1.91507 -0.00010 -0.00234 -0.00058 -0.00301 1.91206 A7 1.89953 0.00023 0.00095 0.00149 0.00240 1.90193 A8 1.93046 0.00000 -0.00347 -0.00210 -0.00559 1.92487 A9 2.13950 -0.00116 0.00251 -0.00488 -0.00246 2.13704 A10 1.56610 0.00088 -0.00243 0.00292 0.00048 1.56659 A11 1.90325 0.00056 0.00412 0.00564 0.00973 1.91298 A12 1.93821 0.00013 -0.00264 -0.00030 -0.00296 1.93525 A13 1.57474 -0.00085 0.00155 -0.00330 -0.00174 1.57300 A14 1.58056 -0.00134 0.00130 -0.00383 -0.00253 1.57802 D1 -1.90137 -0.00050 -0.00347 -0.00469 -0.00812 -1.90949 D2 0.01824 -0.00004 0.00042 -0.00091 -0.00050 0.01774 D3 1.95600 0.00038 -0.00402 -0.00052 -0.00452 1.95148 D4 1.92582 0.00060 -0.00263 0.00233 -0.00033 1.92550 D5 -0.01884 0.00006 -0.00038 0.00103 0.00066 -0.01818 D6 -1.98351 -0.00030 0.01244 0.00514 0.01760 -1.96591 D7 1.93127 0.00042 -0.00481 0.00007 -0.00478 1.92649 D8 -0.01883 0.00006 -0.00036 0.00104 0.00069 -0.01814 D9 -1.97769 -0.00048 0.00277 -0.00049 0.00232 -1.97537 D10 -1.90273 -0.00065 0.00083 -0.00342 -0.00257 -1.90531 D11 0.01833 -0.00005 0.00040 -0.00093 -0.00054 0.01780 D12 1.94446 0.00094 0.00348 0.00631 0.00976 1.95422 Item Value Threshold Converged? Maximum Force 0.003710 0.000450 NO RMS Force 0.001053 0.000300 NO Maximum Displacement 0.025678 0.001800 NO RMS Displacement 0.010050 0.001200 NO Predicted change in Energy=-1.049735D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.879379 -1.485276 -0.116174 2 13 0 -3.862390 -2.763364 0.224738 3 17 0 -0.225656 -1.045654 -2.054423 4 17 0 -4.953799 -3.155022 -1.519059 5 17 0 -1.706387 -3.608365 -0.025496 6 17 0 -3.029261 -0.649249 0.174847 7 35 0 0.366583 -1.040350 1.732266 8 35 0 -4.647762 -3.276784 2.297290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.263140 0.000000 3 Cl 2.092231 4.622871 0.000000 4 Cl 4.621368 2.094134 5.204939 0.000000 5 Cl 2.280279 2.329162 3.588397 3.603045 0.000000 6 Cl 2.325001 2.272900 3.603745 3.584978 3.247538 7 Br 2.273128 4.808912 3.832726 6.584028 3.739203 8 Br 4.820272 2.275057 6.593206 3.830536 3.762575 6 7 8 6 Cl 0.000000 7 Br 3.756365 0.000000 8 Br 3.745431 5.519470 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 -1.634759 0.462165 0.017614 2 13 0 1.628125 0.462960 -0.023303 3 17 0 -2.607858 2.314189 -0.005029 4 17 0 2.597065 2.319203 0.006891 5 17 0 -0.017428 0.440820 1.624927 6 17 0 0.013086 0.442953 -1.622467 7 35 0 -2.754817 -1.515718 -0.006115 8 35 0 2.764633 -1.507666 0.006130 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5351027 0.2522055 0.1959243 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 825.8291473687 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= 702 LenP2D= 4227. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.59D-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 0.000002 -0.000043 -0.001916 Ang= 0.22 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=31230093. 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) = -2352.41602088 A.U. after 10 cycles NFock= 10 Conv=0.72D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4227. 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 -0.002701827 0.000554126 0.000740414 2 13 0.002567054 -0.002542617 -0.000238420 3 17 0.000501824 0.000352656 -0.000050923 4 17 -0.000301324 -0.000109538 0.000439528 5 17 -0.002367533 -0.000721051 0.000043779 6 17 0.002033377 0.002119493 -0.000399323 7 35 0.000623738 0.000420298 -0.000144565 8 35 -0.000355309 -0.000073367 -0.000390490 ------------------------------------------------------------------- Cartesian Forces: Max 0.002701827 RMS 0.001253753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002285699 RMS 0.000825793 Search for a local minimum. Step number 9 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 7 8 9 DE= -1.54D-04 DEPred=-1.05D-04 R= 1.47D+00 TightC=F SS= 1.41D+00 RLast= 5.00D-02 DXNew= 1.4270D+00 1.5003D-01 Trust test= 1.47D+00 RLast= 5.00D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03367 0.04363 0.07893 0.10938 0.12219 Eigenvalues --- 0.13007 0.13509 0.15054 0.15390 0.15700 Eigenvalues --- 0.17439 0.17962 0.18209 0.19977 0.22364 Eigenvalues --- 0.26893 0.29985 0.47269 RFO step: Lambda=-1.12669854D-04 EMin= 3.36650861D-02 Quartic linear search produced a step of 0.90105. Iteration 1 RMS(Cart)= 0.00940794 RMS(Int)= 0.00006387 Iteration 2 RMS(Cart)= 0.00006478 RMS(Int)= 0.00004059 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95374 0.00028 -0.00115 0.00094 -0.00022 3.95353 R2 4.30910 0.00118 0.01366 0.00393 0.01759 4.32669 R3 4.39361 -0.00165 -0.01512 -0.00977 -0.02489 4.36873 R4 4.29559 0.00031 0.00503 -0.00320 0.00183 4.29742 R5 3.95734 -0.00019 0.00623 0.00033 0.00656 3.96389 R6 4.40148 -0.00229 -0.01011 -0.01149 -0.02161 4.37987 R7 4.29516 0.00218 0.02190 0.00509 0.02698 4.32214 R8 4.29923 -0.00022 0.00536 -0.00608 -0.00071 4.29852 A1 1.92388 0.00021 -0.00268 0.00131 -0.00144 1.92244 A2 1.90638 -0.00010 