Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/83285/Gau-5802.inp" -scrdir="/home/scan-user-1/run/83285/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 5803. 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 18-Nov-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5763351.cx1b/rwf ------------------------------------------------------------- # opt b3lyp/gen nosymm geom=connectivity gfinput pseudo=cards ------------------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,15=1,17=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; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 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; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------- 2Br inmid optimisation ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 0. 1.09123 0. Al 0. -1.09123 0. Br 0. 0. -1.09126 Br 0. 0. 1.09126 Cl -1.82939 2.3839 0. Cl 1.82939 2.3839 0. Cl -1.82939 -2.3839 0. Cl 1.82939 -2.3839 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.5432 estimate D2E/DX2 ! ! R2 R(1,4) 1.5432 estimate D2E/DX2 ! ! R3 R(1,5) 2.24 estimate D2E/DX2 ! ! R4 R(1,6) 2.24 estimate D2E/DX2 ! ! R5 R(2,3) 1.5432 estimate D2E/DX2 ! ! R6 R(2,4) 1.5432 estimate D2E/DX2 ! ! R7 R(2,7) 2.24 estimate D2E/DX2 ! ! R8 R(2,8) 2.24 estimate D2E/DX2 ! ! A1 A(3,1,4) 90.0017 estimate D2E/DX2 ! ! A2 A(3,1,5) 114.0825 estimate D2E/DX2 ! ! A3 A(3,1,6) 114.0825 estimate D2E/DX2 ! ! A4 A(4,1,5) 114.0825 estimate D2E/DX2 ! ! A5 A(4,1,6) 114.0825 estimate D2E/DX2 ! ! A6 A(5,1,6) 109.509 estimate D2E/DX2 ! ! A7 A(3,2,4) 90.0017 estimate D2E/DX2 ! ! A8 A(3,2,7) 114.0825 estimate D2E/DX2 ! ! A9 A(3,2,8) 114.0825 estimate D2E/DX2 ! ! A10 A(4,2,7) 114.0825 estimate D2E/DX2 ! ! A11 A(4,2,8) 114.0825 estimate D2E/DX2 ! ! A12 A(7,2,8) 109.509 estimate D2E/DX2 ! ! A13 A(1,3,2) 89.9983 estimate D2E/DX2 ! ! A14 A(1,4,2) 89.9983 estimate D2E/DX2 ! ! D1 D(4,1,3,2) 0.0 estimate D2E/DX2 ! ! D2 D(5,1,3,2) -116.5494 estimate D2E/DX2 ! ! D3 D(6,1,3,2) 116.5494 estimate D2E/DX2 ! ! D4 D(3,1,4,2) 0.0 estimate D2E/DX2 ! ! D5 D(5,1,4,2) 116.5494 estimate D2E/DX2 ! ! D6 D(6,1,4,2) -116.5494 estimate D2E/DX2 ! ! D7 D(4,2,3,1) 0.0 estimate D2E/DX2 ! ! D8 D(7,2,3,1) 116.5494 estimate D2E/DX2 ! ! D9 D(8,2,3,1) -116.5494 estimate D2E/DX2 ! ! D10 D(3,2,4,1) 0.0 estimate D2E/DX2 ! ! D11 D(7,2,4,1) -116.5494 estimate D2E/DX2 ! ! D12 D(8,2,4,1) 116.5494 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 44 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.091226 0.000000 2 13 0 0.000000 -1.091226 0.000000 3 35 0 0.000000 0.000000 -1.091258 4 35 0 0.000000 0.000000 1.091258 5 17 0 -1.829390 2.383896 0.000000 6 17 0 1.829390 2.383896 0.000000 7 17 0 -1.829390 -2.383896 0.000000 8 17 0 1.829390 -2.383896 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.182451 0.000000 3 Br 1.543249 1.543249 0.000000 4 Br 1.543249 1.543249 2.182517 0.000000 5 Cl 2.240014 3.927230 3.196947 3.196947 0.000000 6 Cl 2.240014 3.927230 3.196947 3.196947 3.658779 7 Cl 3.927230 2.240014 3.196947 3.196947 4.767792 8 Cl 3.927230 2.240014 3.196947 3.196947 6.009867 6 7 8 6 Cl 0.000000 7 Cl 6.009867 0.000000 8 Cl 4.767792 3.658779 0.000000 Symmetry turned off by external request. Stoichiometry Al2Br2Cl4 Framework group D2H[C2(Al.Al),C2"(Br.Br),SG"(Cl4)] Deg. of freedom 4 Full point group D2H NOp 8 Rotational constants (GHZ): 0.7703064 0.4826357 0.3807628 General basis read from cards: (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 13 No pseudopotential on this center. 2 13 No pseudopotential on this center. 3 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 4 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 5 17 No pseudopotential on this center. 6 17 No pseudopotential on this center. 7 17 No pseudopotential on this center. 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 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 3 0 S 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 **** 4 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 **** 5 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.2518010000D+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 **** 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 **** 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 861.8465617130 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 695 LenP2D= 4224. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 9.28D-04 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230191. 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) = -2350.38227748 A.U. after 13 cycles NFock= 13 Conv=0.26D-08 -V/T= 2.0062 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.52211-101.52210-101.52209-101.52209 -56.17573 Alpha occ. eigenvalues -- -56.17566 -9.45425 -9.45422 -9.45420 -9.45420 Alpha occ. eigenvalues -- -7.21386 -7.21386 -7.21384 -7.21384 -7.20935 Alpha occ. eigenvalues -- -7.20934 -7.20934 -7.20933 -7.20928 -7.20928 Alpha occ. eigenvalues -- -7.20926 -7.20926 -4.36351 -4.36198 -2.92390 Alpha occ. eigenvalues -- -2.91945 -2.91774 -2.91474 -2.88815 -2.88737 Alpha occ. eigenvalues -- -1.20067 -0.97029 -0.82439 -0.81638 -0.81301 Alpha occ. eigenvalues -- -0.80958 -0.65320 -0.64772 -0.64064 -0.58110 Alpha occ. eigenvalues -- -0.48974 -0.42549 -0.39946 -0.39306 -0.39027 Alpha occ. eigenvalues -- -0.36483 -0.34940 -0.34274 -0.33859 -0.33433 Alpha occ. eigenvalues -- -0.33232 -0.32409 -0.32165 -0.32081 Alpha virt. eigenvalues -- -0.05319 -0.00287 0.00993 0.01674 0.02198 Alpha virt. eigenvalues -- 0.03442 0.05183 0.05490 0.08803 0.08851 Alpha virt. eigenvalues -- 0.11936 0.13935 0.14079 0.19227 0.20068 Alpha virt. eigenvalues -- 0.20245 0.25118 0.27400 0.29775 0.30235 Alpha virt. eigenvalues -- 0.30525 0.35637 0.35705 0.35778 0.39147 Alpha virt. eigenvalues -- 0.41963 0.43015 0.43490 0.44374 0.46761 Alpha virt. eigenvalues -- 0.51819 0.52030 0.53744 0.54499 0.55867 Alpha virt. eigenvalues -- 0.57750 0.58765 0.60220 0.61119 0.65456 Alpha virt. eigenvalues -- 0.67136 0.69303 0.70419 0.71297 0.85289 Alpha virt. eigenvalues -- 0.86447 0.86713 0.86929 0.87033 0.87248 Alpha virt. eigenvalues -- 0.87451 0.88126 0.89718 0.89813 0.90135 Alpha virt. eigenvalues -- 0.91637 0.92158 0.95070 0.95728 0.97841 Alpha virt. eigenvalues -- 0.99948 1.05483 1.13786 1.15978 1.18292 Alpha virt. eigenvalues -- 1.21097 1.28566 1.29856 19.92466 20.66949 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 13.643527 -0.977807 0.357660 0.357660 0.376953 0.376953 2 Al -0.977807 13.643527 0.357660 0.357660 -0.011220 -0.011220 3 Br 0.357660 0.357660 5.287074 -0.489365 -0.031357 -0.031357 4 Br 0.357660 0.357660 -0.489365 5.287074 -0.031357 -0.031357 5 Cl 0.376953 -0.011220 -0.031357 -0.031357 16.967803 -0.020797 6 Cl 0.376953 -0.011220 -0.031357 -0.031357 -0.020797 16.967803 7 Cl -0.011220 0.376953 -0.031357 -0.031357 0.000003 -0.000081 8 Cl -0.011220 0.376953 -0.031357 -0.031357 -0.000081 0.000003 7 8 1 Al -0.011220 -0.011220 2 Al 0.376953 0.376953 3 Br -0.031357 -0.031357 4 Br -0.031357 -0.031357 5 Cl 0.000003 -0.000081 6 Cl -0.000081 0.000003 7 Cl 16.967803 -0.020797 8 Cl -0.020797 16.967803 Mulliken charges: 1 1 Al -1.112503 2 Al -1.112503 3 Br 1.612398 4 Br 1.612398 5 Cl -0.249947 6 Cl -0.249947 7 Cl -0.249947 8 Cl -0.249947 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al -1.112503 2 Al -1.112503 3 Br 1.612398 4 Br 1.612398 5 Cl -0.249947 6 Cl -0.249947 7 Cl -0.249947 8 Cl -0.249947 Electronic spatial extent (au): = 2612.6679 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -115.8104 YY= -125.4946 ZZ= -94.7991 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.7757 YY= -13.4599 ZZ= 17.2356 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1200.2865 YYYY= -2218.9990 ZZZZ= -305.7578 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -597.0336 XXZZ= -249.7853 YYZZ= -397.3125 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 8.618465617130D+02 E-N=-7.306488348360D+03 KE= 2.335968543886D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 695 LenP2D= 4224. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000000 1.409027144 0.000000000 2 13 0.000000000 -1.409027144 0.000000000 3 35 0.000000000 0.000000000 -1.666419387 4 35 0.000000000 0.000000000 1.666419387 5 17 0.020310233 -0.014971684 0.000000000 6 17 -0.020310233 -0.014971684 0.000000000 7 17 0.020310233 0.014971684 0.000000000 8 17 -0.020310233 0.014971684 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 1.666419387 RMS 0.630051875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 1.076749493 RMS 0.372375332 Search for a local minimum. Step number 1 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.11574 0.16371 0.17087 0.17087 0.17087 Eigenvalues --- 0.17087 0.19032 0.19032 0.19032 0.19032 Eigenvalues --- 0.19631 0.19967 0.20423 0.25000 1.06513 Eigenvalues --- 1.12417 1.32973 1.32973 RFO step: Lambda=-1.61588984D+00 EMin= 1.15738071D-01 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.402 Iteration 1 RMS(Cart)= 0.04438935 RMS(Int)= 0.00049866 Iteration 2 RMS(Cart)= 0.00071619 RMS(Int)= 0.00002061 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00002061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91632 1.07675 0.00000 0.14713 0.14713 3.06345 R2 2.91632 1.07675 0.00000 0.14713 0.14713 3.06345 R3 4.23301 -0.02523 0.00000 -0.00568 -0.00568 4.22733 R4 4.23301 -0.02523 0.00000 -0.00568 -0.00568 4.22733 R5 2.91632 1.07675 0.00000 0.14713 0.14713 3.06345 R6 2.91632 1.07675 0.00000 0.14713 0.14713 3.06345 R7 4.23301 -0.02523 0.00000 -0.00568 -0.00568 4.22733 R8 4.23301 -0.02523 0.00000 -0.00568 -0.00568 4.22733 A1 1.57083 0.12564 0.00000 0.02722 0.02723 1.59805 A2 1.99112 -0.02946 0.00000 -0.00629 -0.00630 1.98482 A3 1.99112 -0.02946 0.00000 -0.00629 -0.00630 1.98482 A4 1.99112 -0.02946 0.00000 -0.00629 -0.00630 1.98482 A5 1.99112 -0.02946 0.00000 -0.00629 -0.00630 1.98482 A6 1.91129 0.00436 0.00000 0.00065 0.00058 1.91188 A7 1.57083 0.12564 0.00000 0.02722 0.02723 1.59805 A8 1.99112 -0.02946 0.00000 -0.00629 -0.00630 1.98482 A9 1.99112 -0.02946 0.00000 -0.00629 -0.00630 1.98482 A10 1.99112 -0.02946 0.00000 -0.00629 -0.00630 1.98482 A11 1.99112 -0.02946 0.00000 -0.00629 -0.00630 1.98482 A12 1.91129 0.00436 0.00000 0.00065 0.00058 1.91188 A13 1.57077 -0.12564 0.00000 -0.02722 -0.02723 1.54354 A14 1.57077 -0.12564 0.00000 -0.02722 -0.02723 1.54354 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.03417 -0.02327 0.00000 -0.00517 -0.00514 -2.03931 D3 2.03417 0.02327 0.00000 0.00517 0.00514 2.03931 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 2.03417 0.02327 0.00000 0.00517 0.00514 2.03931 D6 -2.03417 -0.02327 0.00000 -0.00517 -0.00514 -2.03931 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.03417 0.02327 0.00000 0.00517 0.00514 2.03931 D9 -2.03417 -0.02327 0.00000 -0.00517 -0.00514 -2.03931 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -2.03417 -0.02327 0.00000 -0.00517 -0.00514 -2.03931 D12 2.03417 0.02327 0.00000 0.00517 0.00514 2.03931 Item Value Threshold Converged? Maximum Force 1.076749 0.000450 NO RMS Force 0.372375 0.000300 NO Maximum Displacement 0.133324 0.001800 NO RMS Displacement 0.044158 0.001200 NO Predicted change in Energy=-5.923839D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.130568 0.000000 2 13 0 0.000000 -1.130568 0.000000 3 35 0 0.000000 0.000000 -1.161810 4 35 0 0.000000 0.000000 1.161810 5 17 0 -1.827311 2.420968 0.000000 6 17 0 1.827311 2.420968 0.000000 7 17 0 -1.827311 -2.420968 0.000000 8 17 0 1.827311 -2.420968 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.261135 0.000000 3 Br 1.621106 1.621106 0.000000 4 Br 1.621106 1.621106 2.323620 0.000000 5 Cl 2.237007 3.994055 3.248070 3.248070 0.000000 6 Cl 2.237007 3.994055 3.248070 3.248070 3.654623 7 Cl 3.994055 2.237007 3.248070 3.248070 4.841937 8 Cl 3.994055 2.237007 3.248070 3.248070 6.066351 6 7 8 6 Cl 0.000000 7 Cl 6.066351 0.000000 8 Cl 4.841937 3.654623 0.000000 Symmetry turned off by external request. Stoichiometry Al2Br2Cl4 Framework group D2H[C2(Al.Al),C2"(Br.Br),SG"(Cl4)] Deg. of freedom 4 Full point group D2H NOp 8 Rotational constants (GHZ): 0.7430933 0.4586661 0.3727396 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 848.1510900345 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 695 LenP2D= 4207. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 1.05D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230191. 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) = -2350.94499499 A.U. after 14 cycles NFock= 14 Conv=0.20D-08 -V/T= 2.0070 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 695 LenP2D= 4207. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000000 1.057789604 0.000000000 2 13 0.000000000 -1.057789604 0.000000000 3 35 0.000000000 0.000000000 -1.237396283 4 35 0.000000000 0.000000000 1.237396283 5 17 0.020009793 -0.014962144 0.000000000 6 17 -0.020009793 -0.014962144 0.000000000 7 17 0.020009793 0.014962144 0.000000000 8 17 -0.020009793 0.014962144 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 1.237396283 RMS 0.470045824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.801826086 RMS 0.276852262 Search for a local minimum. Step number 2 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.63D-01 DEPred=-5.92D-01 R= 9.50D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0106D-01 Trust test= 9.50D-01 RLast= 3.00D-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)= 0.05802237 RMS(Int)= 0.03200817 Iteration 2 RMS(Cart)= 0.03053059 RMS(Int)= 0.00012741 Iteration 3 RMS(Cart)= 0.00005527 RMS(Int)= 0.00012254 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012254 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.06345 0.80183 0.29426 0.00000 0.29426 3.35770 R2 3.06345 0.80183 0.29426 0.00000 0.29426 3.35770 R3 4.22733 -0.02498 -0.01137 0.00000 -0.01137 4.21597 R4 4.22733 -0.02498 -0.01137 0.00000 -0.01137 4.21597 R5 3.06345 0.80183 0.29426 0.00000 0.29426 3.35770 R6 3.06345 0.80183 0.29426 0.00000 0.29426 3.35770 R7 4.22733 -0.02498 -0.01137 0.00000 -0.01137 4.21597 R8 4.22733 -0.02498 -0.01137 0.00000 -0.01137 4.21597 A1 1.59805 0.08215 0.05445 0.00000 0.05448 1.65253 A2 1.98482 -0.01962 -0.01260 0.00000 -0.01267 1.97215 A3 1.98482 -0.01962 -0.01260 0.00000 -0.01267 1.97215 A4 1.98482 -0.01962 -0.01260 0.00000 -0.01267 1.97215 A5 1.98482 -0.01962 -0.01260 0.00000 -0.01267 1.97215 A6 1.91188 0.00346 0.00117 0.00000 0.00081 1.91268 A7 1.59805 0.08215 0.05445 0.00000 0.05448 1.65253 A8 1.98482 -0.01962 -0.01260 0.00000 -0.01267 1.97215 A9 1.98482 -0.01962 -0.01260 0.00000 -0.01267 1.97215 A10 1.98482 -0.01962 -0.01260 0.00000 -0.01267 1.97215 A11 1.98482 -0.01962 -0.01260 0.00000 -0.01267 1.97215 A12 1.91188 0.00346 0.00117 0.00000 0.00081 1.91268 A13 1.54354 -0.08215 -0.05445 0.00000 -0.05448 1.48906 A14 1.54354 -0.08215 -0.05445 0.00000 -0.05448 1.48906 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.03931 -0.01462 -0.01028 0.00000 -0.01012 -2.04943 D3 2.03931 0.01462 0.01028 0.00000 0.01012 2.04943 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 2.03931 0.01462 0.01028 0.00000 0.01012 2.04943 D6 -2.03931 -0.01462 -0.01028 0.00000 -0.01012 -2.04943 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.03931 0.01462 0.01028 0.00000 0.01012 2.04943 D9 -2.03931 -0.01462 -0.01028 0.00000 -0.01012 -2.04943 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -2.03931 -0.01462 -0.01028 0.00000 -0.01012 -2.04943 D12 2.03931 0.01462 0.01028 0.00000 0.01012 2.04943 Item Value Threshold Converged? Maximum Force 0.801826 0.000450 NO RMS Force 0.276852 0.000300 NO Maximum Displacement 0.273774 0.001800 NO RMS Displacement 0.086978 0.001200 NO Predicted change in Energy=-6.312109D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.204021 0.000000 2 13 0 0.000000 -1.204021 0.000000 3 35 0 0.000000 0.000000 -1.306685 4 35 0 0.000000 0.000000 1.306685 5 17 0 -1.822918 2.490217 0.000000 6 17 0 1.822918 2.490217 0.000000 7 17 0 -1.822918 -2.490217 0.000000 8 17 0 1.822918 -2.490217 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.408043 0.000000 3 Br 1.776821 1.776821 0.000000 4 Br 1.776821 1.776821 2.613370 0.000000 5 Cl 2.230993 4.119518 3.351363 3.351363 0.000000 6 Cl 2.230993 4.119518 3.351363 3.351363 3.645835 7 Cl 4.119518 2.230993 3.351363 3.351363 4.980434 8 Cl 4.119518 2.230993 3.351363 3.351363 6.172264 6 7 8 6 Cl 0.000000 7 Cl 6.172264 0.000000 8 Cl 4.980434 3.645835 0.000000 Symmetry turned off by external request. Stoichiometry Al2Br2Cl4 Framework group D2H[C2(Al.Al),C2"(Br.Br),SG"(Cl4)] Deg. of freedom 4 Full point group D2H NOp 8 Rotational constants (GHZ): 0.6882419 0.4159102 0.3583152 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 823.8841141680 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 691 LenP2D= 4165. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 1.31D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230191. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2351.66977693 A.U. after 13 cycles NFock= 13 Conv=0.78D-08 -V/T= 2.0081 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 691 LenP2D= 4165. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000000 0.596906308 0.000000000 2 13 0.000000000 -0.596906308 0.000000000 3 35 0.000000000 0.000000000 -0.672365317 4 35 0.000000000 0.000000000 0.672365317 5 17 0.019626550 -0.015493684 0.000000000 6 17 -0.019626550 -0.015493684 0.000000000 7 17 0.019626550 0.015493684 0.000000000 8 17 -0.019626550 0.015493684 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.672365317 RMS 0.259747116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.438971652 RMS 0.151176666 Search for a local minimum. Step number 3 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Linear search step of 1.200 exceeds DXMaxT= 0.505 scaled by 0.841 Quartic linear search produced a step of 1.68172. Iteration 1 RMS(Cart)= 0.06131754 RMS(Int)= 0.10021646 Iteration 2 RMS(Cart)= 0.06427351 RMS(Int)= 0.03159465 Iteration 3 RMS(Cart)= 0.03010650 RMS(Int)= 0.00036195 Iteration 4 RMS(Cart)= 0.00000474 RMS(Int)= 0.00036194 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00036194 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35770 0.43897 0.49486 0.00000 0.49486 3.85256 R2 3.35770 0.43897 0.49486 0.00000 0.49486 3.85256 R3 4.21597 -0.02497 -0.01911 0.00000 -0.01911 4.19685 R4 4.21597 -0.02497 -0.01911 0.00000 -0.01911 4.19685 R5 3.35770 0.43897 0.49486 0.00000 0.49486 3.85256 R6 3.35770 0.43897 0.49486 0.00000 0.49486 3.85256 R7 4.21597 -0.02497 -0.01911 0.00000 -0.01911 4.19685 R8 4.21597 -0.02497 -0.01911 0.00000 -0.01911 4.19685 A1 1.65253 0.02819 0.09162 0.00000 0.09167 1.74421 A2 1.97215 -0.00750 -0.02131 0.00000 -0.02153 1.95061 A3 1.97215 -0.00750 -0.02131 0.00000 -0.02153 1.95061 A4 1.97215 -0.00750 -0.02131 0.00000 -0.02153 1.95061 A5 1.97215 -0.00750 -0.02131 0.00000 -0.02153 1.95061 A6 1.91268 0.00335 0.00136 0.00000 0.00028 1.91296 A7 1.65253 0.02819 0.09162 0.00000 0.09167 1.74421 A8 1.97215 -0.00750 -0.02131 0.00000 -0.02153 1.95061 A9 1.97215 -0.00750 -0.02131 0.00000 -0.02153 1.95061 A10 1.97215 -0.00750 -0.02131 0.00000 -0.02153 1.95061 A11 1.97215 -0.00750 -0.02131 0.00000 -0.02153 1.95061 A12 1.91268 0.00335 0.00136 0.00000 0.00028 1.91296 A13 1.48906 -0.02819 -0.09162 0.00000 -0.09167 1.39739 A14 1.48906 -0.02819 -0.09162 0.00000 -0.09167 1.39739 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.04943 -0.00386 -0.01702 0.00000 -0.01656 -2.06599 D3 2.04943 0.00386 0.01702 0.00000 0.01656 2.06599 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 2.04943 0.00386 0.01702 0.00000 0.01656 2.06599 D6 -2.04943 -0.00386 -0.01702 0.00000 -0.01656 -2.06599 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.04943 0.00386 0.01702 0.00000 0.01656 2.06599 D9 -2.04943 -0.00386 -0.01702 0.00000 -0.01656 -2.06599 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -2.04943 -0.00386 -0.01702 0.00000 -0.01656 -2.06599 D12 2.04943 0.00386 0.01702 0.00000 0.01656 2.06599 Item Value Threshold Converged? Maximum Force 0.438972 0.000450 NO RMS Force 0.151177 0.000300 NO Maximum Displacement 0.480567 0.001800 NO RMS Displacement 0.142600 0.001200 NO Predicted change in Energy=-2.594370D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.311321 0.000000 2 13 0 0.000000 -1.311321 0.000000 3 35 0 0.000000 0.000000 -1.560990 4 35 0 0.000000 0.000000 1.560990 5 17 0 -1.814833 2.591431 0.000000 6 17 0 1.814833 2.591431 0.000000 7 17 0 -1.814833 -2.591431 0.000000 8 17 0 1.814833 -2.591431 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.622641 0.000000 3 Br 2.038688 2.038688 0.000000 4 Br 2.038688 2.038688 3.121979 0.000000 5 Cl 2.220878 4.304078 3.527863 3.527863 0.000000 6 Cl 2.220878 4.304078 3.527863 3.527863 3.629665 7 Cl 4.304078 2.220878 3.527863 3.527863 5.182862 8 Cl 4.304078 2.220878 3.527863 3.527863 6.327442 6 7 8 6 Cl 0.000000 7 Cl 6.327442 0.000000 8 Cl 5.182862 3.629665 0.000000 Symmetry turned off by external request. Stoichiometry Al2Br2Cl4 Framework group D2H[C2(Al.Al),C2"(Br.Br),SG"(Cl4)] Deg. of freedom 4 Full point group D2H NOp 8 Rotational constants (GHZ): 0.5978730 0.3567229 0.3385388 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 790.6289086364 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 687 LenP2D= 4123. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 1.88D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230191. 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) = -2352.20689480 A.U. after 13 cycles NFock= 13 Conv=0.27D-08 -V/T= 2.0092 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 687 LenP2D= 4123. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000000 0.232612382 0.000000000 2 13 0.000000000 -0.232612382 0.000000000 3 35 0.000000000 0.000000000 -0.213194738 4 35 0.000000000 0.000000000 0.213194738 5 17 0.019208126 -0.017329615 0.000000000 6 17 -0.019208126 -0.017329615 0.000000000 7 17 0.019208126 0.017329615 0.000000000 8 17 -0.019208126 0.017329615 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.232612382 RMS 0.091696534 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.145283316 RMS 0.050838197 Search for a local minimum. Step number 4 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 ITU= 0 0 1 0 Use linear search instead of GDIIS. Linear search step of 2.018 exceeds DXMaxT= 0.505 scaled by 0.500 Quartic linear search produced a step of 0.99994. Iteration 1 RMS(Cart)= 0.06481079 RMS(Int)= 0.10026297 Iteration 2 RMS(Cart)= 0.06251599 RMS(Int)= 0.03164525 Iteration 3 RMS(Cart)= 0.02940966 RMS(Int)= 0.00044429 Iteration 4 RMS(Cart)= 0.00000399 RMS(Int)= 0.00044428 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00044428 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.85256 0.14528 0.49483 0.00000 0.49483 4.34739 R2 3.85256 0.14528 0.49483 0.00000 0.49483 4.34739 R3 4.19685 -0.02569 -0.01911 0.00000 -0.01911 4.17774 R4 4.19685 -0.02569 -0.01911 0.00000 -0.01911 4.17774 R5 3.85256 0.14528 0.49483 0.00000 0.49483 4.34739 R6 3.85256 0.14528 0.49483 0.00000 0.49483 4.34739 R7 4.19685 -0.02569 -0.01911 0.00000 -0.01911 4.17774 R8 4.19685 -0.02569 -0.01911 0.00000 -0.01911 4.17774 A1 1.74421 -0.01173 0.09167 0.00000 0.09171 1.83591 A2 1.95061 0.00111 -0.02153 0.00000 -0.02183 1.92878 A3 1.95061 0.00111 -0.02153 0.00000 -0.02183 1.92878 A4 1.95061 0.00111 -0.02153 0.00000 -0.02183 1.92878 A5 1.95061 0.00111 -0.02153 0.00000 -0.02183 1.92878 A6 1.91296 0.00591 0.00028 0.00000 -0.00104 1.91192 A7 1.74421 -0.01173 0.09167 0.00000 0.09171 1.83591 A8 1.95061 0.00111 -0.02153 0.00000 -0.02183 1.92878 A9 1.95061 0.00111 -0.02153 0.00000 -0.02183 1.92878 A10 1.95061 0.00111 -0.02153 0.00000 -0.02183 1.92878 A11 1.95061 0.00111 -0.02153 0.00000 -0.02183 1.92878 A12 1.91296 0.00591 0.00028 0.00000 -0.00104 1.91192 A13 1.39739 0.01173 -0.09167 0.00000 -0.09171 1.30568 A14 1.39739 0.01173 -0.09167 0.00000 -0.09171 1.30568 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.06599 0.00468 -0.01656 0.00000 -0.01600 -2.08199 D3 2.06599 -0.00468 0.01656 0.00000 0.01600 2.08199 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 2.06599 -0.00468 0.01656 0.00000 0.01600 2.08199 D6 -2.06599 0.00468 -0.01656 0.00000 -0.01600 -2.08199 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.06599 -0.00468 0.01656 0.00000 0.01600 2.08199 D9 -2.06599 0.00468 -0.01656 0.00000 -0.01600 -2.08199 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -2.06599 0.00468 -0.01656 0.00000 -0.01600 -2.08199 D12 2.06599 -0.00468 0.01656 0.00000 0.01600 2.08199 Item Value Threshold Converged? Maximum Force 0.145283 0.000450 NO RMS Force 0.050838 0.000300 NO Maximum Displacement 0.503559 0.001800 NO RMS Displacement 0.138856 0.001200 NO Predicted change in Energy=-1.481426D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.397453 0.000000 2 13 0 0.000000 -1.397453 0.000000 3 35 0 0.000000 0.000000 -1.827462 4 35 0 0.000000 0.000000 1.827462 5 17 0 -1.805902 2.672677 0.000000 6 17 0 1.805902 2.672677 0.000000 7 17 0 -1.805902 -2.672677 0.000000 8 17 0 1.805902 -2.672677 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.794905 0.000000 3 Br 2.300541 2.300541 0.000000 4 Br 2.300541 2.300541 3.654924 0.000000 5 Cl 2.210764 4.452779 3.707304 3.707304 0.000000 6 Cl 2.210764 4.452779 3.707304 3.707304 3.611804 7 Cl 4.452779 2.210764 3.707304 3.707304 5.345354 8 Cl 4.452779 2.210764 3.707304 3.707304 6.451196 6 7 8 6 Cl 0.000000 7 Cl 6.451196 0.000000 8 Cl 5.345354 3.611804 0.000000 Symmetry turned off by external request. Stoichiometry Al2Br2Cl4 Framework group D2H[C2(Al.Al),C2'(Br.Br),SG'(Cl4)] Deg. of freedom 4 Full point group D2H NOp 8 Rotational constants (GHZ): 0.5139689 0.3238126 0.3097339 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 764.6796443951 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 687 LenP2D= 4066. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 2.70D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230191. 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) = -2352.35779356 A.U. after 13 cycles NFock= 13 Conv=0.43D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 687 LenP2D= 4066. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000000 0.099115491 0.000000000 2 13 0.000000000 -0.099115491 0.000000000 3 35 0.000000000 0.000000000 -0.034040993 4 35 0.000000000 0.000000000 0.034040993 5 17 0.018685922 -0.019367339 0.000000000 6 17 -0.018685922 -0.019367339 0.000000000 7 17 0.018685922 0.019367339 0.000000000 8 17 -0.018685922 0.019367339 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.099115491 RMS 0.032185898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031859445 RMS 0.017355551 Search for a local minimum. Step number 5 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 1 0 Use linear search instead of GDIIS. Linear search step of 0.669 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 0.66289. Iteration 1 RMS(Cart)= 0.05813892 RMS(Int)= 0.04358277 Iteration 2 RMS(Cart)= 0.03893036 RMS(Int)= 0.00024216 Iteration 3 RMS(Cart)= 0.00006877 RMS(Int)= 0.00024035 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00024035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34739 0.03186 0.32802 0.00000 0.32802 4.67541 R2 4.34739 0.03186 0.32802 0.00000 0.32802 4.67541 R3 4.17774 -0.02644 -0.01267 0.00000 -0.01267 4.16507 R4 4.17774 -0.02644 -0.01267 0.00000 -0.01267 4.16507 R5 4.34739 0.03186 0.32802 0.00000 0.32802 4.67541 R6 4.34739 0.03186 0.32802 0.00000 0.32802 4.67541 R7 4.17774 -0.02644 -0.01267 0.00000 -0.01267 4.16507 R8 4.17774 -0.02644 -0.01267 0.00000 -0.01267 4.16507 A1 1.83591 -0.02514 0.06079 0.00000 0.06080 1.89671 A2 1.92878 0.00361 -0.01447 0.00000 -0.01464 1.91414 A3 1.92878 0.00361 -0.01447 0.00000 -0.01464 1.91414 A4 1.92878 0.00361 -0.01447 0.00000 -0.01464 1.91414 A5 1.92878 0.00361 -0.01447 0.00000 -0.01464 1.91414 A6 1.91192 0.00959 -0.00069 0.00000 -0.00141 1.91051 A7 1.83591 -0.02514 0.06079 0.00000 0.06080 1.89671 A8 1.92878 0.00361 -0.01447 0.00000 -0.01464 1.91414 A9 1.92878 0.00361 -0.01447 0.00000 -0.01464 1.91414 A10 1.92878 0.00361 -0.01447 0.00000 -0.01464 1.91414 A11 1.92878 0.00361 -0.01447 0.00000 -0.01464 1.91414 A12 1.91192 0.00959 -0.00069 0.00000 -0.00141 1.91051 A13 1.30568 0.02514 -0.06079 0.00000 -0.06080 1.24488 A14 1.30568 0.02514 -0.06079 0.00000 -0.06080 1.24488 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.08199 0.00844 -0.01061 0.00000 -0.01031 -2.09231 D3 2.08199 -0.00844 0.01061 0.00000 0.01031 2.09231 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 2.08199 -0.00844 0.01061 0.00000 0.01031 2.09231 D6 -2.08199 0.00844 -0.01061 0.00000 -0.01031 -2.09231 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.08199 -0.00844 0.01061 0.00000 0.01031 2.09231 D9 -2.08199 0.00844 -0.01061 0.00000 -0.01031 -2.09231 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -2.08199 0.00844 -0.01061 0.00000 -0.01031 -2.09231 D12 2.08199 -0.00844 0.01061 0.00000 0.01031 2.09231 Item Value Threshold Converged? Maximum Force 0.031859 0.000450 NO RMS Force 0.017356 0.000300 NO Maximum Displacement 0.345168 0.001800 NO RMS Displacement 0.090591 0.001200 NO Predicted change in Energy=-1.471417D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.442465 0.000000 2 13 0 0.000000 -1.442465 0.000000 3 35 0 0.000000 0.000000 -2.010117 4 35 0 0.000000 0.000000 2.010117 5 17 0 -1.799529 2.715090 0.000000 6 17 0 1.799529 2.715090 0.000000 7 17 0 -1.799529 -2.715090 0.000000 8 17 0 1.799529 -2.715090 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.884931 0.000000 3 Br 2.474121 2.474121 0.000000 4 Br 2.474121 2.474121 4.020233 0.000000 5 Cl 2.204060 4.530295 3.827609 3.827609 0.000000 6 Cl 2.204060 4.530295 3.827609 3.827609 3.599059 7 Cl 4.530295 2.204060 3.827609 3.827609 5.430180 8 Cl 4.530295 2.204060 3.827609 3.827609 6.514605 6 7 8 6 Cl 0.000000 7 Cl 6.514605 0.000000 8 Cl 5.430180 3.599059 0.000000 Symmetry turned off by external request. Stoichiometry Al2Br2Cl4 Framework group D2H[C2(Al.Al),C2'(Br.Br),SG'(Cl4)] Deg. of freedom 4 Full point group D2H NOp 8 Rotational constants (GHZ): 0.4633489 0.3165816 0.2837370 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 750.6817849782 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 683 LenP2D= 4006. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 3.40D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230191. 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) = -2352.36980597 A.U. after 12 cycles NFock= 12 Conv=0.26D-08 -V/T= 2.0099 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 683 LenP2D= 4006. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000000 0.063916903 0.000000000 2 13 0.000000000 -0.063916903 0.000000000 3 35 0.000000000 0.000000000 0.016577462 4 35 0.000000000 0.000000000 -0.016577462 5 17 0.018173805 -0.020511307 0.000000000 6 17 -0.018173805 -0.020511307 0.000000000 7 17 0.018173805 0.020511307 0.000000000 8 17 -0.018173805 0.020511307 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.063916903 RMS 0.022102384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028021597 RMS 0.014527723 Search for a local minimum. Step number 6 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.09426 0.11574 0.14707 0.17087 0.17087 Eigenvalues --- 0.17087 0.17148 0.17982 0.19200 0.19610 Eigenvalues --- 0.21253 0.21253 0.21253 0.21253 0.25923 Eigenvalues --- 1.12004 1.28115 1.32973 RFO step: Lambda=-3.06555157D-02 EMin= 9.42647729D-02 Quartic linear search produced a step of -0.21828. Iteration 1 RMS(Cart)= 0.06771821 RMS(Int)= 0.00307153 Iteration 2 RMS(Cart)= 0.00263426 RMS(Int)= 0.00079444 Iteration 3 RMS(Cart)= 0.00000176 RMS(Int)= 0.00079443 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00079443 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.67541 -0.00006 -0.07160 0.01672 -0.05488 4.62053 R2 4.67541 -0.00006 -0.07160 0.01672 -0.05488 4.62053 R3 4.16507 -0.02668 0.00277 -0.13222 -0.12946 4.03561 R4 4.16507 -0.02668 0.00277 -0.13222 -0.12946 4.03561 R5 4.67541 -0.00006 -0.07160 0.01672 -0.05488 4.62053 R6 4.67541 -0.00006 -0.07160 0.01672 -0.05488 4.62053 R7 4.16507 -0.02668 0.00277 -0.13222 -0.12946 4.03561 R8 4.16507 -0.02668 0.00277 -0.13222 -0.12946 4.03561 A1 1.89671 -0.02802 -0.01327 -0.10182 -0.11583 1.78087 A2 1.91414 0.00395 0.00320 0.01042 0.01219 1.92633 A3 1.91414 0.00395 0.00320 0.01042 0.01219 1.92633 A4 1.91414 0.00395 0.00320 0.01042 0.01219 1.92633 A5 1.91414 0.00395 0.00320 0.01042 0.01219 1.92633 A6 1.91051 0.01200 0.00031 0.05911 0.05833 1.96884 A7 1.89671 -0.02802 -0.01327 -0.10182 -0.11583 1.78087 A8 1.91414 0.00395 0.00320 0.01042 0.01219 1.92633 A9 1.91414 0.00395 0.00320 0.01042 0.01219 1.92633 A10 1.91414 0.00395 0.00320 0.01042 0.01219 1.92633 A11 1.91414 0.00395 0.00320 0.01042 0.01219 1.92633 A12 1.91051 0.01200 0.00031 0.05911 0.05833 1.96884 A13 1.24488 0.02802 0.01327 0.10182 0.11583 1.36072 A14 1.24488 0.02802 0.01327 0.10182 0.11583 1.36072 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.09231 0.00984 0.00225 0.04286 0.04482 -2.04748 D3 2.09231 -0.00984 -0.00225 -0.04286 -0.04482 2.04748 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 2.09231 -0.00984 -0.00225 -0.04286 -0.04482 2.04748 D6 -2.09231 0.00984 0.00225 0.04286 0.04482 -2.04748 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.09231 -0.00984 -0.00225 -0.04286 -0.04482 2.04748 D9 -2.09231 0.00984 0.00225 0.04286 0.04482 -2.04748 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -2.09231 0.00984 0.00225 0.04286 0.04482 -2.04748 D12 2.09231 -0.00984 -0.00225 -0.04286 -0.04482 2.04748 Item Value Threshold Converged? Maximum Force 0.028022 0.000450 NO RMS Force 0.014528 0.000300 NO Maximum Displacement 0.206818 0.001800 NO RMS Displacement 0.068031 0.001200 NO Predicted change in Energy=-1.785452D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.538131 0.000000 2 13 0 0.000000 -1.538131 0.000000 3 35 0 0.000000 0.000000 -1.900673 4 35 0 0.000000 0.000000 1.900673 5 17 0 -1.778816 2.719829 0.000000 6 17 0 1.778816 2.719829 0.000000 7 17 0 -1.778816 -2.719829 0.000000 8 17 0 1.778816 -2.719829 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.076263 0.000000 3 Br 2.445078 2.445078 0.000000 4 Br 2.445078 2.445078 3.801347 0.000000 5 Cl 2.135555 4.614587 3.764866 3.764866 0.000000 6 Cl 2.135555 4.614587 3.764866 3.764866 3.557632 7 Cl 4.614587 2.135555 3.764866 3.764866 5.439658 8 Cl 4.614587 2.135555 3.764866 3.764866 6.499740 6 7 8 6 Cl 0.000000 7 Cl 6.499740 0.000000 8 Cl 5.439658 3.557632 0.000000 Symmetry turned off by external request. Stoichiometry Al2Br2Cl4 Framework group D2H[C2(Al.Al),C2'(Br.Br),SG'(Cl4)] Deg. of freedom 4 Full point group D2H NOp 8 Rotational constants (GHZ): 0.4989987 0.3148809 0.2916904 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 758.1643460996 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 683 LenP2D= 4024. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 4.05D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230191. 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) = -2352.39411712 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 683 LenP2D= 4024. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000000 0.037533968 0.000000000 2 13 0.000000000 -0.037533968 0.000000000 3 35 0.000000000 0.000000000 0.005002024 4 35 0.000000000 0.000000000 -0.005002024 5 17 0.006079126 -0.009765204 0.000000000 6 17 -0.006079126 -0.009765204 0.000000000 7 17 0.006079126 0.009765204 0.000000000 8 17 -0.006079126 0.009765204 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.037533968 RMS 0.011896950 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016938538 RMS 0.008003570 Search for a local minimum. Step number 7 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -2.43D-02 DEPred=-1.79D-02 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 3.96D-01 DXNew= 8.4853D-01 1.1880D+00 Trust test= 1.36D+00 RLast= 3.96D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08868 0.11023 0.11574 0.15405 0.17087 Eigenvalues --- 0.17087 0.17087 0.18891 0.19575 0.19977 Eigenvalues --- 0.20424 0.20424 0.20424 0.20424 0.24027 Eigenvalues --- 1.15685 1.26732 1.32973 RFO step: Lambda=-3.85081552D-03 EMin= 8.86847210D-02 Quartic linear search produced a step of 0.85720. Iteration 1 RMS(Cart)= 0.07209060 RMS(Int)= 0.00421324 Iteration 2 RMS(Cart)= 0.00342206 RMS(Int)= 0.00201691 Iteration 3 RMS(Cart)= 0.00000282 RMS(Int)= 0.00201690 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00201690 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.62053 0.00372 -0.04705 0.06088 0.01383 4.63436 R2 4.62053 0.00372 -0.04705 0.06088 0.01383 4.63436 R3 4.03561 -0.01047 -0.11097 0.01447 -0.09650 3.93911 R4 4.03561 -0.01047 -0.11097 0.01447 -0.09650 3.93911 R5 4.62053 0.00372 -0.04705 0.06088 0.01383 4.63436 R6 4.62053 0.00372 -0.04705 0.06088 0.01383 4.63436 R7 4.03561 -0.01047 -0.11097 0.01447 -0.09650 3.93911 R8 4.03561 -0.01047 -0.11097 0.01447 -0.09650 3.93911 A1 1.78087 -0.01694 -0.09929 -0.02638 -0.12754 1.65334 A2 1.92633 0.00140 0.01045 -0.00483 0.00207 1.92840 A3 1.92633 0.00140 0.01045 -0.00483 0.00207 1.92840 A4 1.92633 0.00140 0.01045 -0.00483 0.00207 1.92840 A5 1.92633 0.00140 0.01045 -0.00483 0.00207 1.92840 A6 1.96884 0.00890 0.05000 0.03892 0.08657 2.05542 A7 1.78087 -0.01694 -0.09929 -0.02638 -0.12754 1.65334 A8 1.92633 0.00140 0.01045 -0.00483 0.00207 1.92840 A9 1.92633 0.00140 0.01045 -0.00483 0.00207 1.92840 A10 1.92633 0.00140 0.01045 -0.00483 0.00207 1.92840 A11 1.92633 0.00140 0.01045 -0.00483 0.00207 1.92840 A12 1.96884 0.00890 0.05000 0.03892 0.08657 2.05542 A13 1.36072 0.01694 0.09929 0.02638 0.12754 1.48826 A14 1.36072 0.01694 0.09929 0.02638 0.12754 1.48826 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.04748 0.00673 0.03842 0.02157 0.05876 -1.98872 D3 2.04748 -0.00673 -0.03842 -0.02157 -0.05876 1.98872 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 2.04748 -0.00673 -0.03842 -0.02157 -0.05876 1.98872 D6 -2.04748 0.00673 0.03842 0.02157 0.05876 -1.98872 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.04748 -0.00673 -0.03842 -0.02157 -0.05876 1.98872 D9 -2.04748 0.00673 0.03842 0.02157 0.05876 -1.98872 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -2.04748 0.00673 0.03842 0.02157 0.05876 -1.98872 D12 2.04748 -0.00673 -0.03842 -0.02157 -0.05876 1.98872 Item Value Threshold Converged? Maximum Force 0.016939 0.000450 NO RMS Force 0.008004 0.000300 NO Maximum Displacement 0.232348 0.001800 NO RMS Displacement 0.072726 0.001200 NO Predicted change in Energy=-9.838555D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.661085 0.000000 2 13 0 0.000000 -1.661085 0.000000 3 35 0 0.000000 0.000000 -1.804175 4 35 0 0.000000 0.000000 1.804175 5 17 0 -1.784568 2.738310 0.000000 6 17 0 1.784568 2.738310 0.000000 7 17 0 -1.784568 -2.738310 0.000000 8 17 0 1.784568 -2.738310 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.322169 0.000000 3 Br 2.452397 2.452397 0.000000 4 Br 2.452397 2.452397 3.608350 0.000000 5 Cl 2.084490 4.747563 3.733373 3.733373 0.000000 6 Cl 2.084490 4.747563 3.733373 3.733373 3.569136 7 Cl 4.747563 2.084490 3.733373 3.733373 5.476619 8 Cl 4.747563 2.084490 3.733373 3.733373 6.536979 6 7 8 6 Cl 0.000000 7 Cl 6.536979 0.000000 8 Cl 5.476619 3.569136 0.000000 Symmetry turned off by external request. Stoichiometry Al2Br2Cl4 Framework group D2H[C2(Al.Al),C2'(Br.Br),SG'(Cl4)] Deg. of freedom 4 Full point group D2H NOp 8 Rotational constants (GHZ): 0.5268619 0.3075602 0.2952852 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 758.8732023038 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 4006. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.15D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230191. 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) = -2352.40445995 A.U. after 10 cycles NFock= 10 Conv=0.98D-08 -V/T= 2.0096 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 4006. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000000 0.008260208 0.000000000 2 13 0.000000000 -0.008260208 0.000000000 3 35 0.000000000 0.000000000 -0.002803719 4 35 0.000000000 0.000000000 0.002803719 5 17 -0.004823917 0.000430889 0.000000000 6 17 0.004823917 0.000430889 0.000000000 7 17 -0.004823917 -0.000430889 0.000000000 8 17 0.004823917 -0.000430889 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.008260208 RMS 0.003201608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004826942 RMS 0.003053873 Search for a local minimum. Step number 8 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -1.03D-02 DEPred=-9.84D-03 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 3.82D-01 DXNew= 1.4270D+00 1.1452D+00 Trust test= 1.05D+00 RLast= 3.82D-01 DXMaxT set to 1.15D+00 ITU= 1 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08805 0.09734 0.11574 0.16311 0.17087 Eigenvalues --- 0.17087 0.17087 0.19434 0.19434 0.19434 Eigenvalues --- 0.19434 0.19906 0.20470 0.21817 0.23781 Eigenvalues --- 1.19523 1.25073 1.32973 RFO step: Lambda=-1.82737671D-03 EMin= 8.80509957D-02 Quartic linear search produced a step of 0.18311. Iteration 1 RMS(Cart)= 0.03233097 RMS(Int)= 0.00065630 Iteration 2 RMS(Cart)= 0.00048604 RMS(Int)= 0.00045810 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00045810 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.63436 0.00412 0.00253 0.03434 0.03687 4.67123 R2 4.63436 0.00412 0.00253 0.03434 0.03687 4.67123 R3 3.93911 0.00435 -0.01767 0.02581 0.00813 3.94725 R4 3.93911 0.00435 -0.01767 0.02581 0.00813 3.94725 R5 4.63436 0.00412 0.00253 0.03434 0.03687 4.67123 R6 4.63436 0.00412 0.00253 0.03434 0.03687 4.67123 R7 3.93911 0.00435 -0.01767 0.02581 0.00813 3.94725 R8 3.93911 0.00435 -0.01767 0.02581 0.00813 3.94725 A1 1.65334 -0.00483 -0.02335 -0.01883 -0.04262 1.61072 A2 1.92840 -0.00024 0.00038 -0.00354 -0.00394 1.92446 A3 1.92840 -0.00024 0.00038 -0.00354 -0.00394 1.92446 A4 1.92840 -0.00024 0.00038 -0.00354 -0.00394 1.92446 A5 1.92840 -0.00024 0.00038 -0.00354 -0.00394 1.92446 A6 2.05542 0.00393 0.01585 0.02378 0.03927 2.09469 A7 1.65334 -0.00483 -0.02335 -0.01883 -0.04262 1.61072 A8 1.92840 -0.00024 0.00038 -0.00354 -0.00394 1.92446 A9 1.92840 -0.00024 0.00038 -0.00354 -0.00394 1.92446 A10 1.92840 -0.00024 0.00038 -0.00354 -0.00394 1.92446 A11 1.92840 -0.00024 0.00038 -0.00354 -0.00394 1.92446 A12 2.05542 0.00393 0.01585 0.02378 0.03927 2.09469 A13 1.48826 0.00483 0.02335 0.01883 0.04262 1.53088 A14 1.48826 0.00483 0.02335 0.01883 0.04262 1.53088 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -1.98872 0.00247 0.01076 0.01318 0.02355 -1.96517 D3 1.98872 -0.00247 -0.01076 -0.01318 -0.02355 1.96517 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 1.98872 -0.00247 -0.01076 -0.01318 -0.02355 1.96517 D6 -1.98872 0.00247 0.01076 0.01318 0.02355 -1.96517 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 1.98872 -0.00247 -0.01076 -0.01318 -0.02355 1.96517 D9 -1.98872 0.00247 0.01076 0.01318 0.02355 -1.96517 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.98872 0.00247 0.01076 0.01318 0.02355 -1.96517 D12 1.98872 -0.00247 -0.01076 -0.01318 -0.02355 1.96517 Item Value Threshold Converged? Maximum Force 0.004827 0.000450 NO RMS Force 0.003054 0.000300 NO Maximum Displacement 0.097481 0.001800 NO RMS Displacement 0.032477 0.001200 NO Predicted change in Energy=-1.204574D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.712669 0.000000 2 13 0 0.000000 -1.712669 0.000000 3 35 0 0.000000 0.000000 -1.782440 4 35 0 0.000000 0.000000 1.782440 5 17 0 -1.809103 2.756799 0.000000 6 17 0 1.809103 2.756799 0.000000 7 17 0 -1.809103 -2.756799 0.000000 8 17 0 1.809103 -2.756799 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.425339 0.000000 3 Br 2.471908 2.471908 0.000000 4 Br 2.471908 2.471908 3.564881 0.000000 5 Cl 2.088794 4.821722 3.748318 3.748318 0.000000 6 Cl 2.088794 4.821722 3.748318 3.748318 3.618207 7 Cl 4.821722 2.088794 3.748318 3.748318 5.513598 8 Cl 4.821722 2.088794 3.748318 3.748318 6.594784 6 7 8 6 Cl 0.000000 7 Cl 6.594784 0.000000 8 Cl 5.513598 3.618207 0.000000 Symmetry turned off by external request. Stoichiometry Al2Br2Cl4 Framework group D2H[C2(Al.Al),C2"(Br.Br),SG"(Cl4)] Deg. of freedom 4 Full point group D2H NOp 8 Rotational constants (GHZ): 0.5268459 0.3009779 0.2933486 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 753.0671470298 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3990. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.78D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230191. 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) = -2352.40602059 A.U. after 10 cycles NFock= 10 Conv=0.30D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3990. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000000 0.002797269 0.000000000 2 13 0.000000000 -0.002797269 0.000000000 3 35 0.000000000 0.000000000 -0.002407801 4 35 0.000000000 0.000000000 0.002407801 5 17 -0.002207967 0.000260471 0.000000000 6 17 0.002207967 0.000260471 0.000000000 7 17 -0.002207967 -0.000260471 0.000000000 8 17 0.002207967 -0.000260471 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.002797269 RMS 0.001399647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002042521 RMS 0.001174301 Search for a local minimum. Step number 9 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 9 DE= -1.56D-03 DEPred=-1.20D-03 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 1.44D-01 DXNew= 1.9260D+00 4.3072D-01 Trust test= 1.30D+00 RLast= 1.44D-01 DXMaxT set to 1.15D+00 ITU= 1 1 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.06520 0.10770 0.11574 0.16658 0.17087 Eigenvalues --- 0.17087 0.17087 0.19087 0.19087 0.19087 Eigenvalues --- 0.19087 0.19425 0.20253 0.20662 0.24313 Eigenvalues --- 1.20819 1.24549 1.32973 RFO step: Lambda=-1.11921169D-04 EMin= 6.52015030D-02 Quartic linear search produced a step of 0.51529. Iteration 1 RMS(Cart)= 0.01517173 RMS(Int)= 0.00018447 Iteration 2 RMS(Cart)= 0.00009966 RMS(Int)= 0.00015419 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00015419 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.67123 0.00202 0.01900 0.01166 0.03066 4.70189 R2 4.67123 0.00202 0.01900 0.01166 0.03066 4.70189 R3 3.94725 0.00204 0.00419 0.00386 0.00805 3.95530 R4 3.94725 0.00204 0.00419 0.00386 0.00805 3.95530 R5 4.67123 0.00202 0.01900 0.01166 0.03066 4.70189 R6 4.67123 0.00202 0.01900 0.01166 0.03066 4.70189 R7 3.94725 0.00204 0.00419 0.00386 0.00805 3.95530 R8 3.94725 0.00204 0.00419 0.00386 0.00805 3.95530 A1 1.61072 -0.00072 -0.02196 0.00799 -0.01412 1.59659 A2 1.92446 -0.00039 -0.00203 -0.00210 -0.00438 1.92008 A3 1.92446 -0.00039 -0.00203 -0.00210 -0.00438 1.92008 A4 1.92446 -0.00039 -0.00203 -0.00210 -0.00438 1.92008 A5 1.92446 -0.00039 -0.00203 -0.00210 -0.00438 1.92008 A6 2.09469 0.00165 0.02024 0.00177 0.02194 2.11663 A7 1.61072 -0.00072 -0.02196 0.00799 -0.01412 1.59659 A8 1.92446 -0.00039 -0.00203 -0.00210 -0.00438 1.92008 A9 1.92446 -0.00039 -0.00203 -0.00210 -0.00438 1.92008 A10 1.92446 -0.00039 -0.00203 -0.00210 -0.00438 1.92008 A11 1.92446 -0.00039 -0.00203 -0.00210 -0.00438 1.92008 A12 2.09469 0.00165 0.02024 0.00177 0.02194 2.11663 A13 1.53088 0.00072 0.02196 -0.00799 0.01412 1.54500 A14 1.53088 0.00072 0.02196 -0.00799 0.01412 1.54500 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -1.96517 0.00080 0.01213 -0.00064 0.01134 -1.95383 D3 1.96517 -0.00080 -0.01213 0.00064 -0.01134 1.95383 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 1.96517 -0.00080 -0.01213 0.00064 -0.01134 1.95383 D6 -1.96517 0.00080 0.01213 -0.00064 0.01134 -1.95383 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 1.96517 -0.00080 -0.01213 0.00064 -0.01134 1.95383 D9 -1.96517 0.00080 0.01213 -0.00064 0.01134 -1.95383 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.96517 0.00080 0.01213 -0.00064 0.01134 -1.95383 D12 1.96517 -0.00080 -0.01213 0.00064 -0.01134 1.95383 Item Value Threshold Converged? Maximum Force 0.002043 0.000450 NO RMS Force 0.001174 0.000300 NO Maximum Displacement 0.045106 0.001800 NO RMS Displacement 0.015178 0.001200 NO Predicted change in Energy=-2.481012D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.736538 0.000000 2 13 0 0.000000 -1.736538 0.000000 3 35 0 0.000000 0.000000 -1.781922 4 35 0 0.000000 0.000000 1.781922 5 17 0 -1.824161 2.762848 0.000000 6 17 0 1.824161 2.762848 0.000000 7 17 0 -1.824161 -2.762848 0.000000 8 17 0 1.824161 -2.762848 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.473077 0.000000 3 Br 2.488134 2.488134 0.000000 4 Br 2.488134 2.488134 3.563844 0.000000 5 Cl 2.093054 4.855104 3.759805 3.759805 0.000000 6 Cl 2.093054 4.855104 3.759805 3.759805 3.648323 7 Cl 4.855104 2.093054 3.759805 3.759805 5.525695 8 Cl 4.855104 2.093054 3.759805 3.759805 6.621447 6 7 8 6 Cl 0.000000 7 Cl 6.621447 0.000000 8 Cl 5.525695 3.648323 0.000000 Symmetry turned off by external request. Stoichiometry Al2Br2Cl4 Framework group D2H[C2(Al.Al),C2"(Br.Br),SG"(Cl4)] Deg. of freedom 4 Full point group D2H NOp 8 Rotational constants (GHZ): 0.5228340 0.2980025 0.2918543 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 749.6627448149 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3984. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.10D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230191. 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) = -2352.40629392 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3984. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000000 0.000178278 0.000000000 2 13 0.000000000 -0.000178278 0.000000000 3 35 0.000000000 0.000000000 -0.000515109 4 35 0.000000000 0.000000000 0.000515109 5 17 -0.000263107 -0.000148918 0.000000000 6 17 0.000263107 -0.000148918 0.000000000 7 17 -0.000263107 0.000148918 0.000000000 8 17 0.000263107 0.000148918 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000515109 RMS 0.000199984 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000500108 RMS 0.000253780 Search for a local minimum. Step number 10 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 8 9 10 DE= -2.73D-04 DEPred=-2.48D-04 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 8.34D-02 DXNew= 1.9260D+00 2.5034D-01 Trust test= 1.10D+00 RLast= 8.34D-02 DXMaxT set to 1.15D+00 ITU= 1 1 1 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05884 0.10205 0.11574 0.16798 0.17087 Eigenvalues --- 0.17087 0.17087 0.18140 0.18963 0.18963 Eigenvalues --- 0.18963 0.18963 0.20387 0.20742 0.24832 Eigenvalues --- 1.21342 1.24430 1.32973 RFO step: Lambda=-9.80966424D-06 EMin= 5.88352161D-02 Quartic linear search produced a step of 0.08183. Iteration 1 RMS(Cart)= 0.00269778 RMS(Int)= 0.00000374 Iteration 2 RMS(Cart)= 0.00000354 RMS(Int)= 0.00000322 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000322 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.70189 0.00014 0.00251 0.00100 0.00351 4.70540 R2 4.70189 0.00014 0.00251 0.00100 0.00351 4.70540 R3 3.95530 0.00016 0.00066 0.00031 0.00097 3.95626 R4 3.95530 0.00016 0.00066 0.00031 0.00097 3.95626 R5 4.70189 0.00014 0.00251 0.00100 0.00351 4.70540 R6 4.70189 0.00014 0.00251 0.00100 0.00351 4.70540 R7 3.95530 0.00016 0.00066 0.00031 0.00097 3.95626 R8 3.95530 0.00016 0.00066 0.00031 0.00097 3.95626 A1 1.59659 0.00047 -0.00116 0.00299 0.00184 1.59843 A2 1.92008 -0.00025 -0.00036 -0.00100 -0.00136 1.91872 A3 1.92008 -0.00025 -0.00036 -0.00100 -0.00136 1.91872 A4 1.92008 -0.00025 -0.00036 -0.00100 -0.00136 1.91872 A5 1.92008 -0.00025 -0.00036 -0.00100 -0.00136 1.91872 A6 2.11663 0.00050 0.00180 0.00135 0.00315 2.11978 A7 1.59659 0.00047 -0.00116 0.00299 0.00184 1.59843 A8 1.92008 -0.00025 -0.00036 -0.00100 -0.00136 1.91872 A9 1.92008 -0.00025 -0.00036 -0.00100 -0.00136 1.91872 A10 1.92008 -0.00025 -0.00036 -0.00100 -0.00136 1.91872 A11 1.92008 -0.00025 -0.00036 -0.00100 -0.00136 1.91872 A12 2.11663 0.00050 0.00180 0.00135 0.00315 2.11978 A13 1.54500 -0.00047 0.00116 -0.00299 -0.00184 1.54316 A14 1.54500 -0.00047 0.00116 -0.00299 -0.00184 1.54316 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -1.95383 0.00012 0.00093 0.00004 0.00097 -1.95286 D3 1.95383 -0.00012 -0.00093 -0.00004 -0.00097 1.95286 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 1.95383 -0.00012 -0.00093 -0.00004 -0.00097 1.95286 D6 -1.95383 0.00012 0.00093 0.00004 0.00097 -1.95286 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 1.95383 -0.00012 -0.00093 -0.00004 -0.00097 1.95286 D9 -1.95383 0.00012 0.00093 0.00004 0.00097 -1.95286 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.95383 0.00012 0.00093 0.00004 0.00097 -1.95286 D12 1.95383 -0.00012 -0.00093 -0.00004 -0.00097 1.95286 Item Value Threshold Converged? Maximum Force 0.000500 0.000450 NO RMS Force 0.000254 0.000300 YES Maximum Displacement 0.005601 0.001800 NO RMS Displacement 0.002700 0.001200 NO Predicted change in Energy=-6.393780D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.736196 0.000000 2 13 0 0.000000 -1.736196 0.000000 3 35 0 0.000000 0.000000 -1.784845 4 35 0 0.000000 0.000000 1.784845 5 17 0 -1.826219 2.759884 0.000000 6 17 0 1.826219 2.759884 0.000000 7 17 0 -1.826219 -2.759884 0.000000 8 17 0 1.826219 -2.759884 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.472392 0.000000 3 Br 2.489990 2.489990 0.000000 4 Br 2.489990 2.489990 3.569690 0.000000 5 Cl 2.093565 4.852815 3.760014 3.760014 0.000000 6 Cl 2.093565 4.852815 3.760014 3.760014 3.652439 7 Cl 4.852815 2.093565 3.760014 3.760014 5.519768 8 Cl 4.852815 2.093565 3.760014 3.760014 6.618772 6 7 8 6 Cl 0.000000 7 Cl 6.618772 0.000000 8 Cl 5.519768 3.652439 0.000000 Symmetry turned off by external request. Stoichiometry Al2Br2Cl4 Framework group D2H[C2(Al.Al),C2"(Br.Br),SG"(Cl4)] Deg. of freedom 4 Full point group D2H NOp 8 Rotational constants (GHZ): 0.5213795 0.2982316 0.2919737 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 749.5652909493 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.09D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=31230191. 