Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/86380/Gau-7365.inp" -scrdir="/home/scan-user-1/run/86380/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 7366. 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 25-Jan-2014 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6341795.cx1b/rwf ------------------------------------------------------------ # opt b3lyp/gen nosymm geom=connectivity pseudo=read gfinput ------------------------------------------------------------ 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,15=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; ------------------------ Isomer 1 6-31(G(d,p) OPT ------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al -3.61095 0.78079 0.06886 Al -1.38494 -1.2961 1.13519 Cl -3.15881 -0.19809 2.09766 Cl -1.73398 -0.18063 -0.84284 Cl -5.31102 -0.12371 -0.75993 Cl -1.89133 -3.31413 0.87738 Br 0.5335 -0.6509 2.06887 Br -3.37121 2.99321 0.19777 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.2975 estimate D2E/DX2 ! ! R2 R(1,4) 2.2975 estimate D2E/DX2 ! ! R3 R(1,5) 2.0965 estimate D2E/DX2 ! ! R4 R(1,8) 2.2291 estimate D2E/DX2 ! ! R5 R(2,3) 2.2975 estimate D2E/DX2 ! ! R6 R(2,4) 2.2975 estimate D2E/DX2 ! ! R7 R(2,6) 2.0965 estimate D2E/DX2 ! ! R8 R(2,7) 2.229 estimate D2E/DX2 ! ! A1 A(3,1,4) 90.65 estimate D2E/DX2 ! ! A2 A(3,1,5) 108.9568 estimate D2E/DX2 ! ! A3 A(3,1,8) 110.5262 estimate D2E/DX2 ! ! A4 A(4,1,5) 108.9699 estimate D2E/DX2 ! ! A5 A(4,1,8) 110.5127 estimate D2E/DX2 ! ! A6 A(5,1,8) 122.5666 estimate D2E/DX2 ! ! A7 A(3,2,4) 90.6495 estimate D2E/DX2 ! ! A8 A(3,2,6) 108.9685 estimate D2E/DX2 ! ! A9 A(3,2,7) 110.53 estimate D2E/DX2 ! ! A10 A(4,2,6) 108.9514 estimate D2E/DX2 ! ! A11 A(4,2,7) 110.5388 estimate D2E/DX2 ! ! A12 A(6,2,7) 122.5492 estimate D2E/DX2 ! ! A13 A(1,3,2) 89.1773 estimate D2E/DX2 ! ! A14 A(1,4,2) 89.1773 estimate D2E/DX2 ! ! D1 D(4,1,3,2) -4.4499 estimate D2E/DX2 ! ! D2 D(5,1,3,2) 105.8927 estimate D2E/DX2 ! ! D3 D(8,1,3,2) -116.6872 estimate D2E/DX2 ! ! D4 D(3,1,4,2) 4.4499 estimate D2E/DX2 ! ! D5 D(5,1,4,2) -105.8806 estimate D2E/DX2 ! ! D6 D(8,1,4,2) 116.6995 estimate D2E/DX2 ! ! D7 D(4,2,3,1) 4.4498 estimate D2E/DX2 ! ! D8 D(6,2,3,1) -105.8744 estimate D2E/DX2 ! ! D9 D(7,2,3,1) 116.7157 estimate D2E/DX2 ! ! D10 D(3,2,4,1) -4.4499 estimate D2E/DX2 ! ! D11 D(6,2,4,1) 105.8903 estimate D2E/DX2 ! ! D12 D(7,2,4,1) -116.7076 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 -3.610948 0.780785 0.068860 2 13 0 -1.384937 -1.296101 1.135193 3 17 0 -3.158806 -0.198086 2.097658 4 17 0 -1.733976 -0.180633 -0.842836 5 17 0 -5.311015 -0.123713 -0.759934 6 17 0 -1.891332 -3.314131 0.877381 7 35 0 0.533498 -0.650895 2.068868 8 35 0 -3.371214 2.993208 0.197765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.225778 0.000000 3 Cl 2.297530 2.297518 0.000000 4 Cl 2.297507 2.297541 3.267560 0.000000 5 Cl 2.096484 4.514431 3.578179 3.578452 0.000000 6 Cl 4.514324 2.096509 3.578450 3.578088 4.955179 7 Br 4.819354 2.228998 3.720077 3.720296 6.514474 8 Br 2.229104 4.818946 3.720090 3.719767 3.794102 6 7 8 6 Cl 0.000000 7 Br 3.793714 0.000000 8 Br 6.514173 5.659266 0.000000 Symmetry turned off by external request. Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 0.5534342 0.2501703 0.1974177 General basis read from cards: (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 13 No pseudopotential on this center. 2 13 No pseudopotential on this center. 3 17 No pseudopotential on this center. 4 17 No pseudopotential on this center. 5 17 No pseudopotential on this center. 6 17 No pseudopotential on this center. 7 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 8 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 7 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 8 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 831.3440044238 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4244. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.22D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31229931. 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) = -2352.41502476 A.U. after 12 cycles NFock= 12 Conv=0.65D-08 -V/T= 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.58914-101.58911-101.53436-101.53434 -56.15954 Alpha occ. eigenvalues -- -56.15953 -9.52489 -9.52483 -9.46810 -9.46807 Alpha occ. eigenvalues -- -7.28280 -7.28278 -7.28205 -7.28204 -7.27855 Alpha occ. eigenvalues -- -7.27851 -7.22770 -7.22769 -7.22306 -7.22304 Alpha occ. eigenvalues -- -7.22286 -7.22285 -4.24828 -4.24827 -2.80214 Alpha occ. eigenvalues -- -2.80214 -2.80152 -2.80149 -2.79977 -2.79976 Alpha occ. eigenvalues -- -0.90823 -0.88552 -0.83439 -0.83282 -0.78615 Alpha occ. eigenvalues -- -0.78525 -0.50867 -0.50712 -0.46175 -0.43421 Alpha occ. eigenvalues -- -0.42479 -0.41173 -0.40995 -0.39929 -0.38886 Alpha occ. eigenvalues -- -0.37391 -0.35232 -0.35140 -0.34793 -0.34765 Alpha occ. eigenvalues -- -0.32651 -0.32648 -0.32337 -0.32182 Alpha virt. eigenvalues -- -0.05787 -0.04162 -0.02831 0.01553 0.02094 Alpha virt. eigenvalues -- 0.03093 0.03411 0.05720 0.08501 0.11549 Alpha virt. eigenvalues -- 0.13517 0.14709 0.15295 0.17102 0.18455 Alpha virt. eigenvalues -- 0.19848 0.27998 0.32828 0.33109 0.33803 Alpha virt. eigenvalues -- 