0.00546 0.00004 0.00546 1.91185 A3 2.14234 -0.00122 0.00995 -0.00795 0.00191 2.14425 A4 1.56525 0.00086 0.00343 0.00450 0.00794 1.57319 A5 1.92698 0.00063 -0.01513 0.00371 -0.01146 1.91552 A6 1.91206 0.00025 -0.00272 0.00218 -0.00053 1.91152 A7 1.90193 0.00018 0.00216 0.00172 0.00386 1.90579 A8 1.92487 0.00004 -0.00504 0.00019 -0.00488 1.91999 A9 2.13704 -0.00097 -0.00221 -0.00628 -0.00861 2.12843 A10 1.56659 0.00079 0.00044 0.00465 0.00506 1.57165 A11 1.91298 0.00032 0.00877 0.00262 0.01138 1.92436 A12 1.93525 0.00018 -0.00267 0.00051 -0.00225 1.93300 A13 1.57300 -0.00063 -0.00157 -0.00421 -0.00577 1.56724 A14 1.57802 -0.00101 -0.00228 -0.00489 -0.00718 1.57085 D1 -1.90949 -0.00037 -0.00732 -0.00323 -0.01051 -1.92000 D2 0.01774 -0.00012 -0.00045 -0.00126 -0.00172 0.01602 D3 1.95148 0.00057 -0.00407 0.00337 -0.00077 1.95071 D4 1.92550 0.00067 -0.00029 0.00444 0.00415 1.92964 D5 -0.01818 0.00014 0.00060 0.00136 0.00194 -0.01623 D6 -1.96591 -0.00089 0.01586 -0.00461 0.01126 -1.95465 D7 1.92649 0.00050 -0.00430 0.00349 -0.00086 1.92563 D8 -0.01814 0.00014 0.00062 0.00135 0.00195 -0.01619 D9 -1.97537 -0.00040 0.00209 -0.00135 0.00073 -1.97464 D10 -1.90531 -0.00063 -0.00232 -0.00496 -0.00723 -1.91253 D11 0.01780 -0.00012 -0.00049 -0.00127 -0.00176 0.01604 D12 1.95422 0.00057 0.00879 0.00353 0.01226 1.96647 Item Value Threshold Converged? Maximum Force 0.002286 0.000450 NO RMS Force 0.000826 0.000300 NO Maximum Displacement 0.023201 0.001800 NO RMS Displacement 0.009425 0.001200 NO Predicted change in Energy=-9.938521D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.887124 -1.476986 -0.120180 2 13 0 -3.850113 -2.771621 0.227546 3 17 0 -0.223861 -1.042046 -2.056118 4 17 0 -4.954906 -3.158099 -1.513145 5 17 0 -1.705800 -3.613233 -0.028348 6 17 0 -3.022323 -0.640223 0.171913 7 35 0 0.356719 -1.050255 1.735154 8 35 0 -4.650642 -3.271599 2.297168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.252122 0.000000 3 Cl 2.092116 4.621283 0.000000 4 Cl 4.616638 2.097603 5.211074 0.000000 5 Cl 2.289588 2.317729 3.594301 3.601175 0.000000 6 Cl 2.311831 2.287179 3.599580 3.593605 3.257625 7 Br 2.274095 4.788885 3.835477 6.573265 3.732664 8 Br 4.819572 2.274679 6.596848 3.824127 3.767869 6 7 8 6 Cl 0.000000 7 Br 3.745634 0.000000 8 Br 3.753967 5.506714 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 -1.634204 0.463447 0.007128 2 13 0 1.617868 0.462600 -0.010850 3 17 0 -2.618257 2.309621 -0.007990 4 17 0 2.592780 2.319775 0.008790 5 17 0 -0.019087 0.443935 1.629851 6 17 0 0.000271 0.445011 -1.627716 7 35 0 -2.739541 -1.523931 -0.000919 8 35 0 2.767122 -1.500367 0.000875 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5345879 0.2527391 0.1963499 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 825.6807750438 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= 702 LenP2D= 4227. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.53D-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 0.000072 -0.000336 -0.001424 Ang= 0.17 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=31230093. 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) = -2352.41615587 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= 702 LenP2D= 4227. 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 -0.001642577 -0.000019402 0.001073352 2 13 0.001220957 -0.001439109 -0.001203122 3 17 0.000473818 0.000271034 -0.000056982 4 17 0.000413324 0.000168777 0.001168363 5 17 -0.002016727 0.000163155 -0.000054080 6 17 0.000915349 0.000416126 -0.000376283 7 35 0.000708783 0.000472382 -0.000306988 8 35 -0.000072927 -0.000032963 -0.000244261 ------------------------------------------------------------------- Cartesian Forces: Max 0.002016727 RMS 0.000838167 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001852064 RMS 0.000594806 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 DE= -1.35D-04 DEPred=-9.94D-05 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 5.68D-02 DXNew= 1.4270D+00 1.7052D-01 Trust test= 1.36D+00 RLast= 5.68D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.03116 0.04300 0.07617 0.09344 0.10992 Eigenvalues --- 0.12518 0.12993 0.15122 0.15473 0.15789 Eigenvalues --- 0.17485 0.18046 0.18142 0.19709 0.22709 Eigenvalues --- 0.27394 0.31337 0.47256 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-3.15206070D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.52300 -0.52300 Iteration 1 RMS(Cart)= 0.00550366 RMS(Int)= 0.00002749 Iteration 2 RMS(Cart)= 0.00001880 RMS(Int)= 0.00002027 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95353 0.00026 -0.00011 0.00163 0.00151 3.95504 R2 4.32669 0.00055 0.00920 -0.00073 0.00847 4.33516 R3 4.36873 -0.00084 -0.01302 -0.00307 -0.01608 4.35265 R4 4.29742 0.00023 0.00096 0.00107 0.00203 4.29944 R5 3.96389 -0.00122 0.00343 -0.00325 0.00018 3.96407 R6 4.37987 -0.00185 -0.01130 -0.00697 -0.01827 4.36160 R7 4.32214 0.00066 