Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/83294/Gau-17613.inp" -scrdir="/home/scan-user-1/run/83294/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 17614. 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.5763373.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 at top opt -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 1.09118 0. 0.45372 Al -1.09118 0. 0.45372 Br -2.4708 0. -1.49796 Br 2.4708 0. -1.49796 Cl 0. 1.09125 0.45363 Cl 0. -1.09125 0.45363 Cl -2.38348 0. 2.28344 Cl 2.38348 0. 2.28344 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 2.3901 estimate D2E/DX2 ! ! R2 R(1,5) 1.5432 estimate D2E/DX2 ! ! R3 R(1,6) 1.5432 estimate D2E/DX2 ! ! R4 R(1,8) 2.2401 estimate D2E/DX2 ! ! R5 R(2,3) 2.3901 estimate D2E/DX2 ! ! R6 R(2,5) 1.5432 estimate D2E/DX2 ! ! R7 R(2,6) 1.5432 estimate D2E/DX2 ! ! R8 R(2,7) 2.2401 estimate D2E/DX2 ! ! A1 A(4,1,5) 114.0855 estimate D2E/DX2 ! ! A2 A(4,1,6) 114.0855 estimate D2E/DX2 ! ! A3 A(4,1,8) 109.511 estimate D2E/DX2 ! ! A4 A(5,1,6) 90.0038 estimate D2E/DX2 ! ! A5 A(5,1,8) 114.0773 estimate D2E/DX2 ! ! A6 A(6,1,8) 114.0773 estimate D2E/DX2 ! ! A7 A(3,2,5) 114.0855 estimate D2E/DX2 ! ! A8 A(3,2,6) 114.0855 estimate D2E/DX2 ! ! A9 A(3,2,7) 109.511 estimate D2E/DX2 ! ! A10 A(5,2,6) 90.0038 estimate D2E/DX2 ! ! A11 A(5,2,7) 114.0773 estimate D2E/DX2 ! ! A12 A(6,2,7) 114.0773 estimate D2E/DX2 ! ! A13 A(1,5,2) 89.9962 estimate D2E/DX2 ! ! A14 A(1,6,2) 89.9962 estimate D2E/DX2 ! ! D1 D(4,1,5,2) 116.5616 estimate D2E/DX2 ! ! D2 D(6,1,5,2) 0.0072 estimate D2E/DX2 ! ! D3 D(8,1,5,2) -116.5362 estimate D2E/DX2 ! ! D4 D(4,1,6,2) -116.5616 estimate D2E/DX2 ! ! D5 D(5,1,6,2) -0.0072 estimate D2E/DX2 ! ! D6 D(8,1,6,2) 116.5362 estimate D2E/DX2 ! ! D7 D(3,2,5,1) -116.5616 estimate D2E/DX2 ! ! D8 D(6,2,5,1) -0.0072 estimate D2E/DX2 ! ! D9 D(7,2,5,1) 116.5362 estimate D2E/DX2 ! ! D10 D(3,2,6,1) 116.5616 estimate D2E/DX2 ! ! D11 D(5,2,6,1) 0.0072 estimate D2E/DX2 ! ! D12 D(7,2,6,1) -116.5362 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 1.091178 0.000000 0.453723 2 13 0 -1.091178 0.000000 0.453723 3 35 0 -2.470797 0.000000 -1.497957 4 35 0 2.470797 0.000000 -1.497957 5 17 0 0.000000 1.091249 0.453625 6 17 0 0.000000 -1.091249 0.453625 7 17 0 -2.383477 0.000000 2.283439 8 17 0 2.383477 0.000000 2.283439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.182356 0.000000 3 Br 4.061616 2.390064 0.000000 4 Br 2.390064 4.061616 4.941595 0.000000 5 Cl 1.543209 1.543209 3.332317 3.332317 0.000000 6 Cl 1.543209 1.543209 3.332317 3.332317 2.182499 7 Cl 3.926969 2.240067 3.782404 6.153287 3.196875 8 Cl 2.240067 3.926969 6.153287 3.782404 3.196875 6 7 8 6 Cl 0.000000 7 Cl 3.196875 0.000000 8 Cl 3.196875 4.766954 0.000000 Symmetry turned off by external request. Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Rotational constants (GHZ): 0.6115325 0.3350393 0.2330800 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 1000.2016119066 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 706 LenP2D= 4496. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 1.04D-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=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) = -2351.17226985 A.U. after 14 cycles NFock= 14 Conv=0.73D-08 -V/T= 2.0057 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.62135-101.62133-101.52350-101.52350 -56.13809 Alpha occ. eigenvalues -- -56.13803 -9.61153 -9.61147 -9.45548 -9.45546 Alpha occ. eigenvalues -- -7.36495 -7.36495 -7.36451 -7.36439 -7.35854 Alpha occ. eigenvalues -- -7.35848 -7.21513 -7.21513 -7.21063 -7.21062 Alpha occ. eigenvalues -- -7.21049 -7.21049 -4.30067 -4.29962 -2.86094 Alpha occ. eigenvalues -- -2.85738 -2.85645 -2.85305 -2.83636 -2.83566 Alpha occ. eigenvalues -- -1.19050 -1.03446 -0.81779 -0.81454 -0.76739 Alpha occ. eigenvalues -- -0.76542 -0.68108 -0.67139 -0.64738 -0.61944 Alpha occ. eigenvalues -- -0.53105 -0.47297 -0.41863 -0.39477 -0.37400 Alpha occ. eigenvalues -- -0.35494 -0.34148 -0.33885 -0.33541 -0.33188 Alpha occ. eigenvalues -- -0.31234 -0.31082 -0.30729 -0.30420 Alpha virt. eigenvalues -- -0.06333 -0.00744 -0.00453 -0.00298 0.01686 Alpha virt. eigenvalues -- 0.02561 0.04037 0.04929 0.06415 0.07406 Alpha virt. eigenvalues -- 0.10007 0.13805 0.15509 0.15813 0.17089 Alpha virt. eigenvalues -- 0.20559 0.22678 0.24420 0.24496 0.26868 Alpha virt. eigenvalues -- 0.27354 0.27387 0.36585 0.37179 0.39639 Alpha virt. eigenvalues -- 0.40040 0.42504 0.43734 0.45134 0.47106 Alpha virt. eigenvalues -- 0.48532 0.53496 0.53591 0.53880 0.56988 Alpha virt. eigenvalues -- 0.57806 0.59431 0.60023 0.61610 0.65646 Alpha virt. eigenvalues -- 0.66422 0.66539 0.68237 0.69646 0.71631 Alpha virt. eigenvalues -- 0.77014 0.83595 0.84086 0.84211 0.86779 Alpha virt. eigenvalues -- 0.86814 0.87042 0.88978 0.89456 0.90491 Alpha virt. eigenvalues -- 0.95112 0.96975 1.03163 1.05278 1.09132 Alpha virt. eigenvalues -- 1.13133 1.16848 1.21784 1.29213 1.46243 Alpha virt. eigenvalues -- 1.55820 1.68958 1.69724 19.20718 19.56224 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 12.324084 -0.466425 -0.015087 0.444597 0.318921 0.318921 2 Al -0.466425 12.324084 0.444597 -0.015087 0.318921 0.318921 3 Br -0.015087 0.444597 6.854321 -0.000243 -0.026211 -0.026211 4 Br 0.444597 -0.015087 -0.000243 6.854321 -0.026211 -0.026211 5 Cl 0.318921 0.318921 -0.026211 -0.026211 15.881171 -0.189141 6 Cl 0.318921 0.318921 -0.026211 -0.026211 -0.189141 15.881171 7 Cl -0.020751 0.398138 -0.022547 -0.000055 -0.027099 -0.027099 8 Cl 0.398138 -0.020751 -0.000055 -0.022547 -0.027099 -0.027099 7 8 1 Al -0.020751 0.398138 2 Al 0.398138 -0.020751 3 Br -0.022547 -0.000055 4 Br -0.000055 -0.022547 5 Cl -0.027099 -0.027099 6 Cl -0.027099 -0.027099 7 Cl 16.965323 -0.000127 8 Cl -0.000127 16.965323 Mulliken charges: 1 1 Al -0.302399 2 Al -0.302399 3 Br -0.208566 4 Br -0.208566 5 Cl 0.776748 6 Cl 0.776748 7 Cl -0.265783 8 Cl -0.265783 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al -0.302399 2 Al -0.302399 3 Br -0.208566 4 Br -0.208566 5 Cl 0.776748 6 Cl 0.776748 7 Cl -0.265783 8 Cl -0.265783 Electronic spatial extent (au): = 2292.3810 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1163 Tot= 0.1163 Quadrupole moment (field-independent basis, Debye-Ang): XX= -127.2580 YY= -95.2891 ZZ= -117.6339 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.8643 YY= 18.1045 ZZ= -4.2402 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -117.7396 XYY= 0.0000 XXY= 0.0000 XXZ= -42.8032 XZZ= 0.0000 YZZ= 0.0000 YYZ= -28.9413 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2499.4996 YYYY= -275.0308 ZZZZ= -1466.0097 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -439.8431 XXZZ= -686.4421 YYZZ= -287.0662 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.000201611907D+03 E-N=-7.584784052131D+03 KE= 2.337833678471D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 706 LenP2D= 4496. 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 1.023119009 0.000000000 0.007748937 2 13 -1.023119009 0.000000000 0.007748937 3 35 0.009624388 0.000000000 0.012319674 4 35 -0.009624388 0.000000000 0.012319674 5 17 0.000000000 1.130235602 0.000934553 6 17 0.000000000 -1.130235602 0.000934553 7 17 0.016726448 0.000000000 -0.021003164 8 17 -0.016726448 0.000000000 -0.021003164 ------------------------------------------------------------------- Cartesian Forces: Max 1.130235602 RMS 0.440192311 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.752010914 RMS 0.258963475 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 --- 0.08881 0.08881 0.10119 0.15435 0.17085 Eigenvalues --- 0.17085 0.18385 0.18385 0.18386 0.18386 Eigenvalues --- 0.19049 0.19422 0.19938 0.25000 2.21013 Eigenvalues --- 2.34783 2.84111 2.84111 RFO step: Lambda=-6.65250034D-01 EMin= 8.88082685D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.662 Iteration 1 RMS(Cart)= 0.04063720 RMS(Int)= 0.00078074 Iteration 2 RMS(Cart)= 0.00111308 RMS(Int)= 0.00005126 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00005126 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.51657 -0.01562 0.00000 -0.01371 -0.01371 4.50286 R2 2.91624 0.75201 0.00000 0.14197 0.14197 3.05821 R3 2.91624 0.75201 0.00000 0.14197 0.14197 3.05821 R4 4.23311 -0.02681 0.00000 -0.02122 -0.02122 4.21189 R5 4.51657 -0.01562 0.00000 -0.01371 -0.01371 4.50286 R6 2.91624 0.75201 0.00000 0.14197 0.14197 3.05821 R7 2.91624 0.75201 0.00000 0.14197 0.14197 3.05821 R8 4.23311 -0.02681 0.00000 -0.02122 -0.02122 4.21189 A1 1.99117 -0.01360 0.00000 -0.00958 -0.00961 1.98156 A2 1.99117 -0.01360 0.00000 -0.00958 -0.00961 1.98156 A3 1.91133 0.00390 0.00000 0.00182 0.00167 1.91300 A4 1.57086 0.05838 0.00000 0.04263 0.04264 1.61351 A5 1.99103 -0.01496 0.00000 -0.01062 -0.01064 1.98039 A6 1.99103 -0.01496 0.00000 -0.01062 -0.01064 1.98039 A7 1.99117 -0.01360 0.00000 -0.00958 -0.00961 1.98156 A8 1.99117 -0.01360 0.00000 -0.00958 -0.00961 1.98156 A9 1.91133 0.00390 0.00000 0.00182 0.00167 1.91300 A10 1.57086 0.05838 0.00000 0.04263 0.04264 1.61351 A11 1.99103 -0.01496 0.00000 -0.01062 -0.01064 1.98039 A12 1.99103 -0.01496 0.00000 -0.01062 -0.01064 1.98039 A13 1.57073 -0.05838 0.00000 -0.04263 -0.04264 1.52809 A14 1.57073 -0.05838 0.00000 -0.04263 -0.04264 1.52809 D1 2.03438 0.01045 0.00000 0.00809 0.00803 2.04241 D2 0.00013 -0.00049 0.00000 -0.00036 -0.00037 -0.00025 D3 -2.03394 -0.00959 0.00000 -0.00741 -0.00733 -2.04128 D4 -2.03438 -0.01045 0.00000 -0.00809 -0.00803 -2.04241 D5 -0.00013 0.00049 0.00000 0.00036 0.00037 0.00025 D6 2.03394 0.00959 0.00000 0.00741 0.00733 2.04128 D7 -2.03438 -0.01045 0.00000 -0.00809 -0.00803 -2.04241 D8 -0.00013 0.00049 0.00000 0.00036 0.00037 0.00025 D9 2.03394 0.00959 0.00000 0.00741 0.00733 2.04128 D10 2.03438 0.01045 0.00000 0.00809 0.00803 2.04241 D11 0.00013 -0.00049 0.00000 -0.00036 -0.00037 -0.00025 D12 -2.03394 -0.00959 0.00000 -0.00741 -0.00733 -2.04128 Item Value Threshold Converged? Maximum Force 0.752011 0.000450 NO RMS Force 0.258963 0.000300 NO Maximum Displacement 0.146006 0.001800 NO RMS Displacement 0.040494 0.001200 NO Predicted change in Energy=-3.247113D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.119641 0.000000 0.454102 2 13 0 -1.119641 0.000000 0.454102 3 35 0 -2.494554 0.000000 -1.492021 4 35 0 2.494554 0.000000 -1.492021 5 17 0 0.000000 1.168512 0.454301 6 17 0 0.000000 -1.168512 0.454301 7 17 0 -2.402903 0.000000 2.276449 8 17 0 2.402903 0.000000 2.276449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.239282 0.000000 3 Br 4.104851 2.382809 0.000000 4 Br 2.382809 4.104851 4.989108 0.000000 5 Cl 1.618338 1.618338 3.372891 3.372891 0.000000 6 Cl 1.618338 1.618338 3.372891 3.372891 2.337025 7 Cl 3.966014 2.228836 3.769584 6.179519 3.234128 8 Cl 2.228836 3.966014 6.179519 3.769584 3.234128 6 7 8 6 Cl 0.000000 7 Cl 3.234128 0.000000 8 Cl 3.234128 4.805807 0.000000 Symmetry turned off by external request. Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Rotational constants (GHZ): 0.6061770 0.3262310 0.2305697 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 976.8705972556 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 706 LenP2D= 4480. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 1.14D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.002427 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) = -2351.54941621 A.U. after 13 cycles NFock= 13 Conv=0.46D-08 -V/T= 2.0067 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 706 LenP2D= 4480. 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 0.756711057 0.000000000 0.007101909 2 13 -0.756711057 0.000000000 0.007101909 3 35 0.009231452 0.000000000 0.011350297 4 35 -0.009231452 0.000000000 0.011350297 5 17 0.000000000 0.824255070 0.000965586 6 17 0.000000000 -0.824255070 0.000965586 7 17 0.015804572 0.000000000 -0.019417792 8 17 -0.015804572 0.000000000 -0.019417792 ------------------------------------------------------------------- Cartesian Forces: Max 0.824255070 RMS 0.323122822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.550677934 RMS 0.189287208 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= -3.77D-01 DEPred=-3.25D-01 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 3.01D-01 DXNew= 5.0454D-01 9.0238D-01 Trust test= 1.16D+00 RLast= 3.01D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.05893226 RMS(Int)= 0.02800987 Iteration 2 RMS(Cart)= 0.02590358 RMS(Int)= 0.00030666 Iteration 3 RMS(Cart)= 0.00007752 RMS(Int)= 0.00030280 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00030280 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.50286 -0.01460 -0.02742 0.00000 -0.02742 4.47544 R2 3.05821 0.55068 0.28394 0.00000 0.28394 3.34216 R3 3.05821 0.55068 0.28394 0.00000 0.28394 3.34216 R4 4.21189 -0.02498 -0.04245 0.00000 -0.04245 4.16945 R5 4.50286 -0.01460 -0.02742 0.00000 -0.02742 4.47544 R6 3.05821 0.55068 0.28394 0.00000 0.28394 3.34216 R7 3.05821 0.55068 0.28394 0.00000 0.28394 3.34216 R8 4.21189 -0.02498 -0.04245 0.00000 -0.04245 4.16945 A1 1.98156 -0.00668 -0.01922 0.00000 -0.01942 1.96214 A2 1.98156 -0.00668 -0.01922 0.00000 -0.01942 1.96214 A3 1.91300 0.00347 0.00334 0.00000 0.00246 1.91546 A4 1.61351 0.02731 0.08529 0.00000 0.08537 1.69888 A5 1.98039 -0.00785 -0.02128 0.00000 -0.02138 1.95901 A6 1.98039 -0.00785 -0.02128 0.00000 -0.02138 1.95901 A7 1.98156 -0.00668 -0.01922 0.00000 -0.01942 1.96214 A8 1.98156 -0.00668 -0.01922 0.00000 -0.01942 1.96214 A9 1.91300 0.00347 0.00334 0.00000 0.00246 1.91546 A10 1.61351 0.02731 0.08529 0.00000 0.08537 1.69888 A11 1.98039 -0.00785 -0.02128 0.00000 -0.02138 1.95901 A12 1.98039 -0.00785 -0.02128 0.00000 -0.02138 1.95901 A13 1.52809 -0.02731 -0.08529 0.00000 -0.08537 1.44272 A14 1.52809 -0.02731 -0.08529 0.00000 -0.08537 1.44272 D1 2.04241 0.00422 0.01605 0.00000 0.01568 2.05809 D2 -0.00025 -0.00042 -0.00075 0.00000 -0.00081 -0.00106 D3 -2.04128 -0.00339 -0.01467 0.00000 -0.01423 -2.05551 D4 -2.04241 -0.00422 -0.01605 0.00000 -0.01568 -2.05809 D5 0.00025 0.00042 0.00075 0.00000 0.00081 0.00106 D6 2.04128 0.00339 0.01467 0.00000 0.01423 2.05551 D7 -2.04241 -0.00422 -0.01605 0.00000 -0.01568 -2.05809 D8 0.00025 0.00042 0.00075 0.00000 0.00081 0.00106 D9 2.04128 0.00339 0.01467 0.00000 0.01423 2.05551 D10 2.04241 0.00422 0.01605 0.00000 0.01568 2.05809 D11 -0.00025 -0.00042 -0.00075 0.00000 -0.00081 -0.00106 D12 -2.04128 -0.00339 -0.01467 0.00000 -0.01423 -2.05551 Item Value Threshold Converged? Maximum Force 0.550678 0.000450 NO RMS Force 0.189287 0.000300 NO Maximum Displacement 0.301490 0.001800 NO RMS Displacement 0.080326 0.001200 NO Predicted change in Energy=-3.979783D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.167989 0.000000 0.454845 2 13 0 -1.167989 0.000000 0.454845 3 35 0 -2.534305 0.000000 -1.479587 4 35 0 2.534305 0.000000 -1.479587 5 17 0 0.000000 1.328054 0.455773 6 17 0 0.000000 -1.328054 0.455773 7 17 0 -2.434089 0.000000 2.261799 8 17 0 2.434089 0.000000 2.261799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.335978 0.000000 3 Br 4.177201 2.368301 0.000000 4 Br 2.368301 4.177201 5.068611 0.000000 5 Cl 1.768595 1.768595 3.454280 3.454280 0.000000 6 Cl 1.768595 1.768595 3.454280 3.454280 2.656108 7 Cl 4.029895 2.206375 3.742728 6.219559 3.309116 8 Cl 2.206375 4.029895 6.219559 3.742728 3.309116 6 7 8 6 Cl 0.000000 7 Cl 3.309116 0.000000 8 Cl 3.309116 4.868179 0.000000 Symmetry turned off by external request. Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Rotational constants (GHZ): 0.5936277 0.3109887 0.2266569 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 936.3463626066 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 706 LenP2D= 4416. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 1.32D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.005089 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) = -2352.01555123 A.U. after 13 cycles NFock= 13 Conv=0.93D-08 -V/T= 2.0080 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 706 LenP2D= 4416. 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 0.416778495 0.000000000 0.005782835 2 13 -0.416778495 0.000000000 0.005782835 3 35 0.008905162 0.000000000 0.009439181 4 35 -0.008905162 0.000000000 0.009439181 5 17 0.000000000 0.419205171 0.000900127 6 17 0.000000000 -0.419205171 0.000900127 7 17 0.014381823 0.000000000 -0.016122143 8 17 -0.014381823 0.000000000 -0.016122143 ------------------------------------------------------------------- Cartesian Forces: Max 0.419205171 RMS 0.170808543 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.287324674 RMS 0.098872095 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 1.68151. Iteration 1 RMS(Cart)= 0.08259801 RMS(Int)= 0.09283018 Iteration 2 RMS(Cart)= 0.06192215 RMS(Int)= 0.02417202 Iteration 3 RMS(Cart)= 0.02232365 RMS(Int)= 0.00088349 Iteration 4 RMS(Cart)= 0.00000605 RMS(Int)= 0.00088348 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00088348 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.47544 -0.01285 -0.04610 0.00000 -0.04610 4.42934 R2 3.34216 0.28732 0.47745 0.00000 0.47745 3.81961 R3 3.34216 0.28732 0.47745 0.00000 0.47745 3.81961 R4 4.16945 -0.02146 -0.07137 0.00000 -0.07137 4.09807 R5 4.47544 -0.01285 -0.04610 0.00000 -0.04610 4.42934 R6 3.34216 0.28732 0.47745 0.00000 0.47745 3.81961 R7 3.34216 0.28732 0.47745 0.00000 0.47745 3.81961 R8 4.16945 -0.02146 -0.07137 0.00000 -0.07137 4.09807 A1 1.96214 0.00234 -0.03265 0.00000 -0.03328 1.92885 A2 1.96214 0.00234 -0.03265 0.00000 -0.03328 1.92885 A3 1.91546 0.00415 0.00414 0.00000 0.00154 1.91700 A4 1.69888 -0.01317 0.14355 0.00000 0.14369 1.84257 A5 1.95901 0.00139 -0.03594 0.00000 -0.03625 1.92276 A6 1.95901 0.00139 -0.03594 0.00000 -0.03625 1.92276 A7 1.96214 0.00234 -0.03265 0.00000 -0.03328 1.92885 A8 1.96214 0.00234 -0.03265 0.00000 -0.03328 1.92885 A9 1.91546 0.00415 0.00414 0.00000 0.00154 1.91700 A10 1.69888 -0.01317 0.14355 0.00000 0.14369 1.84257 A11 1.95901 0.00139 -0.03594 0.00000 -0.03625 1.92276 A12 1.95901 0.00139 -0.03594 0.00000 -0.03625 1.92276 A13 1.44272 0.01317 -0.14355 0.00000 -0.14370 1.29902 A14 1.44272 