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) = -2352.40630271 A.U. after 7 cycles NFock= 7 Conv=0.53D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000000 0.000035013 0.000000000 2 13 0.000000000 -0.000035013 0.000000000 3 35 0.000000000 0.000000000 -0.000019066 4 35 0.000000000 0.000000000 0.000019066 5 17 -0.000044681 -0.000171694 0.000000000 6 17 0.000044681 -0.000171694 0.000000000 7 17 -0.000044681 0.000171694 0.000000000 8 17 0.000044681 0.000171694 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000171694 RMS 0.000073337 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000330790 RMS 0.000150771 Search for a local minimum. Step number 11 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 DE= -8.79D-06 DEPred=-6.39D-06 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 1.04D-02 DXNew= 1.9260D+00 3.1248D-02 Trust test= 1.38D+00 RLast= 1.04D-02 DXMaxT set to 1.15D+00 ITU= 1 1 1 1 1 0 0 0 0 1 0 Eigenvalues --- 0.05289 0.10568 0.11574 0.14084 0.16795 Eigenvalues --- 0.17087 0.17087 0.17087 0.18972 0.18972 Eigenvalues --- 0.18972 0.18972 0.20384 0.20741 0.22322 Eigenvalues --- 1.21332 1.24471 1.32973 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 RFO step: Lambda=-2.12288544D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.57620 -0.57620 Iteration 1 RMS(Cart)= 0.00315870 RMS(Int)= 0.00000213 Iteration 2 RMS(Cart)= 0.00000248 RMS(Int)= 0.00000057 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.70540 -0.00010 0.00202 -0.00134 0.00068 4.70608 R2 4.70540 -0.00010 0.00202 -0.00134 0.00068 4.70608 R3 3.95626 -0.00004 0.00056 -0.00045 0.00011 3.95637 R4 3.95626 -0.00004 0.00056 -0.00045 0.00011 3.95637 R5 4.70540 -0.00010 0.00202 -0.00134 0.00068 4.70608 R6 4.70540 -0.00010 0.00202 -0.00134 0.00068 4.70608 R7 3.95626 -0.00004 0.00056 -0.00045 0.00011 3.95637 R8 3.95626 -0.00004 0.00056 -0.00045 0.00011 3.95637 A1 1.59843 0.00025 0.00106 0.00057 0.00163 1.60006 A2 1.91872 -0.00015 -0.00078 -0.00062 -0.00141 1.91731 A3 1.91872 -0.00015 -0.00078 -0.00062 -0.00141 1.91731 A4 1.91872 -0.00015 -0.00078 -0.00062 -0.00141 1.91731 A5 1.91872 -0.00015 -0.00078 -0.00062 -0.00141 1.91731 A6 2.11978 0.00033 0.00181 0.00160 0.00341 2.12319 A7 1.59843 0.00025 0.00106 0.00057 0.00163 1.60006 A8 1.91872 -0.00015 -0.00078 -0.00062 -0.00141 1.91731 A9 1.91872 -0.00015 -0.00078 -0.00062 -0.00141 1.91731 A10 1.91872 -0.00015 -0.00078 -0.00062 -0.00141 1.91731 A11 1.91872 -0.00015 -0.00078 -0.00062 -0.00141 1.91731 A12 2.11978 0.00033 0.00181 0.00160 0.00341 2.12319 A13 1.54316 -0.00025 -0.00106 -0.00057 -0.00163 1.54154 A14 1.54316 -0.00025 -0.00106 -0.00057 -0.00163 1.54154 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -1.95286 0.00009 0.00056 0.00055 0.00111 -1.95175 D3 1.95286 -0.00009 -0.00056 -0.00055 -0.00111 1.95175 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 1.95286 -0.00009 -0.00056 -0.00055 -0.00111 1.95175 D6 -1.95286 0.00009 0.00056 0.00055 0.00111 -1.95175 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 1.95286 -0.00009 -0.00056 -0.00055 -0.00111 1.95175 D9 -1.95286 0.00009 0.00056 0.00055 0.00111 -1.95175 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.95286 0.00009 0.00056 0.00055 0.00111 -1.95175 D12 1.95286 -0.00009 -0.00056 -0.00055 -0.00111 1.95175 Item Value Threshold Converged? Maximum Force 0.000331 0.000450 YES RMS Force 0.000151 0.000300 YES Maximum Displacement 0.008112 0.001800 NO RMS Displacement 0.003160 0.001200 NO Predicted change in Energy=-3.067790D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.734992 0.000000 2 13 0 0.000000 -1.734992 0.000000 3 35 0 0.000000 0.000000 -1.786517 4 35 0 0.000000 0.000000 1.786517 5 17 0 -1.828013 2.755591 0.000000 6 17 0 1.828013 2.755591 0.000000 7 17 0 -1.828013 -2.755591 0.000000 8 17 0 1.828013 -2.755591 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.469983 0.000000 3 Br 2.490349 2.490349 0.000000 4 Br 2.490349 2.490349 3.573034 0.000000 5 Cl 2.093622 4.848398 3.758531 3.758531 0.000000 6 Cl 2.093622 4.848398 3.758531 3.758531 3.656026 7 Cl 4.848398 2.093622 3.758531 3.758531 5.511183 8 Cl 4.848398 2.093622 3.758531 3.758531 6.613596 6 7 8 6 Cl 0.000000 7 Cl 6.613596 0.000000 8 Cl 5.511183 3.656026 0.000000 Symmetry turned off by external request. Stoichiometry Al2Br2Cl4 Framework group D2H[C2(Al.Al),C2"(Br.Br),SG"(Cl4)] Deg. of freedom 4 Full point group D2H NOp 8 Rotational constants (GHZ): 0.5203814 0.2986935 0.2924120 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 749.7400729287 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.06D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=31230191. 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) = -2352.40630674 A.U. after 7 cycles NFock= 7 Conv=0.37D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000000 -0.000057018 0.000000000 2 13 0.000000000 0.000057018 0.000000000 3 35 0.000000000 0.000000000 0.000150105 4 35 0.000000000 0.000000000 -0.000150105 5 17 0.000031999 -0.000093954 0.000000000 6 17 -0.000031999 -0.000093954 0.000000000 7 17 0.000031999 0.000093954 0.000000000 8 17 -0.000031999 0.000093954 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000150105 RMS 0.000061566 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000139159 RMS 0.000075121 Search for a local minimum. Step number 12 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 DE= -4.03D-06 DEPred=-3.07D-06 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 7.84D-03 DXNew= 1.9260D+00 2.3519D-02 Trust test= 1.31D+00 RLast= 7.84D-03 DXMaxT set to 1.15D+00 ITU= 1 1 1 1 1 1 0 0 0 0 1 0 Eigenvalues --- 0.05410 0.08568 0.11574 0.13156 0.16794 Eigenvalues --- 0.17087 0.17087 0.17087 0.18980 0.18980 Eigenvalues --- 0.18980 0.18980 0.20173 0.20383 0.20742 Eigenvalues --- 1.21316 1.24499 1.32973 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 RFO step: Lambda=-5.97092351D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.25770 -1.97124 0.71354 Iteration 1 RMS(Cart)= 0.00234352 RMS(Int)= 0.00000069 Iteration 2 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.70608 -0.00014 -0.00165 -0.00026 -0.00191 4.70417 R2 4.70608 -0.00014 -0.00165 -0.00026 -0.00191 4.70417 R3 3.95637 -0.00007 -0.00055 0.00020 -0.00035 3.95602 R4 3.95637 -0.00007 -0.00055 0.00020 -0.00035 3.95602 R5 4.70608 -0.00014 -0.00165 -0.00026 -0.00191 4.70417 R6 4.70608 -0.00014 -0.00165 -0.00026 -0.00191 4.70417 R7 3.95637 -0.00007 -0.00055 0.00020 -0.00035 3.95602 R8 3.95637 -0.00007 -0.00055 0.00020 -0.00035 3.95602 A1 1.60006 0.00008 0.00074 0.00021 0.00095 1.60101 A2 1.91731 -0.00006 -0.00080 0.00002 -0.00078 1.91653 A3 1.91731 -0.00006 -0.00080 0.00002 -0.00078 1.91653 A4 1.91731 -0.00006 -0.00080 0.00002 -0.00078 1.91653 A5 1.91731 -0.00006 -0.00080 0.00002 -0.00078 1.91653 A6 2.12319 0.00013 0.00204 -0.00018 0.00187 2.12506 A7 1.60006 0.00008 0.00074 0.00021 0.00095 1.60101 A8 1.91731 -0.00006 -0.00080 0.00002 -0.00078 1.91653 A9 1.91731 -0.00006 -0.00080 0.00002 -0.00078 1.91653 A10 1.91731 -0.00006 -0.00080 0.00002 -0.00078 1.91653 A11 1.91731 -0.00006 -0.00080 0.00002 -0.00078 1.91653 A12 2.12319 0.00013 0.00204 -0.00018 0.00187 2.12506 A13 1.54154 -0.00008 -0.00074 -0.00021 -0.00095 1.54058 A14 1.54154 -0.00008 -0.00074 -0.00021 -0.00095 1.54058 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -1.95175 0.00004 0.00071 -0.00011 0.00060 -1.95115 D3 1.95175 -0.00004 -0.00071 0.00011 -0.00060 1.95115 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 1.95175 -0.00004 -0.00071 0.00011 -0.00060 1.95115 D6 -1.95175 0.00004 0.00071 -0.00011 0.00060 -1.95115 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 1.95175 -0.00004 -0.00071 0.00011 -0.00060 1.95115 D9 -1.95175 0.00004 0.00071 -0.00011 0.00060 -1.95115 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.95175 0.00004 0.00071 -0.00011 0.00060 -1.95115 D12 1.95175 -0.00004 -0.00071 0.00011 -0.00060 1.95115 Item Value Threshold Converged? Maximum Force 0.000139 0.000450 YES RMS Force 0.000075 0.000300 YES Maximum Displacement 0.006334 0.001800 NO RMS Displacement 0.002344 0.001200 NO Predicted change in Energy=-8.001684D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.733437 0.000000 2 13 0 0.000000 -1.733437 0.000000 3 35 0 0.000000 0.000000 -1.786620 4 35 0 0.000000 0.000000 1.786620 5 17 0 -1.828803 2.752239 0.000000 6 17 0 1.828803 2.752239 0.000000 7 17 0 -1.828803 -2.752239 0.000000 8 17 0 1.828803 -2.752239 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.466875 0.000000 3 Br 2.489340 2.489340 0.000000 4 Br 2.489340 2.489340 3.573239 0.000000 5 Cl 2.093437 4.844153 3.756508 3.756508 0.000000 6 Cl 2.093437 4.844153 3.756508 3.756508 3.657606 7 Cl 4.844153 2.093437 3.756508 3.756508 5.504479 8 Cl 4.844153 2.093437 3.756508 3.756508 6.608886 6 7 8 6 Cl 0.000000 7 Cl 6.608886 0.000000 8 Cl 5.504479 3.657606 0.000000 Symmetry turned off by external request. Stoichiometry Al2Br2Cl4 Framework group D2H[C2(Al.Al),C2"(Br.Br),SG"(Cl4)] Deg. of freedom 4 Full point group D2H NOp 8 Rotational constants (GHZ): 0.5201340 0.2991300 0.2928891 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 750.0350831151 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.03D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=31230191. 