0.01411 -0.00216 0.01195 4.33409 R8 4.29852 -0.00019 -0.00037 0.00139 0.00101 4.29953 A1 1.92244 0.00016 -0.00075 0.00094 0.00016 1.92260 A2 1.91185 0.00002 0.00286 -0.00095 0.00189 1.91374 A3 2.14425 -0.00136 0.00100 -0.00959 -0.00861 2.13564 A4 1.57319 -0.00006 0.00415 0.00084 0.00500 1.57819 A5 1.91552 0.00102 -0.00599 0.00798 0.00196 1.91748 A6 1.91152 0.00063 -0.00028 0.00401 0.00373 1.91526 A7 1.90579 0.00016 0.00202 0.00124 0.00325 1.90904 A8 1.91999 0.00002 -0.00255 0.00130 -0.00127 1.91871 A9 2.12843 -0.00044 -0.00450 -0.00353 -0.00808 2.12036 A10 1.57165 0.00015 0.00265 0.00207 0.00470 1.57636 A11 1.92436 0.00012 0.00595 -0.00040 0.00554 1.92989 A12 1.93300 0.00017 -0.00118 0.00097 -0.00027 1.93273 A13 1.56724 0.00008 -0.00302 -0.00115 -0.00416 1.56307 A14 1.57085 -0.00018 -0.00375 -0.00173 -0.00548 1.56537 D1 -1.92000 -0.00019 -0.00550 -0.00049 -0.00598 -1.92598 D2 0.01602 -0.00017 -0.00090 -0.00104 -0.00196 0.01406 D3 1.95071 0.00062 -0.00040 0.00469 0.00427 1.95498 D4 1.92964 0.00033 0.00217 0.00227 0.00445 1.93409 D5 -0.01623 0.00018 0.00102 0.00107 0.00208 -0.01415 D6 -1.95465 -0.00098 0.00589 -0.00835 -0.00247 -1.95712 D7 1.92563 0.00028 -0.00045 0.00339 0.00293 1.92857 D8 -0.01619 0.00018 0.00102 0.00106 0.00207 -0.01412 D9 -1.97464 -0.00009 0.00038 -0.00076 -0.00040 -1.97504 D10 -1.91253 -0.00041 -0.00378 -0.00336 -0.00711 -1.91964 D11 0.01604 -0.00017 -0.00092 -0.00104 -0.00197 0.01407 D12 1.96647 0.00005 0.00641 -0.00048 0.00590 1.97237 Item Value Threshold Converged? Maximum Force 0.001852 0.000450 NO RMS Force 0.000595 0.000300 NO Maximum Displacement 0.013539 0.001800 NO RMS Displacement 0.005506 0.001200 NO Predicted change in Energy=-4.769181D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.893534 -1.475749 -0.118709 2 13 0 -3.842948 -2.775525 0.227221 3 17 0 -0.221247 -1.039568 -2.052120 4 17 0 -4.956855 -3.159379 -1.508349 5 17 0 -1.709567 -3.617940 -0.030005 6 17 0 -3.018775 -0.635985 0.170155 7 35 0 0.359442 -1.048572 1.731685 8 35 0 -4.654566 -3.271344 2.294112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.241624 0.000000 3 Cl 2.092917 4.617972 0.000000 4 Cl 4.612623 2.097698 5.216827 0.000000 5 Cl 2.294070 2.308061 3.598895 3.597313 0.000000 6 Cl 2.303322 2.293502 3.595491 3.597367 3.262843 7 Br 2.275168 4.786007 3.828115 6.573914 3.739787 8 Br 4.815727 2.275214 6.597338 3.816101 3.767581 6 7 8 6 Cl 0.000000 7 Br 3.744457 0.000000 8 Br 3.759271 5.513376 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 -1.628613 0.462200 0.004437 2 13 0 1.612997 0.461063 -0.005231 3 17 0 -2.620912 2.304884 -0.008366 4 17 0 2.595884 2.314201 0.006899 5 17 0 -0.012874 0.445731 1.632894 6 17 0 -0.005711 0.445107 -1.629941 7 35 0 -2.743171 -1.521266 0.001207 8 35 0 2.770155 -1.497908 -0.001635 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5358915 0.2522825 0.1963403 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 825.8399451736 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= 702 LenP2D= 4228. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.46D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000106 -0.000369 0.000049 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=31230093. 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) = -2352.41622008 A.U. after 8 cycles NFock= 8 Conv=0.66D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4228. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000383440 0.000126964 0.000858058 2 13 -0.000038762 -0.000978686 -0.001025859 3 17 0.000274825 0.000050464 0.000015368 4 17 0.000546650 0.000260971 0.001005681 5 17 -0.001283064 0.000547333 -0.000040234 6 17 0.000281202 -0.000321334 -0.000236384 7 35 0.000433631 0.000240800 -0.000353736 8 35 0.000168959 0.000073488 -0.000222894 ------------------------------------------------------------------- Cartesian Forces: Max 0.001283064 RMS 0.000540378 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001170321 RMS 0.000432464 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 DE= -6.42D-05 DEPred=-4.77D-05 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 3.61D-02 DXNew= 1.4270D+00 1.0828D-01 Trust test= 1.35D+00 RLast= 3.61D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.02968 0.04258 0.06223 0.08619 0.11016 Eigenvalues --- 0.12688 0.13237 0.15184 0.15537 0.15929 Eigenvalues --- 0.17654 0.18088 0.18152 0.19819 0.22772 Eigenvalues --- 0.27083 0.31974 0.47216 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 RFO step: Lambda=-1.48236693D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.94692 -1.32983 0.38291 Iteration 1 RMS(Cart)= 0.00538780 RMS(Int)= 0.00002385 Iteration 2 RMS(Cart)= 0.00001796 RMS(Int)= 0.00001653 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001653 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95504 0.00008 0.00152 -0.00059 0.00093 3.95597 R2 4.33516 0.00021 0.00128 0.00258 