Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/72812/Gau-19926.inp -scrdir=/home/scan-user-1/run/72812/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 19927. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 25-Feb-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3908979.cx1b/rwf ------------------------------------------------------------ # opt b3lyp/gen nosymm geom=connectivity gfinput pseudo=read ------------------------------------------------------------ 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=15/3(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=3/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15/3(-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; ---------------------------------- AlBr2Cl4 Optimisation GEN isomer 3 ---------------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: Al 1.62234 0.46017 0.00013 Al -1.62234 0.46017 -0.00004 Cl 2.61818 2.30218 0.00036 Br 2.76276 -1.50791 -0.00002 Cl -0.00008 0.45027 1.62769 Cl 0.00008 0.4506 -1.6276 Br -2.75896 2.5626 0.00012 Cl -2.7454 -1.47796 -0.00028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.094 estimate D2E/DX2 ! ! R2 R(1,4) 2.2746 estimate D2E/DX2 ! ! R3 R(1,5) 2.2981 estimate D2E/DX2 ! ! R4 R(1,6) 2.2981 estimate D2E/DX2 ! ! R5 R(2,5) 2.2981 estimate D2E/DX2 ! ! R6 R(2,6) 2.2981 estimate D2E/DX2 ! ! R7 R(2,7) 2.39 estimate D2E/DX2 ! ! R8 R(2,8) 2.24 estimate D2E/DX2 ! ! A1 A(3,1,4) 121.513 estimate D2E/DX2 ! ! A2 A(3,1,5) 109.8438 estimate D2E/DX2 ! ! A3 A(3,1,6) 109.8436 estimate D2E/DX2 ! ! A4 A(4,1,5) 110.504 estimate D2E/DX2 ! ! A5 A(4,1,6) 110.5038 estimate D2E/DX2 ! ! A6 A(5,1,6) 90.186 estimate D2E/DX2 ! ! A7 A(5,2,6) 90.186 estimate D2E/DX2 ! ! A8 A(5,2,7) 109.8436 estimate D2E/DX2 ! ! A9 A(5,2,8) 110.5038 estimate D2E/DX2 ! ! A10 A(6,2,7) 109.8438 estimate D2E/DX2 ! ! A11 A(6,2,8) 110.5039 estimate D2E/DX2 ! ! A12 A(7,2,8) 121.513 estimate D2E/DX2 ! ! A13 A(1,5,2) 89.812 estimate D2E/DX2 ! ! A14 A(1,6,2) 89.812 estimate D2E/DX2 ! ! D1 D(3,1,5,2) 110.741 estimate D2E/DX2 ! ! D2 D(4,1,5,2) -112.5207 estimate D2E/DX2 ! ! D3 D(6,1,5,2) -0.4855 estimate D2E/DX2 ! ! D4 D(3,1,6,2) -110.7412 estimate D2E/DX2 ! ! D5 D(4,1,6,2) 112.5209 estimate D2E/DX2 ! ! D6 D(5,1,6,2) 0.4855 estimate D2E/DX2 ! ! D7 D(6,2,5,1) 0.4855 estimate D2E/DX2 ! ! D8 D(7,2,5,1) -110.7412 estimate D2E/DX2 ! ! D9 D(8,2,5,1) 112.5209 estimate D2E/DX2 ! ! D10 D(5,2,6,1) -0.4855 estimate D2E/DX2 ! ! D11 D(7,2,6,1) 110.741 estimate D2E/DX2 ! ! D12 D(8,2,6,1) -112.5208 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 1.622343 0.460172 0.000129 2 13 0 -1.622343 0.460172 -0.000036 3 17 0 2.618176 2.302184 0.000361 4 35 0 2.762758 -1.507908 -0.000017 5 17 0 -0.000080 0.450272 1.627692 6 17 0 0.000080 0.450599 -1.627601 7 35 0 -2.758962 2.562599 0.000125 8 17 0 -2.745402 -1.477956 -0.000284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.244686 0.000000 3 Cl 2.093966 4.623312 0.000000 4 Br 2.274618 4.806501 3.812834 0.000000 5 Cl 2.298111 2.298115 3.596255 3.757284 0.000000 6 Cl 2.298115 2.298111 3.596256 3.757282 3.255293 7 Br 4.859633 2.390000 5.383440 6.859914 3.836969 8 Cl 4.778445 2.240000 6.561816 5.508241 3.728962 6 7 8 6 Cl 0.000000 7 Br 3.836971 0.000000 8 Cl 3.728962 4.040577 0.000000 Symmetry turned off by external request. Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 0.5942778 0.2223501 0.1835910 General basis read from cards: (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 13 No pseudopotential on this center. 2 13 No pseudopotential on this center. 3 17 No pseudopotential on this center. 4 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 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 8 17 No pseudopotential on this center. ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 4 0 S 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 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 8 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 812.9080703734 Hartrees. 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 One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 701 LenP2D= 4192. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T NBF= 124 NBsUse= 124 1.00D-06 NBFU= 124 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=37523920. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.40782527 A.U. after 12 cycles Convg = 0.6810D-08 -V/T = 2.0098 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.59871-101.59869-101.54034-101.53447 -56.18230 Alpha occ. eigenvalues -- -56.16737 -9.53434 -9.53428 -9.47407 -9.46585 Alpha occ. eigenvalues -- -7.29238 -7.29236 -7.29141 -7.29140 -7.28796 Alpha occ. eigenvalues -- -7.28793 -7.23371 -7.22903 -7.22881 -7.22613 Alpha occ. eigenvalues -- -7.22075 -7.22059 -4.26567 -4.25529 -2.82004 Alpha occ. eigenvalues -- -2.81902 -2.81705 -2.80930 -2.80848 -2.80672 Alpha occ. eigenvalues -- -0.91657 -0.89401 -0.83947 -0.82002 -0.78287 Alpha occ. eigenvalues -- -0.77043 -0.51568 -0.51353 -0.46897 -0.43690 Alpha occ. eigenvalues -- -0.42774 -0.41810 -0.40633 -0.40465 -0.38703 Alpha occ. eigenvalues -- -0.36896 -0.35622 -0.35411 -0.34046 -0.33995 Alpha occ. eigenvalues -- -0.32669 -0.32236 -0.31695 -0.31467 Alpha virt. eigenvalues -- -0.08608 -0.05735 -0.04066 0.00346 