Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/88982/Gau-7490.inp" -scrdir="/home/scan-user-1/run/88982/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 7491. 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 3-Mar-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6627191.cx1b/rwf ----------------------------------------------------------------- # opt=maxcycle=50 b3lyp/gen geom=connectivity gfinput pseudo=read ----------------------------------------------------------------- 1/6=50,14=-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; 1/6=50,14=-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; 1/6=50,14=-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; -------------- Al2Br2Cl4_CN_1 -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Cl 2.40997 3.05965 -1.3854 Al 1.71198 2.16198 -0.04204 Al 0.10302 0.14452 0.18718 Cl 1.98493 0.27291 -0.11289 Cl -0.19174 2.01242 -0.08147 Br -0.45099 -0.58856 2.39349 Br 2.53696 3.158 1.9678 Cl -0.98698 -1.19363 -1.2407 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.76 estimate D2E/DX2 ! ! R2 R(2,4) 1.91 estimate D2E/DX2 ! ! R3 R(2,5) 1.91 estimate D2E/DX2 ! ! R4 R(2,7) 2.39 estimate D2E/DX2 ! ! R5 R(3,4) 1.91 estimate D2E/DX2 ! ! R6 R(3,5) 1.91 estimate D2E/DX2 ! ! R7 R(3,6) 2.39 estimate D2E/DX2 ! ! R8 R(3,8) 2.24 estimate D2E/DX2 ! ! A1 A(1,2,4) 114.8006 estimate D2E/DX2 ! ! A2 A(1,2,5) 114.8006 estimate D2E/DX2 ! ! A3 A(1,2,7) 107.0029 estimate D2E/DX2 ! ! A4 A(4,2,5) 93.6819 estimate D2E/DX2 ! ! A5 A(4,2,7) 113.2061 estimate D2E/DX2 ! ! A6 A(5,2,7) 113.2061 estimate D2E/DX2 ! ! A7 A(4,3,5) 93.6819 estimate D2E/DX2 ! ! A8 A(4,3,6) 113.2061 estimate D2E/DX2 ! ! A9 A(4,3,8) 114.8006 estimate D2E/DX2 ! ! A10 A(5,3,6) 113.2061 estimate D2E/DX2 ! ! A11 A(5,3,8) 114.8006 estimate D2E/DX2 ! ! A12 A(6,3,8) 107.0029 estimate D2E/DX2 ! ! A13 A(2,4,3) 85.4033 estimate D2E/DX2 ! ! A14 A(2,5,3) 85.4033 estimate D2E/DX2 ! ! D1 D(1,2,4,3) -129.7474 estimate D2E/DX2 ! ! D2 D(5,2,4,3) -10.2246 estimate D2E/DX2 ! ! D3 D(7,2,4,3) 106.9821 estimate D2E/DX2 ! ! D4 D(1,2,5,3) 129.7474 estimate D2E/DX2 ! ! D5 D(4,2,5,3) 10.2246 estimate D2E/DX2 ! ! D6 D(7,2,5,3) -106.9821 estimate D2E/DX2 ! ! D7 D(5,3,4,2) 10.2246 estimate D2E/DX2 ! ! D8 D(6,3,4,2) -106.9821 estimate D2E/DX2 ! ! D9 D(8,3,4,2) 129.7474 estimate D2E/DX2 ! ! D10 D(4,3,5,2) -10.2246 estimate D2E/DX2 ! ! D11 D(6,3,5,2) 106.9821 estimate D2E/DX2 ! ! D12 D(8,3,5,2) -129.7474 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 50 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 2.409969 3.059647 -1.385400 2 13 0 1.711982 2.161984 -0.042040 3 13 0 0.103019 0.144520 0.187184 4 17 0 1.984925 0.272915 -0.112886 5 17 0 -0.191744 2.012416 -0.081473 6 35 0 -0.450987 -0.588560 2.393487 7 35 0 2.536959 3.157998 1.967804 8 17 0 -0.986982 -1.193633 -1.240698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Al 1.760000 0.000000 3 Al 4.036460 2.590651 0.000000 4 Cl 3.092867 1.910000 1.910000 0.000000 5 Cl 3.092867 1.910000 1.910000 2.786529 0.000000 6 Br 5.981176 4.263299 2.390000 3.599682 3.599682 7 Br 3.357048 2.390000 4.263299 3.599682 3.599682 8 Cl 5.445237 4.470051 2.240000 3.500708 3.500708 6 7 8 6 Br 0.000000 7 Br 4.810999 0.000000 8 Cl 3.722997 6.453629 0.000000 Stoichiometry Al2Br2Cl4 Framework group CS[SG(Al2Br2Cl2),X(Cl2)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 2.760715 -1.528594 0.000000 2 13 0 1.100458 -0.944519 0.000000 3 13 0 -0.032645 1.385191 0.000000 4 17 0 0.687170 0.294879 -1.393264 5 17 0 0.687170 0.294879 1.393264 6 35 0 -2.421542 1.457822 0.000000 7 35 0 -0.317299 -2.868595 0.000000 8 17 0 0.687170 3.506385 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6024645 0.3041573 0.2267392 General basis read from cards: (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 17 No pseudopotential on this center. 2 13 No pseudopotential on this center. 3 13 No pseudopotential on this center. 4 17 No pseudopotential on this center. 5 17 No pseudopotential on this center. 6 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 7 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 17 No pseudopotential on this center. ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.1398310000D+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 0.1398310000D+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 **** 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 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 7 0 S 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 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 **** There are 87 symmetry adapted cartesian basis functions of A' symmetry. There are 43 symmetry adapted cartesian basis functions of A" symmetry. There are 82 symmetry adapted basis functions of A' symmetry. There are 42 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 916.6755769956 Hartrees. NAtoms= 8 NActive= 8 NUniq= 7 SFac= 1.31D+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. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 704 LenP2D= 4382. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 3.11D-03 NBF= 82 42 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 82 42 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. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') Virtual (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=45328820. 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) = -2352.17478341 A.U. after 13 cycles NFock= 13 Conv=0.44D-08 -V/T= 2.0084 ********************************************************************** 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 -- -101.62660-101.62659-101.54396-101.51988 -56.15320 Alpha occ. eigenvalues -- -56.11875 -9.57574 -9.57571 -9.48825 -9.45164 Alpha occ. eigenvalues -- -7.33215 -7.33214 -7.33178 -7.33176 -7.32850 Alpha occ. eigenvalues -- -7.32846 -7.24637 -7.24267 -7.24224 -7.21150 Alpha occ. eigenvalues -- -7.20678 -7.20652 -4.25461 -4.23735 -2.80897 Alpha occ. eigenvalues -- -2.80810 -2.80415 -2.79211 -2.78950 -2.78629 Alpha occ. eigenvalues -- -1.03091 -0.97178 -0.89085 -0.80887 -0.75252 Alpha occ. eigenvalues -- -0.74566 -0.59621 -0.58702 -0.54870 -0.51919 Alpha occ. eigenvalues -- -0.47787 -0.46298 -0.45439 -0.40328 -0.39930 Alpha occ. eigenvalues -- -0.39404 -0.35546 -0.34207 -0.33192 -0.32906 Alpha occ. eigenvalues -- -0.30090 -0.29595 -0.29571 -0.28862 Alpha virt. eigenvalues -- -0.03670 -0.00326 0.00142 0.01148 0.02120 Alpha virt. eigenvalues -- 0.03763 0.04283 0.05956 0.09405 0.10523 Alpha virt. eigenvalues -- 0.12437 0.13288 0.13609 0.15332 0.20038 Alpha virt. eigenvalues -- 0.20324 0.26444 0.26626 0.27359 0.27867 Alpha virt. eigenvalues -- 0.29469 0.31870 0.35127 0.35133 0.36629 Alpha virt. eigenvalues -- 0.40371 0.42981 0.44255 0.46112 0.46153 Alpha virt. eigenvalues -- 0.48012 0.48877 0.53821 0.54075 0.56116 Alpha virt. eigenvalues -- 0.57848 0.59003 0.61475 0.61739 0.63028 Alpha virt. eigenvalues -- 0.64105 0.65542 0.65790 0.66722 0.67065 Alpha virt. eigenvalues -- 0.70143 0.73075 0.78734 0.80133 0.82715 Alpha virt. eigenvalues -- 0.82800 0.83669 0.86905 0.88185 0.88494 Alpha virt. eigenvalues -- 0.88578 0.92636 0.97052 0.98899 1.03929 Alpha virt. eigenvalues -- 1.10149 1.10452 1.16027 1.22921 1.24285 Alpha virt. eigenvalues -- 1.27842 1.38821 1.49031 19.24090 19.45213 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cl 16.514100 0.547654 -0.010240 -0.039274 -0.039274 -0.000022 2 Al 0.547654 11.863078 -0.205061 0.271180 0.271180 -0.013860 3 Al -0.010240 -0.205061 11.732420 0.271511 0.271511 0.443758 4 Cl -0.039274 0.271180 0.271511 16.283737 -0.083795 -0.021757 5 Cl -0.039274 0.271180 0.271511 -0.083795 16.283737 -0.021757 6 Br -0.000022 -0.013860 0.443758 -0.021757 -0.021757 6.857071 7 Br -0.048400 0.451315 -0.012862 -0.021491 -0.021491 -0.000464 8 Cl 0.000053 -0.015299 0.396002 -0.020019 -0.020019 -0.026936 7 8 1 Cl -0.048400 0.000053 2 Al 0.451315 -0.015299 3 Al -0.012862 0.396002 4 Cl -0.021491 -0.020019 5 Cl -0.021491 -0.020019 6 Br -0.000464 -0.026936 7 Br 6.897959 -0.000009 8 Cl -0.000009 16.963628 Mulliken charges: 1 1 Cl 0.075404 2 Al -0.170186 3 Al 0.112961 4 Cl 0.359907 5 Cl 0.359907 6 Br -0.216034 7 Br -0.244558 8 Cl -0.277401 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl 0.075404 2 Al -0.170186 3 Al 0.112961 4 Cl 0.359907 5 Cl 0.359907 6 Br -0.216034 7 Br -0.244558 8 Cl -0.277401 Electronic spatial extent (au): = 2526.3829 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.6337 Y= -0.0765 Z= 0.0000 Tot= 3.6345 Quadrupole moment (field-independent basis, Debye-Ang): XX= -110.3170 YY= -127.2208 ZZ= -96.7291 XY= 0.6654 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1053 YY= -15.7985 ZZ= 14.6932 XY= 0.6654 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -75.8257 YYY= -68.2342 ZZZ= 0.0000 XYY= -28.9398 XXY= -25.2899 XXZ= 0.0000 XZZ= -22.0112 YZZ= -14.7709 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1451.6831 YYYY= -2668.9594 ZZZZ= -382.7516 XXXY= 221.8275 XXXZ= 0.0000 YYYX= 199.3276 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -669.7002 XXZZ= -304.8044 YYZZ= -475.7782 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 67.3642 N-N= 9.166755769956D+02 E-N=-7.417034268442D+03 KE= 2.332608547912D+03 Symmetry A' KE= 1.737271763369D+03 Symmetry A" KE= 5.953367845432D+02 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 704 LenP2D= 4382. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.095183946 0.122590303 -0.192980272 2 13 0.047469815 0.055872719 0.195317073 3 13 -0.144473459 -0.181573492 0.043816144 4 17 0.162302092 -0.142785530 -0.021991535 5 17 -0.175405147 0.127095695 -0.017117910 6 35 0.006028219 0.007831305 -0.015953006 7 35 -0.008076585 -0.010007810 -0.005458254 8 17 0.016971119 0.020976809 0.014367759 ------------------------------------------------------------------- Cartesian Forces: Max 0.195317073 RMS 0.103385092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.247572663 RMS 0.067148590 Search for a local minimum. Step number 1 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.05324 0.08882 0.08882 0.11599 0.16471 Eigenvalues --- 0.16901 0.16902 0.17088 0.17108 0.17110 Eigenvalues --- 0.17166 0.17806 0.25000 0.42611 0.44650 Eigenvalues --- 0.47154 0.47350 0.87115 RFO step: Lambda=-1.97546771D-01 EMin= 5.32379542D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.579 Iteration 1 RMS(Cart)= 0.04867391 RMS(Int)= 0.00017042 Iteration 2 RMS(Cart)= 0.00018968 RMS(Int)= 0.00004779 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004779 ClnCor: largest displacement from symmetrization is 2.29D-11 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32592 0.24757 0.00000 0.13404 0.13404 3.45995 R2 3.60938 0.15460 0.00000 0.13365 0.13369 3.74306 R3 3.60938 0.15460 0.00000 0.13365 0.13369 3.74306 R4 4.51645 -0.01155 0.00000 -0.02334 -0.02334 4.49311 R5 3.60938 0.14501 0.00000 0.12468 0.12464 3.73402 R6 3.60938 0.14501 0.00000 0.12468 0.12464 3.73402 R7 4.51645 -0.01852 0.00000 -0.03743 -0.03743 4.47902 R8 4.23299 -0.02995 0.00000 -0.04704 -0.04704 4.18595 A1 2.00365 0.00119 0.00000 0.00176 0.00173 2.00538 A2 2.00365 0.00119 0.00000 0.00176 0.00173 2.00538 A3 1.86755 0.01309 0.00000 0.02063 0.02065 1.88821 A4 1.63506 -0.00533 0.00000 -0.00685 -0.00681 1.62825 A5 1.97582 -0.00662 0.00000 -0.01106 -0.01118 1.96464 A6 1.97582 -0.00662 0.00000 -0.01106 -0.01118 1.96464 A7 1.63506 0.00034 0.00000 -0.00155 -0.00167 1.63339 A8 1.97582 -0.00280 0.00000 -0.00339 -0.00336 1.97246 A9 2.00365 -0.00292 0.00000 -0.00446 -0.00445 1.99920 A10 1.97582 -0.00280 0.00000 -0.00339 -0.00336 1.97246 A11 2.00365 -0.00292 0.00000 -0.00446 -0.00445 1.99920 A12 1.86755 0.00925 0.00000 0.01428 0.01429 1.88184 A13 1.49057 0.00313 0.00000 0.00542 0.00543 1.49600 A14 1.49057 0.00313 0.00000 0.00542 0.00543 1.49600 D1 -2.26452 0.00510 0.00000 0.00832 0.00829 -2.25623 D2 -0.17845 0.00384 0.00000 0.00705 0.00700 -0.17145 D3 1.86719 -0.00830 0.00000 -0.01218 -0.01209 1.85510 D4 2.26452 -0.00510 0.00000 -0.00832 -0.00829 2.25623 D5 0.17845 -0.00384 0.00000 -0.00705 -0.00700 0.17145 D6 -1.86719 0.00830 0.00000 0.01218 0.01209 -1.85510 D7 0.17845 -0.00329 0.00000 -0.00654 -0.00653 0.17193 D8 -1.86719 0.00051 0.00000 -0.00093 -0.00092 -1.86811 D9 2.26452 -0.00745 0.00000 -0.01405 -0.01405 2.25047 D10 -0.17845 0.00329 0.00000 0.00654 0.00653 -0.17193 D11 1.86719 -0.00051 0.00000 0.00093 0.00092 1.86811 D12 -2.26452 0.00745 0.00000 0.01405 0.01405 -2.25047 Item Value Threshold Converged? Maximum Force 0.247573 0.000450 NO RMS Force 0.067149 0.000300 NO Maximum Displacement 0.119331 0.001800 NO RMS Displacement 0.048720 0.001200 NO Predicted change in Energy=-9.022104D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 2.459568 3.122794 -1.445390 2 13 0 1.739741 2.196674 -0.039526 3 13 0 0.068586 0.101148 0.202948 4 17 0 2.015970 0.236324 -0.103368 5 17 0 -0.234103 2.034487 -0.070896 6 35 0 -0.476927 -0.621021 2.393545 7 35 0 2.543619 3.166162 1.977176 8 17 0 -0.999312 -1.209281 -1.228512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Al 1.830929 0.000000 3 Al 4.190962 2.691242 0.000000 4 Cl 3.213956 1.980745 1.975958 0.000000 5 Cl 3.213956 1.980745 1.975958 2.880498 0.000000 6 Br 6.113638 4.332766 2.370195 3.630999 3.630999 7 Br 3.423872 2.377649 4.320646 3.631945 3.631945 8 Cl 5.547771 4.529529 2.215110 3.528123 3.528123 6 7 8 6 Br 0.000000 7 Br 4.862079 0.000000 8 Cl 3.706513 6.478681 0.000000 Stoichiometry Al2Br2Cl4 Framework group CS[SG(Al2Br2Cl2),X(Cl2)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 2.844170 -1.590121 0.000000 2 13 0 1.113809 -0.991665 0.000000 3 13 0 -0.062850 1.428719 0.000000 4 17 0 0.676707 0.295958 -1.440249 5 17 0 0.676707 0.295958 1.440249 6 35 0 -2.432024 1.498301 0.000000 7 35 0 -0.325845 -2.883916 0.000000 8 17 0 0.676707 3.516724 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5911457 0.2945493 0.2216051 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 87 symmetry adapted cartesian basis functions of A' symmetry. There are 43 symmetry adapted cartesian basis functions of A" symmetry. There are 82 symmetry adapted basis functions of A' symmetry. There are 42 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 895.5264994251 Hartrees. NAtoms= 8 NActive= 8 NUniq= 7 SFac= 1.31D+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. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 700 LenP2D= 4345. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 3.70D-03 NBF= 82 42 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 82 42 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001640 Ang= 0.19 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") 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 symmetry-blocked form, NReq=45328820. 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) = -2352.27066920 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0088 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 700 LenP2D= 4345. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.061148933 0.078869596 -0.130290265 2 13 0.039723678 0.047271867 0.134845091 3 13 -0.106902436 -0.134327716 0.030942476 4 17 0.112756543 -0.097041215 -0.015529830 5 17 -0.119760909 0.088776818 -0.012174252 6 35 0.005540258 0.007174010 -0.013366907 7 35 -0.007525078 -0.009296853 -0.006612586 8 17 0.015019010 0.018573493 0.012186271 ------------------------------------------------------------------- Cartesian Forces: Max 0.134845091 RMS 0.072247132 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.163978731 RMS 0.046009498 Search for a local minimum. Step number 2 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -9.59D-02 DEPred=-9.02D-02 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 3.02D-01 DXNew= 5.0454D-01 9.0502D-01 Trust test= 1.06D+00 RLast= 3.02D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.07397645 RMS(Int)= 0.02326605 Iteration 2 RMS(Cart)= 0.02504053 RMS(Int)= 0.00027453 Iteration 3 RMS(Cart)= 0.00001586 RMS(Int)= 0.00027433 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00027433 ClnCor: largest displacement from symmetrization is 4.31D-11 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.45995 0.16398 0.26807 0.00000 0.26807 3.72803 R2 3.74306 0.10637 0.26738 0.00000 0.26758 4.01065 R3 3.74306 0.10637 0.26738 0.00000 0.26758 4.01065 R4 4.49311 -0.01195 -0.04668 0.00000 -0.04668 4.44642 R5 3.73402 0.10182 0.24928 0.00000 0.24907 3.98309 R6 3.73402 0.10182 0.24928 0.00000 0.24907 3.98309 R7 4.47902 -0.01581 -0.07485 0.00000 -0.07485 4.40417 R8 4.18595 -0.02611 -0.09407 0.00000 -0.09407 4.09188 A1 2.00538 -0.00082 0.00347 0.00000 0.00331 2.00869 A2 2.00538 -0.00082 0.00347 0.00000 0.00331 2.00869 A3 1.88821 0.01251 0.04130 0.00000 0.04140 1.92960 A4 1.62825 -0.00425 -0.01362 0.00000 -0.01338 1.61487 A5 1.96464 -0.00485 -0.02236 0.00000 -0.02304 1.94160 A6 1.96464 -0.00485 -0.02236 0.00000 -0.02304 1.94160 A7 1.63339 -0.00183 -0.00334 0.00000 -0.00400 1.62939 A8 1.97246 -0.00192 -0.00673 0.00000 -0.00660 1.96585 A9 1.99920 -0.00291 -0.00890 0.00000 -0.00888 1.99032 A10 1.97246 -0.00192 -0.00673 0.00000 -0.00660 1.96585 A11 1.99920 -0.00291 -0.00890 0.00000 -0.00888 1.99032 A12 1.88184 0.00943 0.02857 0.00000 0.02859 1.91043 A13 1.49600 0.00339 0.01085 0.00000 0.01090 1.50689 A14 1.49600 0.00339 0.01085 0.00000 0.01090 1.50689 D1 -2.25623 0.00577 0.01657 0.00000 0.01641 -2.23982 D2 -0.17145 0.00215 0.01400 0.00000 0.01373 -0.15772 D3 1.85510 -0.00664 -0.02418 0.00000 -0.02361 1.83150 D4 2.25623 -0.00577 -0.01657 0.00000 -0.01641 2.23982 D5 0.17145 -0.00215 -0.01400 0.00000 -0.01373 0.15772 D6 -1.85510 0.00664 0.02418 0.00000 0.02361 -1.83150 D7 0.17193 -0.00193 -0.01306 0.00000 -0.01299 0.15894 D8 -1.86811 0.00170 -0.00183 0.00000 -0.00175 -1.86986 D9 2.25047 -0.00724 -0.02811 0.00000 -0.02812 2.22235 D10 -0.17193 0.00193 0.01306 0.00000 0.01299 -0.15894 D11 1.86811 -0.00170 0.00183 0.00000 0.00175 1.86986 D12 -2.25047 0.00724 0.02811 0.00000 0.02812 -2.22235 Item Value Threshold Converged? Maximum Force 0.163979 0.000450 NO RMS Force 0.046009 0.000300 NO Maximum Displacement 0.238268 0.001800 NO RMS Displacement 0.097713 0.001200 NO Predicted change in Energy=-8.748182D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 2.558584 3.248880 -1.566404 2 13 0 1.796062 2.267060 -0.034581 3 13 0 -0.000512 0.014120 0.234239 4 17 0 2.077802 0.164063 -0.083237 5 17 0 -0.317847 2.078564 -0.048664 6 35 0 -0.529830 -0.687206 2.392848 7 35 0 2.556941 3.182509 1.995043 8 17 0 -1.024059 -1.240703 -1.203266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Al 1.972787 0.000000 3 Al 4.500550 2.894077 0.000000 4 Cl 3.456448 2.122344 2.107762 0.000000 5 Cl 3.456448 2.122344 2.107762 3.066862 0.000000 6 Br 6.380184 4.475475 2.330586 3.695322 3.695322 7 Br 3.562065 2.352946 4.436179 3.695922 3.695922 8 Cl 5.755307 4.650087 2.165329 3.584602 3.584602 6 7 8 6 Br 0.000000 7 Br 4.965995 0.000000 8 Cl 3.671873 6.528211 0.000000 Stoichiometry Al2Br2Cl4 Framework group CS[SG(Al2Br2Cl2),X(Cl2)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 3.011239 -1.713675 0.000000 2 13 0 1.140459 -1.087519 0.000000 3 13 0 -0.122811 1.516291 0.000000 4 17 0 0.654876 0.297089 -1.533431 5 17 0 0.654876 0.297089 1.533431 6 35 0 -2.452502 1.580909 0.000000 7 35 0 -0.342332 -2.914453 0.000000 8 17 0 0.654876 3.537145 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5697451 0.2761644 0.2116225 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 87 symmetry adapted cartesian basis functions of A' symmetry. There are 43 symmetry adapted cartesian basis functions of A" symmetry. There are 82 symmetry adapted basis functions of A' symmetry. There are 42 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 857.2262826600 Hartrees. NAtoms= 8 NActive= 8 NUniq= 7 SFac= 1.31D+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. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 700 LenP2D= 4301. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.23D-03 NBF= 82 42 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 82 42 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000000 0.000000 0.003224 Ang= 0.37 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") 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 symmetry-blocked form, NReq=45328820. 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) = -2352.37680730 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0093 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 700 LenP2D= 4301. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.017539028 0.022783218 -0.046311777 2 13 0.026529720 0.032209928 0.054666429 3 13 -0.053025850 -0.066603389 0.013909747 4 17 0.045576997 -0.036021933 -0.007402354 5 17 -0.045304449 0.036606643 -0.006090797 6 35 0.004400183 0.005638522 -0.007336942 7 35 -0.006205940 -0.007622686 -0.007914219 8 17 0.010490310 0.013009697 0.006479913 ------------------------------------------------------------------- Cartesian Forces: Max 0.066603389 RMS 0.030677918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.054082363 RMS 0.018110963 Search for a local minimum. Step number 3 out of a maximum of 50 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 0.870 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 1.44931. Iteration 1 RMS(Cart)= 0.07536387 RMS(Int)= 0.06797357 Iteration 2 RMS(Cart)= 0.07297632 RMS(Int)= 0.00059993 Iteration 3 RMS(Cart)= 0.00009570 RMS(Int)= 0.00059734 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00059734 ClnCor: largest displacement from symmetrization is 1.39D-09 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.72803 0.05408 0.38852 0.00000 0.38852 4.11655 R2 4.01065 0.04163 0.38781 0.00000 0.38819 4.39884 R3 4.01065 0.04163 0.38781 0.00000 0.38819 4.39884 R4 4.44642 -0.01181 -0.06765 0.00000 -0.06765 4.37877 R5 3.98309 0.04300 0.36099 0.00000 0.36060 4.34370 R6 3.98309 0.04300 0.36099 0.00000 0.36060 4.34370 R7 4.40417 -0.00949 -0.10848 0.00000 -0.10848 4.29569 R8 4.09188 -0.01680 -0.13634 0.00000 -0.13634 3.95554 A1 2.00869 -0.00312 0.00479 0.00000 0.00445 2.01314 A2 2.00869 -0.00312 0.00479 0.00000 0.00445 2.01314 A3 1.92960 0.01064 0.06000 0.00000 0.06020 1.98980 A4 1.61487 -0.00343 -0.01938 0.00000 -0.01890 1.59598 A5 1.94160 -0.00188 -0.03339 0.00000 -0.03487 1.90673 A6 1.94160 -0.00188 -0.03339 0.00000 -0.03487 1.90673 A7 1.62939 -0.00436 -0.00580 0.00000 -0.00720 1.62219 A8 1.96585 -0.00094 -0.00957 0.00000 -0.00931 1.95654 A9 1.99032 -0.00310 -0.01287 0.00000 -0.01289 1.97743 A10 1.96585 -0.00094 -0.00957 0.00000 -0.00931 1.95654 A11 1.99032 -0.00310 -0.01287 0.00000 -0.01289 1.97743 A12 1.91043 0.00993 0.04143 0.00000 0.04147 1.95190 A13 1.50689 0.00388 0.01580 0.00000 0.01588 1.52278 A14 1.50689 0.00388 0.01580 0.00000 0.01588 1.52278 D1 -2.23982 0.00637 0.02378 0.00000 0.02343 -2.21639 D2 -0.15772 -0.00011 0.01990 0.00000 0.01932 -0.13840 D3 1.83150 -0.00411 -0.03421 0.00000 -0.03289 1.79860 D4 2.23982 -0.00637 -0.02378 0.00000 -0.02343 2.21639 D5 0.15772 0.00011 -0.01990 0.00000 -0.01932 0.13840 D6 -1.83150 0.00411 0.03421 0.00000 0.03289 -1.79860 D7 0.15894 0.00003 -0.01882 0.00000 -0.01863 0.14031 D8 -1.86986 0.00349 -0.00253 0.00000 -0.00237 -1.87222 D9 2.22235 -0.00679 -0.04075 0.00000 -0.04071 2.18164 D10 -0.15894 -0.00003 0.01882 0.00000 0.01863 -0.14031 D11 1.86986 -0.00349 0.00253 0.00000 0.00237 1.87222 D12 -2.22235 0.00679 0.04075 0.00000 0.04071 -2.18164 Item Value Threshold Converged? Maximum Force 0.054082 0.000450 NO RMS Force 0.018111 0.000300 NO Maximum Displacement 0.344674 0.001800 NO RMS Displacement 0.142262 0.001200 NO Predicted change in Energy=-8.971847D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 2.701786 3.431274 -1.743787 2 13 0 1.879529 2.371374 -0.027435 3 13 0 -0.101271 -0.112766 0.278817 4 17 0 2.166758 0.061525 -0.051581 5 17 0 -0.436893 2.142252 -0.014006 6 35 0 -0.608803 -0.785973 2.389872 7 35 0 2.576391 3.206423 2.018595 8 17 0 -1.060356 -1.286823 -1.164497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Al 2.178384 0.000000 3 Al 4.950583 3.191914 0.000000 4 Cl 3.808546 2.327764 2.298586 0.000000 5 Cl 3.808546 2.327764 2.298586 3.333143 0.000000 6 Br 6.769956 4.690843 2.273180 3.792451 3.792451 7 Br 3.771180 2.317145 4.605835 3.787322 3.787322 8 Cl 6.062155 4.828896 2.093181 3.670271 3.670271 6 7 8 6 Br 0.000000 7 Br 5.120795 0.000000 8 Cl 3.617774 6.599035 0.000000 Stoichiometry Al2Br2Cl4 Framework group CS[SG(Al2Br2Cl2),X(Cl2)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 3.253181 -1.894529 0.000000 2 13 0 1.178573 -1.230180 0.000000 3 13 0 -0.208395 1.644647 0.000000 4 17 0 0.621148 0.296354 -1.666571 5 17 0 0.621148 0.296354 1.666571 6 35 0 -2.480783 1.704632 0.000000 7 35 0 -0.364787 -2.958532 0.000000 8 17 0 0.621148 3.566435 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5413752 0.2515033 0.1978430 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 87 symmetry adapted cartesian basis functions of A' symmetry. There are 43 symmetry adapted cartesian basis functions of A" symmetry. There are 82 symmetry adapted basis functions of A' symmetry. There are 42 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 809.5722435965 Hartrees. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 7 SFac= 1.31D+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. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 695 LenP2D= 4181. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 8.43D-03 NBF= 82 42 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 82 42 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.000000 0.000000 0.004576 Ang= 0.52 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") 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 symmetry-blocked form, NReq=45328820. 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) = -2352.40888720 A.U. after 12 cycles NFock= 12 Conv=0.98D-08 -V/T= 2.0097 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 695 LenP2D= 4181. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.011918866 -0.015194931 0.015540630 2 13 0.012414329 0.015618022 -0.004637606 3 13 -0.005577445 -0.007029081 0.002764551 4 17 -0.004820836 0.008496766 -0.002050447 5 17 0.009312760 -0.002798202 -0.002254416 6 35 0.002295668 0.002805026 0.003742598 7 35 -0.003863607 -0.004701413 -0.007375394 8 17 0.002157997 0.002803814 -0.005729915 ------------------------------------------------------------------- Cartesian Forces: Max 0.015618022 RMS 0.007867028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024131342 RMS 0.006199333 Search for a local minimum. Step number 4 out of a maximum of 50 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 --- 0.05302 0.08835 0.08983 0.12179 0.13158 Eigenvalues --- 0.16055 0.16623 0.16694 0.16759 0.17139 Eigenvalues --- 0.17353 0.18176 0.18636 0.25003 0.44193 Eigenvalues --- 0.45353 0.47271 0.74931 RFO step: Lambda=-4.16072219D-03 EMin= 5.30234833D-02 Quartic linear search produced a step of -0.18297. Iteration 1 RMS(Cart)= 0.04903436 RMS(Int)= 0.00083269 Iteration 2 RMS(Cart)= 0.00076257 RMS(Int)= 0.00027664 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00027664 ClnCor: largest displacement from symmetrization is 5.51D-13 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.11655 -0.02413 -0.07109 -0.01337 -0.08446 4.03209 R2 4.39884 -0.00614 -0.07103 0.00004 -0.07102 4.32781 R3 4.39884 -0.00614 -0.07103 0.00004 -0.07102 4.32781 R4 4.37877 -0.00938 0.01238 -0.10024 -0.08786 4.29091 R5 4.34370 -0.00160 -0.06598 0.00954 -0.05640 4.28729 R6 4.34370 -0.00160 -0.06598 0.00954 -0.05640 4.28729 R7 4.29569 0.00214 0.01985 0.00868 0.02853 4.32422 R8 3.95554 0.00138 0.02495 -0.00561 0.01934 3.97487 A1 2.01314 -0.00414 -0.00081 -0.02463 -0.02602 1.98712 A2 2.01314 -0.00414 -0.00081 -0.02463 -0.02602 1.98712 A3 1.98980 0.00734 -0.01101 0.04403 0.03309 2.02289 A4 1.59598 -0.00359 0.00346 -0.02161 -0.01846 1.57752 A5 1.90673 0.00122 0.00638 0.00709 0.01364 1.92037 A6 1.90673 0.00122 0.00638 0.00709 0.01364 1.92037 A7 1.62219 -0.00586 0.00132 -0.02679 -0.02555 1.59664 A8 1.95654 -0.00064 0.00170 -0.00568 -0.00426 1.95228 A9 1.97743 -0.00349 0.00236 -0.01962 -0.01768 1.95975 A10 1.95654 -0.00064 0.00170 -0.00568 -0.00426 1.95228 A11 1.97743 -0.00349 0.00236 -0.01962 -0.01768 1.95975 A12 1.95190 0.01089 -0.00759 0.06018 0.05259 2.00449 A13 1.52278 0.00449 -0.00291 0.02350 0.02083 1.54360 A14 1.52278 0.00449 -0.00291 0.02350 0.02083 1.54360 D1 -2.21639 0.00623 -0.00429 0.04228 0.03752 -2.17887 D2 -0.13840 -0.00171 -0.00353 -0.00511 -0.00833 -0.14673 D3 1.79860 -0.00159 0.00602 -0.00467 0.00125 1.79986 D4 2.21639 -0.00623 0.00429 -0.04228 -0.03752 2.17887 D5 0.13840 0.00171 0.00353 0.00511 0.00833 0.14673 D6 -1.79860 0.00159 -0.00602 0.00467 -0.00125 -1.79986 D7 0.14031 0.00156 0.00341 0.00476 0.00786 0.14817 D8 -1.87222 0.00521 0.00043 0.02514 0.02535 -1.84687 D9 2.18164 -0.00630 0.00745 -0.03637 -0.02860 2.15304 D10 -0.14031 -0.00156 -0.00341 -0.00476 -0.00786 -0.14817 D11 1.87222 -0.00521 -0.00043 -0.02514 -0.02535 1.84687 D12 -2.18164 0.00630 -0.00745 0.03637 0.02860 -2.15304 Item Value Threshold Converged? Maximum Force 0.024131 0.000450 NO RMS Force 0.006199 0.000300 NO Maximum Displacement 0.139066 0.001800 NO RMS Displacement 0.049266 0.001200 NO Predicted change in Energy=-2.942341D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 2.643153 3.357683 -1.731435 2 13 0 1.877958 2.368957 -0.002408 3 13 0 -0.096526 -0.106894 0.282388 4 17 0 2.139508 0.094152 -0.044569 5 17 0 -0.398945 2.122776 -0.007936 6 35 0 -0.589595 -0.762456 2.418582 7 35 0 2.566132 3.193957 1.998002 8 17 0 -1.024544 -1.240889 -1.226646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Al 2.133691 0.000000 3 Al 4.854340 3.179550 0.000000 4 Cl 3.708073 2.290180 2.268738 0.000000 5 Cl 3.708073 2.290180 2.268738 3.249677 0.000000 6 Br 6.681980 4.664308 2.288276 3.774772 3.774772 7 Br 3.733823 2.270649 4.574790 3.736696 3.736696 8 Cl 5.903701 4.791062 2.103413 3.631924 3.631924 6 7 8 6 Br 0.000000 7 Br 5.078259 0.000000 8 Cl 3.702131 6.554325 0.000000 Stoichiometry Al2Br2Cl4 Framework group CS[SG(Al2Br2Cl2),X(Cl2)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 3.253181 -1.727852 0.000000 2 13 0 1.184461 -1.205326 0.000000 3 13 0 -0.250564 1.631968 0.000000 4 17 0 0.610200 0.303000 -1.624838 5 17 0 0.610200 0.303000 1.624838 6 35 0 -2.538673 1.604308 0.000000 7 35 0 -0.277468 -2.942742 0.000000 8 17 0 0.610200 3.551195 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5421207 0.2593615 0.2012266 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 87 symmetry adapted cartesian basis functions of A' symmetry. There are 43 symmetry adapted cartesian basis functions of A" symmetry. There are 82 symmetry adapted basis functions of A' symmetry. There are 42 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 820.1144629102 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 7 SFac= 1.31D+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. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 697 LenP2D= 4217. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 7.91D-03 NBF= 82 42 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 82 42 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999904 0.000000 0.000000 -0.013829 Ang= -1.58 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") 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 symmetry-blocked form, NReq=45328820. 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) = -2352.41327645 A.U. after 11 cycles NFock= 11 Conv=0.99D-08 -V/T= 2.0097 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 697 LenP2D= 4217. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.006686492 -0.008500484 0.007395826 2 13 0.008204079 0.010398546 -0.007344721 3 13 -0.009053366 -0.011390152 0.003406293 4 17 0.002890947 0.000686291 -0.001832332 5 17 -0.000000007 0.002996618 -0.001790611 6 35 0.002117666 0.002668852 -0.001050966 7 35 -0.000189512 -0.000281264 0.002443447 8 17 0.002716684 0.003421592 -0.001226935 ------------------------------------------------------------------- Cartesian Forces: Max 0.011390152 RMS 0.005354560 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012326943 RMS 0.003477520 Search for a local minimum. Step number 5 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -4.39D-03 DEPred=-2.94D-03 R= 1.49D+00 TightC=F SS= 1.41D+00 RLast= 2.16D-01 DXNew= 8.4853D-01 6.4764D-01 Trust test= 1.49D+00 RLast= 2.16D-01 DXMaxT set to 6.48D-01 ITU= 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05245 0.08406 0.09012 0.10444 0.13210 Eigenvalues --- 0.14861 0.15910 0.16282 0.16297 0.16341 Eigenvalues --- 0.17482 0.18282 0.18614 0.25245 0.44095 Eigenvalues --- 0.45211 0.47261 0.71388 RFO step: Lambda=-1.91779890D-03 EMin= 5.24458105D-02 Quartic linear search produced a step of 0.37171. Iteration 1 RMS(Cart)= 0.04757158 RMS(Int)= 0.00137820 Iteration 2 RMS(Cart)= 0.00115521 RMS(Int)= 0.00045056 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00045056 ClnCor: largest displacement from symmetrization is 4.06D-10 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.03209 -0.01233 -0.03139 -0.01461 -0.04600 3.98609 R2 4.32781 0.00072 -0.02640 0.00401 -0.02238 4.30543 R3 4.32781 0.00072 -0.02640 0.00401 -0.02238 4.30543 R4 4.29091 0.00199 -0.03266 0.04923 0.01658 4.30748 R5 4.28729 0.00375 -0.02097 0.01175 -0.00922 4.27807 R6 4.28729 0.00375 -0.02097 0.01175 -0.00922 4.27807 R7 4.32422 -0.00220 0.01060 -0.03486 -0.02426 4.29996 R8 3.97487 -0.00217 0.00719 -0.01707 -0.00989 3.96499 A1 1.98712 -0.00363 -0.00967 -0.02507 -0.03575 1.95137 A2 1.98712 -0.00363 -0.00967 -0.02507 -0.03575 1.95137 A3 2.02289 0.00568 0.01230 0.03688 0.04937 2.07226 A4 1.57752 -0.00109 -0.00686 -0.00933 -0.01660 1.56092 A5 1.92037 0.00050 0.00507 0.00574 0.01081 1.93118 A6 1.92037 0.00050 0.00507 0.00574 0.01081 1.93118 A7 1.59664 -0.00256 -0.00950 -0.01323 -0.02301 1.57363 A8 1.95228 -0.00066 -0.00158 -0.00592 -0.00794 1.94434 A9 1.95975 -0.00247 -0.00657 -0.01488 -0.02204 1.93771 A10 1.95228 -0.00066 -0.00158 -0.00592 -0.00794 1.94434 A11 1.95975 -0.00247 -0.00657 -0.01488 -0.02204 1.93771 A12 2.00449 0.00661 0.01955 0.04149 0.06108 2.06556 A13 1.54360 0.00169 0.00774 0.01135 0.01949 1.56309 A14 1.54360 0.00169 0.00774 0.01135 0.01949 1.56309 D1 -2.17887 0.00450 0.01395 0.03865 0.05168 -2.12719 D2 -0.14673 -0.00092 -0.00310 0.00031 -0.00236 -0.14908 D3 1.79986 -0.00074 0.00047 0.00366 0.00424 1.80410 D4 2.17887 -0.00450 -0.01395 -0.03865 -0.05168 2.12719 D5 0.14673 0.00092 0.00310 -0.00031 0.00236 0.14908 D6 -1.79986 0.00074 -0.00047 -0.00366 -0.00424 -1.80410 D7 0.14817 0.00082 0.00292 -0.00062 0.00187 0.15004 D8 -1.84687 0.00283 0.00942 0.01310 0.02216 -1.82471 D9 2.15304 -0.00363 -0.01063 -0.02642 -0.03656 2.11648 D10 -0.14817 -0.00082 -0.00292 0.00062 -0.00187 -0.15004 D11 1.84687 -0.00283 -0.00942 -0.01310 -0.02216 1.82471 D12 -2.15304 0.00363 0.01063 0.02642 0.03656 -2.11648 Item Value Threshold Converged? Maximum Force 0.012327 0.000450 NO RMS Force 0.003478 0.000300 NO Maximum Displacement 0.150410 0.001800 NO RMS Displacement 0.047667 0.001200 NO Predicted change in Energy=-1.365669D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 2.579215 3.278089 -1.754303 2 13 0 1.882686 2.374471 0.019863 3 13 0 -0.105300 -0.117976 0.288153 4 17 0 2.124118 0.109574 -0.032736 5 17 0 -0.380305 2.111001 0.003407 6 35 0 -0.576945 -0.746716 2.423537 7 35 0 2.579993 3.210862 2.022354 8 17 0 -0.986321 -1.192019 -1.284296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Al 2.109347 0.000000 3 Al 4.786597 3.199431 0.000000 4 Cl 3.634611 2.278336 2.263857 0.000000 5 Cl 3.634611 2.278336 2.263857 3.206112 0.000000 6 Br 6.604146 4.644269 2.275439 3.749966 3.749966 7 Br 3.777255 2.279421 4.615129 3.748227 3.748227 8 Cl 5.737232 4.759399 2.098181 3.596578 3.596578 6 7 8 6 Br 0.000000 7 Br 5.078348 0.000000 8 Cl 3.756848 6.560327 0.000000 Stoichiometry Al2Br2Cl4 Framework group CS[SG(Al2Br2Cl2),X(Cl2)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 3.279555 -1.531729 0.000000 2 13 0 1.199205 -1.183178 0.000000 3 13 0 -0.304684 1.640769 0.000000 4 17 0 0.592606 0.317844 -1.603056 5 17 0 0.592606 0.317844 1.603056 6 35 0 -2.576943 1.520512 0.000000 7 35 0 -0.211745 -2.973423 0.000000 8 17 0 0.592606 3.537407 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5340859 0.2644541 0.2023274 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 87 symmetry adapted cartesian basis functions of A' symmetry. There are 43 symmetry adapted cartesian basis functions of A" symmetry. There are 82 symmetry adapted basis functions of A' symmetry. There are 42 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 825.6205002414 Hartrees. Warning! Br atom 6 may be hypervalent but has no d functions. Warning! Br atom 7 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 7 SFac= 1.31D+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. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 698 LenP2D= 4235. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 7.74D-03 NBF= 82 42 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 82 42 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999908 0.000000 0.000000 -0.013557 Ang= -1.55 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") 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 symmetry-blocked form, NReq=45328820. 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) = -2352.41497167 A.U. after 10 cycles NFock= 10 Conv=0.85D-08 -V/T= 2.0096 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 698 LenP2D= 4235. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.002732773 -0.003476553 0.003155589 2 13 0.005707134 0.007181311 -0.002207958 3 13 -0.006281126 -0.007869817 0.000561009 4 17 0.006475088 -0.002886564 -0.000773134 5 17 -0.004255615 0.005688956 -0.000618274 6 35 0.000572596 0.000701340 0.000839459 7 35 -0.000558671 -0.000692677 -0.000354283 8 17 0.001073368 0.001354003 -0.000602408 ------------------------------------------------------------------- Cartesian Forces: Max 0.007869817 RMS 0.003695351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005571734 RMS 0.002107169 Search for a local minimum. Step number 6 out of a maximum of 50 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= -1.70D-03 DEPred=-1.37D-03 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 1.58D-01 DXNew= 1.0892D+00 4.7357D-01 Trust test= 1.24D+00 RLast= 1.58D-01 DXMaxT set to 6.48D-01 ITU= 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04628 0.07614 0.09007 0.10780 0.13169 Eigenvalues --- 0.15773 0.15875 0.15951 0.15985 0.16082 Eigenvalues --- 0.17501 0.18765 0.19005 0.26487 0.44030 Eigenvalues --- 0.45116 0.47259 0.67711 RFO step: Lambda=-7.52957733D-04 EMin= 4.62776429D-02 Quartic linear search produced a step of 0.36629. Iteration 1 RMS(Cart)= 0.03346092 RMS(Int)= 0.00079557 Iteration 2 RMS(Cart)= 0.00065845 RMS(Int)= 0.00024088 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00024088 ClnCor: largest displacement from symmetrization is 1.93D-10 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.98609 -0.00505 -0.01685 0.00639 -0.01046 3.97562 R2 4.30543 0.00329 -0.00820 0.02107 0.01287 4.31831 R3 4.30543 0.00329 -0.00820 0.02107 0.01287 4.31831 R4 4.30748 -0.00073 0.00607 -0.02700 -0.02092 4.28656 R5 4.27807 0.00557 -0.00338 0.02677 0.02339 4.30146 R6 4.27807 0.00557 -0.00338 0.02677 0.02339 4.30146 R7 4.29996 0.00047 -0.00889 0.01478 0.00589 4.30585 R8 3.96499 -0.00069 -0.00362 -0.00365 -0.00727 3.95772 A1 1.95137 -0.00190 -0.01310 -0.01239 -0.02600 1.92537 A2 1.95137 -0.00190 -0.01310 -0.01239 -0.02600 1.92537 A3 2.07226 0.00257 0.01808 0.01844 0.03665 2.10890 A4 1.56092 0.00131 -0.00608 0.00236 -0.00395 1.55698 A5 1.93118 -0.00028 0.00396 -0.00055 0.00340 1.93457 A6 1.93118 -0.00028 0.00396 -0.00055 0.00340 1.93457 A7 1.57363 0.00024 -0.00843 -0.00034 -0.00891 1.56472 A8 1.94434 -0.00071 -0.00291 -0.00566 -0.00880 1.93554 A9 1.93771 -0.00120 -0.00807 -0.00840 -0.01678 1.92093 A10 1.94434 -0.00071 -0.00291 -0.00566 -0.00880 1.93554 A11 1.93771 -0.00120 -0.00807 -0.00840 -0.01678 1.92093 A12 2.06556 0.00279 0.02237 0.02181 0.04423 2.10980 A13 1.56309 -0.00077 0.00714 0.00007 0.00741 1.57050 A14 1.56309 -0.00077 0.00714 0.00007 0.00741 1.57050 D1 -2.12719 0.00181 0.01893 0.02155 0.03997 -2.08722 D2 -0.14908 -0.00001 -0.00086 0.00706 0.00644 -0.14265 D3 1.80410 0.00018 0.00155 0.00734 0.00898 1.81308 D4 2.12719 -0.00181 -0.01893 -0.02155 -0.03997 2.08722 D5 0.14908 