0.00387 4.33903 R3 4.35265 -0.00021 -0.00570 -0.00261 -0.00830 4.34434 R4 4.29944 0.00000 0.00122 -0.00120 0.00002 4.29946 R5 3.96407 -0.00117 -0.00234 -0.00183 -0.00417 3.95990 R6 4.36160 -0.00108 -0.00903 -0.00414 -0.01317 4.34843 R7 4.33409 0.00009 0.00098 0.00381 0.00479 4.33888 R8 4.29953 -0.00028 0.00123 -0.00256 -0.00132 4.29821 A1 1.92260 0.00001 0.00070 -0.00176 -0.00103 1.92157 A2 1.91374 0.00019 -0.00030 0.00196 0.00167 1.91540 A3 2.13564 -0.00089 -0.00888 -0.00065 -0.00951 2.12613 A4 1.57819 -0.00062 0.00169 -0.00212 -0.00045 1.57774 A5 1.91748 0.00075 0.00624 -0.00034 0.00590 1.92337 A6 1.91526 0.00067 0.00374 0.00258 0.00628 1.92154 A7 1.90904 0.00020 0.00160 0.00181 0.00341 1.91245 A8 1.91871 -0.00002 0.00066 -0.00104 -0.00038 1.91833 A9 2.12036 0.00001 -0.00435 0.00085 -0.00347 2.11688 A10 1.57636 -0.00038 0.00251 -0.00205 0.00047 1.57683 A11 1.92989 0.00002 0.00089 0.00100 0.00189 1.93178 A12 1.93273 0.00006 0.00061 -0.00133 -0.00068 1.93205 A13 1.56307 0.00059 -0.00173 0.00240 0.00067 1.56375 A14 1.56537 0.00042 -0.00244 0.00178 -0.00066 1.56472 D1 -1.92598 -0.00009 -0.00164 -0.00138 -0.00304 -1.92902 D2 0.01406 -0.00012 -0.00119 -0.00038 -0.00157 0.01249 D3 1.95498 0.00047 0.00433 0.00151 0.00589 1.96087 D4 1.93409 -0.00008 0.00262 -0.00201 0.00060 1.93469 D5 -0.01415 0.00013 0.00123 0.00040 0.00164 -0.01252 D6 -1.95712 -0.00053 -0.00666 0.00121 -0.00547 -1.96259 D7 1.92857 -0.00001 0.00311 -0.00123 0.00189 1.93045 D8 -0.01412 0.00012 0.00121 0.00040 0.00162 -0.01250 D9 -1.97504 0.00021 -0.00066 0.00251 0.00186 -1.97318 D10 -1.91964 -0.00018 -0.00397 -0.00138 -0.00537 -1.92501 D11 0.01407 -0.00012 -0.00119 -0.00038 -0.00158 0.01249 D12 1.97237 -0.00025 0.00089 -0.00036 0.00055 1.97292 Item Value Threshold Converged? Maximum Force 0.001170 0.000450 NO RMS Force 0.000432 0.000300 NO Maximum Displacement 0.015828 0.001800 NO RMS Displacement 0.005384 0.001200 NO Predicted change in Energy=-1.908667D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.896522 -1.474709 -0.115084 2 13 0 -3.841915 -2.779057 0.225507 3 17 0 -0.217304 -1.039561 -2.046837 4 17 0 -4.959959 -3.159459 -1.505490 5 17 0 -1.714744 -3.618429 -0.030652 6 17 0 -3.018248 -0.636582 0.169332 7 35 0 0.367818 -1.043244 1.726577 8 35 0 -4.657178 -3.273023 2.290636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.239239 0.000000 3 Cl 2.093409 4.618138 0.000000 4 Cl 4.613365 2.095490 5.223007 0.000000 5 Cl 2.296117 2.301090 3.599707 3.594053 0.000000 6 Cl 2.298928 2.296037 3.594313 3.597246 3.260449 7 Br 2.275177 4.794591 3.818512 6.581020 3.749199 8 Br 4.812895 2.274513 6.596552 3.809875 3.763721 6 7 8 6 Cl 0.000000 7 Br 3.749110 0.000000 8 Br 3.759899 5.526360 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 -1.624377 0.460360 0.002839 2 13 0 1.614857 0.459417 -0.002209 3 17 0 -2.619796 2.301941 -0.006179 4 17 0 2.603198 2.307178 0.004089 5 17 0 -0.005751 0.446355 1.631338 6 17 0 -0.005253 0.444701 -1.629111 7 35 0 -2.754697 -1.514179 0.001585 8 35 0 2.771640 -1.498966 -0.001886 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5378344 0.2514932 0.1960790 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 826.0873321279 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= 702 LenP2D= 4229. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.44D-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 0.000065 -0.000200 0.000809 Ang= 0.10 deg. Keep R1 ints in memory in canonical form, NReq=31230093. 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) = -2352.41625285 A.U. after 8 cycles NFock= 8 Conv=0.42D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4229. 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 0.000194816 0.000226770 0.000467097 2 13 -0.000384733 -0.000502561 -0.000536186 3 17 0.000107557 -0.000053941 -0.000023713 4 17 0.000233672 0.000157165 0.000332486 5 17 -0.000482933 0.000349143 -0.000009995 6 17 -0.000002327 -0.000290020 -0.000093015 7 35 0.000186142 0.000059255 -0.000185911 8 35 0.000147805 0.000054188 0.000049237 ------------------------------------------------------------------- Cartesian Forces: Max 0.000536186 RMS 0.000269912 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000535886 RMS 0.000245802 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 DE= -3.28D-05 DEPred=-1.91D-05 R= 1.72D+00 TightC=F SS= 1.41D+00 RLast= 2.49D-02 DXNew= 1.4270D+00 7.4621D-02 Trust test= 1.72D+00 RLast= 2.49D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.02939 0.04243 0.05450 0.08189 0.11130 Eigenvalues --- 0.12790 0.13682 0.15187 0.15543 0.16054 Eigenvalues --- 0.17816 0.18079 0.18198 0.19957 0.21647 Eigenvalues --- 0.23063 0.28118 0.47170 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 RFO step: Lambda=-5.46839004D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.17870 -1.87251 0.81604 -0.12223 Iteration 1 RMS(Cart)= 0.00475325 RMS(Int)= 