0.01317 -0.14355 0.00000 -0.14370 1.29902 D1 2.05809 -0.00385 0.02636 0.00000 0.02530 2.08339 D2 -0.00106 -0.00033 -0.00136 0.00000 -0.00156 -0.00262 D3 -2.05551 0.00457 -0.02393 0.00000 -0.02267 -2.07817 D4 -2.05809 0.00385 -0.02636 0.00000 -0.02530 -2.08339 D5 0.00106 0.00033 0.00136 0.00000 0.00156 0.00262 D6 2.05551 -0.00457 0.02393 0.00000 0.02267 2.07817 D7 -2.05809 0.00385 -0.02636 0.00000 -0.02530 -2.08339 D8 0.00106 0.00033 0.00136 0.00000 0.00156 0.00262 D9 2.05551 -0.00457 0.02393 0.00000 0.02267 2.07817 D10 2.05809 -0.00385 0.02636 0.00000 0.02530 2.08339 D11 -0.00106 -0.00033 -0.00136 0.00000 -0.00156 -0.00262 D12 -2.05551 0.00457 -0.02393 0.00000 -0.02267 -2.07817 Item Value Threshold Converged? Maximum Force 0.287325 0.000450 NO RMS Force 0.098872 0.000300 NO Maximum Displacement 0.532204 0.001800 NO RMS Displacement 0.134479 0.001200 NO Predicted change in Energy=-9.771591D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.222445 0.000000 0.456044 2 13 0 -1.222445 0.000000 0.456044 3 35 0 -2.576661 0.000000 -1.457066 4 35 0 2.576661 0.000000 -1.457066 5 17 0 0.000000 1.609685 0.458593 6 17 0 0.000000 -1.609685 0.458593 7 17 0 -2.462302 0.000000 2.235260 8 17 0 2.462302 0.000000 2.235260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.444890 0.000000 3 Br 4.253610 2.343905 0.000000 4 Br 2.343905 4.253610 5.153323 0.000000 5 Cl 2.021253 2.021253 3.591659 3.591659 0.000000 6 Cl 2.021253 2.021253 3.591659 3.591659 3.219369 7 Cl 4.091818 2.168607 3.694097 6.246953 3.436650 8 Cl 2.168607 4.091818 6.246953 3.694097 3.436650 6 7 8 6 Cl 0.000000 7 Cl 3.436650 0.000000 8 Cl 3.436650 4.924604 0.000000 Symmetry turned off by external request. Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Rotational constants (GHZ): 0.5672953 0.2914881 0.2233998 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 882.7422436386 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 704 LenP2D= 4379. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 1.57D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.009232 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) = -2352.31750674 A.U. after 13 cycles NFock= 13 Conv=0.57D-08 -V/T= 2.0092 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 704 LenP2D= 4379. 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 0.165485257 0.000000000 0.003181411 2 13 -0.165485257 0.000000000 0.003181411 3 35 0.009098847 0.000000000 0.006082855 4 35 -0.009098847 0.000000000 0.006082855 5 17 0.000000000 0.095924275 0.000653154 6 17 0.000000000 -0.095924275 0.000653154 7 17 0.012558587 0.000000000 -0.009917420 8 17 -0.012558587 0.000000000 -0.009917420 ------------------------------------------------------------------- Cartesian Forces: Max 0.165485257 RMS 0.055507693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.081689709 RMS 0.033246716 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 2.019 exceeds DXMaxT= 0.505 scaled by 0.500 Quartic linear search produced a step of 0.99981. Iteration 1 RMS(Cart)= 0.09435569 RMS(Int)= 0.09282663 Iteration 2 RMS(Cart)= 0.05906370 RMS(Int)= 0.02417861 Iteration 3 RMS(Cart)= 0.02143275 RMS(Int)= 0.00107112 Iteration 4 RMS(Cart)= 0.00000536 RMS(Int)= 0.00107112 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00107112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.42934 -0.01022 -0.04609 0.00000 -0.04609 4.38325 R2 3.81961 0.08169 0.47736 0.00000 0.47736 4.29698 R3 3.81961 0.08169 0.47736 0.00000 0.47736 4.29698 R4 4.09807 -0.01532 -0.07136 0.00000 -0.07136 4.02672 R5 4.42934 -0.01022 -0.04609 0.00000 -0.04609 4.38325 R6 3.81961 0.08169 0.47736 0.00000 0.47736 4.29698 R7 3.81961 0.08169 0.47736 0.00000 0.47736 4.29698 R8 4.09807 -0.01532 -0.07136 0.00000 -0.07136 4.02672 A1 1.92885 0.00956 -0.03328 0.00000 -0.03416 1.89469 A2 1.92885 0.00956 -0.03328 0.00000 -0.03416 1.89469 A3 1.91700 0.00788 0.00154 0.00000 -0.00161 1.91539 A4 1.84257 -0.04596 0.14367 0.00000 0.14373 1.98630 A5 1.92276 0.00872 -0.03624 0.00000 -0.03665 1.88612 A6 1.92276 0.00872 -0.03624 0.00000 -0.03665 1.88612 A7 1.92885 0.00956 -0.03328 0.00000 -0.03416 1.89469 A8 1.92885 0.00956 -0.03328 0.00000 -0.03416 1.89469 A9 1.91700 0.00788 0.00154 0.00000 -0.00161 1.91539 A10 1.84257 -0.04596 0.14367 0.00000 0.14373 1.98630 A11 1.92276 0.00872 -0.03624 0.00000 -0.03665 1.88612 A12 1.92276 0.00872 -0.03624 0.00000 -0.03665 1.88612 A13 1.29902 0.04596 -0.14367 0.00000 -0.14373 1.15529 A14 1.29902 0.04596 -0.14367 0.00000 -0.14373 1.15529 D1 2.08339 -0.01075 0.02530 0.00000 0.02405 2.10744 D2 -0.00262 -0.00023 -0.00156 0.00000 -0.00181 -0.00442 D3 -2.07817 0.01125 -0.02266 0.00000 -0.02117 -2.09935 D4 -2.08339 0.01075 -0.02530 0.00000 -0.02405 -2.10744 D5 0.00262 0.00023 0.00156 0.00000 0.00181 0.00442 D6 2.07817 -0.01125 0.02266 0.00000 0.02117 2.09935 D7 -2.08339 0.01075 -0.02530 0.00000 -0.02405 -2.10744 D8 0.00262 0.00023 0.00156 0.00000 0.00181 0.00442 D9 2.07817 -0.01125 0.02266 0.00000 0.02117 2.09935 D10 2.08339 -0.01075 0.02530 0.00000 0.02405 2.10744 D11 -0.00262 -0.00023 -0.00156 0.00000 -0.00181 -0.00442 D12 -2.07817 0.01125 -0.02266 0.00000 -0.02117 -2.09935 Item Value Threshold Converged? Maximum Force 0.081690 0.000450 NO RMS Force 0.033247 0.000300 NO Maximum Displacement 0.557926 0.001800 NO RMS Displacement 0.136796 0.001200 NO Predicted change in Energy=-7.982863D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.241647 0.000000 0.457171 2 13 0 -1.241647 0.000000 0.457171 3 35 0 -2.586554 0.000000 -1.432636 4 35 0 2.586554 0.000000 -1.432636 5 17 0 0.000000 1.904926 0.461773 6 17 0 0.000000 -1.904926 0.461773 7 17 0 -2.458310 0.000000 2.206523 8 17 0 2.458310 0.000000 2.206523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.483293 0.000000 3 Br 4.269249 2.319514 0.000000 4 Br 2.319514 4.269249 5.173107 0.000000 5 Cl 2.273863 2.273863 3.729315 3.729315 0.000000 6 Cl 2.273863 2.273863 3.729315 3.729315 3.809853 7 Cl 4.092665 2.130846 3.641418 6.220460 3.565976 8 Cl 2.130846 4.092665 6.220460 3.641418 3.565976 6 7 8 6 Cl 0.000000 7 Cl 3.565976 0.000000 8 Cl 3.565976 4.916619 0.000000 Symmetry turned off by external request. Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Rotational constants (GHZ): 0.5354658 0.2783534 0.2244292 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 842.9177407846 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 704 LenP2D= 4303. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 1.74D-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 0.010030 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) = -2352.35774212 A.U. after 13 cycles NFock= 13 Conv=0.48D-08 -V/T= 2.0096 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 704 LenP2D= 4303. 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 0.085954446 0.000000000 -0.000146472 2 13 -0.085954446 0.000000000 -0.000146472 3 35 0.009335772 0.000000000 0.002172758 4 35 -0.009335772 0.000000000 0.002172758 5 17 0.000000000 -0.020676997 0.000448641 6 17 0.000000000 0.020676997 0.000448641 7 17 0.010445815 0.000000000 -0.002474927 8 17 -0.010445815 0.000000000 -0.002474927 ------------------------------------------------------------------- Cartesian Forces: Max 0.085954446 RMS 0.025857052 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.061146414 RMS 0.023542522 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. Eigenvalues --- 0.08881 0.08887 0.10119 0.13153 0.14426 Eigenvalues --- 0.16586 0.17085 0.17278 0.18527 0.18828 Eigenvalues --- 0.21406 0.21406 0.21460 0.21460 0.27572 Eigenvalues --- 2.17969 2.72712 2.84111 RFO step: Lambda=-6.10800099D-02 EMin= 8.88082685D-02 Quartic linear search produced a step of -0.23315. Iteration 1 RMS(Cart)= 0.12873767 RMS(Int)= 0.01016830 Iteration 2 RMS(Cart)= 0.01270651 RMS(Int)= 0.00177323 Iteration 3 RMS(Cart)= 0.00009601 RMS(Int)= 0.00177205 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00177205 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.38325 -0.00718 0.01075 -0.05108 -0.04034 4.34291 R2 4.29698 0.00941 -0.11130 0.05109 -0.06021 4.23677 R3 4.29698 0.00941 -0.11130 0.05109 -0.06021 4.23677 R4 4.02672 -0.00800 0.01664 -0.04258 -0.02594 4.00078 R5 4.38325 -0.00718 0.01075 -0.05108 -0.04034 4.34291 R6 4.29698 0.00941 -0.11130 0.05109 -0.06021 4.23677 R7 4.29698 0.00941 -0.11130 0.05109 -0.06021 4.23677 R8 4.02672 -0.00800 0.01664 -0.04258 -0.02594 4.00078 A1 1.89469 0.01294 0.00797 0.03424 0.03929 1.93398 A2 1.89469 0.01294 0.00797 0.03424 0.03929 1.93398 A3 1.91539 0.01282 0.00038 0.06304 0.05973 1.97512 A4 1.98630 -0.06115 -0.03351 -0.18710 -0.22192 1.76438 A5 1.88612 0.01208 0.00854 0.03109 0.03654 1.92266 A6 1.88612 0.01208 0.00854 0.03109 0.03654 1.92266 A7 1.89469 0.01294 0.00797 0.03424 0.03929 1.93398 A8 1.89469 0.01294 0.00797 0.03424 0.03929 1.93398 A9 1.91539 0.01282 0.00038 0.06304 0.05973 1.97512 A10 1.98630 -0.06115 -0.03351 -0.18710 -0.22192 1.76438 A11 1.88612 0.01208 0.00854 0.03109 0.03654 1.92266 A12 1.88612 0.01208 0.00854 0.03109 0.03654 1.92266 A13 1.15529 0.06115 