0.01382 Alpha virt. eigenvalues -- 0.01857 0.02022 0.04098 0.08186 0.11323 Alpha virt. eigenvalues -- 0.12975 0.14354 0.14566 0.16495 0.17689 Alpha virt. eigenvalues -- 0.19074 0.27422 0.32305 0.32824 0.33194 Alpha virt. eigenvalues -- 0.34060 0.35716 0.37268 0.37431 0.38077 Alpha virt. eigenvalues -- 0.42112 0.43918 0.44456 0.47572 0.48189 Alpha virt. eigenvalues -- 0.49380 0.51988 0.52571 0.52832 0.53162 Alpha virt. eigenvalues -- 0.53255 0.54678 0.54917 0.58578 0.58678 Alpha virt. eigenvalues -- 0.61396 0.61895 0.62494 0.63879 0.64439 Alpha virt. eigenvalues -- 0.65673 0.68766 0.73720 0.79408 0.80204 Alpha virt. eigenvalues -- 0.81255 0.83980 0.84406 0.85261 0.85336 Alpha virt. eigenvalues -- 0.86287 0.86617 0.88932 0.92368 0.94396 Alpha virt. eigenvalues -- 0.94937 0.97146 1.04285 1.05857 1.08617 Alpha virt. eigenvalues -- 1.13865 1.18315 1.25338 19.19026 19.36851 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.296826 -0.045774 0.420551 0.449484 0.197596 0.197594 2 Al -0.045774 11.283002 -0.004587 -0.001798 0.198583 0.198585 3 Cl 0.420551 -0.004587 16.818624 -0.017305 -0.018371 -0.018371 4 Br 0.449484 -0.001798 -0.017305 6.750750 -0.017959 -0.017959 5 Cl 0.197596 0.198583 -0.018371 -0.017959 16.870641 -0.049335 6 Cl 0.197594 0.198585 -0.018371 -0.017959 -0.049335 16.870641 7 Br -0.002863 0.408906 0.000001 -0.000002 -0.015977 -0.015977 8 Cl -0.004796 0.370810 -0.000002 0.000002 -0.014342 -0.014342 7 8 1 Al -0.002863 -0.004796 2 Al 0.408906 0.370810 3 Cl 0.000001 -0.000002 4 Br -0.000002 0.000002 5 Cl -0.015977 -0.014342 6 Cl -0.015977 -0.014342 7 Br 6.833563 -0.012092 8 Cl -0.012092 16.935432 Mulliken atomic charges: 1 1 Al 0.491381 2 Al 0.592274 3 Cl -0.180541 4 Br -0.145214 5 Cl -0.150836 6 Cl -0.150836 7 Br -0.195558 8 Cl -0.260670 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.491381 2 Al 0.592274 3 Cl -0.180541 4 Br -0.145214 5 Cl -0.150836 6 Cl -0.150836 7 Br -0.195558 8 Cl -0.260670 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 2791.9113 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6733 Y= 0.0861 Z= 0.0000 Tot= 0.6787 Quadrupole moment (field-independent basis, Debye-Ang): XX= -118.9656 YY= -116.3476 ZZ= -102.8656 XY= 0.3918 XZ= -0.0007 YZ= -0.0013 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.2394 YY= -3.6213 ZZ= 9.8607 XY= 0.3918 XZ= -0.0007 YZ= -0.0013 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.7193 YYY= -161.8317 ZZZ= -0.0141 XYY= 7.5209 XXY= -53.7780 XXZ= -0.0050 XZZ= 2.9236 YZZ= -47.8745 YYZ= -0.0063 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3182.8182 YYYY= -1598.9000 ZZZZ= -519.8797 XXXY= 138.1090 XXXZ= -0.0563 YYYX= 136.5963 YYYZ= -0.0463 ZZZX= -0.0465 ZZZY= -0.0498 XXYY= -816.0679 XXZZ= -584.1086 YYZZ= -359.1042 XXYZ= -0.0213 YYXZ= -0.0181 ZZXY= 46.3150 N-N= 8.129080703734D+02 E-N=-7.208708022443D+03 KE= 2.329666259170D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 701 LenP2D= 4192. 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 0.001818740 0.000001018 -0.000000166 2 13 -0.025177981 -0.008147908 -0.000001702 3 17 -0.000393047 -0.000393695 -0.000000004 4 35 -0.000317608 0.000316534 0.000000046 5 17 -0.002526935 -0.000542821 -0.000755631 6 17 -0.002526754 -0.000542938 0.000755267 7 35 0.010950320 -0.021918122 -0.000001747 8 17 0.018173266 0.031227933 0.000003939 ------------------------------------------------------------------- Cartesian Forces: Max 0.031227933 RMS 0.010457062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.036132395 RMS 0.007526215 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 --- 0.00230 0.08882 0.10134 0.11443 0.13523 Eigenvalues --- 0.13524 0.13592 0.13592 0.14730 0.14731 Eigenvalues --- 0.14884 0.15709 0.16090 0.16753 0.17088 Eigenvalues --- 0.18099 0.25000 0.25724 RFO step: Lambda=-1.31073909D-02 EMin= 2.30154935D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.964 Iteration 1 RMS(Cart)= 0.04770112 RMS(Int)= 0.00541909 Iteration 2 RMS(Cart)= 0.00499383 RMS(Int)= 0.00001191 Iteration 3 RMS(Cart)= 0.00000336 RMS(Int)= 0.00001178 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001178 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95702 -0.00053 0.00000 -0.00191 -0.00191 3.95512 R2 4.29840 -0.00043 0.00000 -0.00326 -0.00326 4.29514 R3 4.34280 0.00081 0.00000 0.00457 0.00457 4.34737 R4 4.34281 0.00081 0.00000 0.00457 0.00456 4.34737 R5 4.34281 -0.00234 0.00000 -0.01379 -0.01378 4.32903 R6 4.34280 -0.00234 0.00000 -0.01379 -0.01378 4.32902 R7 4.51645 -0.02449 0.00000 -0.23147 -0.23147 4.28497 R8 4.23299 -0.03613 0.00000 -0.18922 -0.18922 4.04377 A1 2.12080 0.00027 0.00000 0.00177 0.00177 2.12257 A2 1.91714 0.00012 0.00000 -0.00024 -0.00023 1.91690 A3 1.91713 0.00012 0.00000 -0.00024 -0.00023 1.91690 A4 1.92866 -0.00019 0.00000 -0.00006 -0.00006 1.92860 A5 1.92866 -0.00019 0.00000 -0.00006 -0.00006 1.92860 A6 1.57404 -0.00028 0.00000 -0.00234 -0.00236 1.57168 A7 1.57404 0.00117 0.00000 0.00614 0.00614 1.58019 A8 1.91713 0.00080 0.00000 0.00549 0.00546 1.92259 A9 1.92866 -0.00072 0.00000 -0.00443 -0.00443 1.92423 A10 1.91714 0.00080 0.00000 0.00549 0.00546 1.92259 A11 1.92866 -0.00072 0.00000 -0.00443 -0.00443 1.92423 A12 2.12080 -0.00077 0.00000 -0.00502 -0.00502 2.11579 A13 1.56751 -0.00045 0.00000 -0.00190 -0.00190 1.56562 A14 1.56751 -0.00045 0.00000 -0.00190 -0.00190 1.56562 D1 1.93280 -0.00031 0.00000 -0.00184 -0.00184 1.93096 D2 -1.96386 0.00000 0.00000 0.00038 0.00038 -1.96347 D3 -0.00847 -0.00035 0.00000 -0.00063 -0.00064 -0.00912 D4 -1.93280 0.00031 0.00000 0.00184 0.00184 -1.93096 D5 1.96386 0.00000 0.00000 -0.00038 -0.00038 1.96348 D6 0.00847 0.00035 0.00000 0.00063 0.00064 0.00912 D7 0.00847 0.00035 0.00000 0.00067 0.00068 0.00916 D8 -1.93280 -0.00108 0.00000 -0.00839 -0.00842 -1.94122 D9 1.96386 -0.00006 0.00000 -0.00231 -0.00231 1.96155 D10 -0.00847 -0.00035 0.00000 -0.00067 -0.00068 -0.00916 D11 1.93279 0.00108 0.00000 0.00839 0.00842 1.94121 D12 -1.96386 0.00006 0.00000 0.00231 0.00231 -1.96155 Item Value Threshold Converged? Maximum Force 0.036132 0.000450 NO RMS Force 0.007526 0.000300 NO Maximum Displacement 0.200352 0.001800 NO RMS Displacement 0.051370 0.001200 NO Predicted change in Energy=-7.135946D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.609148 0.460139 0.000128 2 13 0 -1.629001 0.469205 -0.000035 3 17 0 2.606986 2.299918 0.000360 4 35 0 2.742563 -1.509990 -0.000018 5 17 0 -0.016919 0.454041 1.627487 6 17 0 -0.016759 0.454368 -1.627396 7 35 0 -2.720768 2.456577 0.000116 8 17 0 -2.698680 -1.384123 -0.000273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.238162 0.000000 3 Cl 2.092957 4.614661 0.000000 4 Br 2.272892 4.798727 3.812320 0.000000 5 Cl 2.300528 2.290822 3.597177 3.757783 0.000000 6 Cl 2.300531 2.290819 3.597178 3.757782 3.254883 7 Br 4.768012 2.267510 5.330057 6.751418 3.737551 8 Cl 4.686009 2.139869 6.459277 5.442699 3.635972 6 7 8 6 Cl 0.000000 7 Br 3.737553 0.000000 8 Cl 3.635971 3.840763 0.000000 Symmetry turned off by external request. Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 0.6168456 0.2275538 0.1892984 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 821.9411233265 Hartrees. Warning! Br atom 4 may be hypervalent but has no d functions. Warning! Br atom 7 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4228. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T NBF= 124 NBsUse= 124 1.00D-06 NBFU= 124 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=37523906. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41563560 A.U. after 11 cycles Convg = 0.6730D-08 -V/T = 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4228. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000197493 0.000020492 -0.000000220 2 13 -0.006861365 -0.011931205 -0.000001328 3 17 0.000026654 0.000110145 0.000000058 4 35 0.000137472 -0.000223402 0.000000002 5 17 0.000505121 -0.000478858 0.000208375 6 17 0.000505379 -0.000478786 -0.000208427 7 35 -0.001261395 0.001451217 0.000000065 8 17 0.007145628 0.011530397 0.000001475 ------------------------------------------------------------------- Cartesian Forces: Max 0.011931205 RMS 0.003970287 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.013560691 RMS 0.002374769 Search for a local minimum. Step number 2 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.81D-03 DEPred=-7.14D-03 R= 1.09D+00 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0079D-01 Trust test= 1.09D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.10019 0.11351 0.11565 0.12567 Eigenvalues --- 0.13489 0.13558 0.13643 0.13653 0.14731 Eigenvalues --- 0.14751 0.15023 0.15708 0.16092 0.16742 Eigenvalues --- 0.18106 0.25009 0.25726 RFO step: Lambda=-1.10500614D-03 EMin= 2.30175698D-03 Quartic linear search produced a step of 0.15677. Iteration 1 RMS(Cart)= 0.02054889 RMS(Int)= 0.00010710 Iteration 2 RMS(Cart)= 0.00017822 RMS(Int)= 0.00000716 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000716 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95512 0.00011 -0.00030 0.00066 0.00036 3.95548 R2 4.29514 0.00026 -0.00051 0.00307 0.00256 4.29771 R3 4.34737 -0.00008 0.00072 -0.00098 -0.00026 4.34710 R4 4.34737 -0.00008 0.00072 -0.00098 -0.00027 4.34711 R5 4.32903 0.00056 -0.00216 0.00582 0.00366 4.33269 R6 4.32902 0.00056 -0.00216 0.00582 0.00366 4.33268 R7 4.28497 0.00188 -0.03629 0.05872 0.02244 4.30741 R8 4.04377 -0.01356 -0.02966 -0.07053 -0.10019 3.94357 A1 2.12257 0.00002 0.00028 -0.00011 0.00016 2.12273 A2 1.91690 0.00013 -0.00004 -0.00026 -0.00029 1.91661 A3 1.91690 0.00013 -0.00004 -0.00025 -0.00029 1.91661 A4 1.92860 -0.00013 -0.00001 0.00015 0.00015 1.92874 A5 1.92860 -0.00013 -0.00001 0.00015 0.00015 1.92874 A6 1.57168 -0.00004 -0.00037 0.00048 0.00010 1.57178 A7 1.58019 -0.00033 0.00096 -0.00268 -0.00173 1.57846 A8 1.92259 0.00073 0.00086 0.00539 0.00623 1.92882 A9 1.92423 -0.00060 -0.00069 -0.00498 -0.00569 1.91854 A10 1.92259 0.00073 0.00086 0.00539 0.00623 1.92882 A11 1.92423 -0.00060 -0.00069 -0.00498 -0.00569 1.91854 A12 2.11579 -0.00001 -0.00079 0.00090 0.00012 2.11591 A13 1.56562 0.00018 -0.00030 0.00113 0.00084 1.56645 A14 1.56562 0.00018 -0.00030 0.00113 0.00084 1.56645 D1 1.93096 -0.00016 -0.00029 0.00320 0.00291 1.93387 D2 -1.96347 -0.00013 0.00006 0.00294 0.00301 -1.96047 D3 -0.00912 -0.00030 -0.00010 0.00332 0.00323 -0.00589 D4 -1.93096 0.00016 0.00029 -0.00320 -0.00291 -1.93387 D5 1.96348 0.00013 -0.00006 -0.00294 -0.00301 1.96047 D6 0.00912 0.00030 0.00010 -0.00332 -0.00323 0.00589 D7 0.00916 0.00030 0.00011 -0.00335 -0.00325 