0.00001255 Iteration 2 RMS(Cart)= 0.00001162 RMS(Int)= 0.00000779 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000779 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95597 0.00005 0.00002 0.00079 0.00080 3.95677 R2 4.33903 0.00010 0.00083 0.00127 0.00210 4.34113 R3 4.34434 0.00009 -0.00167 -0.00012 -0.00180 4.34255 R4 4.29946 -0.00004 -0.00116 0.00057 -0.00059 4.29887 R5 3.95990 -0.00043 -0.00424 0.00091 -0.00333 3.95657 R6 4.34843 -0.00033 -0.00549 -0.00051 -0.00600 4.34243 R7 4.33888 0.00001 0.00065 0.00155 0.00220 4.34108 R8 4.29821 -0.00002 -0.00235 0.00289 0.00054 4.29875 A1 1.92157 -0.00008 -0.00150 -0.00094 -0.00245 1.91912 A2 1.91540 0.00019 0.00132 0.00038 0.00170 1.91710 A3 2.12613 -0.00034 -0.00500 -0.00062 -0.00563 2.12050 A4 1.57774 -0.00054 -0.00302 -0.00045 -0.00347 1.57427 A5 1.92337 0.00032 0.00419 0.00056 0.00476 1.92813 A6 1.92154 0.00042 0.00475 0.00115 0.00591 1.92745 A7 1.91245 0.00016 0.00224 0.00069 0.00293 1.91538 A8 1.91833 -0.00003 -0.00016 -0.00051 -0.00065 1.91768 A9 2.11688 0.00020 0.00046 0.00127 0.00172 2.11860 A10 1.57683 -0.00042 -0.00209 -0.00043 -0.00252 1.57431 A11 1.93178 -0.00005 -0.00022 -0.00055 -0.00078 1.93100 A12 1.93205 -0.00003 -0.00089 -0.00096 -0.00186 1.93019 A13 1.56375 0.00051 0.00297 0.00052 0.00350 1.56724 A14 1.56472 0.00044 0.00215 0.00037 0.00251 1.56723 D1 -1.92902 -0.00002 -0.00071 -0.00029 -0.00100 -1.93003 D2 0.01249 -0.00005 -0.00071 -0.00020 -0.00090 0.01159 D3 1.96087 0.00024 0.00389 0.00094 0.00481 1.96569 D4 1.93469 -0.00022 -0.00187 -0.00092 -0.00280 1.93190 D5 -0.01252 0.00005 0.00072 0.00020 0.00092 -0.01159 D6 -1.96259 -0.00015 -0.00335 -0.00039 -0.00373 -1.96632 D7 1.93045 -0.00012 0.00008 -0.00040 -0.00033 1.93012 D8 -0.01250 0.00005 0.00071 0.00020 0.00091 -0.01159 D9 -1.97318 0.00026 0.00256 0.00151 0.00407 -1.96911 D10 -1.92501 -0.00006 -0.00228 -0.00070 -0.00297 -1.92798 D11 0.01249 -0.00005 -0.00071 -0.00020 -0.00090 0.01159 D12 1.97292 -0.00028 -0.00195 -0.00113 -0.00307 1.96985 Item Value Threshold Converged? Maximum Force 0.000536 0.000450 NO RMS Force 0.000246 0.000300 YES Maximum Displacement 0.015252 0.001800 NO RMS Displacement 0.004748 0.001200 NO Predicted change in Energy=-6.486519D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.896601 -1.472561 -0.111621 2 13 0 -3.844826 -2.782499 0.223304 3 17 0 -0.213441 -1.041442 -2.043349 4 17 0 -4.963406 -3.158663 -1.506138 5 17 0 -1.718601 -3.616166 -0.030830 6 17 0 -3.019717 -0.639283 0.168955 7 35 0 0.375889 -1.038627 1.723449 8 35 0 -4.657348 -3.274823 2.290219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.243477 0.000000 3 Cl 2.093834 4.621250 0.000000 4 Cl 4.618065 2.093726 5.228134 0.000000 5 Cl 2.297228 2.297916 3.597908 3.593689 0.000000 6 Cl 2.297977 2.297201 3.595999 3.595989 3.254942 7 Br 2.274865 4.806866 3.812622 6.590360 3.756074 8 Br 4.812505 2.274799 6.596674 3.810444 3.760321 6 7 8 6 Cl 0.000000 7 Br 3.755804 0.000000 8 Br 3.758679 5.536720 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 -1.623108 0.459019 0.000786 2 13 0 1.620370 0.459240 -0.000382 3 17 0 -2.617795 2.301497 -0.002751 4 17 0 2.610337 2.304138 0.001681 5 17 0 -0.001270 0.446646 1.627668 6 17 0 -0.001405 0.444985 -1.627274 7 35 0 -2.765389 -1.508265 0.000998 8 35 0 2.771328 -1.502903 -0.000820 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5388020 0.2508448 0.1957171 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 826.0917692540 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= 702 LenP2D= 4229. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.46D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 -0.000019 0.000879 Ang= 0.10 deg. Keep R1 ints in memory in canonical form, NReq=31230093. 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) = -2352.41626542 A.U. after 8 cycles NFock= 8 Conv=0.23D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4229. 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 0.000160668 0.000147970 0.000107353 2 13 -0.000191796 -0.000122255 0.000029294 3 17 -0.000007486 -0.000043919 0.000000182 4 17 -0.000056644 0.000014502 -0.000086143 5 17 0.000006172 -0.000022788 0.000012523 6 17 -0.000019063 0.000005843 -0.000010279 7 35 0.000012108 -0.000010444 -0.000038966 8 35 0.000096041 0.000031092 -0.000013963 ------------------------------------------------------------------- Cartesian Forces: Max 0.000191796 RMS 0.000075836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000132970 RMS 0.000067924 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 DE= -1.26D-05 DEPred=-6.49D-06 R= 1.94D+00 TightC=F SS= 1.41D+00 RLast= 1.72D-02 DXNew= 1.4270D+00 5.1626D-02 Trust test= 1.94D+00 RLast= 1.72D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.02916 0.04251 0.05068 0.08050 0.11077 Eigenvalues --- 0.11332 0.13028 0.14625 0.15229 0.15561 Eigenvalues --- 0.17180 0.17970 0.18116 0.18257 