0.03351 0.18709 0.22192 1.37720 A14 1.15529 0.06115 0.03351 0.18709 0.22192 1.37720 D1 2.10744 -0.01454 -0.00561 -0.05526 -0.06109 2.04635 D2 -0.00442 -0.00015 0.00042 -0.00057 -0.00002 -0.00445 D3 -2.09935 0.01480 0.00494 0.05667 0.06170 -2.03765 D4 -2.10744 0.01454 0.00561 0.05526 0.06109 -2.04635 D5 0.00442 0.00015 -0.00042 0.00057 0.00002 0.00445 D6 2.09935 -0.01480 -0.00494 -0.05667 -0.06170 2.03765 D7 -2.10744 0.01454 0.00561 0.05526 0.06109 -2.04635 D8 0.00442 0.00015 -0.00042 0.00057 0.00002 0.00445 D9 2.09935 -0.01480 -0.00494 -0.05667 -0.06170 2.03765 D10 2.10744 -0.01454 -0.00561 -0.05526 -0.06109 2.04635 D11 -0.00442 -0.00015 0.00042 -0.00057 -0.00002 -0.00445 D12 -2.09935 0.01480 0.00494 0.05667 0.06170 -2.03765 Item Value Threshold Converged? Maximum Force 0.061146 0.000450 NO RMS Force 0.023543 0.000300 NO Maximum Displacement 0.345919 0.001800 NO RMS Displacement 0.139675 0.001200 NO Predicted change in Energy=-3.740157D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.424699 0.000000 0.455772 2 13 0 -1.424699 0.000000 0.455772 3 35 0 -2.702933 0.000000 -1.454122 4 35 0 2.702933 0.000000 -1.454122 5 17 0 0.000000 1.731123 0.460663 6 17 0 0.000000 -1.731123 0.460663 7 17 0 -2.579028 0.000000 2.230518 8 17 0 2.579028 0.000000 2.230518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.849398 0.000000 3 Br 4.548081 2.298168 0.000000 4 Br 2.298168 4.548081 5.405865 0.000000 5 Cl 2.242003 2.242003 3.737517 3.737517 0.000000 6 Cl 2.242003 2.242003 3.737517 3.737517 3.462246 7 Cl 4.379447 2.117120 3.686723 6.440161 3.574991 8 Cl 2.117120 4.379447 6.440161 3.686723 3.574991 6 7 8 6 Cl 0.000000 7 Cl 3.574991 0.000000 8 Cl 3.574991 5.158055 0.000000 Symmetry turned off by external request. Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Rotational constants (GHZ): 0.5513974 0.2608497 0.2075650 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 837.8477554143 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4268. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 3.18D-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 -0.008784 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) = -2352.40160916 A.U. after 11 cycles NFock= 11 Conv=0.81D-08 -V/T= 2.0096 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4268. 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 0.043229824 0.000000000 0.000915105 2 13 -0.043229824 0.000000000 0.000915105 3 35 0.005344965 0.000000000 0.000685207 4 35 -0.005344965 0.000000000 0.000685207 5 17 0.000000000 -0.003088817 0.000118366 6 17 0.000000000 0.003088817 0.000118366 7 17 0.006554957 0.000000000 -0.001718678 8 17 -0.006554957 0.000000000 -0.001718678 ------------------------------------------------------------------- Cartesian Forces: Max 0.043229824 RMS 0.012761170 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023787003 RMS 0.009868280 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 DE= -4.39D-02 DEPred=-3.74D-02 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 5.15D-01 DXNew= 8.4853D-01 1.5440D+00 Trust test= 1.17D+00 RLast= 5.15D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08881 0.08909 0.10119 0.12610 0.14476 Eigenvalues --- 0.16385 0.17085 0.17785 0.18363 0.19495 Eigenvalues --- 0.19766 0.19766 0.19827 0.19827 0.25441 Eigenvalues --- 2.37794 2.65929 2.84111 RFO step: Lambda=-2.69289195D-03 EMin= 8.88082685D-02 Quartic linear search produced a step of 1.03912. Iteration 1 RMS(Cart)= 0.11344573 RMS(Int)= 0.01265812 Iteration 2 RMS(Cart)= 0.01637497 RMS(Int)= 0.00470888 Iteration 3 RMS(Cart)= 0.00013608 RMS(Int)= 0.00470747 Iteration 4 RMS(Cart)= 0.00000032 RMS(Int)= 0.00470747 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34291 -0.00354 -0.04192 -0.02663 -0.06855 4.27436 R2 4.23677 0.00876 -0.06256 0.03145 -0.03111 4.20567 R3 4.23677 0.00876 -0.06256 0.03145 -0.03111 4.20567 R4 4.00078 -0.00501 -0.02695 -0.02286 -0.04981 3.95097 R5 4.34291 -0.00354 -0.04192 -0.02663 -0.06855 4.27436 R6 4.23677 0.00876 -0.06256 0.03145 -0.03111 4.20567 R7 4.23677 0.00876 -0.06256 0.03145 -0.03111 4.20567 R8 4.00078 -0.00501 -0.02695 -0.02286 -0.04981 3.95097 A1 1.93398 0.00329 0.04083 -0.01484 0.01791 1.95189 A2 1.93398 0.00329 0.04083 -0.01484 0.01791 1.95189 A3 1.97512 0.00815 0.06207 0.04809 0.10147 2.07659 A4 1.76438 -0.02379 -0.23060 0.00561 -0.22858 1.53580 A5 1.92266 0.00289 0.03797 -0.01493 0.01475 1.93741 A6 1.92266 0.00289 0.03797 -0.01493 0.01475 1.93741 A7 1.93398 0.00329 0.04083 -0.01484 0.01791 1.95189 A8 1.93398 0.00329 0.04083 -0.01484 0.01791 1.95189 A9 1.97512 0.00815 0.06207 0.04809 0.10147 2.07659 A10 1.76438 -0.02379 -0.23060 0.00561 -0.22858 1.53580 A11 1.92266 0.00289 0.03797 -0.01493 0.01475 1.93741 A12 1.92266 0.00289 0.03797 -0.01493 0.01475 1.93741 A13 1.37720 0.02379 0.23060 -0.00560 0.22859 1.60579 A14 1.37720 0.02379 0.23060 -0.00560 0.22859 1.60579 D1 2.04635 -0.00746 -0.06348 -0.01939 -0.08162 1.96473 D2 -0.00445 0.00000 -0.00002 0.00090 0.00111 -0.00333 D3 -2.03765 0.00763 0.06411 0.02106 0.08369 -1.95396 D4 -2.04635 0.00746 0.06348 0.01939 0.08162 -1.96473 D5 0.00445 0.00000 0.00002 -0.00090 -0.00111 0.00333 D6 2.03765 -0.00763 -0.06411 -0.02106 -0.08369 1.95396 D7 -2.04635 0.00746 0.06348 0.01939 0.08162 -1.96473 D8 0.00445 0.00000 0.00002 -0.00090 -0.00111 0.00333 D9 2.03765 -0.00763 -0.06411 -0.02106 -0.08369 1.95396 D10 2.04635 -0.00746 -0.06348 -0.01939 -0.08162 1.96473 D11 -0.00445 0.00000 -0.00002 0.00090 0.00111 -0.00333 D12 -2.03765 0.00763 0.06411 0.02106 0.08369 -1.95396 Item Value Threshold Converged? Maximum Force 0.023787 0.000450 NO RMS Force 0.009868 0.000300 NO Maximum Displacement 0.349990 0.001800 NO RMS Displacement 0.126406 0.001200 NO Predicted change in Energy=-5.677554D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.600990 0.000000 0.454410 2 13 0 -1.600990 0.000000 0.454410 3 35 0 -2.765967 0.000000 -1.484401 4 35 0 2.765967 0.000000 -1.484401 5 17 0 0.000000 1.545916 0.458116 6 17 0 0.000000 -1.545916 0.458116 7 17 0 -2.646987 0.000000 2.264705 8 17 0 2.646987 0.000000 2.264705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.201979 0.000000 3 Br 4.778002 2.261893 0.000000 4 Br 2.261893 4.778002 5.531935 0.000000 5 Cl 2.225542 2.225542 3.716693 3.716693 0.000000 6 Cl 2.225542 2.225542 3.716693 3.716693 3.091832 7 Cl 4.617627 2.090761 3.750994 6.584518 3.558112 8 Cl 2.090761 4.617627 6.584518 3.750994 3.558112 6 7 8 6 Cl 0.000000 7 Cl 3.558112 0.000000 8 Cl 3.558112 5.293975 0.000000 Symmetry turned off by external request. Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Rotational constants (GHZ): 0.5625415 0.2523085 0.1968659 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 838.8227061553 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= 702 LenP2D= 4257. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.19D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 -0.012435 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) = -2352.41173270 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0095 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4257. 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 0.013613418 0.000000000 0.001922621 2 13 -0.013613418 0.000000000 0.001922621 3 35 -0.001530868 0.000000000 -0.004143391 4 35 0.001530868 0.000000000 -0.004143391 5 17 0.000000000 0.025198398 -0.000076880 6 17 0.000000000 -0.025198398 -0.000076880 7 17 -0.000348146 0.000000000 0.002297650 8 17 0.000348146 0.000000000 0.002297650 ------------------------------------------------------------------- Cartesian Forces: Max 0.025198398 RMS 0.008410799 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014324048 RMS 0.005666606 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= -1.01D-02 DEPred=-5.68D-03 R= 1.78D+00 TightC=F SS= 1.41D+00 RLast= 5.52D-01 DXNew= 1.4270D+00 1.6559D+00 Trust test= 1.78D+00 RLast= 5.52D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08881 0.08986 0.10117 0.11551 0.15472 Eigenvalues --- 0.16193 0.17085 0.17849 0.17849 0.17902 Eigenvalues --- 0.17902 0.17986 0.20154 0.20413 0.24540 Eigenvalues --- 2.53252 2.56087 2.84111 RFO step: Lambda=-4.50985776D-03 EMin= 8.88082685D-02 Quartic linear search produced a step of -0.23142. Iteration 1 RMS(Cart)= 0.03192248 RMS(Int)= 0.00081695 Iteration 2 RMS(Cart)= 0.00089697 RMS(Int)= 0.00066416 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00066416 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.27436 0.00434 0.01586 0.01777 0.03363 4.30799 R2 4.20567 0.01432 0.00720 0.07786 0.08506 4.29073 R3 4.20567 0.01432 0.00720 0.07786 0.08506 4.29073 R4 3.95097 0.00216 0.01153 -0.00655 0.00498 3.95594 R5 4.27436 0.00434 0.01586 0.01777 0.03363 4.30799 R6 4.20567 0.01432 0.00720 0.07786 0.08506 4.29073 R7 4.20567 0.01432 0.00720 0.07786 0.08506 4.29073 R8 3.95097 0.00216 0.01153 -0.00655 0.00498 3.95594 A1 1.95189 -0.00197 -0.00414 -0.00715 -0.01015 1.94174 A2 1.95189 -0.00197 -0.00414 -0.00715 -0.01015 1.94174 A3 2.07659 0.00177 -0.02348 0.02684 0.00412 2.08071 A4 1.53580 0.00684 