0.00591 D8 -1.94122 -0.00047 -0.00132 -0.00893 -0.01026 -1.95147 D9 1.96155 -0.00057 -0.00036 -0.01058 -0.01093 1.95062 D10 -0.00916 -0.00030 -0.00011 0.00335 0.00325 -0.00591 D11 1.94121 0.00047 0.00132 0.00893 0.01026 1.95147 D12 -1.96155 0.00057 0.00036 0.01058 0.01093 -1.95062 Item Value Threshold Converged? Maximum Force 0.013561 0.000450 NO RMS Force 0.002375 0.000300 NO Maximum Displacement 0.079491 0.001800 NO RMS Displacement 0.020528 0.001200 NO Predicted change in Energy=-7.624427D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.607687 0.454816 0.000126 2 13 0 -1.633082 0.465997 -0.000035 3 17 0 2.610246 2.292245 0.000360 4 35 0 2.736488 -1.519523 -0.000019 5 17 0 -0.018209 0.453486 1.627469 6 17 0 -0.018049 0.453814 -1.627379 7 35 0 -2.751897 2.451907 0.000113 8 17 0 -2.656615 -1.352607 -0.000267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.240788 0.000000 3 Cl 2.093148 4.619634 0.000000 4 Br 2.274248 4.799524 3.813858 0.000000 5 Cl 2.300388 2.292758 3.596845 3.758968 0.000000 6 Cl 2.300390 2.292756 3.596846 3.758967 3.254848 7 Br 4.795242 2.279383 5.364520 6.774558 3.756997 8 Cl 4.631528 2.086850 6.405059 5.395686 3.587853 6 7 8 6 Cl 0.000000 7 Br 3.756998 0.000000 8 Cl 3.587852 3.805708 0.000000 Symmetry turned off by external request. Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 0.6249311 0.2264508 0.1892824 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 824.6142461685 Hartrees. Warning! Br atom 4 may be hypervalent but has no d functions. Warning! Br atom 7 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4232. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T NBF= 124 NBsUse= 124 1.00D-06 NBFU= 124 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=37523906. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41625623 A.U. after 10 cycles Convg = 0.7333D-08 -V/T = 2.0096 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4232. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000394630 -0.000070934 -0.000000185 2 13 -0.000675884 0.002865932 0.000000414 3 17 0.000088648 0.000079238 0.000000045 4 35 0.000022132 -0.000001432 0.000000008 5 17 0.000759358 0.000043557 0.000203417 6 17 0.000759565 0.000043617 -0.000203329 7 35 0.000570217 -0.000816134 -0.000000069 8 17 -0.001129407 -0.002143844 -0.000000301 ------------------------------------------------------------------- Cartesian Forces: Max 0.002865932 RMS 0.000840355 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002420521 RMS 0.000495065 Search for a local minimum. Step number 3 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -6.21D-04 DEPred=-7.62D-04 R= 8.14D-01 SS= 1.41D+00 RLast= 1.06D-01 DXNew= 8.4853D-01 3.1818D-01 Trust test= 8.14D-01 RLast= 1.06D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.10081 0.11262 0.11496 0.13489 Eigenvalues --- 0.13561 0.13595 0.13657 0.14289 0.14731 Eigenvalues --- 0.14768 0.15709 0.16025 0.16560 0.16931 Eigenvalues --- 0.18184 0.25022 0.25728 RFO step: Lambda=-1.57368815D-05 EMin= 2.30055867D-03 Quartic linear search produced a step of -0.13943. Iteration 1 RMS(Cart)= 0.01186633 RMS(Int)= 0.00004529 Iteration 2 RMS(Cart)= 0.00005566 RMS(Int)= 0.00001036 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95548 0.00011 -0.00005 0.00044 0.00039 3.95587 R2 4.29771 0.00001 -0.00036 0.00052 0.00016 4.29786 R3 4.34710 -0.00023 0.00004 -0.00134 -0.00131 4.34580 R4 4.34711 -0.00023 0.00004 -0.00134 -0.00131 4.34580 R5 4.33269 0.00071 -0.00051 0.00473 0.00422 4.33691 R6 4.33268 0.00071 -0.00051 0.00474 0.00423 4.33691 R7 4.30741 -0.00099 -0.00313 -0.00520 -0.00833 4.29908 R8 3.94357 0.00242 0.01397 -0.00080 0.01317 3.95675 A1 2.12273 -0.00006 -0.00002 -0.00036 -0.00039 2.12235 A2 1.91661 0.00001 0.00004 0.00003 0.00008 1.91668 A3 1.91661 0.00001 0.00004 0.00003 0.00008 1.91668 A4 1.92874 0.00001 -0.00002 -0.00001 -0.00002 1.92872 A5 1.92874 0.00001 -0.00002 -0.00001 -0.00002 1.92872 A6 1.57178 0.00003 -0.00001 0.00058 0.00054 1.57233 A7 1.57846 -0.00041 0.00024 -0.00224 -0.00202 1.57644 A8 1.92882 -0.00002 -0.00087 0.00060 -0.00026 1.92856 A9 1.91854 0.00006 0.00079 -0.00055 0.00024 1.91878 A10 1.92882 -0.00002 -0.00087 0.00060 -0.00026 1.92856 A11 1.91854 0.00006 0.00079 -0.00056 0.00024 1.91878 A12 2.11591 0.00016 -0.00002 0.00120 0.00118 2.11710 A13 1.56645 0.00019 -0.00012 0.00090 0.00075 1.56720 A14 1.56645 0.00019 -0.00012 0.00090 0.00075 1.56720 D1 1.93387 0.00006 -0.00041 0.01119 0.01078 1.94465 D2 -1.96047 0.00000 -0.00042 0.01070 0.01028 -1.95018 D3 -0.00589 0.00003 -0.00045 0.01092 0.01048 0.00459 D4 -1.93387 -0.00006 0.00041 -0.01119 -0.01078 -1.94465 D5 1.96047 0.00000 0.00042 -0.01070 -0.01028 1.95019 D6 0.00589 -0.00003 0.00045 -0.01092 -0.01048 -0.00459 D7 0.00591 -0.00003 0.00045 -0.01097 -0.01051 -0.00460 D8 -1.95147 0.00016 0.00143 -0.01079 -0.00936 -1.96083 D9 1.95062 -0.00011 0.00152 -0.01253 -0.01101 1.93962 D10 -0.00591 0.00003 -0.00045 0.01097 0.01051 0.00460 D11 1.95147 -0.00016 -0.00143 0.01080 0.00936 1.96083 D12 -1.95062 0.00011 -0.00152 0.01253 0.01101 -1.93962 Item Value Threshold Converged? Maximum Force 0.002421 0.000450 NO RMS Force 0.000495 0.000300 NO Maximum Displacement 0.028782 0.001800 NO RMS Displacement 0.011869 0.001200 NO Predicted change in