0.22539 Eigenvalues --- 0.22942 0.27701 0.47181 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-4.80573876D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.35359 -0.43474 -0.01802 0.16407 -0.06489 Iteration 1 RMS(Cart)= 0.00138296 RMS(Int)= 0.00000464 Iteration 2 RMS(Cart)= 0.00000113 RMS(Int)= 0.00000454 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000454 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95677 -0.00001 0.00004 -0.00009 -0.00004 3.95673 R2 4.34113 0.00008 0.00073 0.00039 0.00112 4.34225 R3 4.34255 0.00007 0.00002 0.00035 0.00037 4.34292 R4 4.29887 -0.00003 -0.00029 0.00005 -0.00024 4.29863 R5 3.95657 0.00010 -0.00043 0.00048 0.00005 3.95662 R6 4.34243 0.00006 -0.00064 0.00043 -0.00022 4.34222 R7 4.34108 0.00007 0.00096 0.00031 0.00126 4.34234 R8 4.29875 -0.00005 0.00015 -0.00081 -0.00065 4.29809 A1 1.91912 -0.00006 -0.00089 -0.00029 -0.00119 1.91793 A2 1.91710 0.00004 0.00063 -0.00021 0.00042 1.91753 A3 2.12050 -0.00001 -0.00024 -0.00031 -0.00056 2.11994 A4 1.57427 -0.00011 -0.00117 0.00021 -0.00096 1.57331 A5 1.92813 0.00003 0.00027 0.00051 0.00078 1.92891 A6 1.92745 0.00008 0.00118 0.00024 0.00143 1.92888 A7 1.91538 0.00008 0.00069 0.00024 0.00093 1.91631 A8 1.91768 -0.00001 -0.00039 -0.00002 -0.00041 1.91727 A9 2.11860 0.00010 0.00113 0.00056 0.00168 2.12029 A10 1.57431 -0.00010 -0.00107 0.00021 -0.00086 1.57345 A11 1.93100 -0.00008 -0.00024 -0.00073 -0.00097 1.93003 A12 1.93019 -0.00005 -0.00072 -0.00038 -0.00111 1.92908 A13 1.56724 0.00010 0.00122 -0.00022 0.00100 1.56824 A14 1.56723 0.00010 0.00102 -0.00019 0.00083 1.56806 D1 -1.93003 0.00000 -0.00020 0.00008 -0.00012 -1.93014 D2 0.01159 0.00000 -0.00011 -0.00010 -0.00021 0.01138 D3 1.96569 0.00005 0.00075 0.00032 0.00106 1.96675 D4 1.93190 -0.00010 -0.00121 -0.00016 -0.00137 1.93052 D5 -0.01159 0.00000 0.00011 0.00010 0.00021 -0.01138 D6 -1.96632 0.00000 0.00010 -0.00057 -0.00046 -1.96678 D7 1.93012 -0.00004 -0.00062 0.00019 -0.00043 1.92969 D8 -0.01159 0.00000 0.00011 0.00010 0.00021 -0.01138 D9 -1.96911 0.00010 0.00138 0.00054 0.00191 -1.96719 D10 -1.92798 -0.00004 -0.00038 -0.00044 -0.00081 -1.92880 D11 0.01159 0.00000 -0.00011 -0.00010 -0.00021 0.01138 D12 1.96985 -0.00013 -0.00092 -0.00086 -0.00178 1.96807 Item Value Threshold Converged? Maximum Force 0.000133 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.003053 0.001800 NO RMS Displacement 0.001383 0.001200 NO Predicted change in Energy=-7.489116D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.896409 -1.471648 -0.110626 2 13 0 -3.846086 -2.783612 0.222543 3 17 0 -0.212635 -1.042498 -2.042552 4 17 0 -4.964836 -3.158249 -1.507153 5 17 0 -1.719242 -3.615604 -0.030867 6 17 0 -3.020474 -0.639858 0.168781 7 35 0 0.377364 -1.037740 1.723401 8 35 0 -4.655732 -3.274855 2.290462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245435 0.000000 3 Cl 2.093813 4.622132 0.000000 4 Cl 4.620283 2.093754 5.229385 0.000000 5 Cl 2.297818 2.297802 3.596890 3.594784 0.000000 6 Cl 2.298172 2.297870 3.596676 3.596052 3.253941 7 Br 2.274736 4.810215 3.811892 6.593340 3.757472 8 Br 4.811372 2.274453 6.595418 3.811958 3.758677 6 7 8 6 Cl 0.000000 7 Br 3.757719 0.000000 8 Br 3.757500 5.536994 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 -1.622882 0.459127 -0.000045 2 13 0 1.622553 0.459139 0.000148 3 17 0 -2.616160 2.302345 -0.001386 4 17 0 2.613224 2.303691 0.000888 5 17 0 -0.000249 0.446708 1.626878 6 17 0 0.000146 0.445414 -1.627063 7 35 0 -2.767698 -1.506534 0.000633 8 35 0 2.769296 -1.505070 -0.000339 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5387631 0.2507945 0.1956640 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 826.0175401960 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= 702 LenP2D= 4229. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.48D-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= 1.000000 -0.000023 0.000016 0.000370 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=31230093. 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) = -2352.41626652 A.U. after 7 cycles NFock= 7 Conv=0.41D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4229. 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 0.000033079 0.000053030 0.000052876 2 13 -0.000031509 0.000011124 -0.000030239 3 17 -0.000009189 -0.000010376 -0.000017085 4 17 -0.000048930 -0.000006074 -0.000037843 5 17 0.000045471 -0.000051336 0.000008848 6 17 0.000018164 0.000024667 -0.000010182 7 35 -0.000017015 -0.000008196 -0.000008330 8 35 0.000009929 -0.000012838 0.000041955 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053030 RMS 0.000029828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000058477 RMS 0.000025031 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 DE= -1.10D-06 DEPred=-7.49D-07 R= 1.47D+00 TightC=F SS= 1.41D+00 RLast= 5.34D-03 DXNew= 1.4270D+00 1.6033D-02 Trust test= 1.47D+00 RLast= 