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) = -2352.40630798 A.U. after 7 cycles NFock= 7 Conv=0.31D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000000 -0.000002385 0.000000000 2 13 0.000000000 0.000002385 0.000000000 3 35 0.000000000 0.000000000 0.000005742 4 35 0.000000000 0.000000000 -0.000005742 5 17 -0.000001275 0.000000375 0.000000000 6 17 0.000001275 0.000000375 0.000000000 7 17 -0.000001275 -0.000000375 0.000000000 8 17 0.000001275 -0.000000375 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005742 RMS 0.000001875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002946 RMS 0.000001482 Search for a local minimum. Step number 13 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 DE= -1.24D-06 DEPred=-8.00D-07 R= 1.55D+00 TightC=F SS= 1.41D+00 RLast= 5.78D-03 DXNew= 1.9260D+00 1.7332D-02 Trust test= 1.55D+00 RLast= 5.78D-03 DXMaxT set to 1.15D+00 ITU= 1 1 1 1 1 1 1 0 0 0 0 1 0 Eigenvalues --- 0.05542 0.07104 0.11574 0.12547 0.16793 Eigenvalues --- 0.17087 0.17087 0.17087 0.18985 0.18985 Eigenvalues --- 0.18985 0.18985 0.19067 0.20383 0.20742 Eigenvalues --- 1.21295 1.24507 1.32973 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.00546 -0.00704 -0.00285 0.00444 Iteration 1 RMS(Cart)= 0.00001487 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.70417 0.00000 -0.00003 0.00000 -0.00003 4.70414 R2 4.70417 0.00000 -0.00003 0.00000 -0.00003 4.70414 R3 3.95602 0.00000 -0.00001 0.00001 0.00001 3.95603 R4 3.95602 0.00000 -0.00001 0.00001 0.00001 3.95603 R5 4.70417 0.00000 -0.00003 0.00000 -0.00003 4.70414 R6 4.70417 0.00000 -0.00003 0.00000 -0.00003 4.70414 R7 3.95602 0.00000 -0.00001 0.00001 0.00001 3.95603 R8 3.95602 0.00000 -0.00001 0.00001 0.00001 3.95603 A1 1.60101 0.00000 -0.00001 -0.00002 -0.00002 1.60099 A2 1.91653 0.00000 0.00000 0.00000 0.00000 1.91653 A3 1.91653 0.00000 0.00000 0.00000 0.00000 1.91653 A4 1.91653 0.00000 0.00000 0.00000 0.00000 1.91653 A5 1.91653 0.00000 0.00000 0.00000 0.00000 1.91653 A6 2.12506 0.00000 -0.00001 0.00001 0.00000 2.12506 A7 1.60101 0.00000 -0.00001 -0.00002 -0.00002 1.60099 A8 1.91653 0.00000 0.00000 0.00000 0.00000 1.91653 A9 1.91653 0.00000 0.00000 0.00000 0.00000 1.91653 A10 1.91653 0.00000 0.00000 0.00000 0.00000 1.91653 A11 1.91653 0.00000 0.00000 0.00000 0.00000 1.91653 A12 2.12506 0.00000 -0.00001 0.00001 0.00000 2.12506 A13 1.54058 0.00000 0.00001 0.00002 0.00002 1.54060 A14 1.54058 0.00000 0.00001 0.00002 0.00002 1.54060 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -1.95115 0.00000 0.00000 0.00001 0.00001 -1.95115 D3 1.95115 0.00000 0.00000 -0.00001 -0.00001 1.95115 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 1.95115 0.00000 0.00000 -0.00001 -0.00001 1.95115 D6 -1.95115 0.00000 0.00000 0.00001 0.00001 -1.95115 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 1.95115 0.00000 0.00000 -0.00001 -0.00001 1.95115 D9 -1.95115 0.00000 0.00000 0.00001 0.00001 -1.95115 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.95115 0.00000 0.00000 0.00001 0.00001 -1.95115 D12 1.95115 0.00000 0.00000 -0.00001 -0.00001 1.95115 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000057 0.001800 YES RMS Displacement 0.000015 0.001200 YES Predicted change in Energy=-2.944095D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.4893 -DE/DX = 0.0 ! ! R2 R(1,4) 2.4893 -DE/DX = 0.0 ! ! R3 R(1,5) 2.0934 -DE/DX = 0.0 ! ! R4 R(1,6) 2.0934 -DE/DX = 0.0 ! ! R5 R(2,3) 2.4893 -DE/DX = 0.0 ! ! R6 R(2,4) 2.4893 -DE/DX = 0.0 ! ! R7 R(2,7) 2.0934 -DE/DX = 0.0 ! ! R8 R(2,8) 2.0934 -DE/DX = 0.0 ! ! A1 A(3,1,4) 91.7312 -DE/DX = 0.0 ! ! A2 A(3,1,5) 109.809 -DE/DX = 0.0 ! ! A3 A(3,1,6) 109.809 -DE/DX = 0.0 ! ! A4 A(4,1,5) 109.809 -DE/DX = 0.0 ! ! A5 A(4,1,6) 109.809 -DE/DX = 0.0 ! ! A6 A(5,1,6) 121.7568 -DE/DX = 0.0 ! ! A7 A(3,2,4) 91.7312 -DE/DX = 0.0 ! ! A8 A(3,2,7) 109.809 -DE/DX = 0.0 ! ! A9 A(3,2,8) 109.809 -DE/DX = 0.0 ! ! A10 A(4,2,7) 109.809 -DE/DX = 0.0 ! ! A11 A(4,2,8) 109.809 -DE/DX = 0.0 ! ! A12 A(7,2,8) 121.7568 -DE/DX = 0.0 ! ! A13 A(1,3,2) 88.2688 -DE/DX = 0.0 ! ! A14 A(1,4,2) 88.2688 -DE/DX = 0.0 ! ! D1 D(4,1,3,2) 0.0 -DE/DX = 0.0 ! ! D2 D(5,1,3,2) -111.7928 -DE/DX = 0.0 ! ! D3 D(6,1,3,2) 111.7928 -DE/DX = 0.0 ! ! D4 D(3,1,4,2) 0.0 -DE/DX = 0.0 ! ! D5 D(5,1,4,2) 111.7928 -DE/DX = 0.0 ! ! D6 D(6,1,4,2) -111.7928 -DE/DX = 0.0 ! ! D7 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! ! D8 D(7,2,3,1) 111.7928 -DE/DX = 0.0 ! ! D9 D(8,2,3,1) -111.7928 -DE/DX = 0.0 ! ! D10 D(3,2,4,1) 0.0 -DE/DX = 0.0 ! ! D11 D(7,2,4,1) -111.7928 -DE/DX = 0.0 ! ! D12 D(8,2,4,1) 111.7928 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.733437 0.000000 2 13 0 0.000000 -1.733437 0.000000 3 35 0 0.000000 0.000000 -1.786620 4 35 0 0.000000 0.000000 1.786620 5 17 0 -1.828803 2.752239 0.000000 6 17 0 1.828803 2.752239 0.000000 7 17 0 -1.828803 -2.752239 0.000000 8 17 0 1.828803 -2.752239 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.466875 0.000000 3 Br 2.489340 2.489340 0.000000 4 Br 2.489340 2.489340 3.573239 0.000000 5 Cl 2.093437 4.844153 3.756508 3.756508 0.000000 6 Cl 2.093437 4.844153 3.756508 3.756508 3.657606 7 Cl 4.844153 2.093437 3.756508 3.756508 5.504479 8 Cl 4.844153 2.093437 3.756508 3.756508 6.608886 6 7 8 6 Cl 0.000000 7 Cl 6.608886 0.000000 8 Cl 5.504479 3.657606 0.000000 Symmetry turned off by external request. Stoichiometry Al2Br2Cl4 Framework group D2H[C2(Al.Al),C2"(Br.Br),SG"(Cl4)] Deg. of freedom 4 Full point group D2H NOp 8 Rotational constants (GHZ): 0.5201340 0.2991300 0.2928891 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.53735-101.53735-101.53734-101.53734 -56.15906 Alpha occ. eigenvalues -- -56.15905 -9.47114 -9.47112 -9.47109 -9.47109 Alpha occ. eigenvalues -- -7.23077 -7.23077 -7.23075 -7.23075 -7.22607 Alpha occ. eigenvalues -- -7.22606 -7.22604 -7.22604 -7.22588 -7.22586 Alpha occ. eigenvalues -- -7.22586 -7.22585 -4.24814 -4.24814 -2.80225 Alpha occ. eigenvalues -- -2.80225 -2.80142 -2.80142 -2.79925 -2.79924 Alpha occ. eigenvalues -- -0.85443 -0.84201 -0.83147 -0.83135 -0.83025 Alpha occ. eigenvalues -- -0.82359 -0.49395 -0.48451 -0.43058 -0.42575 Alpha occ. eigenvalues -- -0.41812 -0.40560 -0.40316 -0.38052 -0.37062 Alpha occ. eigenvalues -- -0.36916 -0.35835 -0.35661 -0.35471 -0.34942 Alpha occ. eigenvalues -- -0.34690 -0.34239 -0.33788 -0.33500 Alpha virt. eigenvalues -- -0.06866 -0.06246 -0.03018 0.01473 0.01665 Alpha virt. eigenvalues -- 0.02758 0.02921 0.04715 0.08945 0.11972 Alpha virt. eigenvalues -- 0.13535 0.14951 0.16251 0.17930 0.18188 Alpha virt. eigenvalues -- 0.21437 0.32016 0.32839 0.32972 0.33800 Alpha virt. eigenvalues -- 0.34030 0.34116 0.34780 0.41248 0.43199 Alpha virt. eigenvalues -- 0.43428 0.43574 0.45081 0.45510 0.46125 Alpha virt. eigenvalues -- 0.48467 0.50128 0.50686 0.53934 0.55140 Alpha virt. eigenvalues -- 0.55991 0.57300 0.59706 0.60593 0.61070 Alpha virt. eigenvalues -- 0.61897 0.62566 0.62891 0.64005 0.67435 Alpha virt. eigenvalues -- 0.68135 0.68425 0.79571 0.84946 0.85002 Alpha virt. eigenvalues -- 0.85079 0.85220 0.85303 0.85404 0.85560 Alpha virt. eigenvalues -- 0.86536 0.89334 0.90278 0.91714 0.92673 Alpha virt. eigenvalues -- 0.94964 0.95382 0.98987 1.01984 1.20468 Alpha virt. eigenvalues -- 1.21262 1.27168 1.27697 19.05611 19.81313 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.303505 -0.036929 0.213344 0.213344 0.412331 0.412331 2 Al -0.036929 11.303505 0.213344 0.213344 -0.004220 -0.004220 3 Br 0.213344 0.213344 6.815836 -0.047319 -0.017819 -0.017819 4 Br 0.213344 0.213344 -0.047319 6.815836 -0.017819 -0.017819 5 Cl 0.412331 -0.004220 -0.017819 -0.017819 16.828077 -0.017302 6 Cl 0.412331 -0.004220 -0.017819 -0.017819 -0.017302 16.828077 7 Cl -0.004220 0.412331 -0.017819 -0.017819 0.000047 -0.000001 8 Cl -0.004220 0.412331 -0.017819 -0.017819 -0.000001 0.000047 7 8 1 Al -0.004220 -0.004220 2 Al 0.412331 0.412331 3 Br -0.017819 -0.017819 4 Br -0.017819 -0.017819 5 Cl 0.000047 -0.000001 6 Cl -0.000001 0.000047 7 Cl 16.828077 -0.017302 8 Cl -0.017302 16.828077 Mulliken charges: 1 1 Al 0.490515 2 Al 0.490515 3 Br -0.123927 4 Br -0.123927 5 Cl -0.183294 6 Cl -0.183294 7 Cl -0.183294 8 Cl -0.183294 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.490515 2 Al 0.490515 3 Br -0.123927 4 Br -0.123927 5 Cl -0.183294 6 Cl -0.183294 7 Cl -0.183294 8 Cl -0.183294 Electronic spatial extent (au): = 3338.5075 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -114.1682 YY= -115.7040 ZZ= -104.1858 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.8156 YY= -4.3513 ZZ= 7.1669 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1154.9760 YYYY= -2991.1836 ZZZZ= -708.5752 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -710.1744 XXZZ= -317.4717 YYZZ= -580.3115 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.500350831151D+02 E-N=-7.084745307927D+03 KE= 2.329846332335D+03 1\1\GINC-CX1-27-16-3\FOpt\RB3LYP\Gen\Al2Br2Cl4\SCAN-USER-1\18-Nov-2013 \0\\# opt b3lyp/gen nosymm geom=connectivity gfinput pseudo=cards\\2Br inmid optimisation\\0,1\Al,0.,1.733437256,0.\Al,0.,-1.7334372559,0.\B r,0.0000000003,0.,-1.7866197419\Br,0.0000000003,0.,1.7866197419\Cl,-1. 8288029367,2.7522394315,0.\Cl,1.8288029364,2.7522394319,0.\Cl,-1.82880 29367,-2.7522394315,0.\Cl,1.8288029364,-2.7522394319,0.\\Version=ES64L -G09RevD.01\HF=-2352.406308\RMSD=3.123e-09\RMSF=1.875e-06\Dipole=0.,0. ,0.\Quadrupole=-2.0933072,-3.2350987,5.3284059,0.,0.,0.\PG=D02H [C2(Al 1.Al1),C2"(Br1.Br1),SG"(Cl4)]\\@ SOME THINGS ARE EASY, THEY ARE ONLY HARD TO DO. -- A. EINSTEIN TO J. O. HIRSCHFELDER THE ONLY TROUBLE WITH A SURE THING IS THE UNCERTAINTY. -- FROM A TEABAG (BELONGING TO W.H.?) Job cpu time: 0 days 0 hours 7 minutes 23.6 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 18 17:18:11 2013.