Energy=-2.595259D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.608342 0.456546 0.000126 2 13 0 -1.634729 0.468444 -0.000034 3 17 0 2.625477 2.286183 0.000360 4 35 0 2.722327 -1.526286 -0.000020 5 17 0 -0.016586 0.467619 1.627421 6 17 0 -0.016427 0.467946 -1.627328 7 35 0 -2.763743 2.443500 0.000112 8 17 0 -2.648091 -1.363818 -0.000268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.243092 0.000000 3 Cl 2.093355 4.631796 0.000000 4 Br 2.274332 4.791960 3.813700 0.000000 5 Cl 2.299696 2.294994 3.596526 3.758439 0.000000 6 Cl 2.299698 2.294992 3.596528 3.758439 3.254749 7 Br 4.802407 2.274977 5.391516 6.771718 3.754879 8 Cl 4.629357 2.093821 6.413503 5.372875 3.595602 6 7 8 6 Cl 0.000000 7 Br 3.754880 0.000000 8 Cl 3.595600 3.809074 0.000000 Symmetry turned off by external request. Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 0.6238952 0.2265324 0.1892427 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 824.1159922301 Hartrees. Warning! Br atom 4 may be hypervalent but has no d functions. Warning! Br atom 7 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T NBF= 124 NBsUse= 124 1.00D-06 NBFU= 124 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=37523906. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41628337 A.U. after 9 cycles Convg = 0.6782D-08 -V/T = 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. 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 -0.000293810 -0.000005795 -0.000000142 2 13 -0.000736053 0.000158980 0.000000110 3 17 0.000063495 0.000050631 0.000000033 4 35 0.000028458 0.000004553 0.000000004 5 17 0.000432038 -0.000070824 0.000077865 6 17 0.000432205 -0.000070790 -0.000077831 7 35 0.000016053 0.000044419 -0.000000005 8 17 0.000057614 -0.000111173 -0.000000035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000736053 RMS 0.000211576 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000378056 RMS 0.000122209 Search for a local minimum. Step number 4 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.71D-05 DEPred=-2.60D-05 R= 1.05D+00 SS= 1.41D+00 RLast= 3.99D-02 DXNew= 8.4853D-01 1.1967D-01 Trust test= 1.05D+00 RLast= 3.99D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00228 0.09898 0.10725 0.11462 0.13197 Eigenvalues --- 0.13497 0.13567 0.13568 0.13626 0.14731 Eigenvalues --- 0.14741 0.15709 0.16046 0.16653 0.18002 Eigenvalues --- 0.18595 0.24840 0.25711 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.45788837D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.08891 -0.08891 Iteration 1 RMS(Cart)= 0.00347027 RMS(Int)= 0.00000463 Iteration 2 RMS(Cart)= 0.00000428 RMS(Int)= 0.00000197 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000197 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.95587 0.00007 0.00003 0.00032 0.00035 3.95622 R2 4.29786 0.00001 0.00001 0.00013 0.00014 4.29800 R3 4.34580 -0.00016 -0.00012 -0.00115 -0.00126 4.34453 R4 4.34580 -0.00016 -0.00012 -0.00115 -0.00126 4.34454 R5 4.33691 0.00038 0.00038 0.00279 0.00317 4.34008 R6 4.33691 0.00038 0.00038 0.00279 0.00317 4.34007 R7 4.29908 0.00003 -0.00074 0.00025 -0.00049 4.29859 R8 3.95675 0.00007 0.00117 -0.00035 0.00083 3.95757 A1 2.12235 -0.00006 -0.00003 -0.00043 -0.00046 2.12189 A2 1.91668 0.00004 0.00001 0.00018 0.00019 1.91687 A3 1.91668 0.00004 0.00001 0.00018 0.00019 1.91687 A4 1.92872 -0.00001 0.00000 -0.00004 -0.00005 1.92868 A5 1.92872 -0.00001 0.00000 -0.00004 -0.00004 1.92868 A6 1.57233 0.00002 0.00005 0.00039 0.00044 1.57276 A7 1.57644 -0.00023 -0.00018 -0.00143 -0.00161 1.57482 A8 1.92856 0.00006 -0.00002 0.00037 0.00035 1.92891 A9 1.91878 -0.00006 0.00002 -0.00057 -0.00055 1.91823 A10 1.92856 0.00006 -0.00002 0.00037 0.00035 1.92891 A11 1.91878 -0.00006 0.00002 -0.00057 -0.00055 1.91823 A12 2.11710 0.00013 0.00011 0.00111 0.00121 2.11831 A13 1.56720 0.00010 0.00007 0.00054 0.00060 1.56780 A14 1.56720 0.00010 0.00007 0.00054 0.00060 1.56780 D1 1.94465 0.00002 0.00096 -0.00397 -0.00301 1.94164 D2 -1.95018 -0.00004 0.00091 -0.00444 -0.00353 -1.95371 D3 0.00459 -0.00004 0.00093 -0.00434 -0.00340 0.00118 D4 -1.94465 -0.00002 -0.00096 0.00397 0.00301 -1.94164 D5 1.95019 0.00004 -0.00091 0.00444 0.00353 1.95371 D6 -0.00459 0.00004 -0.00093 0.00434 0.00340 -0.00118 D7 -0.00460 0.00004 -0.00093 0.00435 0.00341 -0.00118 D8 -1.96083 0.00007 -0.00083 0.00447 0.00364 -1.95720 D9 1.93962 -0.00012 -0.00098 0.00309 0.00211 1.94173 D10 0.00460 -0.00004 0.00093 -0.00435 -0.00341 0.00118 D11 1.96083 -0.00007 0.00083 -0.00447 -0.00363 1.95720 D12 -1.93962 0.00012 0.00098 -0.00309 -0.00211 -1.94173 Item Value Threshold Converged? Maximum Force 0.000378 0.000450 YES RMS Force 0.000122 0.000300 YES Maximum Displacement 0.008642 0.001800 NO RMS Displacement 0.003470 0.001200 NO Predicted change in Energy=-2.214726D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.608294 0.456267 0.000126 2 13 0 -1.636460 0.468664 -0.000034 3 17 0 2.622127 2.287949 0.000360 4 35 0 2.726900 -1.524047 -0.000020 5 17 0 -0.015829 0.463668 1.627302 6 17 0 -0.015669 0.463996 -1.627209 7 35 0 -2.760403 2.446311 0.000112 8 17 0 -2.652390 -1.362675 -0.000268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.244778 0.000000 3 Cl 2.093541 4.630913 0.000000 4 Br 2.274406 4.796854 3.813436 0.000000 5 Cl 2.299028 2.296670 3.596352 3.757891 0.000000 6 Cl 2.299030 2.296668 3.596353 3.757891 3.254511 7 Br 4.800604 2.274717 5.384859 6.773053 3.756503 8 Cl 4.632708 2.094258 6.414638 5.381710 3.596661 6 7 8 6 Cl 0.000000 7 Br 3.756503 0.000000 8 Cl 3.596659 3.810517 0.000000 Symmetry turned off by external request. Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 0.6237717 0.2264419 0.1891643 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 823.9800291739 Hartrees. Warning! Br atom 4 may be hypervalent but has no d functions. Warning! Br atom 7 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T NBF= 124 NBsUse= 124 1.00D-06 NBFU= 124 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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. Keep R1 ints in memory in canonical form, NReq=37523906. SCF Done: E(RB3LYP) = -2352.41628654 A.U. after 7 cycles Convg = 0.7140D-08 -V/T = 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. 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 -0.000201191 -0.000003902 -0.000000107 2 13 -0.000404776 -0.000061089 0.000000068 3 17 0.000041787 0.000025387 0.000000027 4 35 0.000032676 -0.000002038 0.000000002 5 17 0.000202777 -0.000032391 0.000017057 6 17 0.000202901 -0.000032371 -0.000017041 7 35 0.000006559 0.000042762 0.000000001 8 17 0.000119267 0.000063641 -0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000404776 RMS 0.000114863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000159130 RMS 0.000062676 Search for a local minimum. Step number 5 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.17D-06 DEPred=-2.21D-06 R= 1.43D+00 SS= 1.41D+00 RLast= 1.25D-02 DXNew= 8.4853D-01 3.7374D-02 Trust test= 1.43D+00 RLast= 1.25D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00223 0.05987 0.10270 0.11466 0.12762 Eigenvalues --- 0.13504 0.13541 0.13574 0.13605 0.14730 Eigenvalues --- 0.14738 0.15710 0.16043 0.16712 0.17705 Eigenvalues --- 0.19631 0.24811 0.25688 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-5.00593337D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.86666 -0.93565 0.06899 Iteration 1 RMS(Cart)= 0.00126434 RMS(Int)= 0.00000171 Iteration 2 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000145 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.95622 0.00004 0.00028 0.00010 0.00037 3.95659 R2 4.29800 0.00002 0.00011 0.00026 0.00037 4.29837 R3 4.34453 -0.00009 -0.00100 -0.00044 -0.00144 4.34309 R4 4.34454 -0.00009 -0.00100 -0.00044 -0.00144 4.34309 R5 4.34008 0.00016 0.00245 0.00036 0.00281 4.34289 R6 4.34007 0.00016 0.00245 0.00036 0.00281 4.34289 R7 4.29859 0.00004 0.00015 -0.00043 -0.00028 4.29832 R8 3.95757 -0.00012 -0.00019 -0.00060 -0.00080 3.95678 A1 2.12189 -0.00005 -0.00037 -0.00033 -0.00070 2.12118 A2 1.91687 0.00002 0.00016 0.00005 0.00021 1.91708 A3 1.91687 0.00002 0.00016 0.00005 0.00021 1.91708 A4 1.92868 0.00000 -0.00004 0.00011 0.00007 1.92875 A5 1.92868 0.00000 -0.00004 0.00011 0.00007 1.92875 A6 1.57276 0.00002 0.00034 0.00015 0.00048 1.57324 A7 1.57482 -0.00010 -0.00126 -0.00022 -0.00148 1.57334 A8 1.92891 0.00002 0.00032 -0.00004 0.00028 1.92919 A9 1.91823 -0.00005 -0.00049 -0.00022 -0.00072 1.91751 A10 1.92891 0.00002 0.00032 -0.00004 0.00028 1.92919 A11 1.91823 -0.00005 -0.00049 -0.00023 -0.00072 1.91751 A12 2.11831 0.00010 0.00097 0.00053 0.00150 2.11981 A13 1.56780 0.00004 0.00047 0.00004 0.00050 1.56830 A14 1.56780 0.00004 0.00047 0.00004 0.00050 1.56830 D1 1.94164 0.00002 -0.00335 0.00249 -0.00086 1.94078 D2 -1.95371 -0.00003 -0.00376 0.00217 -0.00159 -1.95530 D3 0.00118 -0.00002 -0.00367 0.00237 -0.00131 -0.00012 D4 -1.94164 -0.00002 0.00335 -0.00249 0.00086 -1.94078 D5 1.95371 0.00003 0.00376 -0.00217 0.00159 1.95530 D6 -0.00118 0.00002 0.00367 -0.00237 0.00131 0.00012 D7 -0.00118 0.00002 0.00368 -0.00237 0.00131 0.00012 D8 -1.95720 0.00004 0.00380 -0.00224 0.00156 -1.95564 D9 1.94173 -0.00007 0.00259 -0.00273 -0.00015 1.94158 D10 0.00118 -0.00002 -0.00368 0.00237 -0.00131 -0.00012 D11 1.95720 -0.00004 -0.00380 0.00224 -0.00156 1.95564 D12 -1.94173 0.00007 -0.00259 0.00273 0.00015 -1.94158 Item Value Threshold Converged? Maximum Force 0.000159 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.003335 0.001800 NO RMS Displacement 0.001264 0.001200 NO Predicted change in Energy=-9.956575D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.607959 0.456069 0.000125 2 13 0 -1.638120 0.468994 -0.000033 3 17 0 2.621320 2.288237 0.000361 4 35 0 2.728665 -1.523282 -0.000020 5 17 0 -0.015238 0.462228 1.627153 6 17 0 -0.015079 0.462556 -1.627060 7 35 0 -2.759851 2.447730 0.000112 8 17 0 -2.653085 -1.362398 -0.000268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.246105 0.000000 3 Cl 2.093739 4.631682 0.000000 4 Br 2.274601 4.799789 3.813031 0.000000 5 Cl 2.298266 2.298157 3.596137 3.757518 0.000000 6 Cl 2.298266 2.298156 3.596139 3.757518 3.254213 7 Br 4.800466 2.274571 5.383534 6.774418 3.757975 8 Cl 4.632852 2.093837 6.414553 5.384154 3.596665 6 7 8 6 Cl 0.000000 7 Br 3.757975 0.000000 8 Cl 3.596663 3.811623 0.000000 Symmetry turned off by external request. Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 0.6237924 0.2263622 0.1891058 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 823.9248259819 Hartrees. Warning! Br atom 4 may be hypervalent but has no d functions. Warning! Br atom 7 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T NBF= 124 NBsUse= 124 1.00D-06 NBFU= 124 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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. Keep R1 ints in memory in canonical form, NReq=37523906. SCF Done: E(RB3LYP) = -2352.41628761 A.U. after 7 cycles Convg = 0.4079D-08 -V/T = 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. 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 -0.000065486 -0.000007370 -0.000000055 2 13 -0.000000166 -0.000025264 0.000000049 3 17 0.000015803 0.000001136 0.000000018 4 35 0.000016977 0.000012771 -0.000000001 5 17 -0.000001575 -0.000000111 -0.000013967 6 17 -0.000001508 -0.000000098 0.000013966 7 35 0.000005721 0.000021273 0.000000005 8 17 0.000030235 -0.000002336 -0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065486 RMS 0.000017658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000043092 RMS 0.000016147 Search for a local minimum. Step number 6 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.07D-06 DEPred=-9.96D-07 R= 1.08D+00 SS= 1.41D+00 RLast= 6.80D-03 DXNew= 8.4853D-01 2.0389D-02 Trust test= 1.08D+00 RLast= 6.80D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00222 0.05577 0.10272 0.11463 0.12832 Eigenvalues --- 0.13512 0.13516 0.13582 0.13586 0.14730 Eigenvalues --- 0.14944 0.15711 0.16061 0.16721 0.17105 Eigenvalues --- 0.18733 0.25037 0.25676 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-2.15474179D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.13819 -0.22147 0.08400 -0.00073 Iteration 1 RMS(Cart)= 0.00017700 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.95659 0.00001 0.00002 0.00002 0.00005 3.95664 R2 4.29837 0.00000 0.00004 -0.00004 0.00000 4.29838 R3 4.34309 -0.00002 -0.00010 -0.00011 -0.00021 4.34289 R4 4.34309 -0.00002 -0.00010 -0.00011 -0.00021 4.34289 R5 4.34289 -0.00002 0.00013 -0.00010 0.00003 4.34292 R6 4.34289 -0.00002 0.00013 -0.00010 0.00003 4.34292 R7 4.29832 0.00002 0.00000 0.00010 0.00010 4.29841 R8 3.95678 -0.00001 -0.00017 0.00008 -0.00009 3.95669 A1 2.12118 -0.00003 -0.00006 -0.00020 -0.00026 2.12092 A2 1.91708 0.00001 0.00001 0.00005 0.00006 1.91714 A3 1.91708 0.00001 0.00001 0.00005 0.00006 1.91714 A4 1.92875 0.00001 0.00001 0.00006 0.00008 1.92883 A5 1.92875 0.00001 0.00001 0.00006 0.00008 1.92883 A6 1.57324 0.00001 0.00003 0.00006 0.00009 1.57334 A7 1.57334 0.00001 -0.00007 0.00005 -0.00002 1.57332 A8 1.92919 -0.00002 0.00001 -0.00008 -0.00007 1.92912 A9 1.91751 -0.00002 -0.00005 -0.00009 -0.00014 1.91737 A10 1.92919 -0.00002 0.00001 -0.00008 -0.00007 1.92912 A11 1.91751 -0.00002 -0.00005 -0.00009 -0.00014 1.91737 A12 2.11981 0.00004 0.00011 0.00023 0.00033 2.12014 A13 1.56830 -0.00001 0.00002 -0.00006 -0.00004 1.56826 A14 1.56830 -0.00001 0.00002 -0.00006 -0.00004 1.56826 D1 1.94078 0.00001 0.00014 0.00000 0.00014 1.94091 D2 -1.95530 -0.00002 0.00008 -0.00018 -0.00010 -1.95540 D3 -0.00012 0.00000 0.00011 -0.00008 0.00003 -0.00009 D4 -1.94078 -0.00001 -0.00014 0.00000 -0.00014 -1.94091 D5 1.95530 0.00002 -0.00008 0.00018 0.00010 1.95540 D6 0.00012 0.00000 -0.00011 0.00008 -0.00003 0.00009 D7 0.00012 0.00000 -0.00011 0.00008 -0.00003 0.00009 D8 -1.95564 0.00001 -0.00009 0.00016 0.00006 -1.95557 D9 1.94158 -0.00002 -0.00020 -0.00001 -0.00021 1.94137 D10 -0.00012 0.00000 0.00011 -0.00008 0.00003 -0.00009 D11 1.95564 -0.00001 0.00009 -0.00016 -0.00006 1.95557 D12 -1.94158 0.00002 0.00020 0.00001 0.00021 -1.94137 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000643 0.001800 YES RMS Displacement 0.000177 0.001200 YES Predicted change in Energy=-2.765048D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.0937 -DE/DX = 0.0 ! ! R2 R(1,4) 2.2746 -DE/DX = 0.0 ! ! R3 R(1,5) 2.2983 -DE/DX = 0.0 ! ! R4 R(1,6) 2.2983 -DE/DX = 0.0 ! ! R5 R(2,5) 2.2982 -DE/DX = 0.0 ! ! R6 R(2,6) 2.2982 -DE/DX = 0.0 ! ! R7 R(2,7) 2.2746 -DE/DX = 0.0 ! ! R8 R(2,8) 2.0938 -DE/DX = 0.0 ! ! A1 A(3,1,4) 121.5348 -DE/DX = 0.0 ! ! A2 A(3,1,5) 109.8408 -DE/DX = 0.0 ! ! A3 A(3,1,6) 109.8408 -DE/DX = 0.0 ! ! A4 A(4,1,5) 110.5093 -DE/DX = 0.0 ! ! A5 A(4,1,6) 110.5093 -DE/DX = 0.0 ! ! A6 A(5,1,6) 90.1402 -DE/DX = 0.0 ! ! A7 A(5,2,6) 90.1457 -DE/DX = 0.0 ! ! A8 A(5,2,7) 110.5344 -DE/DX = 0.0 ! ! A9 A(5,2,8) 109.8654 -DE/DX = 0.0 ! ! A10 A(6,2,7) 110.5345 -DE/DX = 0.0 ! ! A11 A(6,2,8) 109.8653 -DE/DX = 0.0 ! ! A12 A(7,2,8) 121.456 -DE/DX = 0.0 ! ! A13 A(1,5,2) 89.8571 -DE/DX = 0.0 ! ! A14 A(1,6,2) 89.8571 -DE/DX = 0.0 ! ! D1 D(3,1,5,2) 111.1983 -DE/DX = 0.0 ! ! D2 D(4,1,5,2) -112.0304 -DE/DX = 0.0 ! ! D3 D(6,1,5,2) -0.007 -DE/DX = 0.0 ! ! D4 D(3,1,6,2) -111.1983 -DE/DX = 0.0 ! ! D5 D(4,1,6,2) 112.0305 -DE/DX = 0.0 ! ! D6 D(5,1,6,2) 0.007 -DE/DX = 0.0 ! ! D7 D(6,2,5,1) 0.007 -DE/DX = 0.0 ! ! D8 D(7,2,5,1) -112.0497 -DE/DX = 0.0 ! ! D9 D(8,2,5,1) 111.2442 -DE/DX = 0.0 ! ! D10 D(5,2,6,1) -0.007 -DE/DX = 0.0 ! ! D11 D(7,2,6,1) 112.0497 -DE/DX = 0.0 ! ! D12 D(8,2,6,1) -111.2443 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.607959 0.456069 0.000125 2 13 0 -1.638120 0.468994 -0.000033 3 17 0 2.621320 2.288237 0.000361 4 35 0 2.728665 -1.523282 -0.000020 5 17 0 -0.015238 0.462228 1.627153 6 17 0 -0.015079 0.462556 -1.627060 7 35 0 -2.759851 2.447730 0.000112 8 17 0 -2.653085 -1.362398 -0.000268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.246105 0.000000 3 Cl 2.093739 4.631682 0.000000 4 Br 2.274601 4.799789 3.813031 0.000000 5 Cl 2.298266 2.298157 3.596137 3.757518 0.000000 6 Cl 2.298266 2.298156 3.596139 3.757518 3.254213 7 Br 4.800466 2.274571 5.383534 6.774418 3.757975 8 Cl 4.632852 2.093837 6.414553 5.384154 3.596665 6 7 8 6 Cl 0.000000 7 Br 3.757975 0.000000 8 Cl 3.596663 3.811623 0.000000 Symmetry turned off by external request. Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 0.6237924 0.2263622 0.1891058 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.59180-101.59178-101.53726-101.53719 -56.16349 Alpha occ. eigenvalues -- -56.16344 -9.52753 -9.52747 -9.47102 -9.47095 Alpha occ. eigenvalues -- -7.28550 -7.28549 -7.28462 -7.28461 -7.28119 Alpha occ. eigenvalues -- -7.28116 -7.23065 -7.23058 -7.22598 -7.22592 Alpha occ. eigenvalues -- -7.22577 -7.22570 -4.25132 -4.25128 -2.80532 Alpha occ. eigenvalues -- -2.80528 -2.80452 -2.80447 -2.80281 -2.80278 Alpha occ. eigenvalues -- -0.91064 -0.88773 -0.83729 -0.83555 -0.78032 Alpha occ. eigenvalues -- -0.77931 -0.51123 -0.50842 -0.46391 -0.43349 Alpha occ. eigenvalues -- -0.42999 -0.41230 -0.40894 -0.40138 -0.38861 Alpha occ. eigenvalues -- -0.37180 -0.35665 -0.35273 -0.34933 -0.34825 Alpha occ. eigenvalues -- -0.32585 -0.32054 -0.32037 -0.31846 Alpha virt. eigenvalues -- -0.06387 -0.04769 -0.03210 0.01406 0.01982 Alpha virt. eigenvalues -- 0.02802 0.03042 0.05051 0.08433 0.11548 Alpha virt. eigenvalues -- 0.13243 0.14618 0.15186 0.16966 0.18325 Alpha virt. eigenvalues -- 0.19610 0.27906 0.32943 0.33020 0.33247 Alpha virt. eigenvalues -- 0.33676 0.35198 0.37258 0.37426 0.37833 Alpha virt. eigenvalues -- 0.41237 0.43367 0.44139 0.47422 0.47874 Alpha virt. eigenvalues -- 0.49368 0.52521 0.53262 0.53312 0.53587 Alpha virt. eigenvalues -- 0.54348 0.55207 0.55377 0.58849 0.61792 Alpha virt. eigenvalues -- 0.61934 0.63472 0.63953 0.64568 0.64677 Alpha virt. eigenvalues -- 0.67043 0.68875 0.74324 0.79840 0.80543 Alpha virt. eigenvalues -- 0.81856 0.84460 0.84682 0.84806 0.85498 Alpha virt. eigenvalues -- 0.85651 0.86736 0.89813 0.95093 0.95465 Alpha virt. eigenvalues -- 0.96895 0.97994 1.05159 1.06559 1.09199 Alpha virt. eigenvalues -- 1.14462 1.25523 1.25844 19.29782 19.40988 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.290936 -0.044095 0.419901 0.448342 0.199137 0.199137 2 Al -0.044095 11.290994 -0.004638 -0.001686 0.199166 0.199166 3 Cl 0.419901 -0.004638 16.822941 -0.017292 -0.018516 -0.018516 4 Br 0.448342 -0.001686 -0.017292 6.756411 -0.018007 -0.018007 5 Cl 0.199137 0.199166 -0.018516 -0.018007 16.883983 -0.050077 6 Cl 0.199137 0.199166 -0.018516 -0.018007 -0.050077 16.883983 7 Br -0.001694 0.448382 0.000002 -0.000003 -0.017988 -0.017988 8 Cl -0.004641 0.419872 -0.000003 0.000002 -0.018492 -0.018492 7 8 1 Al -0.001694 -0.004641 2 Al 0.448382 0.419872 3 Cl 0.000002 -0.000003 4 Br -0.000003 0.000002 5 Cl -0.017988 -0.018492 6 Cl -0.017988 -0.018492 7 Br 6.756437 -0.017363 8 Cl -0.017363 16.823094 Mulliken atomic charges: 1 1 Al 0.492977 2 Al 0.492838 3 Cl -0.183879 4 Br -0.149760 5 Cl -0.159206 6 Cl -0.159206 7 Br -0.149786 8 Cl -0.183978 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.492977 2 Al 0.492838 3 Cl -0.183879 4 Br -0.149760 5 Cl -0.159206 6 Cl -0.159206 7 Br -0.149786 8 Cl -0.183978 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 2719.8633 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0059 Y= 0.0000 Z= 0.0000 Tot= 0.0059 Quadrupole moment (field-independent basis, Debye-Ang): XX= -116.8593 YY= -114.6743 ZZ= -102.9088 XY= 0.5967 XZ= -0.0006 YZ= -0.0012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.3785 YY= -3.1935 ZZ= 8.5720 XY= 0.5967 XZ= -0.0006 YZ= -0.0012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.4687 YYY= -159.1128 ZZZ= -0.0142 XYY= 2.3262 XXY= -54.0618 XXZ= -0.0054 XZZ= 1.5942 YZZ= -47.5954 YYZ= -0.0064 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3094.1097 YYYY= -1511.8367 ZZZZ= -521.3258 XXXY= 143.4148 XXXZ= -0.0533 YYYX= 137.1954 YYYZ= -0.0417 ZZZX= -0.0445 ZZZY= -0.0450 XXYY= -782.7617 XXZZ= -572.1648 YYZZ= -344.6847 XXYZ= -0.0190 YYXZ= -0.0173 ZZXY= 47.4402 N-N= 8.239248259819D+02 E-N=-7.231278206737D+03 KE= 2.329924311871D+03 1\1\GINC-CX1-15-36-2\FOpt\RB3LYP\Gen\Al2Br2Cl4\SCAN-USER-1\25-Feb-2013 \0\\# opt b3lyp/gen nosymm geom=connectivity gfinput pseudo=read\\AlBr 2Cl4 Optimisation GEN isomer 3\\0,1\Al,1.6079587789,0.4560687516,0.000 1254961\Al,-1.6381202718,0.4689943763,-0.0000332627\Cl,2.6213201216,2. 2882374206,0.0003606556\Br,2.7286647927,-1.5232817932,-0.0000197861\Cl ,-0.0152384436,0.4622281849,1.6271525926\Cl,-0.0150788598,0.4625555144 ,-1.6270603878\Br,-2.7598509035,2.447729678,0.0001119318\Cl,-2.6530850 746,-1.3623981925,-0.0002684696\\Version=EM64L-G09RevC.01\HF=-2352.416 2876\RMSD=4.079e-09\RMSF=1.766e-05\Dipole=0.0023198,0.0000123,0.000000 1\Quadrupole=-3.9987614,-2.3742787,6.3730401,0.4436133,-0.0004655,-0.0 008634\PG=C01 [X(Al2Br2Cl4)]\\@ LIFE CAN ONLY BE UNDERSTOOD BACKWARD, BUT MUST BE LIVED FORWARD. -- KIRKEGAARD Job cpu time: 0 days 0 hours 6 minutes 20.5 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 25 14:47:52 2013.