5.34D-03 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.02821 0.04285 0.04632 0.06444 0.10207 Eigenvalues --- 0.11660 0.13116 0.14671 0.15210 0.15558 Eigenvalues --- 0.17658 0.18065 0.18182 0.18817 0.22356 Eigenvalues --- 0.22874 0.26883 0.47178 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-5.93787462D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.23089 -0.15454 -0.21003 0.19607 -0.06238 Iteration 1 RMS(Cart)= 0.00048852 RMS(Int)= 0.00000084 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95673 0.00001 0.00002 0.00005 0.00007 3.95681 R2 4.34225 0.00003 0.00043 -0.00001 0.00042 4.34267 R3 4.34292 0.00000 0.00006 -0.00004 0.00002 4.34294 R4 4.29863 -0.00002 0.00002 -0.00021 -0.00019 4.29844 R5 3.95662 0.00006 0.00033 -0.00004 0.00028 3.95690 R6 4.34222 0.00005 0.00011 0.00016 0.00027 4.34249 R7 4.34234 0.00003 0.00056 -0.00007 0.00049 4.34284 R8 4.29809 0.00004 0.00013 0.00014 0.00027 4.29836 A1 1.91793 -0.00002 -0.00031 -0.00008 -0.00040 1.91754 A2 1.91753 0.00000 0.00012 -0.00011 0.00002 1.91754 A3 2.11994 0.00003 0.00017 0.00002 0.00020 2.12014 A4 1.57331 0.00001 -0.00012 0.00005 -0.00006 1.57325 A5 1.92891 -0.00001 -0.00012 0.00012 0.00000 1.92891 A6 1.92888 -0.00001 0.00017 0.00000 0.00017 1.92905 A7 1.91631 0.00004 0.00018 0.00021 0.00040 1.91671 A8 1.91727 0.00001 -0.00017 0.00013 -0.00004 1.91723 A9 2.12029 0.00001 0.00048 -0.00008 0.00040 2.12069 A10 1.57345 -0.00001 -0.00016 0.00002 -0.00014 1.57331 A11 1.93003 -0.00005 -0.00019 -0.00029 -0.00048 1.92955 A12 1.92908 -0.00001 -0.00032 0.00003 -0.00030 1.92879 A13 1.56824 -0.00001 0.00015 -0.00007 0.00008 1.56832 A14 1.56806 0.00001 0.00013 -0.00001 0.00012 1.56818 D1 -1.93014 0.00001 -0.00007 0.00000 -0.00007 -1.93022 D2 0.01138 0.00000 -0.00003 -0.00011 -0.00014 0.01124 D3 1.96675 0.00000 0.00009 -0.00007 0.00002 1.96677 D4 1.93052 -0.00003 -0.00033 0.00002 -0.00031 1.93021 D5 -0.01138 0.00000 0.00003 0.00011 0.00014 -0.01124 D6 -1.96678 0.00001 0.00019 -0.00004 0.00014 -1.96663 D7 1.92969 0.00001 -0.00019 0.00029 0.00010 1.92979 D8 -0.01138 0.00000 0.00003 0.00011 0.00014 -0.01124 D9 -1.96719 0.00001 0.00048 0.00011 0.00059 -1.96660 D10 -1.92880 -0.00004 -0.00014 -0.00037 -0.00051 -1.92930 D11 0.01138 0.00000 -0.00003 -0.00011 -0.00014 0.01124 D12 1.96807 -0.00005 -0.00035 -0.00041 -0.00076 1.96731 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.001668 0.001800 YES RMS Displacement 0.000489 0.001200 YES Predicted change in Energy=-8.897483D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.0938 -DE/DX = 0.0 ! ! R2 R(1,5) 2.2978 -DE/DX = 0.0 ! ! R3 R(1,6) 2.2982 -DE/DX = 0.0 ! ! R4 R(1,7) 2.2747 -DE/DX = 0.0 ! ! R5 R(2,4) 2.0938 -DE/DX = 0.0001 ! ! R6 R(2,5) 2.2978 -DE/DX = 0.0001 ! ! R7 R(2,6) 2.2979 -DE/DX = 0.0 ! ! R8 R(2,8) 2.2745 -DE/DX = 0.0 ! ! A1 A(3,1,5) 109.8894 -DE/DX = 0.0 ! ! A2 A(3,1,6) 109.8661 -DE/DX = 0.0 ! ! A3 A(3,1,7) 121.4637 -DE/DX = 0.0 ! ! A4 A(5,1,6) 90.1441 -DE/DX = 0.0 ! ! A5 A(5,1,7) 110.5186 -DE/DX = 0.0 ! ! A6 A(6,1,7) 110.5167 -DE/DX = 0.0 ! ! A7 A(4,2,5) 109.7963 -DE/DX = 0.0 ! ! A8 A(4,2,6) 109.8515 -DE/DX = 0.0 ! ! A9 A(4,2,8) 121.4835 -DE/DX = 0.0 ! ! A10 A(5,2,6) 90.1521 -DE/DX = 0.0 ! ! A11 A(5,2,8) 110.5825 -DE/DX = 0.0 ! ! A12 A(6,2,8) 110.5282 -DE/DX = 0.0 ! ! A13 A(1,5,2) 89.8534 -DE/DX = 0.0 ! ! A14 A(1,6,2) 89.8429 -DE/DX = 0.0 ! ! D1 D(3,1,5,2) -110.5891 -DE/DX = 0.0 ! ! D2 D(6,1,5,2) 0.6518 -DE/DX = 0.0 ! ! D3 D(7,1,5,2) 112.6863 -DE/DX = 0.0 ! ! D4 D(3,1,6,2) 110.6108 -DE/DX = 0.0 ! ! D5 D(5,1,6,2) -0.6518 -DE/DX = 0.0 ! ! D6 D(7,1,6,2) -112.6881 -DE/DX = 0.0 ! ! D7 D(4,2,5,1) 110.5631 -DE/DX = 0.0 ! ! D8 D(6,2,5,1) -0.6519 -DE/DX = 0.0 ! ! D9 D(8,2,5,1) -112.7119 -DE/DX = 0.0 ! ! D10 D(4,2,6,1) -110.5119 -DE/DX = 0.0 ! ! D11 D(5,2,6,1) 0.6518 -DE/DX = 0.0 ! ! D12 D(8,2,6,1) 112.7619 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.896409 -1.471648 -0.110626 2 13 0 -3.846086 -2.783612 0.222543 3 17 0 -0.212635 -1.042498 -2.042552 4 17 0 -4.964836 -3.158249 -1.507153 5 17 0 -1.719242 -3.615604 -0.030867 6 17 0 -3.020474 -0.639858 0.168781 7 35 0 0.377364 -1.037740 1.723401 8 35 0 -4.655732 -3.274855 2.290462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245435 0.000000 3 Cl 2.093813 4.622132 0.000000 4 Cl 4.620283 2.093754 5.229385 0.000000 5 Cl 2.297818 2.297802 3.596890 3.594784 0.000000 6 Cl 2.298172 2.297870 3.596676 3.596052 3.253941 7 Br 2.274736 4.810215 3.811892 6.593340 3.757472 8 Br 4.811372 2.274453 6.595418 3.811958 3.758677 6 7 8 6 Cl 0.000000 7 Br 3.757719 0.000000 8 Br 3.757500 5.536994 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 -1.622882 0.459127 -0.000045 2 13 0 1.622553 0.459139 0.000148 3 17 0 -2.616160 2.302345 -0.001386 4 17 0 2.613224 2.303691 0.000888 5 17 0 -0.000249 0.446708 1.626878 6 17 0 0.000146 0.445414 -1.627063 7 35 0 -2.767698 -1.506534 0.000633 8 35 0 2.769296 -1.505070 -0.000339 