0.00001 0.00086 -0.00706 -0.00644 0.14265 D6 -1.80410 -0.00018 -0.00155 -0.00734 -0.00898 -1.81308 D7 0.15004 -0.00007 0.00068 -0.00731 -0.00684 0.14320 D8 -1.82471 0.00072 0.00812 -0.00005 0.00784 -1.81687 D9 2.11648 -0.00147 -0.01339 -0.01793 -0.03104 2.08544 D10 -0.15004 0.00007 -0.00068 0.00731 0.00684 -0.14320 D11 1.82471 -0.00072 -0.00812 0.00005 -0.00784 1.81687 D12 -2.11648 0.00147 0.01339 0.01793 0.03104 -2.08544 Item Value Threshold Converged? Maximum Force 0.005572 0.000450 NO RMS Force 0.002107 0.000300 NO Maximum Displacement 0.094714 0.001800 NO RMS Displacement 0.033493 0.001200 NO Predicted change in Energy=-5.181753D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 2.538823 3.227969 -1.777762 2 13 0 1.890142 2.383497 0.036652 3 13 0 -0.114575 -0.129652 0.292048 4 17 0 2.127811 0.111351 -0.015971 5 17 0 -0.379091 2.114759 0.020208 6 35 0 -0.578675 -0.749091 2.435114 7 35 0 2.589153 3.222278 2.024925 8 17 0 -0.956447 -1.153824 -1.329236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Al 2.103809 0.000000 3 Al 4.753761 3.224909 0.000000 4 Cl 3.603630 2.285149 2.276236 0.000000 5 Cl 3.603630 2.285149 2.276236 3.209285 0.000000 6 Br 6.579066 4.654115 2.278558 3.751432 3.751432 7 Br 3.803024 2.268347 4.642030 3.749128 3.749128 8 Cl 5.623006 4.741451 2.094334 3.583012 3.583012 6 7 8 6 Br 0.000000 7 Br 5.096583 0.000000 8 Cl 3.804845 6.555299 0.000000 Stoichiometry Al2Br2Cl4 Framework group CS[SG(Al2Br2Cl2),X(Cl2)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 2.489570 -2.582956 0.000000 2 13 0 0.652851 -1.557053 0.000000 3 13 0 0.329257 1.651580 0.000000 4 17 0 0.652851 0.069916 -1.604642 5 17 0 0.652851 0.069916 1.604642 6 35 0 -1.829884 2.379546 0.000000 7 35 0 -1.311928 -2.690650 0.000000 8 17 0 1.922139 3.011346 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5270692 0.2662428 0.2024047 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 87 symmetry adapted cartesian basis functions of A' symmetry. There are 43 symmetry adapted cartesian basis functions of A" symmetry. There are 82 symmetry adapted basis functions of A' symmetry. There are 42 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 826.2532285873 Hartrees. Warning! Br atom 6 may be hypervalent but has no d functions. Warning! Br atom 7 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 7 SFac= 1.31D+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. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 699 LenP2D= 4237. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 7.75D-03 NBF= 82 42 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 82 42 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.981670 0.000000 0.000000 0.190588 Ang= 21.97 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") 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 symmetry-blocked form, NReq=45328820. 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) = -2352.41563983 A.U. after 11 cycles NFock= 11 Conv=0.19D-08 -V/T= 2.0096 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 699 LenP2D= 4237. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.001203109 -0.001549653 0.002446614 2 13 0.002196189 0.002826478 -0.004338574 3 13 -0.002978992 -0.003741499 0.000766002 4 17 0.004945937 -0.002582558 0.000231929 5 17 -0.003604466 0.004250559 0.000355324 6 35 0.000184315 0.000243071 -0.000688556 7 35 0.000469955 0.000561716 0.001458944 8 17 -0.000009828 -0.000008114 -0.000231682 ------------------------------------------------------------------- Cartesian Forces: Max 0.004945937 RMS 0.002332626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003773760 RMS 0.001385236 Search for a local minimum. Step number 7 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 6 7 DE= -6.68D-04 DEPred=-5.18D-04 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 1.15D-01 DXNew= 1.0892D+00 3.4522D-01 Trust test= 1.29D+00 RLast= 1.15D-01 DXMaxT set to 6.48D-01 ITU= 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03641 0.08199 0.09105 0.11192 0.12886 Eigenvalues --- 0.15700 0.15744 0.15768 0.15772 0.15838 Eigenvalues --- 0.17663 0.18850 0.18923 0.26223 0.43490 Eigenvalues --- 0.45110 0.47268 0.63864 RFO step: Lambda=-2.49447354D-04 EMin= 3.64061290D-02 Quartic linear search produced a step of 0.44990. Iteration 1 RMS(Cart)= 0.02204309 RMS(Int)= 0.00026601 Iteration 2 RMS(Cart)= 0.00024395 RMS(Int)= 0.00005874 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005874 ClnCor: largest displacement from symmetrization is 1.19D-12 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.97562 -0.00310 -0.00471 0.00203 -0.00268 3.97294 R2 4.31831 0.00247 0.00579 0.01021 0.01600 4.33431 R3 4.31831 0.00247 0.00579 0.01021 0.01600 4.33431 R4 4.28656 0.00163 -0.00941 0.01794 0.00853 4.29508 R5 4.30146 0.00377 0.01052 0.01255 0.02308 4.32454 R6 4.30146 0.00377 0.01052 0.01255 0.02308 4.32454 R7 4.30585 -0.00075 0.00265 -0.01109 -0.00844 4.29741 R8 3.95772 0.00018 -0.00327 0.00231 -0.00096 3.95675 A1 1.92537 -0.00051 -0.01170 -0.00136 -0.01317 1.91220 A2 1.92537 -0.00051 -0.01170 -0.00136 -0.01317 1.91220 A3 2.10890 0.00053 0.01649 0.00191 0.01844 2.12735 A4 1.55698 0.00171 -0.00178 0.00585 0.00398 1.56096 A5 1.93457 -0.00047 0.00153 -0.00207 -0.00054 1.93403 A6 1.93457 -0.00047 0.00153 -0.00207 -0.00054 1.93403 A7 1.56472 0.00112 -0.00401 0.00480 0.00072 1.56544 A8 1.93554 -0.00048 -0.00396 -0.00264 -0.00666 1.92888 A9 1.92093 -0.00006 -0.00755 0.00035 -0.00727 1.91365 A10 1.93554 -0.00048 -0.00396 -0.00264 -0.00666 1.92888 A11 1.92093 -0.00006 -0.00755 0.00035 -0.00727 1.91365 A12 2.10980 0.00020 0.01990 0.00079 0.02071 2.13051 A13 1.57050 -0.00135 0.00333 -0.00411 -0.00076 1.56973 A14 1.57050 -0.00135 0.00333 -0.00411 -0.00076 1.56973 D1 -2.08722 0.00040 0.01798 0.00778 0.02565 -2.06157 D2 -0.14265 0.00045 0.00290 0.00844 0.01140 -0.13124 D3 1.81308 0.00057 0.00404 0.00829 0.01236 1.82544 D4 2.08722 -0.00040 -0.01798 -0.00778 -0.02565 2.06157 D5 0.14265 -0.00045 -0.00290 -0.00844 -0.01140 0.13124 D6 -1.81308 -0.00057 -0.00404 -0.00829 -0.01236 -1.82544 D7 0.14320 -0.00050 -0.00308 -0.00854 -0.01166 0.13154 D8 -1.81687 -0.00036 0.00353 -0.00726 -0.00379 -1.82066 D9 2.08544 -0.00014 -0.01397 -0.00625 -0.02014 2.06530 D10 -0.14320 0.00050 0.00308 0.00854 0.01166 -0.13154 D11 1.81687 0.00036 -0.00353 0.00726 0.00379 1.82066 D12 -2.08544 0.00014 0.01397 0.00625 0.02014 -2.06530 Item Value Threshold Converged? Maximum Force 0.003774 0.000450 NO RMS Force 0.001385 0.000300 NO Maximum Displacement 0.059205 0.001800 NO RMS Displacement 0.022071 0.001200 NO Predicted change in Energy=-1.955065D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 2.513535 3.196639 -1.795106 2 13 0 1.893580 2.387672 0.043720 3 13 0 -0.119835 -0.136262 0.293590 4 17 0 2.136648 0.107381 0.000479 5 17 0 -0.384620 2.122271 0.036864 6 35 0 -0.583538 -0.755121 2.432161 7 35 0 2.601584 3.237756 2.029163 8 17 0 -0.940214 -1.133049 -1.354892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Al 2.102392 0.000000 3 Al 4.733447 3.238290 0.000000 4 Cl 3.593005 2.293617 2.288447 0.000000 5 Cl 3.593005 2.293617 2.288447 3.227677 0.000000 6 Br 6.563387 4.660248 2.274091 3.749186 3.749186 7 Br 3.825504 2.272861 4.669297 3.759119 3.759119 8 Cl 5.555931 4.730960 2.093824 3.583682 3.583682 6 7 8 6 Br 0.000000 7 Br 5.123522 0.000000 8 Cl 3.822540 6.565067 0.000000 Stoichiometry Al2Br2Cl4 Framework group CS[SG(Al2Br2Cl2),X(Cl2)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 1.976524 -2.971453 0.000000 2 13 0 0.336845 -1.655586 0.000000 3 13 0 0.637670 1.568700 0.000000 4 17 0 0.637670 -0.053803 -1.613838 5 17 0 0.637670 -0.053803 1.613838 6 35 0 -1.339133 2.692863 0.000000 7 35 0 -1.807437 -2.409212 0.000000 8 17 0 2.481150 2.561515 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5228440 0.2661062 0.2020338 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 87 symmetry adapted cartesian basis functions of A' symmetry. There are 43 symmetry adapted cartesian basis functions of A" symmetry. There are 82 symmetry adapted basis functions of A' symmetry. There are 42 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 825.3795170218 Hartrees. Warning! Br atom 6 may be hypervalent but has no d functions. Warning! Br atom 7 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 7 SFac= 1.31D+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. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 700 LenP2D= 4236. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 7.75D-03 NBF= 82 42 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 82 42 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995417 0.000000 0.000000 0.095628 Ang= 10.97 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") 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 symmetry-blocked form, NReq=45328820. 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) = -2352.41589841 A.U. after 11 cycles NFock= 11 Conv=0.17D-08 -V/T= 2.0096 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 700 LenP2D= 4236. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000603166 -0.000799694 0.002488726 2 13 0.000827591 0.001099815 -0.003557105 3 13 -0.000781951 -0.000965905 -0.000695764 4 17 0.002608644 -0.001201075 0.000737664 5 17 -0.001733209 0.002268748 0.000800323 6 35 -0.000257698 -0.000322670 0.000011538 7 35 0.000193273 0.000240720 0.000062368 8 17 -0.000253485 -0.000319939 0.000152250 ------------------------------------------------------------------- Cartesian Forces: Max 0.003557105 RMS 0.001319978 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002664565 RMS 0.000854879 Search for a local minimum. Step number 8 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 6 7 8 DE= -2.59D-04 DEPred=-1.96D-04 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 7.78D-02 DXNew= 1.0892D+00 2.3336D-01 Trust test= 1.32D+00 RLast= 7.78D-02 DXMaxT set to 6.48D-01 ITU= 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02710 0.09008 0.10353 0.11105 0.12343 Eigenvalues --- 0.14138 0.15686 0.15743 0.15788 0.15814 Eigenvalues --- 0.17626 0.18737 0.18992 0.24076 0.42523 Eigenvalues --- 0.45142 0.47282 0.59936 RFO step: Lambda=-9.06236368D-05 EMin= 2.71013444D-02 Quartic linear search produced a step of 0.43889. Iteration 1 RMS(Cart)= 0.01371103 RMS(Int)= 0.00006655 Iteration 2 RMS(Cart)= 0.00007818 RMS(Int)= 0.00002047 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002047 ClnCor: largest displacement from symmetrization is 1.70D-12 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.97294 -0.00266 -0.00118 -0.00128 -0.00245 3.97049 R2 4.33431 0.00104 0.00702 0.00294 0.00996 4.34427 R3 4.33431 0.00104 0.00702 0.00294 0.00996 4.34427 R4 4.29508 0.00021 0.00374 -0.00225 0.00150 4.29658 R5 4.32454 0.00184 0.01013 0.00422 0.01435 4.33889 R6 4.32454 0.00184 0.01013 0.00422 0.01435 4.33889 R7 4.29741 0.00015 -0.00370 0.00420 0.00050 4.29791 R8 3.95675 0.00013 -0.00042 -0.00007 -0.00050 3.95626 A1 1.91220 0.00032 -0.00578 0.00348 -0.00228 1.90991 A2 1.91220 0.00032 -0.00578 0.00348 -0.00228 1.90991 A3 2.12735 -0.00054 0.00810 -0.00484 0.00325 2.13060 A4 1.56096 0.00116 0.00175 0.00459 0.00628 1.56725 A5 1.93403 -0.00038 -0.00024 -0.00192 -0.00215 1.93188 A6 1.93403 -0.00038 -0.00024 -0.00192 -0.00215 1.93188 A7 1.56544 0.00080 0.00032 0.00401 0.00428 1.56972 A8 1.92888 -0.00018 -0.00292 -0.00031 -0.00322 1.92566 A9 1.91365 0.00041 -0.00319 0.00279 -0.00040 1.91326 A10 1.92888 -0.00018 -0.00292 -0.00031 -0.00322 1.92566 A11 1.91365 0.00041 -0.00319 0.00279 -0.00040 1.91326 A12 2.13051 -0.00078 0.00909 -0.00596 0.00314 2.13365 A13 1.56973 -0.00090 -0.00033 -0.00327 -0.00366 1.56607 A14 1.56973 -0.00090 -0.00033 -0.00327 -0.00366 1.56607 D1 -2.06157 -0.00023 0.01126 0.00192 0.01318 -2.04839 D2 -0.13124 0.00059 0.00500 0.00780 0.01282 -0.11843 D3 1.82544 0.00060 0.00542 0.00731 0.01273 1.83817 D4 2.06157 0.00023 -0.01126 -0.00192 -0.01318 2.04839 D5 0.13124 -0.00059 -0.00500 -0.00780 -0.01282 0.11843 D6 -1.82544 -0.00060 -0.00542 -0.00731 -0.01273 -1.83817 D7 0.13154 -0.00061 -0.00512 -0.00785 -0.01296 0.11857 D8 -1.82066 -0.00071 -0.00166 -0.00908 -0.01074 -1.83140 D9 2.06530 0.00019 -0.00884 -0.00297 -0.01181 2.05349 D10 -0.13154 0.00061 0.00512 0.00785 0.01296 -0.11857 D11 1.82066 0.00071 0.00166 0.00908 0.01074 1.83140 D12 -2.06530 -0.00019 0.00884 0.00297 0.01181 -2.05349 Item Value Threshold Converged? Maximum Force 0.002665 0.000450 NO RMS Force 0.000855 0.000300 NO Maximum Displacement 0.027874 0.001800 NO RMS Displacement 0.013735 0.001200 NO Predicted change in Energy=-7.425910D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 2.502248 3.182660 -1.803086 2 13 0 1.894387 2.388662 0.044796 3 13 0 -0.121070 -0.137802 0.293286 4 17 0 2.145218 0.103693 0.015030 5 17 0 -0.389849 2.129610 0.051615 6 35 0 -0.592669 -0.766465 2.427546 7 35 0 2.611044 3.249700 2.023309 8 17 0 -0.932169 -1.122771 -1.366519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Al 2.101094 0.000000 3 Al 4.722504 3.241425 0.000000 4 Cl 3.593474 2.298889 2.296041 0.000000 5 Cl 3.593474 2.298889 2.296041 3.245342 0.000000 6 Br 6.562953 4.670950 2.274354 3.751458 3.751458 7 Br 3.828528 2.273653 4.683225 3.761322 3.761322 8 Cl 5.524722 4.723494 2.093561 3.589317 3.589317 6 7 8 6 Br 0.000000 7 Br 5.153326 0.000000 8 Cl 3.825852 6.569916 0.000000 Stoichiometry Al2Br2Cl4 Framework group CS[SG(Al2Br2Cl2),X(Cl2)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 2.014388 -2.935733 0.000000 2 13 0 0.350214 -1.653110 0.000000 3 13 0 0.622158 1.576887 0.000000 4 17 0 0.622158 -0.047534 -1.622671 5 17 0 0.622158 -0.047534 1.622671 6 35 0 -1.359006 2.693882 0.000000 7 35 0 -1.782176 -2.442040 0.000000 8 17 0 2.464859 2.570593 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5221589 0.2649463 0.2015838 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 87 symmetry adapted cartesian basis functions of A' symmetry. There are 43 symmetry adapted cartesian basis functions of A" symmetry. There are 82 symmetry adapted basis functions of A' symmetry. There are 42 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 824.5039858727 Hartrees. Warning! Br atom 6 may be hypervalent but has no d functions. Warning! Br atom 7 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 7 SFac= 1.31D+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. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 700 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 7.73D-03 NBF= 82 42 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 82 42 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.000000 0.000000 -0.004769 Ang= -0.55 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") 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 symmetry-blocked form, NReq=45328820. 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) = -2352.41600434 A.U. after 10 cycles NFock= 10 Conv=0.89D-08 -V/T= 2.0097 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 700 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000438752 -0.000589119 0.002220627 2 13 0.000202966 0.000309282 -0.003062709 3 13 0.000046250 0.000069854 -0.000663432 4 17 0.000787602 -0.000084125 0.000792918 5 17 -0.000241635 0.000738397 0.000807772 6 35 -0.000263799 -0.000327733 -0.000130897 7 35 0.000135167 0.000171926 -0.000154471 8 17 -0.000227797 -0.000288482 0.000190192 ------------------------------------------------------------------- Cartesian Forces: Max 0.003062709 RMS 0.000875221 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002304319 RMS 0.000560245 Search for a local minimum. Step number 9 out of a maximum of 50 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 4 5 6 7 8 9 DE= -1.06D-04 DEPred=-7.43D-05 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 5.11D-02 DXNew= 1.0892D+00 1.5329D-01 Trust test= 1.43D+00 RLast= 5.11D-02 DXMaxT set to 6.48D-01 ITU= 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.01800 0.08040 0.09041 0.11950 0.13561 Eigenvalues --- 0.15747 0.15790 0.15847 0.15849 0.15962 Eigenvalues --- 0.17659 0.18933 0.19741 0.24096 0.40913 Eigenvalues --- 0.45178 0.47295 0.55964 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-2.69641864D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.79593 -0.79593 Iteration 1 RMS(Cart)= 0.01720387 RMS(Int)= 0.00010489 Iteration 2 RMS(Cart)= 0.00011365 RMS(Int)= 0.00004182 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004182 ClnCor: largest displacement from symmetrization is 1.21D-10 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.97049 -0.00230 -0.00195 -0.00527 -0.00722 3.96328 R2 4.34427 0.00008 0.00793 -0.00226 0.00567 4.34994 R3 4.34427 0.00008 0.00793 -0.00226 0.00567 4.34994 R4 4.29658 -0.00002 0.00119 0.00084 0.00203 4.29861 R5 4.33889 0.00054 0.01142 -0.00097 0.01045 4.34934 R6 4.33889 0.00054 0.01142 -0.00097 0.01045 4.34934 R7 4.29791 0.00002 0.00040 -0.00146 -0.00106 4.29685 R8 3.95626 0.00007 -0.00040 0.00032 -0.00008 3.95618 A1 1.90991 0.00049 -0.00182 0.00273 0.00093 1.91085 A2 1.90991 0.00049 -0.00182 0.00273 0.00093 1.91085 A3 2.13060 -0.00066 0.00259 -0.00364 -0.00106 2.12954 A4 1.56725 0.00037 0.00500 0.00140 0.00631 1.57355 A5 1.93188 -0.00018 -0.00171 -0.00082 -0.00252 1.92936 A6 1.93188 -0.00018 -0.00171 -0.00082 -0.00252 1.92936 A7 1.56972 0.00016 0.00340 0.00082 0.00411 1.57383 A8 1.92566 0.00004 -0.00256 0.00052 -0.00201 1.92365 A9 1.91326 0.00046 -0.00031 0.00224 0.00194 1.91520 A10 1.92566 0.00004 -0.00256 0.00052 -0.00201 1.92365 A11 1.91326 0.00046 -0.00031 0.00224 0.00194 1.91520 A12 2.13365 -0.00084 0.00250 -0.00463 -0.00214 2.13151 A13 1.56607 -0.00020 -0.00291 -0.00020 -0.00324 1.56283 A14 1.56607 -0.00020 -0.00291 -0.00020 -0.00324 1.56283 D1 -2.04839 -0.00021 0.01049 0.00381 0.01432 -2.03406 D2 -0.11843 0.00051 0.01020 0.00760 0.01783 -0.10060 D3 1.83817 0.00044 0.01013 0.00717 0.01728 1.85545 D4 2.04839 0.00021 -0.01049 -0.00381 -0.01432 2.03406 D5 0.11843 -0.00051 -0.01020 -0.00760 -0.01783 0.10060 D6 -1.83817 -0.00044 -0.01013 -0.00717 -0.01728 -1.85545 D7 0.11857 -0.00053 -0.01032 -0.00765 -0.01796 0.10061 D8 -1.83140 -0.00063 -0.00855 -0.00861 -0.01713 -1.84853 D9 2.05349 0.00009 -0.00940 -0.00463 -0.01404 2.03945 D10 -0.11857 0.00053 0.01032 0.00765 0.01796 -0.10061 D11 1.83140 0.00063 0.00855 0.00861 0.01713 1.84853 D12 -2.05349 -0.00009 0.00940 0.00463 0.01404 -2.03945 Item Value Threshold Converged? Maximum Force 0.002304 0.000450 NO RMS Force 0.000560 0.000300 NO Maximum Displacement 0.037442 0.001800 NO RMS Displacement 0.017227 0.001200 NO Predicted change in Energy=-5.237389D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 2.490341 3.167880 -1.809731 2 13 0 1.894568 2.388901 0.044131 3 13 0 -0.121319 -0.138109 0.293003 4 17 0 2.153111 0.101597 0.034680 5 17 0 -0.393286 2.136569 0.071428 6 35 0 -0.606986 -0.784212 2.418282 7 35 0 2.624399 3.266620 2.011704 8 17 0 -0.923688 -1.111960 -1.377519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Al 2.097275 0.000000 3 Al 4.708697 3.242147 0.000000 4 Cl 3.594116 2.301889 2.301569 0.000000 5 Cl 3.594116 2.301889 2.301569 3.259847 0.000000 6 Br 6.564188 4.686471 2.273793 3.752912 3.752912 7 Br 3.825061 2.274728 4.699477 3.761397 3.761397 8 Cl 5.491761 4.713776 2.093520 3.596348 3.596348 6 7 8 6 Br 0.000000 7 Br 5.197730 0.000000 8 Cl 3.823065 6.576300 0.000000 Stoichiometry Al2Br2Cl4 Framework group CS[SG(Al2Br2Cl2),X(Cl2)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 2.058105 -2.892286 0.000000 2 13 0 0.369238 -1.648788 0.000000 3 13 0 0.600439 1.585105 0.000000 4 17 0 0.600439 -0.039879 -1.629923 5 17 0 0.600439 -0.039879 1.629923 6 35 0 -1.382365 2.698038 0.000000 7 35 0 -1.745424 -2.486997 0.000000 8 17 0 2.439065 2.586245 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5233898 0.2630838 0.2009484 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 87 symmetry adapted cartesian basis functions of A' symmetry. There are 43 symmetry adapted cartesian basis functions of A" symmetry. There are 82 symmetry adapted basis functions of A' symmetry. There are 42 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 824.0059880925 Hartrees. Warning! Br atom 6 may be hypervalent but has no d functions. Warning! Br atom 7 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 7 SFac= 1.31D+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. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 700 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 7.69D-03 NBF= 82 42 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 82 42 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.000000 0.000000 -0.006243 Ang= -0.72 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") 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 symmetry-blocked form, NReq=45328820. 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) = -2352.41607890 A.U. after 10 cycles NFock= 10 Conv=0.84D-08 -V/T= 2.0097 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 700 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000142298 -0.000198916 0.001154953 2 13 -0.000221347 -0.000246753 -0.001673564 3 13 0.000518570 0.000660734 -0.000655520 4 17 -0.000630364 0.000659129 0.000669051 5 17 0.000793512 -0.000478772 0.000648503 6 35 -0.000258783 -0.000324085 0.000014655 7 35 0.000045819 0.000062873 -0.000306712 8 17 -0.000105109 -0.000134209 0.000148634 ------------------------------------------------------------------- Cartesian Forces: Max 0.001673564 RMS 0.000588855 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001136378 RMS 0.000401208 Search for a local minimum. Step number 10 out of a maximum of 50 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 4 5 6 7 8 9 10 DE= -7.46D-05 DEPred=-5.24D-05 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 6.10D-02 DXNew= 1.0892D+00 1.8305D-01 Trust test= 1.42D+00 RLast= 6.10D-02 DXMaxT set to 6.48D-01 ITU= 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.01169 0.06415 0.09050 0.12159 0.13249 Eigenvalues --- 0.15822 0.15845 0.15885 0.15909 0.16626 Eigenvalues --- 0.17765 0.18927 0.19544 0.31021 0.39913 Eigenvalues --- 0.45211 0.47310 0.54650 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 RFO step: Lambda=-1.55677978D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.96865 -3.22491 1.25626 Iteration 1 RMS(Cart)= 0.02474500 RMS(Int)= 0.00021165 Iteration 2 RMS(Cart)= 0.00022661 RMS(Int)= 0.00004267 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004267 ClnCor: largest displacement from symmetrization is 5.82D-12 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.96328 -0.00114 -0.01113 -0.00078 -0.01191 3.95137 R2 4.34994 -0.00052 -0.00135 0.00005 -0.00131 4.34863 R3 4.34994 -0.00052 -0.00135 0.00005 -0.00131 4.34863 R4 4.29861 -0.00023 0.00212 -0.00095 0.00117 4.29978 R5 4.34934 -0.00042 0.00254 0.00056 0.00309 4.35243 R6 4.34934 -0.00042 0.00254 0.00056 0.00309 4.35243 R7 4.29685 0.00016 -0.00271 0.00563 0.00291 4.29976 R8 3.95618 -0.00001 0.00047 -0.00066 -0.00019 3.95599 A1 1.91085 0.00048 0.00471 0.00073 0.00542 1.91627 A2 1.91085 0.00048 0.00471 0.00073 0.00542 1.91627 A3 2.12954 -0.00054 -0.00617 -0.00008 -0.00625 2.12329 A4 1.57355 -0.00035 0.00452 -0.00130 0.00310 1.57665 A5 1.92936 0.00001 -0.00225 -0.00019 -0.00243 1.92693 A6 1.92936 0.00001 -0.00225 -0.00019 -0.00243 1.92693 A7 1.57383 -0.00039 0.00272 -0.00154 0.00107 1.57490 A8 1.92365 0.00021 0.00008 0.00075 0.00084 1.92449 A9 1.91520 0.00034 0.00431 -0.00018 0.00414 1.91934 A10 1.92365 0.00021 0.00008 0.00075 0.00084 1.92449 A11 1.91520 0.00034 0.00431 -0.00018 0.00414 1.91934 A12 2.13151 -0.00062 -0.00815 -0.00002 -0.00817 2.12334 A13 1.56283 0.00041 -0.00178 0.00206 0.00015 1.56299 A14 1.56283 0.00041 -0.00178 0.00206 0.00015 1.56299 D1 -2.03406 -0.00007 0.01164 0.00596 0.01759 -2.01648 D2 -0.10060 0.00037 0.01899 0.00634 0.02536 -0.07524 D3 1.85545 0.00024 0.01804 0.00558 0.02361 1.87906 D4 2.03406 0.00007 -0.01164 -0.00596 -0.01759 2.01648 D5 0.10060 -0.00037 -0.01899 -0.00634 -0.02536 0.07524 D6 -1.85545 -0.00024 -0.01804 -0.00558 -0.02361 -1.87906 D7 0.10061 -0.00038 -0.01907 -0.00636 -0.02544 0.07518 D8 -1.84853 -0.00048 -0.02023 -0.00667 -0.02689 -1.87542 D9 2.03945 -0.00011 -0.01280 -0.00717 -0.01998 2.01946 D10 -0.10061 0.00038 0.01907 0.00636 0.02544 -0.07518 D11 1.84853 0.00048 0.02023 0.00667 0.02689 1.87542 D12 -2.03945 0.00011 0.01280 0.00717 0.01998 -2.01946 Item Value Threshold Converged? Maximum Force 0.001136 0.000450 NO RMS Force 0.000401 0.000300 NO Maximum Displacement 0.058310 0.001800 NO RMS Displacement 0.024737 0.001200 NO Predicted change in Energy=-1.843694D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 2.477424 3.151844 -1.816769 2 13 0 1.895063 2.389574 0.041180 3 13 0 -0.121190 -0.137960 0.293707 4 17 0 2.157634 0.103506 0.062591 5 17 0 -0.391930 2.141008 0.099385 6 35 0 -0.631836 -0.815069 2.405083 7 35 0 2.644765 3.292488 1.990513 8 17 0 -0.912790 -1.098104 -1.389713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Al 2.090974 0.000000 3 Al 4.693582 3.243066 0.000000 4 Cl 3.595361 2.301198 2.303206 0.000000 5 Cl 3.595361 2.301198 2.303206 3.263901 0.000000 6 Br 6.574794 4.716248 2.275334 3.756619 3.756619 7 Br 3.813552 2.275348 4.722037 3.758163 3.758163 8 Cl 5.453255 4.700574 2.093421 3.602854 3.602854 6 7 8 6 Br 0.000000 7 Br 5.270674 0.000000 8 Cl 3.815694 6.584788 0.000000 Stoichiometry Al2Br2Cl4 Framework group CS[SG(Al2Br2Cl2),X(Cl2)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 2.112705 -2.837769 0.000000 2 13 0 0.396154 -1.643775 0.000000 3 13 0 0.568981 1.594682 0.000000 4 17 0 0.568981 -0.030586 -1.631950 5 17 0 0.568981 -0.030586 1.631950 6 35 0 -1.413401 2.711509 0.000000 7 35 0 -1.690117 -2.551895 0.000000 8 17 0 2.400885 2.607865 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5272758 0.2599309 0.1997365 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 87 symmetry adapted cartesian basis functions of A' symmetry. There are 43 symmetry adapted cartesian basis functions of A" symmetry. There are 82 symmetry adapted basis functions of A' symmetry. There are 42 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 824.0785250574 Hartrees. Warning! Br atom 6 may be hypervalent but has no d functions. Warning! Br atom 7 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 7 SFac= 1.31D+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. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 700 LenP2D= 4229. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 7.64D-03 NBF= 82 42 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 82 42 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 0.000000 0.000000 -0.008463 Ang= -0.97 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") 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 symmetry-blocked form, NReq=45328820. 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) = -2352.41615163 A.U. after 10 cycles NFock= 10 Conv=0.72D-08 -V/T= 2.0097 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 700 LenP2D= 4229. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000261520 0.000340910 -0.000756749 2 13 -0.000433956 -0.000552689 0.000535600 3 13 0.000450259 0.000563269 0.000008212 4 17 -0.001130960 0.000624670 0.000368767 5 17 0.000864929 -0.000970359 0.000339964 6 35 -0.000056731 -0.000066518 -0.000247606 7 35 -0.000008384 -0.000006581 -0.000216506 8 17 0.000053324 0.000067298 -0.000031682 ------------------------------------------------------------------- Cartesian Forces: Max 0.001130960 RMS 0.000491294 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000868959 RMS 0.000360993 Search for a local minimum. Step number 11 out of a maximum of 50 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 4 5 6 7 8 9 10 11 DE= -7.27D-05 DEPred=-1.84D-05 R= 3.94D+00 TightC=F SS= 1.41D+00 RLast= 8.34D-02 DXNew= 1.0892D+00 2.5020D-01 Trust test= 3.94D+00 RLast= 8.34D-02 DXMaxT set to 6.48D-01 ITU= 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00648 0.05673 0.09118 0.12292 0.12651 Eigenvalues --- 0.14879 0.15877 0.15882 0.15901 0.15933 Eigenvalues --- 0.17793 0.18688 0.18919 0.28034 0.43744 Eigenvalues --- 0.45226 0.47328 0.64908 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 RFO step: Lambda=-9.67623987D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.66035 -0.67971 -0.12912 0.14848 Iteration 1 RMS(Cart)= 0.02218780 RMS(Int)= 0.00016974 Iteration 2 RMS(Cart)= 0.00018371 RMS(Int)= 0.00005918 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005918 ClnCor: largest displacement from symmetrization is 1.45D-12 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95137 0.00087 -0.00736 0.00051 -0.00685 3.94452 R2 4.34863 -0.00048 -0.00245 0.00044 -0.00201 4.34663 R3 4.34863 -0.00048 -0.00245 0.00044 -0.00201 4.34663 R4 4.29978 -0.00019 0.00051 -0.00133 -0.00082 4.29896 R5 4.35243 -0.00078 -0.00029 0.00048 0.00019 4.35262 R6 4.35243 -0.00078 -0.00029 0.00048 0.00019 4.35262 R7 4.29976 -0.00020 0.00187 -0.00385 -0.00198 4.29777 R8 3.95599 -0.00002 -0.00005 -0.00002 -0.00006 3.95593 A1 1.91627 0.00020 0.00390 0.00003 0.00395 1.92022 A2 1.91627 0.00020 0.00390 0.00003 0.00395 1.92022 A3 2.12329 -0.00015 -0.00459 0.00068 -0.00391 2.11939 A4 1.57665 -0.00061 0.00099 -0.00127 -0.00044 1.57622 A5 1.92693 0.00012 -0.00124 -0.00001 -0.00122 1.92570 A6 1.92693 0.00012 -0.00124 -0.00001 -0.00122 1.92570 A7 1.57490 -0.00047 -0.00001 -0.00129 -0.00145 1.57345 A8 1.92449 0.00021 0.00107 0.00050 0.00160 1.92609 A9 1.91934 0.00003 0.00276 -0.00067 0.00211 1.92145 A10 1.92449 0.00021 0.00107 0.00050 0.00160 1.92609 A11 1.91934 0.00003 0.00276 -0.00067 0.00211 1.92145 A12 2.12334 -0.00010 -0.00582 0.00099 -0.00483 2.11850 A13 1.56299 0.00055 0.00071 0.00179 0.00231 1.56530 A14 1.56299 0.00055 0.00071 0.00179 0.00231 1.56530 D1 -2.01648 0.00017 0.00938 0.00717 0.01657 -1.99991 D2 -0.07524 0.00017 0.01450 0.00671 0.02122 -0.05402 D3 1.87906 0.00008 0.01336 0.00619 0.01954 1.89860 D4 2.01648 -0.00017 -0.00938 -0.00717 -0.01657 1.99991 D5 0.07524 -0.00017 -0.01450 -0.00671 -0.02122 0.05402 D6 -1.87906 -0.00008 -0.01336 -0.00619 -0.01954 -1.89860 D7 0.07518 -0.00017 -0.01452 -0.00671 -0.02123 0.05394 D8 -1.87542 -0.00023 -0.01583 -0.00680 -0.02261 -1.89804 D9 2.01946 -0.00031 -0.01117 -0.00803 -0.01923 2.00024 D10 -0.07518 0.00017 0.01452 0.00671 0.02123 -0.05394 D11 1.87542 0.00023 0.01583 0.00680 0.02261 1.89804 D12 -2.01946 0.00031 0.01117 0.00803 0.01923 -2.00024 Item Value Threshold Converged? Maximum Force 0.000869 0.000450 NO RMS Force 0.000361 0.000300 NO Maximum Displacement 0.050690 0.001800 NO RMS Displacement 0.022152 0.001200 NO Predicted change in Energy=-2.156037D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 2.465460 3.137017 -1.824701 2 13 0 1.896129 2.390933 0.039768 3 13 0 -0.121850 -0.138828 0.296047 4 17 0 2.158846 0.106346 0.087404 5 17 0 -0.388990 2.142468 0.124173 6 35 0 -0.653453 -0.841893 2.392583 7 35 0 2.662725 3.315297 1.971892 8 17 0 -0.901727 -1.084054 -1.401188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Al 2.087348 0.000000 3 Al 4.682190 3.246168 0.000000 4 Cl 3.596543 2.300136 2.303305 0.000000 5 Cl 3.596543 2.300136 2.303305 3.261688 0.000000 6 Br 6.583679 4.742074 2.274284 3.757930 3.757930 7 Br 3.805893 2.274913 4.742710 3.755338 3.755338 8 Cl 5.416156 4.688270 2.093387 3.605560 3.605560 6 7 8 6 Br 0.000000 7 Br 5.334440 0.000000 8 Cl 3.809591 6.590697 0.000000 Stoichiometry Al2Br2Cl4 Framework group CS[SG(Al2Br2Cl2),X(Cl2)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 2.158898 -2.790086 0.000000 2 13 0 0.416871 -1.640144 0.000000 3 13 0 0.540888 1.603654 0.000000 4 17 0 0.540888 -0.022865 -1.630844 5 17 0 0.540888 -0.022865 1.630844 6 35 0 -1.438314 2.723977 0.000000 7 35 0 -1.642567 -2.606550 0.000000 8 17 0 2.369911 2.621958 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5309624 0.2573301 0.1986764 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 87 symmetry adapted cartesian basis functions of A' symmetry. There are 43 symmetry adapted cartesian basis functions of A" symmetry. There are 82 symmetry adapted basis functions of A' symmetry. There are 42 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 824.3575475920 Hartrees. Warning! Br atom 6 may be hypervalent but has no d functions. Warning! Br atom 7 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 7 SFac= 1.31D+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. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 700 LenP2D= 4229. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 7.61D-03 NBF= 82 42 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 82 42 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 0.000000 0.000000 -0.006987 Ang= -0.80 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") 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 symmetry-blocked form, NReq=45328820. 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) = -2352.41618540 A.U. after 9 cycles NFock= 9 Conv=0.78D-08 -V/T= 2.0097 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 700 LenP2D= 4229. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000478074 0.000632552 -0.001901069 2 13 -0.000621816 -0.000809454 0.001736821 3 13 0.000503047 0.000630316 -0.000046773 4 17 -0.001078838 0.000367402 0.000147164 5 17 0.000598637 -0.000973165 0.000122956 6 35 -0.000042554 -0.000054475 0.000067890 7 35 0.000037812 0.000046945 0.000020522 8 17 0.000125639 0.000159878 -0.000147510 ------------------------------------------------------------------- Cartesian Forces: Max 0.001901069 RMS 0.000697356 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002054413 RMS 0.000452880 Search for a local minimum. Step number 12 out of a maximum of 50 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 4 5 6 7 8 9 10 11 12 DE= -3.38D-05 DEPred=-2.16D-05 R= 1.57D+00 TightC=F SS= 1.41D+00 RLast= 7.10D-02 DXNew= 1.0892D+00 2.1291D-01 Trust test= 1.57D+00 RLast= 7.10D-02 DXMaxT set to 6.48D-01 ITU= 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00427 0.05865 0.09306 0.10985 0.12625 Eigenvalues --- 0.13937 0.15871 0.15893 0.15896 0.15922 Eigenvalues --- 0.17822 0.18683 0.18928 0.24333 0.44168 Eigenvalues --- 0.45225 0.47339 0.71857 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.05990442D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.14694 -0.88331 -1.79140 2.46785 -0.94007 Iteration 1 RMS(Cart)= 0.02391334 RMS(Int)= 0.00018085 Iteration 2 RMS(Cart)= 0.00020532 RMS(Int)= 0.00002008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002008 ClnCor: largest displacement from symmetrization is 5.40D-12 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.94452 0.00205 -0.00228 0.00233 0.00006 3.94457 R2 4.34663 -0.00033 -0.00194 -0.00009 -0.00204 4.34459 R3 4.34663 -0.00033 -0.00194 -0.00009 -0.00204 4.34459 R4 4.29896 0.00005 -0.00233 0.00313 0.00080 4.29976 R5 4.35262 -0.00082 -0.00144 -0.00111 -0.00255 4.35007 R6 4.35262 -0.00082 -0.00144 -0.00111 -0.00255 4.35007 R7 4.29777 0.00009 0.00058 0.00025 0.00083 4.29861 R8 3.95593 0.00000 -0.00047 0.00075 0.00027 3.95620 A1 1.92022 -0.00004 0.00239 0.00044 0.00287 1.92310 A2 1.92022 -0.00004 0.00239 0.00044 0.00287 1.92310 A3 2.11939 0.00009 -0.00145 -0.00094 -0.00240 2.11699 A4 1.57622 -0.00047 -0.00341 0.00020 -0.00322 1.57300 A5 1.92570 0.00015 -0.00022 0.00010 -0.00011 1.92560 A6 1.92570 0.00015 -0.00022 0.00010 -0.00011 1.92560 A7 1.57345 -0.00025 -0.00364 0.00067 -0.00298 1.57047 A8 1.92609 0.00014 0.00211 0.00059 0.00271 1.92879 A9 1.92145 -0.00018 0.00018 -0.00026 -0.00006 1.92139 A10 1.92609 0.00014 0.00211 0.00059 0.00271 1.92879 A11 1.92145 -0.00018 0.00018 -0.00026 -0.00006 1.92139 A12 2.11850 0.00020 -0.00148 -0.00088 -0.00236 2.11614 A13 1.56530 0.00036 0.00421 -0.00017 0.00400 1.56930 A14 1.56530 0.00036 0.00421 -0.00017 0.00400 1.56930 D1 -1.99991 0.00027 0.01415 0.00427 0.01846 -1.98145 D2 -0.05402 0.00004 0.01584 0.00489 0.02070 -0.03332 D3 1.89860 0.00004 0.01420 0.00509 0.01928 1.91788 D4 1.99991 -0.00027 -0.01415 -0.00427 -0.01846 1.98145 D5 0.05402 -0.00004 -0.01584 -0.00489 -0.02070 0.03332 D6 -1.89860 -0.00004 -0.01420 -0.00509 -0.01928 -1.91788 D7 0.05394 -0.00003 -0.01581 -0.00487 -0.02067 0.03328 D8 -1.89804 -0.00011 -0.01695 -0.00586 -0.02280 -1.92083 D9 2.00024 -0.00035 -0.01697 -0.00492 -0.02191 1.97833 D10 -0.05394 0.00003 0.01581 0.00487 0.02067 -0.03328 D11 1.89804 0.00011 0.01695 0.00586 0.02280 1.92083 D12 -2.00024 0.00035 0.01697 0.00492 0.02191 -1.97833 Item Value Threshold Converged? Maximum Force 0.002054 0.000450 NO RMS Force 0.000453 0.000300 NO Maximum Displacement 0.054884 0.001800 NO RMS Displacement 0.023886 0.001200 NO Predicted change in Energy=-8.291309D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 2.452414 3.120907 -1.836572 2 13 0 1.897679 2.392879 0.039432 3 13 0 -0.123068 -0.140421 0.299869 4 17 0 2.157610 0.109747 0.112961 5 17 0 -0.384951 2.141653 0.149654 6 35 0 -0.676820 -0.870936 2.381715 7 35 0 2.682055 3.339809 1.953911 8 17 0 -0.887779 -1.066351 -1.414991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Al 2.087378 0.000000 3 Al 4.672659 3.250977 0.000000 4 Cl 3.599259 2.299057 2.301958 0.000000 5 Cl 3.599259 2.299057 2.301958 3.254936 0.000000 6 Br 6.597033 4.771458 2.274725 3.760715 3.760715 7 Br 3.803736 2.275335 4.766190 3.754656 3.754656 8 Cl 5.372872 4.673371 2.093532 3.604475 3.604475 6 7 8 6 Br 0.000000 7 Br 5.403279 0.000000 8 Cl 3.807580 6.596019 0.000000 Stoichiometry Al2Br2Cl4 Framework group CS[SG(Al2Br2Cl2),X(Cl2)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 2.333753 -2.634593 0.000000 2 13 0 0.512409 -1.614862 0.000000 3 13 0 0.435724 1.635211 0.000000 4 17 0 0.512409 0.009026 -1.627468 5 17 0 0.512409 0.009026 1.627468 6 35 0 -1.591070 2.667917 0.000000 7 35 0 -1.468685 -2.733976 0.000000 8 17 0 2.215883 2.736985 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5341244 0.2546520 0.1973915 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 87 symmetry adapted cartesian basis functions of A' symmetry. There are 43 symmetry adapted cartesian basis functions of A" symmetry. There are 82 symmetry adapted basis functions of A' symmetry. There are 42 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 824.6256240168 Hartrees. Warning! Br atom 6 may be hypervalent but has no d functions. Warning! Br atom 7 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 7 SFac= 1.31D+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. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4224. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 7.60D-03 NBF= 82 42 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 82 42 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999541 0.000000 0.000000 -0.030294 Ang= -3.47 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") 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 symmetry-blocked form, NReq=45328820. 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) = -2352.41621865 A.U. after 9 cycles NFock= 9 Conv=0.90D-08 -V/T= 2.0097 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4224. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000395615 0.000530150 -0.001944188 2 13 -0.000538240 -0.000711043 0.002078436 3 13 0.000405314 0.000507145 0.000001735 4 17 -0.000590180 0.000005940 0.000015863 5 17 0.000136124 -0.000574492 0.000005381 6 35 0.000051889 0.000065155 -0.000012468 7 35 0.000001856 0.000002737 -0.000022999 8 17 0.000137623 0.000174408 -0.000121761 ------------------------------------------------------------------- Cartesian Forces: Max 0.002078436 RMS 0.000662165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002037496 RMS 0.000409243 Search for a local minimum. Step number 13 out of a maximum of 50 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= -3.32D-05 DEPred=-8.29D-06 R= 4.01D+00 TightC=F SS= 1.41D+00 RLast= 7.25D-02 DXNew= 1.0892D+00 2.1741D-01 Trust test= 4.01D+00 RLast= 7.25D-02 DXMaxT set to 6.48D-01 ITU= 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00276 0.06392 0.09426 0.10101 0.12657 Eigenvalues --- 0.13462 0.15837 0.15872 0.15873 0.15885 Eigenvalues --- 0.17757 0.18912 0.19185 0.20661 0.43191 Eigenvalues --- 0.45214 0.47346 0.59604 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-9.74562896D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.40134 -1.34201 -0.71966 1.08013 -0.41980 Iteration 1 RMS(Cart)= 0.03134478 RMS(Int)= 0.00031717 Iteration 2 RMS(Cart)= 0.00035646 RMS(Int)= 0.00005697 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005697 ClnCor: largest displacement from symmetrization is 2.24D-12 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.94457 0.00204 0.00451 0.00052 0.00503 3.94960 R2 4.34459 -0.00015 0.00027 -0.00110 -0.00084 4.34375 R3 4.34459 -0.00015 0.00027 -0.00110 -0.00084 4.34375 R4 4.29976 -0.00002 0.00115 -0.00195 -0.00080 4.29896 R5 4.35007 -0.00060 -0.00121 -0.00164 -0.00286 4.34721 R6 4.35007 -0.00060 -0.00121 -0.00164 -0.00286 4.34721 R7 4.29861 -0.00004 -0.00132 0.00044 -0.00088 4.29773 R8 3.95620 -0.00003 0.00047 -0.00057 -0.00010 3.95610 A1 1.92310 -0.00025 0.00107 -0.00143 -0.00033 1.92276 A2 1.92310 -0.00025 0.00107 -0.00143 -0.00033 1.92276 A3 2.11699 0.00023 0.00009 0.00049 0.00058 2.11756 A4 1.57300 -0.00001 -0.00393 0.00128 -0.00279 1.57021 A5 1.92560 0.00011 0.00033 0.00063 0.00099 1.92658 A6 1.92560 0.00011 0.00033 0.00063 0.00099 1.92658 A7 1.57047 0.00019 -0.00324 0.00152 -0.00186 1.56862 A8 1.92879 -0.00002 0.00249 -0.00031 0.00220 1.93099 A9 1.92139 -0.00026 -0.00188 -0.00065 -0.00251 1.91888 A10 1.92879 -0.00002 0.00249 -0.00031 0.00220 1.93099 A11 1.92139 -0.00026 -0.00188 -0.00065 -0.00251 1.91888 A12 2.11614 0.00032 0.00090 0.00060 0.00150 2.11764 A13 1.56930 -0.00009 0.00428 -0.00126 0.00285 1.57215 A14 1.56930 -0.00009 0.00428 -0.00126 0.00285 1.57215 D1 -1.98145 0.00029 0.02125 0.00548 0.02676 -1.95470 D2 -0.03332 -0.00003 0.02101 0.00424 0.02524 -0.00807 D3 1.91788 0.00010 0.01984 0.00553 0.02534 1.94322 D4 1.98145 -0.00029 -0.02125 -0.00548 -0.02676 1.95470 D5 0.03332 0.00003 -0.02101 -0.00424 -0.02524 0.00807 D6 -1.91788 -0.00010 -0.01984 -0.00553 -0.02534 -1.94322 D7 0.03328 0.00003 -0.02096 -0.00423 -0.02521 0.00807 D8 -1.92083 -0.00002 -0.02272 -0.00446 -0.02716 -1.94799 D9 1.97833 -0.00021 -0.02454 -0.00442 -0.02898 1.94935 D10 -0.03328 -0.00003 0.02096 0.00423 0.02521 -0.00807 D11 1.92083 0.00002 0.02272 0.00446 0.02716 1.94799 D12 -1.97833 0.00021 0.02454 0.00442 0.02898 -1.94935 Item Value Threshold Converged? Maximum Force 0.002037 0.000450 NO RMS Force 0.000409 0.000300 NO Maximum Displacement 0.063009 0.001800 NO RMS Displacement 0.031335 0.001200 NO Predicted change in Energy=-1.251887D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 2.430722 3.094075 -1.853917 2 13 0 1.898731 2.394144 0.042222 3 13 0 -0.123920 -0.141577 0.304856 4 17 0 2.156926 0.112431 0.145867 5 17 0 -0.381603 2.141115 0.182502 6 35 0 -0.703671 -0.904279 2.367484 7 35 0 2.705544 3.369591 1.932401 8 17 0 -0.865588 -1.038213 -1.435438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Al 2.090039 0.000000 3 Al 4.653595 3.254224 0.000000 4 Cl 3.600598 2.298613 2.300447 0.000000 5 Cl 3.600598 2.298613 2.300447 3.249774 0.000000 6 Br 6.605413 4.801972 2.274260 3.761954 3.761954 7 Br 3.806263 2.274911 4.794066 3.755233 3.755233 8 Cl 5.302508 4.648227 2.093478 3.600014 3.600014 6 7 8 6 Br 0.000000 7 Br 5.484342 0.000000 8 Cl 3.808723 6.597276 0.000000 Stoichiometry Al2Br2Cl4 Framework group CS[SG(Al2Br2Cl2),X(Cl2)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 2.300415 -2.644395 0.000000 2 13 0 0.475434 -1.625716 0.000000 3 13 0 0.456858 1.628455 0.000000 4 17 0 0.475434 0.000126 -1.624887 5 17 0 0.475434 0.000126 1.624887 6 35 0 -1.528238 2.738254 0.000000 7 35 0 -1.504491 -2.746037 0.000000 8 17 0 2.279642 2.658072 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5372621 0.2519363 0.1960864 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 87 symmetry adapted cartesian basis functions of A' symmetry. There are 43 symmetry adapted cartesian basis functions of A" symmetry. There are 82 symmetry adapted basis functions of A' symmetry. There are 42 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 825.1468597024 Hartrees. Warning! Br atom 6 may be hypervalent but has no d functions. Warning! Br atom 7 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 7 SFac= 1.31D+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. 2 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= 7.56D-03 NBF= 82 42 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 82 42 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999957 0.000000 0.000000 0.009252 Ang= 1.06 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") 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 symmetry-blocked form, NReq=45328820. 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) = -2352.41624982 A.U. after 9 cycles NFock= 9 Conv=0.95D-08 -V/T= 2.0097 2 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=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000173391 0.000237364 -0.001129482 2 13 -0.000419713 -0.000548973 0.001316757 3 13 0.000421198 0.000528846 -0.000099303 4 17 -0.000102523 -0.000198209 -0.000029603 5 17 -0.000171235 -0.000143298 -0.000028611 6 35 0.000045773 0.000056037 0.000068657 7 35 0.000025666 0.000031539 0.000032014 8 17 0.000027442 0.000036694 -0.000130429 ------------------------------------------------------------------- Cartesian Forces: Max 0.001316757 RMS 0.000417011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001148490 RMS 0.000284704 Search for a local minimum. Step number 14 out of a maximum of 50 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 6 7 8 9 10 11 12 13 14 DE= -3.12D-05 DEPred=-1.25D-05 R= 2.49D+00 TightC=F SS= 1.41D+00 RLast= 9.23D-02 DXNew= 1.0892D+00 2.7684D-01 Trust test= 2.49D+00 RLast= 9.23D-02 DXMaxT set to 6.48D-01 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00226 0.06390 0.09443 0.09861 0.12667 Eigenvalues --- 0.13428 0.15804 0.15840 0.15858 0.15862 Eigenvalues --- 0.17773 0.18413 0.18969 0.20437 0.37988 Eigenvalues --- 0.45204 0.47350 0.49515 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-5.13825588D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.31038 -2.20873 0.37902 0.91745 -0.39813 Iteration 1 RMS(Cart)= 0.01900099 RMS(Int)= 0.00011797 Iteration 2 RMS(Cart)= 0.00013470 RMS(Int)= 0.00000864 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000864 ClnCor: largest displacement from symmetrization is 7.55D-11 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.94960 0.00115 0.00536 0.00014 0.00550 3.95510 R2 4.34375 -0.00006 0.00126 -0.00160 -0.00034 4.34341 R3 4.34375 -0.00006 0.00126 -0.00160 -0.00034 4.34341 R4 4.29896 0.00005 -0.00087 0.00081 -0.00006 4.29889 R5 4.34721 -0.00033 -0.00032 -0.00227 -0.00260 4.34462 R6 4.34721 -0.00033 -0.00032 -0.00227 -0.00260 4.34462 R7 4.29773 0.00003 0.00029 -0.00035 -0.00006 4.29767 R8 3.95610 0.00008 -0.00042 0.00144 0.00102 3.95712 A1 1.92276 -0.00028 -0.00291 -0.00024 -0.00316 1.91960 A2 1.92276 -0.00028 -0.00291 -0.00024 -0.00316 1.91960 A3 2.11756 0.00019 0.00245 -0.00053 0.00192 2.11948 A4 1.57021 0.00037 0.00070 0.00079 0.00146 1.57167 A5 1.92658 0.00002 0.00105 0.00030 0.00136 1.92794 A6 1.92658 0.00002 0.00105 0.00030 0.00136 1.92794 A7 1.56862 0.00049 0.00142 0.00110 0.00250 1.57111 A8 1.93099 -0.00014 -0.00004 -0.00015 -0.00019 1.93080 A9 1.91888 -0.00018 -0.00268 0.00021 -0.00247 1.91641 A10 1.93099 -0.00014 -0.00004 -0.00015 -0.00019 1.93080 A11 1.91888 -0.00018 -0.00268 0.00021 -0.00247 1.91641 A12 2.11764 0.00021 0.00334 -0.00071 0.00263 2.12027 A13 1.57215 -0.00043 -0.00101 -0.00094 -0.00196 1.57019 A14 1.57215 -0.00043 -0.00101 -0.00094 -0.00196 1.57019 D1 -1.95470 0.00016 0.01688 0.00039 0.01725 -1.93745 D2 -0.00807 -0.00003 0.01356 0.00040 0.01397 0.00590 D3 1.94322 0.00014 0.01513 0.00109 0.01622 1.95944 D4 1.95470 -0.00016 -0.01688 -0.00039 -0.01725 1.93745 D5 0.00807 0.00003 -0.01356 -0.00040 -0.01397 -0.00590 D6 -1.94322 -0.00014 -0.01513 -0.00109 -0.01622 -1.95944 D7 0.00807 0.00003 -0.01357 -0.00040 -0.01396 -0.00590 D8 -1.94799 0.00001 -0.01408 -0.00066 -0.01474 -1.96273 D9 1.94935 0.00001 -0.01627 0.00028 -0.01599 1.93336 D10 -0.00807 -0.00003 0.01357 0.00040 0.01396 0.00590 D11 1.94799 -0.00001 0.01408 0.00066 0.01474 1.96273 D12 -1.94935 -0.00001 0.01627 -0.00028 0.01599 -1.93336 Item Value Threshold Converged? Maximum Force 0.001148 0.000450 NO RMS Force 0.000285 0.000300 YES Maximum Displacement 0.039626 0.001800 NO RMS Displacement 0.019029 0.001200 NO Predicted change in Energy=-2.649914D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 2.413812 3.073106 -1.864448 2 13 0 1.897540 2.392581 0.046254 3 13 0 -0.122546 -0.139894 0.306828 4 17 0 2.158269 0.112070 0.164930 5 17 0 -0.381915 2.142077 0.201589 6 35 0 -0.716281 -0.919903 2.358943 7 35 0 2.718116 3.385522 1.921297 8 17 0 -0.849854 -1.018272 -1.449414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Al 2.092948 0.000000 3 Al 4.633672 3.249934 0.000000 4 Cl 3.598807 2.298433 2.299073 0.000000 5 Cl 3.598807 2.298433 2.299073 3.251893 0.000000 6 Br 6.601411 4.811771 2.274228 3.760545 3.760545 7 Br 3.810783 2.274877 4.806707 3.756826 3.756826 8 Cl 5.250061 4.628078 2.094018 3.596190 3.596190 6 7 8 6 Br 0.000000 7 Br 5.524790 0.000000 8 Cl 3.811969 6.594354 0.000000 Stoichiometry Al2Br2Cl4 Framework group CS[SG(Al2Br2Cl2),X(Cl2)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 2.307999 -2.620462 0.000000 2 13 0 0.467627 -1.623736 0.000000 3 13 0 0.454076 1.626170 0.000000 4 17 0 0.454076 0.000736 -1.625946 5 17 0 0.454076 0.000736 1.625946 6 35 0 -1.517725 2.759358 0.000000 7 35 0 -1.500027 -2.765403 0.000000 8 17 0 2.292034 2.629574 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5382758 0.2509658 0.1956685 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 87 symmetry adapted cartesian basis functions of A' symmetry. There are 43 symmetry adapted cartesian basis functions of A" symmetry. There are 82 symmetry adapted basis functions of A' symmetry. There are 42 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 825.6611441427 Hartrees. Warning! Br atom 6 may be hypervalent but has no d functions. Warning! Br atom 7 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 7 SFac= 1.31D+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. 2 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= 7.48D-03 NBF= 82 42 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 82 42 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000494 Ang= 0.06 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") 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 symmetry-blocked form, NReq=45328820. 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) = -2352.41626439 A.U. after 9 cycles NFock= 9 Conv=0.75D-08 -V/T= 2.0097 2 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=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000016557 0.000025321 -0.000254917 2 13 -0.000147410 -0.000191674 0.000399701 3 13 0.000191343 0.000243914 -0.000248308 4 17 -0.000003508 -0.000075835 0.000011786 5 17 -0.000072978 -0.000020317 0.000012789 6 35 0.000017511 0.000020904 0.000055824 7 35 -0.000000365 -0.000000032 -0.000023534 8 17 -0.000001150 -0.000002281 0.000046659 ------------------------------------------------------------------- Cartesian Forces: Max 0.000399701 RMS 0.000138488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000245152 RMS 0.000106757 Search for a local minimum. Step number 15 out of a maximum of 50 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 6 7 8 9 10 11 12 13 14 15 DE= -1.46D-05 DEPred=-2.65D-06 R= 5.50D+00 TightC=F SS= 1.41D+00 RLast= 5.44D-02 DXNew= 1.0892D+00 1.6309D-01 Trust test= 5.50D+00 RLast= 5.44D-02 DXMaxT set to 6.48D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00237 0.05614 0.09050 0.09669 0.12705 Eigenvalues --- 0.14007 0.15821 0.15842 0.15882 0.15889 Eigenvalues --- 0.16663 0.17823 0.18948 0.20919 0.23689 Eigenvalues --- 0.45211 0.47350 0.48335 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.02205651D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.62140 -0.92127 0.30759 0.04543 -0.05314 Iteration 1 RMS(Cart)= 0.00376132 RMS(Int)= 0.00001029 Iteration 2 RMS(Cart)= 0.00000537 RMS(Int)= 0.00000923 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000923 ClnCor: largest displacement from symmetrization is 3.87D-12 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95510 0.00025 0.00155 0.00015 0.00169 3.95679 R2 4.34341 -0.00005 -0.00008 -0.00045 -0.00053 4.34288 R3 4.34341 -0.00005 -0.00008 -0.00045 -0.00053 4.34288 R4 4.29889 -0.00002 0.00016 -0.00050 -0.00033 4.29856 R5 4.34462 -0.00012 -0.00077 -0.00069 -0.00145 4.34317 R6 4.34462 -0.00012 -0.00077 -0.00069 -0.00145 4.34317 R7 4.29767 0.00004 0.00013 0.00034 0.00046 4.29813 R8 3.95712 -0.00004 0.00066 -0.00077 -0.00011 3.95701 A1 1.91960 -0.00011 -0.00163 -0.00008 -0.00172 1.91788 A2 1.91960 -0.00011 -0.00163 -0.00008 -0.00172 1.91788 A3 2.11948 0.00006 0.00079 -0.00011 0.00069 2.12017 A4 1.57167 0.00021 0.00170 0.00001 0.00172 1.57339 A5 1.92794 -0.00001 0.00048 0.00015 0.00062 1.92856 A6 1.92794 -0.00001 0.00048 0.00015 0.00062 1.92856 A7 1.57111 0.00024 0.00201 0.00012 0.00215 1.57326 A8 1.93080 -0.00011 -0.00067 -0.00028 -0.00095 1.92985 A9 1.91641 0.00000 -0.00067 0.00049 -0.00019 1.91623 A10 1.93080 -0.00011 -0.00067 -0.00028 -0.00095 1.92985 A11 1.91641 0.00000 -0.00067 0.00049 -0.00019 1.91623 A12 2.12027 0.00003 0.00091 -0.00038 0.00053 2.12080 A13 1.57019 -0.00022 -0.00192 -0.00006 -0.00195 1.56823 A14 1.57019 -0.00022 -0.00192 -0.00006 -0.00195 1.56823 D1 -1.93745 0.00006 0.00372 -0.00013 0.00359 -1.93385 D2 0.00590 0.00000 0.00240 -0.00022 0.00218 0.00808 D3 1.95944 0.00008 0.00367 -0.00004 0.00364 1.96308 D4 1.93745 -0.00006 -0.00372 0.00013 -0.00359 1.93385 D5 -0.00590 0.00000 -0.00240 0.00022 -0.00218 -0.00808 D6 -1.95944 -0.00008 -0.00367 0.00004 -0.00364 -1.96308 D7 -0.00590 0.00000 -0.00241 0.00022 -0.00218 -0.00808 D8 -1.96273 0.00003 -0.00239 0.00052 -0.00188 -1.96461 D9 1.93336 0.00009 -0.00243 0.00086 -0.00157 1.93179 D10 0.00590 0.00000 0.00241 -0.00022 0.00218 0.00808 D11 1.96273 -0.00003 0.00239 -0.00052 0.00188 1.96461 D12 -1.93336 -0.00009 0.00243 -0.00086 0.00157 -1.93179 Item Value Threshold Converged? Maximum Force 0.000245 0.000450 YES RMS Force 0.000107 0.000300 YES Maximum Displacement 0.010509 0.001800 NO RMS Displacement 0.003764 0.001200 NO Predicted change in Energy=-1.273122D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 2.409345 3.067545 -1.866002 2 13 0 1.896468 2.391207 0.048081 3 13 0 -0.121310 -0.138335 0.306183 4 17 0 2.159219 0.111279 0.168030 5 17 0 -0.382841 2.142785 0.204716 6 35 0 -0.716884 -0.920626 2.357169 7 35 0 2.719667 3.387487 1.919987 8 17 0 -0.846522 -1.014054 -1.452185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Al 2.093845 0.000000 3 Al 4.626042 3.246017 0.000000 4 Cl 3.597132 2.298151 2.298304 0.000000 5 Cl 3.597132 2.298151 2.298304 3.254294 0.000000 6 Br 6.596513 4.809339 2.274474 3.758873 3.758873 7 Br 3.812135 2.274701 4.806968 3.757260 3.757260 8 Cl 5.237496 4.622834 2.093961 3.595267 3.595267 6 7 8 6 Br 0.000000 7 Br 5.528188 0.000000 8 Cl 3.812704 6.592633 0.000000 Stoichiometry Al2Br2Cl4 Framework group CS[SG(Al2Br2Cl2),X(Cl2)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 2.315518 -2.608154 0.000000 2 13 0 0.469174 -1.620632 0.000000 3 13 0 0.450616 1.625332 0.000000 4 17 0 0.450616 0.002188 -1.627147 5 17 0 0.450616 0.002188 1.627147 6 35 0 -1.522346 2.756991 0.000000 7 35 0 -1.493132 -2.771119 0.000000 8 17 0 2.288218 2.629270 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5382312 0.2510772 0.1957717 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 87 symmetry adapted cartesian basis functions of A' symmetry. There are 43 symmetry adapted cartesian basis functions of A" symmetry. There are 82 symmetry adapted basis functions of A' symmetry. There are 42 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 825.8978754061 Hartrees. Warning! Br atom 6 may be hypervalent but has no d functions. Warning! Br atom 7 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 7 SFac= 1.31D+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. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 7.44D-03 NBF= 82 42 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 82 42 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001118 Ang= -0.13 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=45328820. 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) = -2352.41626654 A.U. after 7 cycles NFock= 7 Conv=0.64D-08 -V/T= 2.0097 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000013196 -0.000016470 -0.000002344 2 13 0.000001030 0.000000553 0.000040769 3 13 0.000025669 0.000034603 -0.000137503 4 17 -0.000024134 0.000012483 0.000027612 5 17 0.000017978 -0.000021172 0.000027004 6 35 0.000009409 0.000011477 0.000016467 7 35 0.000001164 0.000001546 -0.000004932 8 17 -0.000017920 -0.000023019 0.000032926 ------------------------------------------------------------------- Cartesian Forces: Max 0.000137503 RMS 0.000034359 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000053632 RMS 0.000025966 Search for a local minimum. Step number 16 out of a maximum of 50 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 6 7 8 9 10 11 12 13 14 15 16 DE= -2.15D-06 DEPred=-1.27D-06 R= 1.69D+00 TightC=F SS= 1.41D+00 RLast= 1.08D-02 DXNew= 1.0892D+00 3.2283D-02 Trust test= 1.69D+00 RLast= 1.08D-02 DXMaxT set to 6.48D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00224 0.05532 0.07362 0.09599 0.12144 Eigenvalues --- 0.13245 0.15844 0.15853 0.15904 0.15909 Eigenvalues --- 0.17803 0.17941 0.18685 0.19601 0.23297 Eigenvalues --- 0.45217 0.47350 0.48643 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-6.71478741D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.40443 -0.57959 0.23682 -0.06007 -0.00158 Iteration 1 RMS(Cart)= 0.00044348 RMS(Int)= 0.00000449 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000449 ClnCor: largest displacement from symmetrization is 1.94D-12 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95679 -0.00001 0.00003 -0.00003 0.00000 3.95680 R2 4.34288 -0.00001 -0.00021 0.00000 -0.00021 4.34267 R3 4.34288 -0.00001 -0.00021 0.00000 -0.00021 4.34267 R4 4.29856 0.00000 -0.00017 0.00015 -0.00002 4.29854 R5 4.34317 -0.00002 -0.00031 0.00000 -0.00031 4.34285 R6 4.34317 -0.00002 -0.00031 0.00000 -0.00031 4.34285 R7 4.29813 0.00001 0.00015 0.00003 0.00018 4.29831 R8 3.95701 -0.00001 -0.00023 0.00015 -0.00008 3.95694 A1 1.91788 -0.00001 -0.00016 -0.00016 -0.00031 1.91757 A2 1.91788 -0.00001 -0.00016 -0.00016 -0.00031 1.91757 A3 2.12017 0.00001 -0.00003 0.00016 0.00014 2.12031 A4 1.57339 0.00000 0.00026 -0.00009 0.00016 1.57356 A5 1.92856 0.00000 0.00007 0.00008 0.00016 1.92872 A6 1.92856 0.00000 0.00007 0.00008 0.00016 1.92872 A7 1.57326 0.00000 0.00031 -0.00009 0.00021 1.57347 A8 1.92985 -0.00004 -0.00021 -0.00026 -0.00047 1.92938 A9 1.91623 0.00005 0.00020 0.00027 0.00048 1.91670 A10 1.92985 -0.00004 -0.00021 -0.00026 -0.00047 1.92938 A11 1.91623 0.00005 0.00020 0.00027 0.00048 1.91670 A12 2.12080 -0.00002 -0.00016 0.00003 -0.00013 2.12067 A13 1.56823 0.00000 -0.00026 0.00009 -0.00019 1.56804 A14 1.56823 0.00000 -0.00026 0.00009 -0.00019 1.56804 D1 -1.93385 0.00003 0.00011 0.00042 0.00053 -1.93333 D2 0.00808 0.00002 0.00002 0.00019 0.00021 0.00829 D3 1.96308 0.00002 0.00022 0.00025 0.00047 1.96356 D4 1.93385 -0.00003 -0.00011 -0.00042 -0.00053 1.93333 D5 -0.00808 -0.00002 -0.00002 -0.00019 -0.00021 -0.00829 D6 -1.96308 -0.00002 -0.00022 -0.00025 -0.00047 -1.96356 D7 -0.00808 -0.00002 -0.00002 -0.00019 -0.00021 -0.00829 D8 -1.96461 0.00003 0.00011 0.00016 0.00028 -1.96433 D9 1.93179 0.00005 0.00034 0.00011 0.00045 1.93224 D10 0.00808 0.00002 0.00002 0.00019 0.00021 0.00829 D11 1.96461 -0.00003 -0.00011 -0.00016 -0.00028 1.96433 D12 -1.93179 -0.00005 -0.00034 -0.00011 -0.00045 -1.93224 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.001103 0.001800 YES RMS Displacement 0.000443 0.001200 YES Predicted change in Energy=-9.817401D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0938 -DE/DX = 0.0 ! ! R2 R(2,4) 2.2982 -DE/DX = 0.0 ! ! R3 R(2,5) 2.2982 -DE/DX = 0.0 ! ! R4 R(2,7) 2.2747 -DE/DX = 0.0 ! ! R5 R(3,4) 2.2983 -DE/DX = 0.0 ! ! R6 R(3,5) 2.2983 -DE/DX = 0.0 ! ! R7 R(3,6) 2.2745 -DE/DX = 0.0 ! ! R8 R(3,8) 2.094 -DE/DX = 0.0 ! ! A1 A(1,2,4) 109.8866 -DE/DX = 0.0 ! ! A2 A(1,2,5) 109.8866 -DE/DX = 0.0 ! ! A3 A(1,2,7) 121.477 -DE/DX = 0.0 ! ! A4 A(4,2,5) 90.1488 -DE/DX = 0.0 ! ! A5 A(4,2,7) 110.4985 -DE/DX = 0.0 ! ! A6 A(5,2,7) 110.4985 -DE/DX = 0.0 ! ! A7 A(4,3,5) 90.1411 -DE/DX = 0.0 ! ! A8 A(4,3,6) 110.5721 -DE/DX = 0.0 ! ! A9 A(4,3,8) 109.7916 -DE/DX = 0.0001 ! ! A10 A(5,3,6) 110.5721 -DE/DX = 0.0 ! ! A11 A(5,3,8) 109.7916 -DE/DX = 0.0001 ! ! A12 A(6,3,8) 121.513 -DE/DX = 0.0 ! ! A13 A(2,4,3) 89.8532 -DE/DX = 0.0 ! ! A14 A(2,5,3) 89.8532 -DE/DX = 0.0 ! ! D1 D(1,2,4,3) -110.8016 -DE/DX = 0.0 ! ! D2 D(5,2,4,3) 0.4627 -DE/DX = 0.0 ! ! D3 D(7,2,4,3) 112.4763 -DE/DX = 0.0 ! ! D4 D(1,2,5,3) 110.8016 -DE/DX = 0.0 ! ! D5 D(4,2,5,3) -0.4627 -DE/DX = 0.0 ! ! D6 D(7,2,5,3) -112.4763 -DE/DX = 0.0 ! ! D7 D(5,3,4,2) -0.4627 -DE/DX = 0.0 ! ! D8 D(6,3,4,2) -112.564 -DE/DX = 0.0 ! ! D9 D(8,3,4,2) 110.6833 -DE/DX = 0.0 ! ! D10 D(4,3,5,2) 0.4627 -DE/DX = 0.0 ! ! D11 D(6,3,5,2) 112.564 -DE/DX = 0.0 ! ! D12 D(8,3,5,2) -110.6833 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 2.409345 3.067545 -1.866002 2 13 0 1.896468 2.391207 0.048081 3 13 0 -0.121310 -0.138335 0.306183 4 17 0 2.159219 0.111279 0.168030 5 17 0 -0.382841 2.142785 0.204716 6 35 0 -0.716884 -0.920626 2.357169 7 35 0 2.719667 3.387487 1.919987 8 17 0 -0.846522 -1.014054 -1.452185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Al 2.093845 0.000000 3 Al 4.626042 3.246017 0.000000 4 Cl 3.597132 2.298151 2.298304 0.000000 5 Cl 3.597132 2.298151 2.298304 3.254294 0.000000 6 Br 6.596513 4.809339 2.274474 3.758873 3.758873 7 Br 3.812135 2.274701 4.806968 3.757260 3.757260 8 Cl 5.237496 4.622834 2.093961 3.595267 3.595267 6 7 8 6 Br 0.000000 7 Br 5.528188 0.000000 8 Cl 3.812704 6.592633 0.000000 Stoichiometry Al2Br2Cl4 Framework group CS[SG(Al2Br2Cl2),X(Cl2)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 2.315518 -2.608154 0.000000 2 13 0 0.469174 -1.620632 0.000000 3 13 0 0.450616 1.625332 0.000000 4 17 0 0.450616 0.002188 -1.627147 5 17 0 0.450616 0.002188 1.627147 6 35 0 -1.522346 2.756991 0.000000 7 35 0 -1.493132 -2.771119 0.000000 8 17 0 2.288218 2.629270 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5382312 0.2510772 0.1957717 ********************************************************************** 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 -- -101.59181-101.59179-101.53726-101.53721 -56.16350 Alpha occ. eigenvalues -- -56.16346 -9.52753 -9.52747 -9.47101 -9.47095 Alpha occ. eigenvalues -- -7.28550 -7.28549 -7.28462 -7.28461 -7.28119 Alpha occ. eigenvalues -- -7.28116 -7.23064 -7.23058 -7.22597 -7.22592 Alpha occ. eigenvalues -- -7.22576 -7.22571 -4.25133 -4.25130 -2.80533 Alpha occ. eigenvalues -- -2.80529 -2.80453 -2.80448 -2.80282 -2.80279 Alpha occ. eigenvalues -- -0.91063 -0.88772 -0.83718 -0.83562 -0.78019 Alpha occ. eigenvalues -- -0.77944 -0.51122 -0.50842 -0.46390 -0.43576 Alpha occ. eigenvalues -- -0.42582 -0.41233 -0.41199 -0.40139 -0.38671 Alpha occ. eigenvalues -- -0.37259 -0.35482 -0.35256 -0.35062 -0.34939 Alpha occ. eigenvalues -- -0.32298 -0.32278 -0.31976 -0.31905 Alpha virt. eigenvalues -- -0.06383 -0.04771 -0.03210 0.01409 0.01951 Alpha virt. eigenvalues -- 0.02802 0.03038 0.05134 0.08362 0.11548 Alpha virt. eigenvalues -- 0.13385 0.14619 0.14936 0.17135 0.18198 Alpha virt. eigenvalues -- 0.19676 0.27901 0.32839 0.33001 0.33494 Alpha virt. eigenvalues -- 0.33675 0.34871 0.37526 0.37699 0.37836 Alpha virt. eigenvalues -- 0.40933 0.43203 0.43773 0.47853 0.47931 Alpha virt. eigenvalues -- 0.50577 0.51282 0.52097 0.53704 0.54156 Alpha virt. eigenvalues -- 0.54402 0.55276 0.55282 0.58694 0.61771 Alpha virt. eigenvalues -- 0.61975 0.63106 0.64141 0.65056 0.65095 Alpha virt. eigenvalues -- 0.66712 0.69182 0.74054 0.79898 0.80706 Alpha virt. eigenvalues -- 0.81575 0.84439 0.84532 0.85545 0.85677 Alpha virt. eigenvalues -- 0.85771 0.86031 0.89705 0.95223 0.95323 Alpha virt. eigenvalues -- 0.97356 0.97547 1.05753 1.06508 1.09198 Alpha virt. eigenvalues -- 1.14461 1.25499 1.25847 19.15909 19.51488 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cl 16.823471 0.420069 -0.004538 -0.018374 -0.018374 -0.000003 2 Al 0.420069 11.289909 -0.043736 0.199071 0.199071 -0.002347 3 Al -0.004538 -0.043736 11.289876 0.199006 0.199006 0.449438 4 Cl -0.018374 0.199071 0.199006 16.884261 -0.050080 -0.018012 5 Cl -0.018374 0.199071 0.199006 -0.050080 16.884261 -0.018012 6 Br -0.000003 -0.002347 0.449438 -0.018012 -0.018012 6.754802 7 Br -0.017306 0.449351 -0.002318 -0.018089 -0.018089 0.000005 8 Cl 0.000022 -0.004513 0.420023 -0.018470 -0.018470 -0.017269 7 8 1 Cl -0.017306 0.000022 2 Al 0.449351 -0.004513 3 Al -0.002318 0.420023 4 Cl -0.018089 -0.018470 5 Cl -0.018089 -0.018470 6 Br 0.000005 -0.017269 7 Br 6.755427 -0.000003 8 Cl -0.000003 16.823872 Mulliken charges: 1 1 Cl -0.184967 2 Al 0.493124 3 Al 0.493242 4 Cl -0.159314 5 Cl -0.159314 6 Br -0.148602 7 Br -0.148976 8 Cl -0.185193 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl -0.184967 2 Al 0.493124 3 Al 0.493242 4 Cl -0.159314 5 Cl -0.159314 6 Br -0.148602 7 Br -0.148976 8 Cl -0.185193 Electronic spatial extent (au): = 2830.4963 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1628 Y= 0.0051 Z= 0.0000 Tot= 0.1629 Quadrupole moment (field-independent basis, Debye-Ang): XX= -114.5132 YY= -116.8682 ZZ= -102.9094 XY= -0.0037 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.0830 YY= -5.4379 ZZ= 8.5209 XY= -0.0037 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -115.0433 YYY= -0.4879 ZZZ= 0.0000 XYY= -37.8142 XXY= -0.1893 XXZ= 0.0000 XZZ= -32.7084 YZZ= -0.1499 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1427.3666 YYYY= -3099.3634 ZZZZ= -521.3344 XXXY= 5.0233 XXXZ= 0.0000 YYYX= 4.5496 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -767.9083 XXZZ= -330.3713 YYZZ= -573.0536 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 1.4174 N-N= 8.258978754061D+02 E-N=-7.235222777925D+03 KE= 2.329922712622D+03 Symmetry A' KE= 1.735904812185D+03 Symmetry A" KE= 5.940179004368D+02 1\1\GINC-CX1-15-35-1\FOpt\RB3LYP\Gen\Al2Br2Cl4\SCAN-USER-1\03-Mar-2014 \0\\# opt=maxcycle=50 b3lyp/gen geom=connectivity gfinput pseudo=read\ \Al2Br2Cl4_CN_1\\0,1\Cl,2.4093450527,3.067544634,-1.8660016842\Al,1.89 64679443,2.3912069866,0.0480807061\Al,-0.1213097165,-0.1383354676,0.30 61828284\Cl,2.159218545,0.1112787308,0.1680299283\Cl,-0.3828412266,2.1 427845012,0.2047156889\Br,-0.716884418,-0.920626364,2.3571688002\Br,2. 719667254,3.3874874713,1.9199867111\Cl,-0.8465223558,-1.0140537847,-1. 4521850218\\Version=ES64L-G09RevD.01\State=1-A'\HF=-2352.4162665\RMSD= 6.399e-09\RMSF=3.436e-05\Dipole=-0.0047693,-0.0048172,-0.0637208\Quadr upole=2.2945902,0.0055586,-2.3001488,-5.0559779,0.002736,0.159362\PG=C S [SG(Al2Br2Cl2),X(Cl2)]\\@ BOOKS ARE LIGHTHOUSES ERECTED IN THE GREAT SEA OF TIME. -- E.P.WHIPPLE Job cpu time: 0 days 0 hours 9 minutes 18.4 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 3 14:08:42 2014.