0.33980 0.34609 0.36774 0.37598 0.38151 Alpha virt. eigenvalues -- 0.40508 0.43577 0.43635 0.47638 0.47873 Alpha virt. eigenvalues -- 0.50937 0.51258 0.52221 0.54021 0.54318 Alpha virt. eigenvalues -- 0.54665 0.55529 0.55629 0.58591 0.62239 Alpha virt. eigenvalues -- 0.62279 0.63416 0.64476 0.65366 0.65520 Alpha virt. eigenvalues -- 0.67978 0.68985 0.76128 0.80163 0.80806 Alpha virt. eigenvalues -- 0.81776 0.84595 0.84806 0.85868 0.85940 Alpha virt. eigenvalues -- 0.86116 0.86317 0.89928 0.95420 0.95551 Alpha virt. eigenvalues -- 0.97508 0.98127 1.05541 1.07014 1.09470 Alpha virt. eigenvalues -- 1.14648 1.25625 1.26221 19.19228 19.56215 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.291308 -0.042998 0.199770 0.199757 0.419877 -0.004464 2 Al -0.042998 11.291247 0.199762 0.199766 -0.004479 0.419889 3 Cl 0.199770 0.199762 16.886283 -0.048698 -0.019395 -0.019387 4 Cl 0.199757 0.199766 -0.048698 16.886303 -0.019384 -0.019405 5 Cl 0.419877 -0.004479 -0.019395 -0.019384 16.831073 0.000011 6 Cl -0.004464 0.419889 -0.019387 -0.019405 0.000011 16.831098 7 Br -0.002083 0.464613 -0.019229 -0.019219 -0.000004 -0.017285 8 Br 0.464602 -0.002069 -0.019234 -0.019251 -0.017269 -0.000004 7 8 1 Al -0.002083 0.464602 2 Al 0.464613 -0.002069 3 Cl -0.019229 -0.019234 4 Cl -0.019219 -0.019251 5 Cl -0.000004 -0.017269 6 Cl -0.017285 -0.000004 7 Br 6.717133 0.000006 8 Br 0.000006 6.717165 Mulliken charges: 1 1 Al 0.474230 2 Al 0.474269 3 Cl -0.159870 4 Cl -0.159868 5 Cl -0.190430 6 Cl -0.190453 7 Br -0.123931 8 Br -0.123946 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.474230 2 Al 0.474269 3 Cl -0.159870 4 Cl -0.159868 5 Cl -0.190430 6 Cl -0.190453 7 Br -0.123931 8 Br -0.123946 Electronic spatial extent (au): = 5524.6221 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2339 Y= 0.3113 Z= 0.1155 Tot= 0.4061 Quadrupole moment (field-independent basis, Debye-Ang): XX= -113.9025 YY= -114.9487 ZZ= -105.0500 XY= -0.1372 XZ= -4.9191 YZ= 0.4264 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.6021 YY= -3.6483 ZZ= 6.2504 XY= -0.1372 XZ= -4.9191 YZ= 0.4264 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 830.6043 YYY= 64.6470 ZZZ= -199.3573 XYY= 280.9135 XXY= 19.7670 XXZ= -46.7531 XZZ= 250.4601 YZZ= 19.0304 YYZ= -72.2126 XYZ= 0.8388 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6037.2180 YYYY= -2075.2161 ZZZZ= -1104.0158 XXXY= 222.6612 XXXZ= 61.2911 YYYX= 226.3202 YYYZ= 222.1358 ZZZX= 137.4776 ZZZY= 196.7738 XXYY= -1353.7211 XXZZ= -1116.9703 YYZZ= -523.9756 XXYZ= 76.4308 YYXZ= 58.5788 ZZXY= 75.1960 N-N= 8.313440044238D+02 E-N=-7.246358210126D+03 KE= 2.329998228074D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4244. 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 -0.002122666 -0.012483691 -0.001087322 2 13 -0.010720935 -0.004506172 -0.005223687 3 17 0.000103304 -0.000025049 -0.000264428 4 17 -0.000135379 -0.000019982 0.000249573 5 17 -0.000060589 0.000719285 -0.000026636 6 17 0.000642853 0.000055589 0.000296712 7 35 0.011223575 0.003412484 0.005452686 8 35 0.001069835 0.012847536 0.000603103 ------------------------------------------------------------------- Cartesian Forces: Max 0.012847536 RMS 0.005240717 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012932990 RMS 0.003197455 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 --- 0.00243 0.10109 0.12724 0.12727 0.13526 Eigenvalues --- 0.13539 0.13690 0.13701 0.14752 0.14792 Eigenvalues --- 0.14943 0.15726 0.16055 0.16826 0.18096 Eigenvalues --- 0.25000 0.25529 0.25531 RFO step: Lambda=-2.69289877D-03 EMin= 2.43045994D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04452401 RMS(Int)= 0.00049032 Iteration 2 RMS(Cart)= 0.00076788 RMS(Int)= 0.00009399 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00009399 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34170 0.00047 0.00000 0.00313 0.00313 4.34483 R2 4.34166 0.00047 0.00000 0.00315 0.00315 4.34481 R3 3.96178 -0.00025 0.00000 -0.00097 -0.00097 3.96081 R4 4.21240 0.01290 0.00000 0.09928 0.09928 4.31168 R5 4.34168 0.00048 0.00000 0.00317 0.00317 4.34485 R6 4.34172 0.00047 0.00000 0.00312 0.00312 4.34484 R7 3.96183 -0.00025 0.00000 -0.00096 -0.00096 3.96087 R8 4.21220 0.01293 0.00000 0.09951 0.09951 4.31171 A1 1.58214 -0.00134 0.00000 -0.00383 -0.00406 1.57808 A2 1.90165 0.00074 0.00000 0.00335 0.00339 1.90505 A3 1.92905 0.00042 0.00000 0.00143 0.00148 1.93053 A4 1.90188 0.00074 0.00000 0.00331 0.00335 1.90524 A5 1.92881 0.00042 0.00000 0.00138 0.00143 1.93024 A6 2.13919 -0.00103 0.00000 -0.00509 -0.00510 2.13409 A7 1.58213 -0.00134 0.00000 -0.00383 -0.00406 1.57807 A8 1.90186 0.00074 0.00000 0.00337 0.00341 1.90527 A9 1.92911 0.00042 0.00000 0.00139 0.00144 1.93055 A10 1.90156 0.00074 0.00000 0.00332 0.00336 1.90492 A11 1.92927 0.00040 0.00000 0.00128 0.00133 1.93059 A12 2.13889 -0.00101 0.00000 -0.00500 -0.00500 2.13389 A13 1.55644 0.00135 0.00000 0.00632 0.00604 1.56247 A14 1.55644 0.00135 0.00000 0.00633 0.00604 1.56248 D1 -0.07767 0.00003 0.00000 0.03212 0.03212 -0.04554 D2 1.84818 0.00042 0.00000 0.03470 0.03466 1.88284 D3 -2.03658 0.00005 0.00000 0.03196 0.03200 -2.00458 D4 0.07766 -0.00003 0.00000 -0.03212 -0.03212 0.04554 D5 -1.84796 -0.00042 0.00000 -0.03473 -0.03470 -1.88266 D6 