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5387631 0.2507945 0.1956640 ********************************************************************** 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 -- -101.59185-101.59181-101.53726-101.53720 -56.16348 Alpha occ. eigenvalues -- -56.16343 -9.52758 -9.52751 -9.47101 -9.47095 Alpha occ. eigenvalues -- -7.28556 -7.28552 -7.28468 -7.28464 -7.28125 Alpha occ. eigenvalues -- -7.28119 -7.23063 -7.23058 -7.22597 -7.22592 Alpha occ. eigenvalues -- -7.22575 -7.22570 -4.25131 -4.25128 -2.80531 Alpha occ. eigenvalues -- -2.80528 -2.80451 -2.80447 -2.80281 -2.80277 Alpha occ. eigenvalues -- -0.91071 -0.88779 -0.83719 -0.83563 -0.78017 Alpha occ. eigenvalues -- -0.77943 -0.51126 -0.50849 -0.46396 -0.43582 Alpha occ. eigenvalues -- -0.42580 -0.41239 -0.41202 -0.40144 -0.38667 Alpha occ. eigenvalues -- -0.37260 -0.35481 -0.35257 -0.35064 -0.34939 Alpha occ. eigenvalues -- -0.32296 -0.32278 -0.31975 -0.31903 Alpha virt. eigenvalues -- -0.06378 -0.04766 -0.03207 0.01413 0.01959 Alpha virt. eigenvalues -- 0.02807 0.03031 0.05132 0.08362 0.11547 Alpha virt. eigenvalues -- 0.13384 0.14618 0.14934 0.17133 0.18200 Alpha virt. eigenvalues -- 0.19672 0.27897 0.32832 0.32998 0.33495 Alpha virt. eigenvalues -- 0.33676 0.34872 0.37516 0.37697 0.37837 Alpha virt. eigenvalues -- 0.40929 0.43205 0.43770 0.47846 0.47932 Alpha virt. eigenvalues -- 0.50579 0.51278 0.52098 0.53711 0.54159 Alpha virt. eigenvalues -- 0.54411 0.55264 0.55287 0.58696 0.61766 Alpha virt. eigenvalues -- 0.61976 0.63096 0.64152 0.65058 0.65096 Alpha virt. eigenvalues -- 0.66731 0.69163 0.74090 0.79902 0.80698 Alpha virt. eigenvalues -- 0.81572 0.84441 0.84532 0.85547 0.85676 Alpha virt. eigenvalues -- 0.85777 0.86029 0.89710 0.95226 0.95332 Alpha virt. eigenvalues -- 0.97356 0.97558 1.05753 1.06523 1.09209 Alpha virt. eigenvalues -- 1.14477 1.25505 1.25859 19.15825 19.51488 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.290054 -0.043775 0.420060 -0.004522 0.199141 0.199037 2 Al -0.043775 11.290106 -0.004535 0.420085 0.199092 0.199126 3 Cl 0.420060 -0.004535 16.823524 0.000022 -0.018384 -0.018396 4 Cl -0.004522 0.420085 0.000022 16.823694 -0.018484 -0.018428 5 Cl 0.199141 0.199092 -0.018384 -0.018484 16.883746 -0.050111 6 Cl 0.199037 0.199126 -0.018396 -0.018428 -0.050111 16.884002 7 Br 0.449417 -0.002351 -0.017314 -0.000003 -0.018077 -0.018067 8 Br -0.002363 0.449530 -0.000003 -0.017300 -0.018016 -0.018072 7 8 1 Al 0.449417 -0.002363 2 Al -0.002351 0.449530 3 Cl -0.017314 -0.000003 4 Cl -0.000003 -0.017300 5 Cl -0.018077 -0.018016 6 Cl -0.018067 -0.018072 7 Br 6.755331 0.000005 8 Br 0.000005 6.754920 Mulliken charges: 1 1 Al 0.492951 2 Al 0.492723 3 Cl -0.184973 4 Cl -0.185064 5 Cl -0.158907 6 Cl -0.159091 7 Br -0.148939 8 Br -0.148700 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.492951 2 Al 0.492723 3 Cl -0.184973 4 Cl -0.185064 5 Cl -0.158907 6 Cl -0.159091 7 Br -0.148939 8 Br -0.148700 Electronic spatial extent (au): = 2828.7608 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0012 Y= 0.1580 Z= 0.0016 Tot= 0.1580 Quadrupole moment (field-independent basis, Debye-Ang): XX= -116.8821 YY= -114.5159 ZZ= -102.9033 XY= -0.0097 XZ= -0.0027 YZ= 0.0021 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4483 YY= -3.0821 ZZ= 8.5304 XY= -0.0097 XZ= -0.0027 YZ= 0.0021 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0831 YYY= -114.9082 ZZZ= 0.0144 XYY= 0.0171 XXY= -37.7130 XXZ= 0.0047 XZZ= 0.0192 YZZ= -32.6701 YYZ= 0.0045 XYZ= -0.0110 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3100.6452 YYYY= -1426.3793 ZZZZ= -521.2105 XXXY= -0.0144 XXXZ= -0.1137 YYYX= -0.0088 YYYZ= -0.0118 ZZZX= -0.0878 ZZZY= -0.0016 XXYY= -767.8628 XXZZ= -573.2470 YYZZ= -330.1820 XXYZ= 0.0074 YYXZ= -0.0431 ZZXY= 0.0111 N-N= 8.260175401960D+02 E-N=-7.235462067859D+03 KE= 2.329924050559D+03 1\1\GINC-CX1-6-1-1\FOpt\RB3LYP\Gen\Al2Br2Cl4\SCAN-USER-1\20-Oct-2014\0 \\# opt b3lyp/gen geom=connectivity pseudo=read gfinput\\Al2Cl4Br2 Dim er with cis Bromides Optimisation\\0,1\Al,-0.8964085959,-1.4716475984, -0.1106260391\Al,-3.8460862216,-2.7836118056,0.2225433436\Cl,-0.212635 1557,-1.0424984025,-2.0425521733\Cl,-4.9648358023,-3.1582489019,-1.507 1532802\Cl,-1.7192423876,-3.6156044733,-0.0308665681\Cl,-3.0204740943, -0.6398581073,0.1687814576\Br,0.3773638678,-1.0377402665,1.7234007086\ Br,-4.6557323706,-3.2748546045,2.290462321\\Version=ES64L-G09RevD.01\S tate=1-A\HF=-2352.4162665\RMSD=4.133e-09\RMSF=2.983e-05\Dipole=-0.0075 395,0.0001471,-0.0617127\Quadrupole=-2.3647606,4.6410314,-2.2762709,-3 .8047551,-0.0535012,0.5529026\PG=C01 [X(Al2Br2Cl4)]\\@ The number of Unix installations has grown to 10, with more expected. -- The Unix Programmer's Manual, 2nd Edition, June, 1972. Job cpu time: 0 days 0 hours 7 minutes 2.2 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 20 14:20:09 2014.