0.05290 -0.00816 0.04534 1.58114 A5 1.93741 -0.00180 -0.00341 -0.00762 -0.00987 1.92754 A6 1.93741 -0.00180 -0.00341 -0.00762 -0.00987 1.92754 A7 1.95189 -0.00197 -0.00414 -0.00715 -0.01015 1.94174 A8 1.95189 -0.00197 -0.00414 -0.00715 -0.01015 1.94174 A9 2.07659 0.00177 -0.02348 0.02684 0.00412 2.08071 A10 1.53580 0.00684 0.05290 -0.00816 0.04534 1.58114 A11 1.93741 -0.00180 -0.00341 -0.00762 -0.00987 1.92754 A12 1.93741 -0.00180 -0.00341 -0.00762 -0.00987 1.92754 A13 1.60579 -0.00684 -0.05290 0.00816 -0.04534 1.56045 A14 1.60579 -0.00684 -0.05290 0.00816 -0.04534 1.56045 D1 1.96473 0.00054 0.01889 -0.01184 0.00660 1.97133 D2 -0.00333 0.00006 -0.00026 0.00028 -0.00001 -0.00334 D3 -1.95396 -0.00052 -0.01937 0.01263 -0.00626 -1.96022 D4 -1.96473 -0.00054 -0.01889 0.01184 -0.00660 -1.97133 D5 0.00333 -0.00006 0.00026 -0.00028 0.00001 0.00334 D6 1.95396 0.00052 0.01937 -0.01263 0.00626 1.96022 D7 -1.96473 -0.00054 -0.01889 0.01184 -0.00660 -1.97133 D8 0.00333 -0.00006 0.00026 -0.00028 0.00001 0.00334 D9 1.95396 0.00052 0.01937 -0.01263 0.00626 1.96022 D10 1.96473 0.00054 0.01889 -0.01184 0.00660 1.97133 D11 -0.00333 0.00006 -0.00026 0.00028 -0.00001 -0.00334 D12 -1.95396 -0.00052 -0.01937 0.01263 -0.00626 -1.96022 Item Value Threshold Converged? Maximum Force 0.014324 0.000450 NO RMS Force 0.005667 0.000300 NO Maximum Displacement 0.128289 0.001800 NO RMS Displacement 0.032253 0.001200 NO Predicted change in Energy=-3.407816D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.597198 0.000000 0.457698 2 13 0 -1.597198 0.000000 0.457698 3 35 0 -2.767306 0.000000 -1.498788 4 35 0 2.767306 0.000000 -1.498788 5 17 0 0.000000 1.613804 0.461494 6 17 0 0.000000 -1.613804 0.461494 7 17 0 -2.640782 0.000000 2.272426 8 17 0 2.640782 0.000000 2.272426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.194396 0.000000 3 Br 4.782962 2.279691 0.000000 4 Br 2.279691 4.782962 5.534612 0.000000 5 Cl 2.270555 2.270555 3.755669 3.755669 0.000000 6 Cl 2.270555 2.270555 3.755669 3.755669 3.227608 7 Cl 4.610174 2.093395 3.773335 6.593138 3.585745 8 Cl 2.093395 4.610174 6.593138 3.773335 3.585745 6 7 8 6 Cl 0.000000 7 Cl 3.585745 0.000000 8 Cl 3.585745 5.281563 0.000000 Symmetry turned off by external request. Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Rotational constants (GHZ): 0.5476342 0.2506539 0.1962792 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 830.0427029980 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= 702 LenP2D= 4240. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.16D-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 -0.006271 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) = -2352.41564129 A.U. after 11 cycles NFock= 11 Conv=0.32D-08 -V/T= 2.0096 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4240. 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 0.008235440 0.000000000 -0.001056709 2 13 -0.008235440 0.000000000 -0.001056709 3 35 0.001275192 0.000000000 0.000148918 4 35 -0.001275192 0.000000000 0.000148918 5 17 0.000000000 0.005842447 -0.000198170 6 17 0.000000000 -0.005842447 -0.000198170 7 17 0.000521766 0.000000000 0.001105961 8 17 -0.000521766 0.000000000 0.001105961 ------------------------------------------------------------------- Cartesian Forces: Max 0.008235440 RMS 0.002975683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004340645 RMS 0.001674001 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 6 7 8 DE= -3.91D-03 DEPred=-3.41D-03 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 2.02D-01 DXNew= 2.4000D+00 6.0481D-01 Trust test= 1.15D+00 RLast= 2.02D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08703 0.08881 0.09763 0.10127 0.13985 Eigenvalues --- 0.15905 0.17085 0.17238 0.18204 0.18204 Eigenvalues --- 0.18258 0.18258 0.19888 0.20267 0.24493 Eigenvalues --- 2.51938 2.59191 2.84111 RFO step: Lambda=-6.63893750D-04 EMin= 8.70252929D-02 Quartic linear search produced a step of 0.30018. Iteration 1 RMS(Cart)= 0.01390543 RMS(Int)= 0.00010304 Iteration 2 RMS(Cart)= 0.00010447 RMS(Int)= 0.00002278 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002278 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.30799 -0.00078 0.01010 -0.02337 -0.01327 4.29472 R2 4.29073 0.00434 0.02553 0.02269 0.04822 4.33895 R3 4.29073 0.00434 0.02553 0.02269 0.04822 4.33895 R4 3.95594 0.00070 0.00149 -0.00061 0.00088 3.95682 R5 4.30799 -0.00078 0.01010 -0.02337 -0.01327 4.29472 R6 4.29073 0.00434 0.02553 0.02269 0.04822 4.33895 R7 4.29073 0.00434 0.02553 0.02269 0.04822 4.33895 R8 3.95594 0.00070 0.00149 -0.00061 0.00088 3.95682 A1 1.94174 -0.00069 -0.00305 -0.00407 -0.00717 1.93457 A2 1.94174 -0.00069 -0.00305 -0.00407 -0.00717 1.93457 A3 2.08071 0.00200 0.00124 0.02176 0.02297 2.10368 A4 1.58114 -0.00041 0.01361 -0.01909 -0.00550 1.57564 A5 1.92754 -0.00045 -0.00296 -0.00271 -0.00570 1.92183 A6 1.92754 -0.00045 -0.00296 -0.00271 -0.00570 1.92183 A7 1.94174 -0.00069 -0.00305 -0.00407 -0.00717 1.93457 A8 1.94174 -0.00069 -0.00305 -0.00407 -0.00717 1.93457 A9 2.08071 0.00200 0.00124 0.02176 0.02297 2.10368 A10 1.58114 -0.00041 0.01361 -0.01909 -0.00550 1.57564 A11 1.92754 -0.00045 -0.00296 -0.00271 -0.00570 1.92183 A12 1.92754 -0.00045 -0.00296 -0.00271 -0.00570 1.92183 A13 1.56045 0.00041 -0.01361 0.01909 0.00550 1.56595 A14 1.56045 0.00041 -0.01361 0.01909 0.00550 1.56595 D1 1.97133 -0.00091 0.00198 -0.01217 -0.01018 1.96116 D2 -0.00334 0.00014 0.00000 0.00114 0.00113 -0.00221 D3 -1.96022 0.00086 -0.00188 0.01226 0.01037 -1.94985 D4 -1.97133 0.00091 -0.00198 0.01217 0.01018 -1.96116 D5 0.00334 -0.00014 0.00000 -0.00114 -0.00113 0.00221 D6 1.96022 -0.00086 0.00188 -0.01226 -0.01037 1.94985 D7 -1.97133 0.00091 -0.00198 0.01217 0.01018 -1.96116 D8 0.00334 -0.00014 0.00000 -0.00114 -0.00113 0.00221 D9 1.96022 -0.00086 0.00188 -0.01226 -0.01037 1.94985 D10 1.97133 -0.00091 0.00198 -0.01217 -0.01018 1.96116 D11 -0.00334 0.00014 0.00000 0.00114 0.00113 -0.00221 D12 -1.96022 0.00086 -0.00188 0.01226 0.01037 -1.94985 Item Value Threshold Converged? Maximum Force 0.004341 0.000450 NO RMS Force 0.001674 0.000300 NO Maximum Displacement 0.042390 0.001800 NO RMS Displacement 0.013868 0.001200 NO Predicted change in Energy=-4.977398D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.619630 0.000000 0.456963 2 13 0 -1.619630 0.000000 0.456963 3 35 0 -2.762899 0.000000 -1.507204 4 35 0 2.762899 0.000000 -1.507204 5 17 0 0.000000 1.627498 0.459506 6 17 0 0.000000 -1.627498 0.459506 7 17 0 -2.643240 0.000000 2.283565 8 17 0 2.643240 0.000000 2.283565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.239260 0.000000 3 Br 4.802552 2.272668 0.000000 4 Br 2.272668 4.802552 5.525797 0.000000 5 Cl 2.296074 2.296074 3.761689 3.761689 0.000000 6 Cl 2.296074 2.296074 3.761689 3.761689 3.254996 7 Cl 4.637730 2.093861 3.792658 6.602747 3.600370 8 Cl 2.093861 4.637730 6.602747 3.792658 3.600370 6 7 8 6 Cl 0.000000 7 Cl 3.600370 0.000000 8 Cl 3.600370 5.286481 0.000000 Symmetry turned off by external request. Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Rotational constants (GHZ): 0.5415339 0.2501502 0.1956526 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 825.6709117634 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= 702 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.46D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 -0.003424 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) = -2352.41622581 A.U. after 10 cycles NFock= 10 Conv=0.35D-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 0.000959129 0.000000000 0.000489058 2 13 -0.000959129 0.000000000 0.000489058 3 35 0.000114714 0.000000000 -0.000770304 4 35 -0.000114714 0.000000000 -0.000770304 5 17 0.000000000 0.000057757 -0.000076752 6 17 0.000000000 -0.000057757 -0.000076752 7 17 0.000391737 0.000000000 0.000357999 8 17 -0.000391737 0.000000000 0.000357999 ------------------------------------------------------------------- Cartesian Forces: Max 0.000959129 RMS 0.000413973 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000989810 RMS 0.000395443 Search for a local minimum. Step number 9 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 7 8 9 DE= -5.85D-04 DEPred=-4.98D-04 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 1.10D-01 DXNew= 2.4000D+00 3.2887D-01 Trust test= 1.17D+00 RLast= 1.10D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.07226 0.08881 0.09599 0.10124 0.13415 Eigenvalues --- 0.16009 0.17085 0.17203 0.18136 0.18136 Eigenvalues --- 0.18183 0.18183 0.19988 0.20330 0.24999 Eigenvalues --- 2.53105 2.59446 2.84111 RFO step: Lambda=-4.01599669D-05 EMin= 7.22623103D-02 Quartic linear search produced a step of 0.13575. Iteration 1 RMS(Cart)= 0.00528397 RMS(Int)= 0.00001898 Iteration 2 RMS(Cart)= 0.00001561 RMS(Int)= 0.00000996 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000996 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.29472 0.00061 -0.00180 0.00868 0.00688 4.30160 R2 4.33895 0.00018 0.00655 -0.00027 0.00627 4.34522 R3 4.33895 0.00018 0.00655 -0.00027 