2.03679 -0.00005 0.00000 -0.03191 -0.03195 2.00484 D7 0.07766 -0.00003 0.00000 -0.03212 -0.03212 0.04554 D8 -1.84786 -0.00042 0.00000 -0.03470 -0.03467 -1.88252 D9 2.03707 -0.00007 0.00000 -0.03207 -0.03211 2.00496 D10 -0.07767 0.00003 0.00000 0.03212 0.03212 -0.04554 D11 1.84813 0.00042 0.00000 0.03475 0.03472 1.88285 D12 -2.03693 0.00006 0.00000 0.03197 0.03201 -2.00492 Item Value Threshold Converged? Maximum Force 0.012933 0.000450 NO RMS Force 0.003197 0.000300 NO Maximum Displacement 0.090584 0.001800 NO RMS Displacement 0.044670 0.001200 NO Predicted change in Energy=-1.391175D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.623607 0.773534 0.062728 2 13 0 -1.389214 -1.311266 1.133085 3 17 0 -3.187694 -0.237511 2.081149 4 17 0 -1.764651 -0.220081 -0.855541 5 17 0 -5.344704 -0.079339 -0.776041 6 17 0 -1.846237 -3.343400 0.899019 7 35 0 0.560949 -0.602960 2.082363 8 35 0 -3.333574 3.031458 0.216193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.237989 0.000000 3 Cl 2.299186 2.299197 0.000000 4 Cl 2.299176 2.299190 3.263358 0.000000 5 Cl 2.095973 4.561613 3.583469 3.583701 0.000000 6 Cl 4.561532 2.096002 3.583781 3.583331 5.069438 7 Br 4.846047 2.281658 3.766415 3.766470 6.581899 8 Br 2.281642 4.845666 3.766364 3.765984 3.834870 6 7 8 6 Cl 0.000000 7 Br 3.834692 0.000000 8 Br 6.581583 5.644368 0.000000 Symmetry turned off by external request. Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 0.5386095 0.2484526 0.1943759 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 827.2186188348 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4228. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.38D-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= 0.014273 0.018919 0.006975 Rot= 1.000000 0.000003 -0.000003 -0.000002 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=31229931. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41615587 A.U. after 10 cycles NFock= 10 Conv=0.55D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4228. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000238955 0.000802422 -0.000100916 2 13 0.000757053 -0.000130551 0.000357522 3 17 0.000527435 0.000351580 -0.000430087 4 17 0.000005137 0.000347987 0.000690815 5 17 0.000247458 0.000918768 0.000130869 6 17 0.000760686 0.000431880 0.000357678 7 35 -0.001675769 -0.000757590 -0.000821625 8 35 -0.000383046 -0.001964496 -0.000184256 ------------------------------------------------------------------- Cartesian Forces: Max 0.001964496 RMS 0.000722467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002007423 RMS 0.000690182 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.13D-03 DEPred=-1.39D-03 R= 8.13D-01 TightC=F SS= 1.41D+00 RLast= 1.82D-01 DXNew= 5.0454D-01 5.4540D-01 Trust test= 8.13D-01 RLast= 1.82D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00234 0.10139 0.12726 0.13505 0.13509 Eigenvalues --- 0.13654 0.13658 0.14158 0.14766 0.14805 Eigenvalues --- 0.14929 0.15725 0.16112 0.17613 0.18104 Eigenvalues --- 0.24795 0.25530 0.25572 RFO step: Lambda=-6.79618443D-05 EMin= 2.33626028D-03 Quartic linear search produced a step of -0.11880. Iteration 1 RMS(Cart)= 0.03361551 RMS(Int)= 0.00036473 Iteration 2 RMS(Cart)= 0.00040325 RMS(Int)= 0.00004541 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004541 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34483 -0.00017 -0.00037 -0.00059 -0.00096 4.34387 R2 4.34481 -0.00015 -0.00037 -0.00050 -0.00088 4.34394 R3 3.96081 -0.00063 0.00011 -0.00229 -0.00218 3.95864 R4 4.31168 -0.00201 -0.01179 -0.00085 -0.01265 4.29903 R5 4.34485 -0.00016 -0.00038 -0.00051 -0.00088 4.34397 R6 4.34484 -0.00017 -0.00037 -0.00059 -0.00096 4.34388 R7 3.96087 -0.00063 0.00011 -0.00229 -0.00218 3.95869 R8 4.31171 -0.00201 -0.01182 -0.00081 -0.01264 4.29907 A1 1.57808 -0.00056 0.00048 -0.00164 -0.00127 1.57681 A2 1.90505 0.00087 -0.00040 0.00453 0.00414 1.90919 A3 1.93053 -0.00011 -0.00018 -0.00082 -0.00098 1.92955 A4 1.90524 0.00088 -0.00040 0.00459 0.00421 1.90945 A5 1.93024 -0.00011 -0.00017 -0.00083 -0.00098 1.92926 A6 2.13409 -0.00085 0.00061 -0.00473 -0.00412 2.12997 A7 1.57807 -0.00056 0.00048 -0.00164 -0.00127 1.57680 A8 1.90527 0.00087 -0.00040 0.00456 0.00417 1.90944 A9 1.93055 -0.00011 -0.00017 -0.00084 -0.00099 1.92956 A10 1.90492 0.00087 -0.00040 0.00453 0.00415 1.90907 A11 1.93059 -0.00012 -0.00016 -0.00090 -0.00104 1.92956 A12 2.13389 -0.00083 0.00059 -0.00464 -0.00405 2.12984 A13 1.56247 0.00055 -0.00072 0.00296 0.00210 1.56458 A14 1.56248 0.00055 -0.00072 0.00296 0.00210 1.56458 D1 -0.04554 -0.00030 -0.00382 0.02890 0.02509 -0.02046 D2 1.88284 0.00054 -0.00412 0.03381 0.02968 1.91252 D3 -2.00458 0.00006 -0.00380 0.03061 0.02682 -1.97775 D4 0.04554 0.00030 0.00382 -0.02890 -0.02509 0.02046 D5 -1.88266 -0.00053 0.00412 -0.03375 -0.02962 -1.91228 D6 2.00484 -0.00006 0.00380 -0.03060 -0.02682 1.97802 D7 0.04554 0.00030 0.00382 -0.02890 -0.02508 0.02046 D8 -1.88252 -0.00053 0.00412 -0.03375 -0.02961 -1.91214 D9 2.00496 -0.00007 0.00381 -0.03068 -0.02688 1.97808 D10 -0.04554 -0.00030 -0.00382 0.02890 0.02509 -0.02046 D11 1.88285 0.00053 -0.00412 0.03378 0.02964 1.91249 D12 -2.00492 0.00006 -0.00380 0.03062 0.02684 -1.97808 Item Value Threshold Converged? Maximum Force 0.002007 0.000450 NO RMS Force 0.000690 0.000300 NO Maximum Displacement 0.084750 0.001800 NO RMS Displacement 0.033556 0.001200 NO Predicted change in Energy=-6.393013D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.626281 0.772099 0.061415 2 13 0 -1.390012 -1.314479 1.132694 3 17 0 -3.205533 -0.261894 2.070832 4 17 0 -1.783610 -0.244496 -0.863342 5 17 0 -5.364344 -0.034491 -0.785238 6 17 0 -1.803142 -3.357122 0.919786 7 35 0 0.541427 -0.565706 2.073106 8 35 0 -3.297236 3.016524 0.233702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.240732 0.000000 3 Cl 2.298679 2.298729 0.000000 4 Cl 2.298713 2.298683 3.260605 0.000000 5 Cl 2.094820 4.594796 3.587383 3.587738 0.000000 6 Cl 4.594682 2.094850 3.587763 3.587251 5.160344 7 Br 4.817304 2.274971 3.759258 3.759216 6.582588 8 Br 2.274950 4.816978 3.759186 3.758832 3.823594 6 7 8 6 Cl 0.000000 7 Br 3.823500 0.000000 8 Br 6.582279 5.563373 0.000000 Symmetry turned off by external request. Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 0.5375822 0.2508742 0.1956713 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 826.7808788652 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.41D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.003647 0.004850 0.001786 Rot= 1.000000 0.000001 0.000000 -0.000001 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=31229931. 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) = -2352.41623561 A.U. after 10 cycles NFock= 10 Conv=0.78D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000212933 -0.000453577 -0.000098904 2 13 -0.000360543 -0.000316880 -0.000188504 3 17 0.000335743 0.000240634 -0.000247641 4 17 0.000029651 0.000240463 0.000426920 5 17 0.000035236 0.000528568 0.000027909 6 17 0.000450902 0.000131799 0.000207144 7 35 -0.000133952 -0.000192296 -0.000069130 8 35 -0.000144105 -0.000178710 -0.000057795 ------------------------------------------------------------------- Cartesian Forces: Max 0.000528568 RMS 0.000263031 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000585437 RMS 0.000314799 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -7.97D-05 DEPred=-6.39D-05 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 9.68D-02 DXNew= 8.4853D-01 2.9030D-01 Trust test= 1.25D+00 RLast= 9.68D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00237 0.10141 0.11276 0.12726 0.13516 Eigenvalues --- 0.13518 0.13635 0.13637 0.14730 0.14755 Eigenvalues --- 0.14916 0.15640 0.15724 0.16216 0.18105 Eigenvalues --- 0.22909 0.25530 0.25602 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.00484838D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.51310 -0.51310 Iteration 1 RMS(Cart)= 0.02732923 RMS(Int)= 0.00025764 Iteration 2 RMS(Cart)= 0.00027354 RMS(Int)= 0.00006024 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34387 -0.00007 -0.00049 -0.00029 -0.00078 4.34309 R2 4.34394 -0.00005 -0.00045 -0.00017 -0.00062 4.34331 R3 3.95864 -0.00024 -0.00112 -0.00067 -0.00179 3.95685 R4 4.29903 -0.00020 -0.00649 0.00407 -0.00242 4.29662 R5 4.34397 -0.00006 -0.00045 -0.00019 -0.00064 4.34333 R6 4.34388 -0.00007 -0.00049 -0.00028 -0.00077 4.34311 R7 3.95869 -0.00024 -0.00112 -0.00067 -0.00179 3.95690 R8 4.29907 -0.00020 -0.00648 0.00409 -0.00239 4.29668 A1 1.57681 -0.00040 -0.00065 -0.00149 -0.00229 1.57452 A2 1.90919 0.00055 0.00213 0.00314 0.00529 1.91448 A3 1.92955 -0.00003 -0.00050 -0.00040 -0.00087 1.92868 A4 1.90945 0.00057 0.00216 0.00330 0.00548 1.91493 A5 1.92926 -0.00003 -0.00050 -0.00038 -0.00086 1.92840 A6 2.12997 -0.00059 -0.00211 -0.00346 -0.00557 2.12440 A7 1.57680 -0.00040 -0.00065 -0.00148 -0.00229 1.57451 A8 1.90944 0.00056 0.00214 0.00319 0.00535 1.91479 A9 1.92956 -0.00003 -0.00051 -0.00039 -0.00087 1.92869 A10 1.90907 0.00056 0.00213 0.00319 0.00535 1.91441 A11 1.92956 -0.00003 -0.00053 -0.00040 -0.00091 1.92865 A12 2.12984 -0.00058 -0.00208 -0.00341 -0.00548 2.12436 A13 1.56458 0.00040 0.00108 0.00161 0.00250 1.56708 A14 1.56458 0.00040 0.00108 0.00160 0.00249 1.56708 D1 -0.02046 -0.00020 0.01287 0.00584 0.01871 -0.00175 D2 1.91252 0.00033 0.01523 0.00924 0.02445 1.93697 D3 -1.97775 -0.00001 0.01376 0.00692 0.02071 -1.95705 D4 0.02046 0.00020 -0.01287 -0.00584 -0.01871 0.00175 D5 -1.91228 -0.00032 -0.01520 -0.00910 -0.02427 -1.93655 D6 1.97802 0.00001 -0.01376 -0.00693 -0.02071 1.95731 D7 0.02046 0.00020 -0.01287 -0.00584 -0.01871 0.00175 D8 -1.91214 -0.00032 -0.01520 -0.00914 -0.02431 -1.93645 D9 1.97808 0.00000 -0.01379 -0.00694 -0.02075 1.95732 D10 -0.02046 -0.00020 0.01287 0.00584 0.01871 -0.00175 D11 1.91249 0.00032 0.01521 0.00913 0.02432 1.93681 D12 -1.97808 0.00000 0.01377 0.00693 0.02072 -1.95736 Item Value Threshold Converged? Maximum Force 0.000585 0.000450 NO RMS Force 0.000315 0.000300 NO Maximum Displacement 0.073376 0.001800 NO RMS Displacement 0.027287 0.001200 NO Predicted change in Energy=-1.993014D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.629796 0.770146 0.059649 2 13 0 -1.391096 -1.318709 1.132135 3 17 0 -3.219403 -0.281416 2.061602 4 17 0 -1.799174 -0.264066 -0.868679 5 17 0 -5.381980 0.004338 -0.793400 6 17 0 -1.765748 -3.369635 0.937790 7 35 0 0.528654 -0.537613 2.067113 8 35 0 -3.270187 3.007390 0.246744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.244275 0.000000 3 Cl 2.298265 2.298389 0.000000 4 Cl 2.298383 2.298273 3.256363 0.000000 5 Cl 2.093873 4.624424 3.592970 3.593634 0.000000 6 Cl 4.624240 2.093903 3.593489 3.592910 5.240024 7 Br 4.799255 2.273705 3.756807 3.756659 6.588767 8 Br 2.273672 4.798961 3.756665 3.756390 3.815743 6 7 8 6 Cl 0.000000 7 Br 3.815757 0.000000 8 Br 6.588423 5.505632 0.000000 Symmetry turned off by external request. Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 0.5367198 0.2522395 0.1963118 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 826.0892650357 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.47D-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= 0.003176 0.004226 0.001578 Rot= 1.000000 0.000001 0.000001 -0.000001 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=31229931. 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) = -2352.41625912 A.U. after 10 cycles NFock= 10 Conv=0.74D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000030205 -0.000427651 -0.000012945 2 13 -0.000372816 -0.000109595 -0.000190410 3 17 0.000118724 0.000097302 -0.000053703 4 17 0.000034823 0.000107509 0.000130063 5 17 -0.000069105 0.000158524 -0.000027755 6 17 0.000145841 -0.000048594 0.000059144 7 35 0.000205970 -0.000006423 0.000098915 8 35 -0.000033231 0.000228927 -0.000003309 ------------------------------------------------------------------- Cartesian Forces: Max 0.000427651 RMS 0.000156915 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000244734 RMS 0.000122890 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.35D-05 DEPred=-1.99D-05 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 7.56D-02 DXNew= 8.4853D-01 2.2669D-01 Trust test= 1.18D+00 RLast= 7.56D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00278 0.08405 0.10145 0.12726 0.13516 Eigenvalues --- 0.13517 0.13599 0.13599 0.14592 0.14752 Eigenvalues --- 0.14853 0.14904 0.15728 0.16366 0.18107 Eigenvalues --- 0.22260 0.25530 0.25696 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.62858818D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.55009 -0.82664 0.27656 Iteration 1 RMS(Cart)= 0.00272874 RMS(Int)= 0.00002153 Iteration 2 RMS(Cart)= 0.00000248 RMS(Int)= 0.00002140 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002140 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34309 -0.00001 -0.00017 -0.00007 -0.00023 4.34286 R2 4.34331 -0.00001 -0.00010 -0.00008 -0.00018 4.34313 R3 3.95685 0.00001 -0.00038 0.00004 -0.00034 3.95651 R4 4.29662 0.00022 0.00217 -0.00044 0.00173 4.29835 R5 4.34333 -0.00001 -0.00011 -0.00008 -0.00018 4.34314 R6 4.34311 -0.00001 -0.00016 -0.00007 -0.00023 4.34288 R7 3.95690 0.00001 -0.00038 0.00004 -0.00034 3.95656 R8 4.29668 0.00022 0.00218 -0.00047 0.00171 4.29839 A1 1.57452 -0.00013 -0.00091 -0.00014 -0.00099 1.57352 A2 1.91448 0.00019 0.00177 0.00072 0.00248 1.91696 A3 1.92868 0.00001 -0.00021 0.00002 -0.00020 1.92848 A4 1.91493 0.00020 0.00185 0.00074 0.00258 1.91751 A5 1.92840 0.00001 -0.00020 -0.00003 -0.00024 1.92816 A6 2.12440 -0.00024 -0.00193 -0.00102 -0.00295 2.12145 A7 1.57451 -0.00013 -0.00091 -0.00014 -0.00099 1.57352 A8 1.91479 0.00020 0.00179 0.00073 0.00251 1.91731 A9 1.92869 0.00001 -0.00021 -0.00002 -0.00023 1.92846 A10 1.91441 0.00020 0.00179 0.00075 0.00253 1.91695 A11 1.92865 0.00001 -0.00021 0.00001 -0.00021 1.92844 A12 2.12436 -0.00024 -0.00190 -0.00104 -0.00294 2.12142 A13 1.56708 0.00013 0.00079 0.00013 0.00099 1.56806 A14 1.56708 0.00013 0.00079 0.00013 0.00099 1.56806 D1 -0.00175 -0.00008 0.00335 -0.00545 -0.00210 -0.00385 D2 1.93697 0.00011 0.00524 -0.00462 0.00063 1.93760 D3 -1.95705 -0.00005 0.00397 -0.00537 -0.00141 -1.95846 D4 0.00175 0.00008 -0.00335 0.00545 0.00210 0.00385 D5 -1.93655 -0.00010 -0.00516 0.00463 -0.00054 -1.93709 D6 1.95731 0.00005 -0.00398 0.00541 0.00144 1.95876 D7 0.00175 0.00008 -0.00335 0.00545 0.00210 0.00385 D8 -1.93645 -0.00011 -0.00518 0.00460 -0.00059 -1.93704 D9 1.95732 0.00005 -0.00398 0.00541 0.00144 1.95876 D10 -0.00175 -0.00008 0.00335 -0.00545 -0.00210 -0.00385 D11 1.93681 0.00010 0.00518 -0.00462 0.00057 1.93738 D12 -1.95736 -0.00005 0.00398 -0.00538 -0.00141 -1.95877 Item Value Threshold Converged? Maximum Force 0.000245 0.000450 YES RMS Force 0.000123 0.000300 YES Maximum Displacement 0.007059 0.001800 NO RMS Displacement 0.002728 0.001200 NO Predicted change in Energy=-2.588281D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.630932 0.769758 0.059077 2 13 0 -1.391227 -1.320030 1.132039 3 17 0 -3.218284 -0.280431 2.061145 4 17 0 -1.798774 -0.263068 -0.867519 5 17 0 -5.384452 0.008068 -0.794474 6 17 0 -1.762013 -3.371648 0.939560 7 35 0 0.529866 -0.540468 2.067744 8 35 0 -3.272913 3.008252 0.245383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245726 0.000000 3 Cl 2.298141 2.298291 0.000000 4 Cl 2.298285 2.298151 3.254595 0.000000 5 Cl 2.093694 4.628298 3.595842 3.596657 0.000000 6 Cl 4.628105 2.093721 3.596430 3.595853 5.248945 7 Br 4.802465 2.274612 3.757165 3.757031 6.593356 8 Br 2.274586 4.802179 3.757048 3.756750 3.813267 6 7 8 6 Cl 0.000000 7 Br 3.813278 0.000000 8 Br 6.593014 5.511401 0.000000 Symmetry turned off by external request. Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 0.5374047 0.2517282 0.1960626 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 825.8568032903 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.49D-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= -0.000250 -0.000343 -0.000101 Rot= 1.000000 0.000001 0.000002 0.000001 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=31229931. 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) = -2352.41626255 A.U. after 7 cycles NFock= 7 Conv=0.44D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000066487 -0.000053232 0.000036910 2 13 -0.000061440 0.000061496 -0.000035073 3 17 0.000013440 0.000004440 -0.000007964 4 17 0.000001515 0.000016808 0.000015626 5 17 -0.000041775 0.000025167 -0.000017690 6 17 0.000023825 -0.000043342 -0.000000334 7 35 0.000022773 -0.000032760 0.000009388 8 35 -0.000024826 0.000021422 -0.000000863 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066487 RMS 0.000032971 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000067962 RMS 0.000025650 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.43D-06 DEPred=-2.59D-06 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 8.97D-03 DXNew= 8.4853D-01 2.6901D-02 Trust test= 1.32D+00 RLast= 8.97D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00294 0.06548 0.10143 0.12726 0.13516 Eigenvalues --- 0.13517 0.13583 0.13584 0.14587 0.14752 Eigenvalues --- 0.14843 0.14899 0.15730 0.16500 0.18106 Eigenvalues --- 0.22400 0.25513 0.25530 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-7.76591529D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.46918 -0.66765 0.28821 -0.08973 Iteration 1 RMS(Cart)= 0.00235510 RMS(Int)= 0.00000786 Iteration 2 RMS(Cart)= 0.00000211 RMS(Int)= 0.00000762 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000762 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34286 -0.00001 -0.00004 -0.00007 -0.00011 4.34274 R2 4.34313 -0.00001 -0.00004 -0.00007 -0.00011 4.34302 R3 3.95651 0.00004 0.00000 0.00012 0.00012 3.95662 R4 4.29835 0.00001 0.00016 -0.00001 0.00014 4.29849 R5 4.34314 -0.00001 -0.00004 -0.00007 -0.00011 4.34304 R6 4.34288 -0.00001 -0.00004 -0.00007 -0.00011 4.34276 R7 3.95656 0.00004 0.00000 0.00012 0.00011 3.95667 R8 4.29839 0.00001 0.00014 0.00000 0.00015 4.29854 A1 1.57352 0.00000 -0.00013 0.00008 -0.00007 1.57346 A2 1.91696 0.00003 0.00048 -0.00003 0.00045 1.91741 A3 1.92848 0.00002 -0.00001 0.00014 0.00013 1.92861 A4 1.91751 0.00003 0.00050 -0.00003 0.00047 1.91798 A5 1.92816 0.00002 -0.00003 0.00012 0.00009 1.92825 A6 2.12145 -0.00007 -0.00065 -0.00019 -0.00084 2.12062 A7 1.57352 0.00000 -0.00013 0.00008 -0.00007 1.57345 A8 1.91731 0.00003 0.00049 -0.00003 0.00046 1.91777 A9 1.92846 0.00002 -0.00003 0.00013 0.00011 1.92857 A10 1.91695 0.00003 0.00050 -0.00003 0.00047 1.91741 A11 1.92844 0.00002 -0.00001 0.00013 0.00013 1.92857 A12 2.12142 -0.00007 -0.00065 -0.00020 -0.00085 2.12057 A13 1.56806 0.00000 0.00016 -0.00008 0.00006 1.56812 A14 1.56806 0.00000 0.00016 -0.00008 0.00006 1.56812 D1 -0.00385 -0.00001 -0.00245 0.00019 -0.00226 -0.00611 D2 1.93760 0.00002 -0.00189 0.00018 -0.00171 1.93589 D3 -1.95846 -0.00003 -0.00236 0.00001 -0.00235 -1.96081 D4 0.00385 0.00001 0.00245 -0.00019 0.00226 0.00611 D5 -1.93709 -0.00002 0.00191 -0.00018 0.00173 -1.93536 D6 1.95876 0.00003 0.00238 0.00001 0.00239 1.96115 D7 0.00385 0.00001 0.00245 -0.00019 0.00226 0.00611 D8 -1.93704 -0.00002 0.00189 -0.00018 0.00172 -1.93532 D9 1.95876 0.00003 0.00238 0.00001 0.00239 1.96115 D10 -0.00385 -0.00001 -0.00245 0.00019 -0.00226 -0.00611 D11 1.93738 0.00002 -0.00190 0.00018 -0.00172 1.93566 D12 -1.95877 -0.00003 -0.00237 -0.00001 -0.00237 -1.96114 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.006956 0.001800 NO RMS Displacement 0.002355 0.001200 NO Predicted change in Energy=-1.687958D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.630899 0.769819 0.059103 2 13 0 -1.391179 -1.319973 1.132053 3 17 0 -3.216704 -0.278397 2.061818 4 17 0 -1.797273 -0.261008 -0.866673 5 17 0 -5.383845 0.006319 -0.794161 6 17 0 -1.763653 -3.371270 0.938747 7 35 0 0.531207 -0.544149 2.068402 8 35 0 -3.276383 3.009092 0.243667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245735 0.000000 3 Cl 2.298082 2.298236 0.000000 4 Cl 2.298227 2.298092 3.254404 0.000000 5 Cl 2.093755 4.627173 3.596412 3.597252 0.000000 6 Cl 4.626985 2.093782 3.597014 3.596443 5.245652 7 Br 4.804884 2.274691 3.757327 3.757213 6.594324 8 Br 2.274663 4.804584 3.757235 3.756884 3.812497 6 7 8 6 Cl 0.000000 7 Br 3.812495 0.000000 8 Br 6.593975 5.518416 0.000000 Symmetry turned off by external request. Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 0.5378460 0.2514241 0.1959334 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 825.8477235969 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.49D-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= -0.000442 -0.000604 -0.000212 Rot= 1.000000 0.000001 0.000001 0.000001 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=31229931. 