0.00627 4.34522 R4 3.95682 0.00012 0.00012 0.00013 0.00025 3.95707 R5 4.29472 0.00061 -0.00180 0.00868 0.00688 4.30160 R6 4.33895 0.00018 0.00655 -0.00027 0.00627 4.34522 R7 4.33895 0.00018 0.00655 -0.00027 0.00627 4.34522 R8 3.95682 0.00012 0.00012 0.00013 0.00025 3.95707 A1 1.93457 -0.00030 -0.00097 -0.00138 -0.00237 1.93221 A2 1.93457 -0.00030 -0.00097 -0.00138 -0.00237 1.93221 A3 2.10368 0.00099 0.00312 0.00603 0.00915 2.11283 A4 1.57564 -0.00025 -0.00075 -0.00369 -0.00445 1.57120 A5 1.92183 -0.00025 -0.00077 -0.00118 -0.00197 1.91987 A6 1.92183 -0.00025 -0.00077 -0.00118 -0.00197 1.91987 A7 1.93457 -0.00030 -0.00097 -0.00138 -0.00237 1.93221 A8 1.93457 -0.00030 -0.00097 -0.00138 -0.00237 1.93221 A9 2.10368 0.00099 0.00312 0.00603 0.00915 2.11283 A10 1.57564 -0.00025 -0.00075 -0.00369 -0.00445 1.57120 A11 1.92183 -0.00025 -0.00077 -0.00118 -0.00197 1.91987 A12 1.92183 -0.00025 -0.00077 -0.00118 -0.00197 1.91987 A13 1.56595 0.00025 0.00075 0.00369 0.00445 1.57040 A14 1.56595 0.00025 0.00075 0.00369 0.00445 1.57040 D1 1.96116 -0.00043 -0.00138 -0.00288 -0.00425 1.95690 D2 -0.00221 0.00005 0.00015 0.00036 0.00051 -0.00170 D3 -1.94985 0.00045 0.00141 0.00327 0.00466 -1.94519 D4 -1.96116 0.00043 0.00138 0.00288 0.00425 -1.95690 D5 0.00221 -0.00005 -0.00015 -0.00036 -0.00051 0.00170 D6 1.94985 -0.00045 -0.00141 -0.00327 -0.00466 1.94519 D7 -1.96116 0.00043 0.00138 0.00288 0.00425 -1.95690 D8 0.00221 -0.00005 -0.00015 -0.00036 -0.00051 0.00170 D9 1.94985 -0.00045 -0.00141 -0.00327 -0.00466 1.94519 D10 1.96116 -0.00043 -0.00138 -0.00288 -0.00425 1.95690 D11 -0.00221 0.00005 0.00015 0.00036 0.00051 -0.00170 D12 -1.94985 0.00045 0.00141 0.00327 0.00466 -1.94519 Item Value Threshold Converged? Maximum Force 0.000990 0.000450 NO RMS Force 0.000395 0.000300 NO Maximum Displacement 0.013809 0.001800 NO RMS Displacement 0.005282 0.001200 NO Predicted change in Energy=-2.756614D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.625591 0.000000 0.457993 2 13 0 -1.625591 0.000000 0.457993 3 35 0 -2.761724 0.000000 -1.514512 4 35 0 2.761724 0.000000 -1.514512 5 17 0 0.000000 1.626241 0.459953 6 17 0 0.000000 -1.626241 0.459953 7 17 0 -2.640859 0.000000 2.289397 8 17 0 2.640859 0.000000 2.289397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.251183 0.000000 3 Br 4.810333 2.276306 0.000000 4 Br 2.276306 4.810333 5.523447 0.000000 5 Cl 2.299394 2.299394 3.764344 3.764344 0.000000 6 Cl 2.299394 2.299394 3.764344 3.764344 3.252483 7 Cl 4.642913 2.093993 3.805828 6.607391 3.600786 8 Cl 2.093993 4.642913 6.607391 3.805828 3.600786 6 7 8 6 Cl 0.000000 7 Cl 3.600786 0.000000 8 Cl 3.600786 5.281718 0.000000 Symmetry turned off by external request. Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Rotational constants (GHZ): 0.5386121 0.2502923 0.1953132 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 824.9811331454 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= 702 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.54D-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 -0.003126 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) = -2352.41625421 A.U. after 8 cycles NFock= 8 Conv=0.40D-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 0.000123618 0.000000000 -0.000233379 2 13 -0.000123618 0.000000000 -0.000233379 3 35 0.000429609 0.000000000 0.000268538 4 35 -0.000429609 0.000000000 0.000268538 5 17 0.000000000 -0.000195828 -0.000093224 6 17 0.000000000 0.000195828 -0.000093224 7 17 0.000234021 0.000000000 0.000058065 8 17 -0.000234021 0.000000000 0.000058065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000429609 RMS 0.000189649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000472077 RMS 0.000235194 Search for a local minimum. Step number 10 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 DE= -2.84D-05 DEPred=-2.76D-05 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 2.64D-02 DXNew= 2.4000D+00 7.9187D-02 Trust test= 1.03D+00 RLast= 2.64D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.05798 0.08881 0.10120 0.11908 0.13228 Eigenvalues --- 0.16065 0.17085 0.17164 0.18091 0.18091 Eigenvalues --- 0.18135 0.18135 0.20081 0.20362 0.25039 Eigenvalues --- 2.53516 2.59311 2.84111 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-4.23439622D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.01036 -0.01036 Iteration 1 RMS(Cart)= 0.00269808 RMS(Int)= 0.00000242 Iteration 2 RMS(Cart)= 0.00000262 RMS(Int)= 0.00000037 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.30160 -0.00045 0.00007 -0.00357 -0.00350 4.29810 R2 4.34522 -0.00026 0.00006 0.00018 0.00024 4.34547 R3 4.34522 -0.00026 0.00006 0.00018 0.00024 4.34547 R4 3.95707 -0.00006 0.00000 -0.00027 -0.00026 3.95681 R5 4.30160 -0.00045 0.00007 -0.00357 -0.00350 4.29810 R6 4.34522 -0.00026 0.00006 0.00018 0.00024 4.34547 R7 4.34522 -0.00026 0.00006 0.00018 0.00024 4.34547 R8 3.95707 -0.00006 0.00000 -0.00027 -0.00026 3.95681 A1 1.93221 -0.00024 -0.00002 -0.00142 -0.00145 1.93076 A2 1.93221 -0.00024 -0.00002 -0.00142 -0.00145 1.93076 A3 2.11283 0.00047 0.00009 0.00351 0.00361 2.11644 A4 1.57120 0.00024 -0.00005 0.00014 0.00009 1.57129 A5 1.91987 -0.00016 -0.00002 -0.00093 -0.00095 1.91891 A6 1.91987 -0.00016 -0.00002 -0.00093 -0.00095 1.91891 A7 1.93221 -0.00024 -0.00002 -0.00142 -0.00145 1.93076 A8 1.93221 -0.00024 -0.00002 -0.00142 -0.00145 1.93076 A9 2.11283 0.00047 0.00009 0.00351 0.00361 2.11644 A10 1.57120 0.00024 -0.00005 0.00014 0.00009 1.57129 A11 1.91987 -0.00016 -0.00002 -0.00093 -0.00095 1.91891 A12 1.91987 -0.00016 -0.00002 -0.00093 -0.00095 1.91891 A13 1.57040 -0.00024 0.00005 -0.00014 -0.00009 1.57031 A14 1.57040 -0.00024 0.00005 -0.00014 -0.00009 1.57031 D1 1.95690 -0.00014 -0.00004 -0.00124 -0.00128 1.95562 D2 -0.00170 0.00006 0.00001 0.00046 0.00047 -0.00124 D3 -1.94519 0.00015 0.00005 0.00154 0.00159 -1.94360 D4 -1.95690 0.00014 0.00004 0.00124 0.00128 -1.95562 D5 0.00170 -0.00006 -0.00001 -0.00046 -0.00047 0.00124 D6 1.94519 -0.00015 -0.00005 -0.00154 -0.00159 1.94360 D7 -1.95690 0.00014 0.00004 0.00124 0.00128 -1.95562 D8 0.00170 -0.00006 -0.00001 -0.00046 -0.00047 0.00124 D9 1.94519 -0.00015 -0.00005 -0.00154 -0.00159 1.94360 D10 1.95690 -0.00014 -0.00004 -0.00124 -0.00128 1.95562 D11 -0.00170 0.00006 0.00001 0.00046 0.00047 -0.00124 D12 -1.94519 0.00015 0.00005 0.00154 0.00159 -1.94360 Item Value Threshold Converged? Maximum Force 0.000472 0.000450 NO RMS Force 0.000235 0.000300 YES Maximum Displacement 0.008618 0.001800 NO RMS Displacement 0.002698 0.001200 NO Predicted change in Energy=-5.110859D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.625608 0.000000 0.457837 2 13 0 -1.625608 0.000000 0.457837 3 35 0 -2.757163 0.000000 -1.515162 4 35 0 2.757163 0.000000 -1.515162 5 17 0 0.000000 1.626406 0.459259 6 17 0 0.000000 -1.626406 0.459259 7 17 0 -2.637597 0.000000 2.290896 8 17 0 2.637597 0.000000 2.290896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.251216 0.000000 3 Br 4.806393 2.274454 0.000000 4 Br 2.274454 4.806393 5.514327 0.000000 5 Cl 2.299521 2.299521 3.761048 3.761048 0.000000 6 Cl 2.299521 2.299521 3.761048 3.761048 3.252811 7 Cl 4.640584 2.093855 3.807936 6.602236 3.599584 8 Cl 2.093855 4.640584 6.602236 3.807936 3.599584 6 7 8 6 Cl 0.000000 7 Cl 3.599584 0.000000 8 Cl 3.599584 5.275194 0.000000 Symmetry turned off by external request. Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Rotational constants (GHZ): 0.5381708 0.2509306 0.1956491 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 825.2039036825 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= 702 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.54D-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 -0.000255 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) = -2352.41626116 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= 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 -0.000274999 0.000000000 0.000094280 2 13 0.000274999 0.000000000 0.000094280 3 35 0.000094713 0.000000000 -0.000087287 4 35 -0.000094713 0.000000000 -0.000087287 5 17 0.000000000 -0.000179987 -0.000058119 6 17 0.000000000 0.000179987 -0.000058119 7 17 0.000127057 0.000000000 0.000051127 8 17 -0.000127057 0.000000000 0.000051127 ------------------------------------------------------------------- Cartesian Forces: Max 0.000274999 RMS 0.000113883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000262890 RMS 0.000147244 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 6 7 8 9 10 11 DE= -6.95D-06 DEPred=-5.11D-06 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 8.97D-03 DXNew= 2.4000D+00 2.6909D-02 Trust test= 1.36D+00 RLast= 8.97D-03 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.05630 0.08881 0.10155 0.11548 0.13720 Eigenvalues --- 0.16075 0.16123 0.17085 0.17577 0.18088 Eigenvalues --- 0.18088 0.18131 0.18131 0.20244 0.20368 Eigenvalues --- 2.53552 2.59318 2.84111 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 RFO step: Lambda=-2.16971258D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.55697 -0.52485 -0.03211 Iteration 1 RMS(Cart)= 0.00352604 RMS(Int)= 0.00000237 Iteration 2 RMS(Cart)= 0.00000239 RMS(Int)= 0.00000038 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.29810 0.00003 -0.00173 0.00150 -0.00023 4.29786 R2 4.34547 -0.00024 0.00034 -0.00184 -0.00150 4.34397 R3 4.34547 -0.00024 0.00034 -0.00184 -0.00150 4.34397 R4 3.95681 -0.00002 -0.00014 0.00014 0.00000 3.95681 R5 4.29810 0.00003 -0.00173 0.00150 -0.00023 4.29786 R6 4.34547 -0.00024 0.00034 -0.00184 -0.00150 4.34397 R7 4.34547 -0.00024 0.00034 -0.00184 -0.00150 4.34397 R8 3.95681 -0.00002 -0.00014 0.00014 0.00000 3.95681 A1 1.93076 -0.00014 -0.00088 -0.00078 -0.00166 1.92910 A2 1.93076 -0.00014 -0.00088 -0.00078 -0.00166 1.92910 A3 2.11644 0.00026 0.00230 0.00131 0.00362 2.12005 A4 1.57129 0.00022 -0.00009 0.00125 0.00115 1.57244 A5 1.91891 -0.00011 -0.00059 -0.00055 -0.00114 1.91777 A6 1.91891 -0.00011 -0.00059 -0.00055 -0.00114 1.91777 A7 1.93076 -0.00014 -0.00088 -0.00078 -0.00166 1.92910 A8 1.93076 -0.00014 -0.00088 -0.00078 -0.00166 1.92910 A9 2.11644 0.00026 0.00230 0.00131 0.00362 2.12005 A10 1.57129 0.00022 -0.00009 0.00125 0.00115 1.57244 A11 1.91891 -0.00011 -0.00059 -0.00055 -0.00114 1.91777 A12 1.91891 -0.00011 -0.00059 -0.00055 -0.00114 1.91777 A13 1.57031 -0.00022 0.00009 -0.00125 -0.00115 1.56915 A14 1.57031 -0.00022 0.00009 -0.00125 -0.00115 1.56915 D1 1.95562 -0.00005 -0.00085 -0.00008 -0.00092 1.95470 D2 -0.00124 0.00003 0.00028 0.00038 0.00065 -0.00058 D3 -1.94360 0.00008 0.00104 0.00055 0.00159 -1.94201 D4 -1.95562 0.00005 0.00085 0.00008 0.00092 -1.95470 D5 0.00124 -0.00003 -0.00028 -0.00038 -0.00065 0.00058 D6 1.94360 -0.00008 -0.00104 -0.00055 -0.00159 1.94201 D7 -1.95562 0.00005 0.00085 0.00008 0.00092 -1.95470 D8 0.00124 -0.00003 -0.00028 -0.00038 -0.00065 0.00058 D9 1.94360 -0.00008 -0.00104 -0.00055 -0.00159 1.94201 D10 1.95562 -0.00005 -0.00085 -0.00008 -0.00092 1.95470 D11 -0.00124 0.00003 0.00028 0.00038 0.00065 -0.00058 D12 -1.94360 0.00008 0.00104 0.00055 0.00159 -1.94201 Item Value Threshold Converged? Maximum Force 0.000263 0.000450 YES RMS Force 0.000147 0.000300 YES Maximum Displacement 0.009442 0.001800 NO RMS Displacement 0.003527 0.001200 NO Predicted change in Energy=-3.335311D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.624110 0.000000 0.458016 2 13 0 -1.624110 0.000000 0.458016 3 35 0 -2.752167 0.000000 -1.516843 4 35 0 2.752167 0.000000 -1.516843 5 17 0 0.000000 1.626781 0.458688 6 17 0 0.000000 -1.626781 0.458688 7 17 0 -2.632660 0.000000 2.292969 8 17 0 2.632660 0.000000 2.292969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.248220 0.000000 3 Br 4.801236 2.274331 0.000000 4 Br 2.274331 4.801236 5.504334 0.000000 5 Cl 2.298728 2.298728 3.758133 3.758133 0.000000 6 Cl 2.298728 2.298728 3.758133 3.758133 3.253562 7 Cl 4.635423 2.093855 3.811687 6.596290 3.597486 8 Cl 2.093855 4.635423 6.596290 3.811687 3.597486 6 7 8 6 Cl 0.000000 7 Cl 3.597486 0.000000 8 Cl 3.597486 5.265321 0.000000 Symmetry turned off by external request. Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Rotational constants (GHZ): 0.5373081 0.2517232 0.1960289 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 825.5672367410 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= 702 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.51D-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 -0.000714 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) = -2352.41626525 A.U. after 7 cycles NFock= 7 Conv=0.79D-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 -0.000199130 0.000000000 0.000098664 2 13 0.000199130 0.000000000 0.000098664 3 35 -0.000027612 0.000000000 -0.000063586 4 35 0.000027612 0.000000000 -0.000063586 5 17 0.000000000 -0.000060449 -0.000034708 6 17 0.000000000 0.000060449 -0.000034708 7 17 0.000027681 0.000000000 -0.000000370 8 17 -0.000027681 0.000000000 -0.000000370 ------------------------------------------------------------------- Cartesian Forces: Max 0.000199130 RMS 0.000070603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000095110 RMS 0.000052306 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 6 7 8 9 10 11 12 DE= -4.09D-06 DEPred=-3.34D-06 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 8.49D-03 DXNew= 2.4000D+00 2.5457D-02 Trust test= 1.23D+00 RLast= 8.49D-03 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.05684 0.08506 0.08881 0.10898 0.13930 Eigenvalues --- 0.14308 0.16078 0.17085 0.17458 0.18094 Eigenvalues --- 0.18094 0.18135 0.18135 0.20168 0.20371 Eigenvalues --- 2.53509 2.59354 2.84111 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 RFO step: Lambda=-2.99508446D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.55654 -0.85813 0.24885 0.05274 Iteration 1 RMS(Cart)= 0.00120167 RMS(Int)= 0.00000092 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000089 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.29786 0.00007 0.00056 0.00001 0.00058 4.29844 R2 4.34397 -0.00009 -0.00124 0.00006 -0.00118 4.34279 R3 4.34397 -0.00009 -0.00124 0.00006 -0.00118 4.34279 R4 3.95681 -0.00001 0.00007 -0.00009 -0.00003 3.95678 R5 4.29786 0.00007 0.00056 0.00001 0.00058 4.29844 R6 4.34397 -0.00009 -0.00124 0.00006 -0.00118 4.34279 R7 4.34397 -0.00009 -0.00124 0.00006 -0.00118 4.34279 R8 3.95681 -0.00001 0.00007 -0.00009 -0.00003 3.95678 A1 1.92910 -0.00003 -0.00036 0.00000 -0.00037 1.92874 A2 1.92910 -0.00003 -0.00036 0.00000 -0.00037 1.92874 A3 2.12005 0.00003 0.00044 0.00001 0.00045 2.12050 A4 1.57244 0.00010 0.00085 0.00005 0.00090 1.57334 A5 1.91777 -0.00003 -0.00024 -0.00002 -0.00026 1.91751 A6 1.91777 -0.00003 -0.00024 -0.00002 -0.00026 1.91751 A7 1.92910 -0.00003 -0.00036 0.00000 -0.00037 1.92874 A8 1.92910 -0.00003 -0.00036 0.00000 -0.00037 1.92874 A9 2.12005 0.00003 0.00044 0.00001 0.00045 2.12050 A10 1.57244 0.00010 0.00085 0.00005 0.00090 1.57334 A11 1.91777 -0.00003 -0.00024 -0.00002 -0.00026 1.91751 A12 1.91777 -0.00003 -0.00024 -0.00002 -0.00026 1.91751 A13 1.56915 -0.00010 -0.00085 -0.00005 -0.00090 1.56825 A14 1.56915 -0.00010 -0.00085 -0.00005 -0.00090 1.56825 D1 1.95470 0.00002 0.00010 0.00021 0.00030 1.95500 D2 -0.00058 0.00002 0.00020 0.00019 0.00039 -0.00020 D3 -1.94201 0.00002 0.00016 0.00020 0.00035 -1.94166 D4 -1.95470 -0.00002 -0.00010 -0.00021 -0.00030 -1.95500 D5 0.00058 -0.00002 -0.00020 -0.00019 -0.00039 0.00020 D6 1.94201 -0.00002 -0.00016 -0.00020 -0.00035 1.94166 D7 -1.95470 -0.00002 -0.00010 -0.00021 -0.00030 -1.95500 D8 0.00058 -0.00002 -0.00020 -0.00019 -0.00039 0.00020 D9 1.94201 -0.00002 -0.00016 -0.00020 -0.00035 1.94166 D10 1.95470 0.00002 0.00010 0.00021 0.00030 1.95500 D11 -0.00058 0.00002 0.00020 0.00019 0.00039 -0.00020 D12 -1.94201 0.00002 0.00016 0.00020 0.00035 -1.94166 Item Value Threshold Converged? Maximum Force 0.000095 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.003698 0.001800 NO RMS Displacement 0.001202 0.001200 NO Predicted change in Energy=-4.855560D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.622936 0.000000 0.458098 2 13 0 -1.622936 0.000000 0.458098 3 35 0 -2.751093 0.000000 -1.517057 4 35 0 2.751093 0.000000 -1.517057 5 17 0 0.000000 1.627070 0.458324 6 17 0 0.000000 -1.627070 0.458324 7 17 0 -2.630703 0.000000 2.293464 8 17 0 2.630703 0.000000 2.293464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245872 0.000000 3 Br 4.799309 2.274637 0.000000 4 Br 2.274637 4.799309 5.502186 0.000000 5 Cl 2.298103 2.298103 3.757392 3.757392 0.000000 6 Cl 2.298103 2.298103 3.757392 3.757392 3.254140 7 Cl 4.632711 2.093839 3.812422 6.594224 3.596622 8 Cl 2.093839 4.632711 6.594224 3.812422 3.596622 6 7 8 6 Cl 0.000000 7 Cl 3.596622 0.000000 8 Cl 3.596622 5.261406 0.000000 Symmetry turned off by external request. Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Rotational constants (GHZ): 0.5371340 0.2519483 0.1961521 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 825.7439033380 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= 702 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.50D-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 -0.000096 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) = -2352.41626580 A.U. after 7 cycles NFock= 7 Conv=0.19D-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 -0.000001352 0.000000000 0.000024509 2 13 0.000001352 0.000000000 0.000024509 3 35 -0.000009652 0.000000000 0.000004443 4 35 0.000009652 0.000000000 0.000004443 5 17 0.000000000 0.000002226 -0.000031661 6 17 0.000000000 -0.000002226 -0.000031661 7 17 0.000004688 0.000000000 0.000002709 8 17 -0.000004688 0.000000000 0.000002709 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031661 RMS 0.000012083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021967 RMS 0.000011724 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 6 7 8 9 10 11 12 13 DE= -5.48D-07 DEPred=-4.86D-07 R= 1.13D+00 Trust test= 1.13D+00 RLast= 3.49D-03 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.05333 0.06872 0.08881 0.12384 0.14090 Eigenvalues --- 0.14774 0.16073 0.17085 0.17489 0.18101 Eigenvalues --- 0.18101 0.18141 0.18141 0.20142 0.20369 Eigenvalues --- 2.53451 2.59382 2.84111 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.49984631D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.27706 -0.40093 0.19348 -0.05824 -0.01138 Iteration 1 RMS(Cart)= 0.00030490 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.29844 0.00000 0.00002 0.00000 0.00002 4.29846 R2 4.34279 0.00000 -0.00005 -0.00001 -0.00006 4.34273 R3 4.34279 0.00000 -0.00005 -0.00001 -0.00006 4.34273 R4 3.95678 0.00000 -0.00002 0.00002 0.00000 3.95678 R5 4.29844 0.00000 0.00002 0.00000 0.00002 4.29846 R6 4.34279 0.00000 -0.00005 -0.00001 -0.00006 4.34273 R7 4.34279 0.00000 -0.00005 -0.00001 -0.00006 4.34273 R8 3.95678 0.00000 -0.00002 0.00002 0.00000 3.95678 A1 1.92874 0.00000 -0.00002 0.00001 -0.00002 1.92872 A2 1.92874 0.00000 -0.00002 0.00001 -0.00002 1.92872 A3 2.12050 -0.00001 0.00003 0.00000 0.00003 2.12053 A4 1.57334 0.00000 0.00006 0.00000 0.00006 1.57340 A5 1.91751 0.00000 -0.00002 0.00000 -0.00002 1.91749 A6 1.91751 0.00000 -0.00002 0.00000 -0.00002 1.91749 A7 1.92874 0.00000 -0.00002 0.00001 -0.00002 1.92872 A8 1.92874 0.00000 -0.00002 0.00001 -0.00002 1.92872 A9 2.12050 -0.00001 0.00003 0.00000 0.00003 2.12053 A10 1.57334 0.00000 0.00006 0.00000 0.00006 1.57340 A11 1.91751 0.00000 -0.00002 0.00000 -0.00002 1.91749 A12 1.91751 0.00000 -0.00002 0.00000 -0.00002 1.91749 A13 1.56825 0.00000 -0.00006 0.00001 -0.00006 1.56820 A14 1.56825 0.00000 -0.00006 0.00001 -0.00006 1.56820 D1 1.95500 0.00002 0.00006 0.00020 0.00026 1.95526 D2 -0.00020 0.00002 0.00007 0.00020 0.00026 0.00007 D3 -1.94166 0.00002 0.00007 0.00020 0.00027 -1.94139 D4 -1.95500 -0.00002 -0.00006 -0.00020 -0.00026 -1.95526 D5 0.00020 -0.00002 -0.00007 -0.00020 -0.00026 -0.00007 D6 1.94166 -0.00002 -0.00007 -0.00020 -0.00027 1.94139 D7 -1.95500 -0.00002 -0.00006 -0.00020 -0.00026 -1.95526 D8 0.00020 -0.00002 -0.00007 -0.00020 -0.00026 -0.00007 D9 1.94166 -0.00002 -0.00007 -0.00020 -0.00027 1.94139 D10 1.95500 0.00002 0.00006 0.00020 0.00026 1.95526 D11 -0.00020 0.00002 0.00007 0.00020 0.00026 0.00007 D12 -1.94166 0.00002 0.00007 0.00020 0.00027 -1.94139 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000833 0.001800 YES RMS Displacement 0.000305 0.001200 YES Predicted change in Energy=-2.399764D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 2.2746 -DE/DX = 0.0 ! ! R2 R(1,5) 2.2981 -DE/DX = 0.0 ! ! R3 R(1,6) 2.2981 -DE/DX = 0.0 ! ! R4 R(1,8) 2.0938 -DE/DX = 0.0 ! ! R5 R(2,3) 2.2746 -DE/DX = 0.0 ! ! R6 R(2,5) 2.2981 -DE/DX = 0.0 ! ! R7 R(2,6) 2.2981 -DE/DX = 0.0 ! ! R8 R(2,7) 2.0938 -DE/DX = 0.0 ! ! A1 A(4,1,5) 110.5084 -DE/DX = 0.0 ! ! A2 A(4,1,6) 110.5084 -DE/DX = 0.0 ! ! A3 A(4,1,8) 121.4957 -DE/DX = 0.0 ! ! A4 A(5,1,6) 90.1457 -DE/DX = 0.0 ! ! A5 A(5,1,8) 109.8654 -DE/DX = 0.0 ! ! A6 A(6,1,8) 109.8654 -DE/DX = 0.0 ! ! A7 A(3,2,5) 110.5084 -DE/DX = 0.0 ! ! A8 A(3,2,6) 110.5084 -DE/DX = 0.0 ! ! A9 A(3,2,7) 121.4957 -DE/DX = 0.0 ! ! A10 A(5,2,6) 90.1457 -DE/DX = 0.0 ! ! A11 A(5,2,7) 109.8654 -DE/DX = 0.0 ! ! A12 A(6,2,7) 109.8654 -DE/DX = 0.0 ! ! A13 A(1,5,2) 89.8542 -DE/DX = 0.0 ! ! A14 A(1,6,2) 89.8542 -DE/DX = 0.0 ! ! D1 D(4,1,5,2) 112.0133 -DE/DX = 0.0 ! ! D2 D(6,1,5,2) -0.0113 -DE/DX = 0.0 ! ! D3 D(8,1,5,2) -111.2486 -DE/DX = 0.0 ! ! D4 D(4,1,6,2) -112.0133 -DE/DX = 0.0 ! ! D5 D(5,1,6,2) 0.0113 -DE/DX = 0.0 ! ! D6 D(8,1,6,2) 111.2486 -DE/DX = 0.0 ! ! D7 D(3,2,5,1) -112.0133 -DE/DX = 0.0 ! ! D8 D(6,2,5,1) 0.0113 -DE/DX = 0.0 ! ! D9 D(7,2,5,1) 111.2486 -DE/DX = 0.0 ! ! D10 D(3,2,6,1) 112.0133 -DE/DX = 0.0 ! ! D11 D(5,2,6,1) -0.0113 -DE/DX = 0.0 ! ! D12 D(7,2,6,1) -111.2486 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.622936 0.000000 0.458098 2 13 0 -1.622936 0.000000 0.458098 3 35 0 -2.751093 0.000000 -1.517057 4 35 0 2.751093 0.000000 -1.517057 5 17 0 0.000000 1.627070 0.458324 6 17 0 0.000000 -1.627070 0.458324 7 17 0 -2.630703 0.000000 2.293464 8 17 0 2.630703 0.000000 2.293464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245872 0.000000 3 Br 4.799309 2.274637 0.000000 4 Br 2.274637 4.799309 5.502186 0.000000 5 Cl 2.298103 2.298103 3.757392 3.757392 0.000000 6 Cl 2.298103 2.298103 3.757392 3.757392 3.254140 7 Cl 4.632711 2.093839 3.812422 6.594224 3.596622 8 Cl 2.093839 4.632711 6.594224 3.812422 3.596622 6 7 8 6 Cl 0.000000 7 Cl 3.596622 0.000000 8 Cl 3.596622 5.261406 0.000000 Symmetry turned off by external request. Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Rotational constants (GHZ): 0.5371340 0.2519483 0.1961521 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.59182-101.59180-101.53729-101.53728 -56.16348 Alpha occ. eigenvalues -- -56.16346 -9.52754 -9.52749 -9.47104 -9.47102 Alpha occ. eigenvalues -- -7.28552 -7.28550 -7.28463 -7.28463 -7.28121 Alpha occ. eigenvalues -- -7.28118 -7.23066 -7.23066 -7.22600 -7.22599 Alpha occ. eigenvalues -- -7.22578 -7.22578 -4.25132 -4.25130 -2.80530 Alpha occ. eigenvalues -- -2.80530 -2.80451 -2.80448 -2.80280 -2.80280 Alpha occ. eigenvalues -- -0.91066 -0.88775 -0.83723 -0.83567 -0.78013 Alpha occ. eigenvalues -- -0.77940 -0.51124 -0.50844 -0.46393 -0.43573 Alpha occ. eigenvalues -- -0.42593 -0.41232 -0.41197 -0.40142 -0.38673 Alpha occ. eigenvalues -- -0.37253 -0.35491 -0.35258 -0.35065 -0.34944 Alpha occ. eigenvalues -- -0.32288 -0.32277 -0.31968 -0.31905 Alpha virt. eigenvalues -- -0.06380 -0.04769 -0.03208 0.01411 0.01942 Alpha virt. eigenvalues -- 0.02803 0.03044 0.05133 0.08363 0.11548 Alpha virt. eigenvalues -- 0.13395 0.14619 0.14931 0.17136 0.18195 Alpha virt. eigenvalues -- 0.19682 0.27898 0.32846 0.33010 0.33485 Alpha virt. eigenvalues -- 0.33662 0.34859 0.37535 0.37716 0.37826 Alpha virt. eigenvalues -- 0.40940 0.43194 0.43771 0.47873 0.47931 Alpha virt. eigenvalues -- 0.50550 0.51308 0.52098 0.53691 0.54150 Alpha virt. eigenvalues -- 0.54378 0.55274 0.55302 0.58690 0.61790 Alpha virt. eigenvalues -- 0.61979 0.63146 0.64126 0.65071 0.65100 Alpha virt. eigenvalues -- 0.66653 0.69239 0.73929 0.79883 0.80721 Alpha virt. eigenvalues -- 0.81575 0.84436 0.84528 0.85538 0.85675 Alpha virt. eigenvalues -- 0.85751 0.86047 0.89710 0.95228 0.95315 Alpha virt. eigenvalues -- 0.97373 0.97520 1.05781 1.06505 1.09204 Alpha virt. eigenvalues -- 1.14468 1.25505 1.25831 19.16202 19.51567 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.289962 -0.043782 -0.002275 0.449268 0.199070 0.199070 2 Al -0.043782 11.289962 0.449268 -0.002275 0.199070 0.199070 3 Br -0.002275 0.449268 6.755366 0.000004 -0.018078 -0.018078 4 Br 0.449268 -0.002275 0.000004 6.755366 -0.018078 -0.018078 5 Cl 0.199070 0.199070 -0.018078 -0.018078 16.884114 -0.050100 6 Cl 0.199070 0.199070 -0.018078 -0.018078 -0.050100 16.884114 7 Cl -0.004531 0.420136 -0.017297 -0.000003 -0.018398 -0.018398 8 Cl 0.420136 -0.004531 -0.000003 -0.017297 -0.018398 -0.018398 7 8 1 Al -0.004531 0.420136 2 Al 0.420136 -0.004531 3 Br -0.017297 -0.000003 4 Br -0.000003 -0.017297 5 Cl -0.018398 -0.018398 6 Cl -0.018398 -0.018398 7 Cl 16.823445 0.000022 8 Cl 0.000022 16.823445 Mulliken charges: 1 1 Al 0.493084 2 Al 0.493084 3 Br -0.148906 4 Br -0.148906 5 Cl -0.159201 6 Cl -0.159201 7 Cl -0.184976 8 Cl -0.184976 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.493084 2 Al 0.493084 3 Br -0.148906 4 Br -0.148906 5 Cl -0.159201 6 Cl -0.159201 7 Cl -0.184976 8 Cl -0.184976 Electronic spatial extent (au): = 2831.8618 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1872 Tot= 0.1872 Quadrupole moment (field-independent basis, Debye-Ang): XX= -116.8634 YY= -102.9070 ZZ= -114.4965 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4411 YY= 8.5153 ZZ= -3.0742 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -113.8292 XYY= 0.0000 XXY= 0.0000 XXZ= -37.5233 XZZ= 0.0000 YZZ= 0.0000 YYZ= -32.3426 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3095.6510 YYYY= -521.2830 ZZZZ= -1427.0121 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -572.4244 XXZZ= -767.4420 YYZZ= -330.3644 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 8.257439033380D+02 E-N=-7.234914073790D+03 KE= 2.329923316521D+03 1\1\GINC-CX1-29-16-2\FOpt\RB3LYP\Gen\Al2Br2Cl4\SCAN-USER-1\18-Nov-2013 \0\\# opt b3lyp/gen nosymm geom=connectivity gfinput pseudo=cards\\2br at top opt\\0,1\Al,1.6229360353,0.,0.458098362\Al,-1.6229360353,0.,0. 458098362\Br,-2.7510927743,0.,-1.5170565727\Br,2.7510927743,0.,-1.5170 565727\Cl,0.,1.6270697581,0.4583244341\Cl,0.,-1.6270697581,0.458324434 1\Cl,-2.6307031761,0.,2.2934642266\Cl,2.6307031761,0.,2.2934642266\\Ve rsion=ES64L-G09RevD.01\HF=-2352.4162658\RMSD=1.928e-09\RMSF=1.208e-05\ Dipole=0.,0.,0.0736455\Quadrupole=-4.0453013,6.3308825,-2.2855811,0.,0 .,0.\PG=C02V [SGV(Al2Br2Cl2),SGV'(Cl2)]\\@ THE WORLD OF CHEMICAL REACTIONS IS LIKE A STAGE, ON WHICH SCENE AFTER SCENE IS CEASELESSLY PLAYED. THE ACTORS ON IT ARE THE ELEMENTS. -- CLEMENS WINKLER BER. 30,13(1897) (DISCOVERER OF GERMANIUM, FEB 6, 1886) Job cpu time: 0 days 0 hours 8 minutes 37.5 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 18 17:18:32 2013.