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) = -2352.41626277 A.U. after 6 cycles NFock= 6 Conv=0.86D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000040048 0.000002180 0.000024423 2 13 -0.000007318 0.000042353 -0.000008168 3 17 -0.000005735 -0.000015626 -0.000007354 4 17 -0.000009544 -0.000004334 -0.000000291 5 17 -0.000012583 0.000004437 -0.000003968 6 17 0.000000018 -0.000015316 -0.000011874 7 35 0.000004847 -0.000018499 0.000000291 8 35 -0.000009734 0.000004804 0.000006942 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042353 RMS 0.000015359 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016801 RMS 0.000009570 Search for a local minimum. Step number 6 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -2.18D-07 DEPred=-1.69D-07 R= 1.29D+00 Trust test= 1.29D+00 RLast= 7.57D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00247 0.06276 0.10140 0.12726 0.13518 Eigenvalues --- 0.13519 0.13581 0.13583 0.14583 0.14753 Eigenvalues --- 0.14897 0.14926 0.15556 0.15730 0.18105 Eigenvalues --- 0.22340 0.24983 0.25530 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-8.26673689D-09. DidBck=F Rises=F RFO-DIIS coefs: 2.28233 -1.86304 0.82162 -0.35283 0.11192 Iteration 1 RMS(Cart)= 0.00029461 RMS(Int)= 0.00000969 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000969 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34274 -0.00001 -0.00009 -0.00001 -0.00010 4.34264 R2 4.34302 -0.00001 -0.00009 -0.00001 -0.00010 4.34292 R3 3.95662 0.00001 0.00016 -0.00004 0.00012 3.95674 R4 4.29849 0.00000 0.00001 0.00001 0.00003 4.29852 R5 4.34304 -0.00001 -0.00008 -0.00001 -0.00010 4.34294 R6 4.34276 -0.00001 -0.00009 -0.00002 -0.00010 4.34266 R7 3.95667 0.00001 0.00016 -0.00004 0.00012 3.95679 R8 4.29854 0.00000 0.00003 -0.00001 0.00002 4.29856 A1 1.57346 0.00001 0.00008 -0.00002 0.00009 1.57355 A2 1.91741 -0.00001 -0.00005 -0.00002 -0.00007 1.91735 A3 1.92861 0.00002 0.00019 0.00003 0.00022 1.92883 A4 1.91798 -0.00001 -0.00004 -0.00001 -0.00006 1.91792 A5 1.92825 0.00001 0.00016 0.00003 0.00018 1.92843 A6 2.12062 -0.00002 -0.00024 -0.00001 -0.00026 2.12036 A7 1.57345 0.00001 0.00008 -0.00002 0.00009 1.57354 A8 1.91777 -0.00001 -0.00004 -0.00001 -0.00006 1.91771 A9 1.92857 0.00001 0.00018 0.00003 0.00020 1.92877 A10 1.91741 -0.00001 -0.00004 -0.00001 -0.00006 1.91735 A11 1.92857 0.00001 0.00018 0.00003 0.00021 1.92878 A12 2.12057 -0.00002 -0.00025 -0.00002 -0.00027 2.12030 A13 1.56812 -0.00001 -0.00014 0.00002 -0.00009 1.56803 A14 1.56812 -0.00001 -0.00014 0.00002 -0.00009 1.56803 D1 -0.00611 0.00001 0.00002 -0.00001 0.00001 -0.00609 D2 1.93589 0.00000 0.00000 -0.00003 -0.00003 1.93586 D3 -1.96081 -0.00001 -0.00021 -0.00003 -0.00025 -1.96106 D4 0.00611 -0.00001 -0.00002 0.00001 -0.00001 0.00609 D5 -1.93536 0.00000 0.00000 0.00003 0.00003 -1.93532 D6 1.96115 0.00001 0.00024 0.00004 0.00028 1.96143 D7 0.00611 -0.00001 -0.00002 0.00001 -0.00001 0.00609 D8 -1.93532 0.00000 0.00000 0.00003 0.00002 -1.93530 D9 1.96115 0.00001 0.00024 0.00004 0.00028 1.96142 D10 -0.00611 0.00001 0.00002 -0.00001 0.00001 -0.00609 D11 1.93566 0.00000 0.00000 -0.00003 -0.00003 1.93563 D12 -1.96114 -0.00001 -0.00023 -0.00003 -0.00027 -1.96141 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000995 0.001800 YES RMS Displacement 0.000295 0.001200 YES Predicted change in Energy=-1.250811D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.2981 -DE/DX = 0.0 ! ! R2 R(1,4) 2.2982 -DE/DX = 0.0 ! ! R3 R(1,5) 2.0938 -DE/DX = 0.0 ! ! R4 R(1,8) 2.2747 -DE/DX = 0.0 ! ! R5 R(2,3) 2.2982 -DE/DX = 0.0 ! ! R6 R(2,4) 2.2981 -DE/DX = 0.0 ! ! R7 R(2,6) 2.0938 -DE/DX = 0.0 ! ! R8 R(2,7) 2.2747 -DE/DX = 0.0 ! ! A1 A(3,1,4) 90.1525 -DE/DX = 0.0 ! ! A2 A(3,1,5) 109.8597 -DE/DX = 0.0 ! ! A3 A(3,1,8) 110.5013 -DE/DX = 0.0 ! ! A4 A(4,1,5) 109.8924 -DE/DX = 0.0 ! ! A5 A(4,1,8) 110.4806 -DE/DX = 0.0 ! ! A6 A(5,1,8) 121.5024 -DE/DX = 0.0 ! ! A7 A(3,2,4) 90.1521 -DE/DX = 0.0 ! ! A8 A(3,2,6) 109.8803 -DE/DX = 0.0 ! ! A9 A(3,2,7) 110.4988 -DE/DX = 0.0 ! ! A10 A(4,2,6) 109.8597 -DE/DX = 0.0 ! ! A11 A(4,2,7) 110.499 -DE/DX = 0.0 ! ! A12 A(6,2,7) 121.4997 -DE/DX = 0.0 ! ! A13 A(1,3,2) 89.8467 -DE/DX = 0.0 ! ! A14 A(1,4,2) 89.8466 -DE/DX = 0.0 ! ! D1 D(4,1,3,2) -0.35 -DE/DX = 0.0 ! ! D2 D(5,1,3,2) 110.9182 -DE/DX = 0.0 ! ! D3 D(8,1,3,2) -112.3463 -DE/DX = 0.0 ! ! D4 D(3,1,4,2) 0.35 -DE/DX = 0.0 ! ! D5 D(5,1,4,2) -110.8877 -DE/DX = 0.0 ! ! D6 D(8,1,4,2) 112.3654 -DE/DX = 0.0 ! ! D7 D(4,2,3,1) 0.35 -DE/DX = 0.0 ! ! D8 D(6,2,3,1) -110.8859 -DE/DX = 0.0 ! ! D9 D(7,2,3,1) 112.3655 -DE/DX = 0.0 ! ! D10 D(3,2,4,1) -0.35 -DE/DX = 0.0 ! ! D11 D(6,2,4,1) 110.905 -DE/DX = 0.0 ! ! D12 D(7,2,4,1) -112.3653 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.630899 0.769819 0.059103 2 13 0 -1.391179 -1.319973 1.132053 3 17 0 -3.216704 -0.278397 2.061818 4 17 0 -1.797273 -0.261008 -0.866673 5 17 0 -5.383845 0.006319 -0.794161 6 17 0 -1.763653 -3.371270 0.938747 7 35 0 0.531207 -0.544149 2.068402 8 35 0 -3.276383 3.009092 0.243667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245735 0.000000 3 Cl 2.298082 2.298236 0.000000 4 Cl 2.298227 2.298092 3.254404 0.000000 5 Cl 2.093755 4.627173 3.596412 3.597252 0.000000 6 Cl 4.626985 2.093782 3.597014 3.596443 5.245652 7 Br 4.804884 2.274691 3.757327 3.757213 6.594324 8 Br 2.274663 4.804584 3.757235 3.756884 3.812497 6 7 8 6 Cl 0.000000 7 Br 3.812495 0.000000 8 Br 6.593975 5.518416 0.000000 Symmetry turned off by external request. Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 0.5378460 0.2514241 0.1959334 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.59184-101.59182-101.53729-101.53728 -56.16348 Alpha occ. eigenvalues -- -56.16346 -9.52756 -9.52750 -9.47104 -9.47102 Alpha occ. eigenvalues -- -7.28553 -7.28552 -7.28465 -7.28464 -7.28122 Alpha occ. eigenvalues -- -7.28119 -7.23066 -7.23066 -7.22600 -7.22599 Alpha occ. eigenvalues -- -7.22578 -7.22578 -4.25132 -4.25130 -2.80531 Alpha occ. eigenvalues -- -2.80530 -2.80452 -2.80448 -2.80280 -2.80279 Alpha occ. eigenvalues -- -0.91066 -0.88775 -0.83724 -0.83568 -0.78012 Alpha occ. eigenvalues -- -0.77939 -0.51123 -0.50845 -0.46392 -0.43578 Alpha occ. eigenvalues -- -0.42585 -0.41236 -0.41202 -0.40142 -0.38668 Alpha occ. eigenvalues -- -0.37256 -0.35488 -0.35260 -0.35067 -0.34943 Alpha occ. eigenvalues -- -0.32290 -0.32274 -0.31969 -0.31902 Alpha virt. eigenvalues -- -0.06381 -0.04770 -0.03207 0.01410 0.01946 Alpha virt. eigenvalues -- 0.02805 0.03028 0.05135 0.08360 0.11549 Alpha virt. eigenvalues -- 0.13389 0.14619 0.14928 0.17124 0.18204 Alpha virt. eigenvalues -- 0.19685 0.27898 0.32836 0.33003 0.33487 Alpha virt. eigenvalues -- 0.33672 0.34868 0.37527 0.37710 0.37832 Alpha virt. eigenvalues -- 0.40936 0.43204 0.43770 0.47857 0.47934 Alpha virt. eigenvalues -- 0.50566 0.51295 0.52093 0.53701 0.54156 Alpha virt. eigenvalues -- 0.54392 0.55275 0.55288 0.58695 0.61778 Alpha virt. eigenvalues -- 0.61980 0.63123 0.64137 0.65059 0.65090 Alpha virt. eigenvalues -- 0.66692 0.69201 0.73987 0.79893 0.80707 Alpha virt. eigenvalues -- 0.81571 0.84440 0.84527 0.85539 0.85672 Alpha virt. eigenvalues -- 0.85760 0.86039 0.89706 0.95225 0.95322 Alpha virt. eigenvalues -- 0.97364 0.97532 1.05761 1.06505 1.09199 Alpha virt. eigenvalues -- 1.14463 1.25503 1.25842 19.16029 19.51576 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.289893 -0.043655 0.199093 0.199033 0.420036 -0.004508 2 Al -0.043655 11.289853 0.199024 0.199088 -0.004520 0.420066 3 Cl 0.199093 0.199024 16.884152 -0.050076 -0.018410 -0.018387 4 Cl 0.199033 0.199088 -0.050076 16.884162 -0.018371 -0.018413 5 Cl 0.420036 -0.004520 -0.018410 -0.018371 16.823489 0.000022 6 Cl -0.004508 0.420066 -0.018387 -0.018413 0.000022 16.823443 7 Br -0.002303 0.449284 -0.018082 -0.018085 -0.000003 -0.017288 8 Br 0.449339 -0.002289 -0.018090 -0.018108 -0.017288 -0.000003 7 8 1 Al -0.002303 0.449339 2 Al 0.449284 -0.002289 3 Cl -0.018082 -0.018090 4 Cl -0.018085 -0.018108 5 Cl -0.000003 -0.017288 6 Cl -0.017288 -0.000003 7 Br 6.755448 0.000004 8 Br 0.000004 6.755339 Mulliken charges: 1 1 Al 0.493072 2 Al 0.493149 3 Cl -0.159224 4 Cl -0.159229 5 Cl -0.184955 6 Cl -0.184931 7 Br -0.148976 8 Br -0.148905 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.493072 2 Al 0.493149 3 Cl -0.159224 4 Cl -0.159229 5 Cl -0.184955 6 Cl -0.184931 7 Br -0.148976 8 Br -0.148905 Electronic spatial extent (au): = 5602.7903 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1024 Y= -0.1349 Z= -0.0501 Tot= 0.1767 Quadrupole moment (field-independent basis, Debye-Ang): XX= -112.9646 YY= -115.5032 ZZ= -105.4429 XY= 1.3725 XZ= -5.0507 YZ= 0.3450 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.6611 YY= -4.1996 ZZ= 5.8607 XY= 1.3725 XZ= -5.0507 YZ= 0.3450 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 826.4604 YYY= 60.6614 ZZZ= -201.0061 XYY= 281.8000 XXY= 14.3079 XXZ= -46.5457 XZZ= 249.9132 YZZ= 18.2843 YYZ= -72.7995 XYZ= 1.3505 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6050.0254 YYYY= -2116.6492 ZZZZ= -1113.1614 XXXY= 249.8529 XXXZ= 51.0671 YYYX= 244.2251 YYYZ= 223.4383 ZZZX= 129.6520 ZZZY= 198.0304 XXYY= -1367.8806 XXZZ= -1121.2676 YYZZ= -531.8958 XXYZ= 75.9482 YYXZ= 56.1598 ZZXY= 79.5628 N-N= 8.258477235969D+02 E-N=-7.235121203923D+03 KE= 2.329923127558D+03 1\1\GINC-CX1-14-33-2\FOpt\RB3LYP\Gen\Al2Br2Cl4\SCAN-USER-1\25-Jan-2014 \0\\# opt b3lyp/gen nosymm geom=connectivity pseudo=read gfinput\\Isom er 1 6-31(G(d,p) OPT\\0,1\Al,-3.6308986585,0.7698186091,0.0591028867\A l,-1.3911788612,-1.3199730049,1.1320528644\Cl,-3.2167042218,-0.2783966 35,2.0618177684\Cl,-1.7972732377,-0.2610079493,-0.8666734481\Cl,-5.383 8452197,0.0063190484,-0.7941606693\Cl,-1.7636533989,-3.3712697404,0.93 87471403\Br,0.5312065967,-0.5441486738,2.0684015571\Br,-3.276382999,3. 0090923458,0.2436669004\\Version=ES64L-G09RevD.01\HF=-2352.4162628\RMS D=8.566e-09\RMSF=1.536e-05\Dipole=-0.0402993,-0.0530799,-0.0197186\Qua drupole=-1.2349623,-3.1223009,4.3572632,1.0204477,-3.7550877,0.2564937 \PG=C01 [X(Al2Br2Cl4)]\\@ 10 WHATSOEVER THY HAND FINDETH TO DO, DO IT WITH THY MIGHT. FOR THERE IS NO WORK, NOR DEVICE, NOR KNOWLEDGE, NOR WISDOM, IN THE GRAVE, WHITHER THOU GOEST. 11 I RETURNED AND SAW UNDER THE SUN, THAT THE RACE IS NOT TO THE SWIFT, NOR THE BATTLE TO THE STRONG, NEITHER YET BREAD TO THE WISE, NOR YET RICHES TO MEN OF UNDERSTANDING, NOR YET FAVOR TO MEN OF SKILL. BUT TIME AND CHANCE HAPPEN TO THEM ALL. 12 FOR MAN ALSO KNOWETH NOT HIS TIME. AS THE FISHES THAT ARE TAKEN IN AN EVIL NET, AND AS THE BIRDS THAT ARE CAUGHT IN THE SNARE. SO ARE THE SONS OF MEN SNARED IN AN EVIL TIME, WHEN IT FALLETH SUDDENLY UPON THEM. ECCLESIASTES 9 Job cpu time: 0 days 0 hours 3 minutes 7.4 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Jan 25 17:49:25 2014.