Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/86367/Gau-2655.inp" -scrdir="/home/scan-user-1/run/86367/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 2656. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 25-Jan-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6341770.cx1b/rwf ------------------------------------------------------------ # opt b3lyp/gen nosymm geom=connectivity pseudo=read gfinput ------------------------------------------------------------ 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,71=1,74=-5,82=7/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------- Al2Cl4Br2_3_Gen --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Br 2.84545 1.34717 1.96634 Cl 2.60606 1.01281 -1.94682 Cl -0.2321 2.49007 -0.10091 Cl 0.13559 -0.75585 0.15478 Al -1.77645 0.66823 -0.01436 Al 1.68041 1.06201 0.01351 Cl -2.63406 0.41809 -1.99 Br -3.00879 0.68015 1.91746 Add virtual bond connecting atoms Al6 and Cl3 Dist= 4.52D+00. Add virtual bond connecting atoms Al6 and Cl4 Dist= 4.52D+00. Add virtual bond connecting atoms Al5 and Cl3 Dist= 4.52D+00. Add virtual bond connecting atoms Al5 and Cl4 Dist= 4.52D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,6) 2.2918 estimate D2E/DX2 ! ! R2 R(2,6) 2.1684 estimate D2E/DX2 ! ! R3 R(3,5) 2.3899 estimate D2E/DX2 ! ! R4 R(3,6) 2.3896 estimate D2E/DX2 ! ! R5 R(4,5) 2.3901 estimate D2E/DX2 ! ! R6 R(4,6) 2.3898 estimate D2E/DX2 ! ! R7 R(5,7) 2.1682 estimate D2E/DX2 ! ! R8 R(5,8) 2.2914 estimate D2E/DX2 ! ! A1 A(5,3,6) 93.4329 estimate D2E/DX2 ! ! A2 A(5,4,6) 93.4235 estimate D2E/DX2 ! ! A3 A(3,5,4) 86.5496 estimate D2E/DX2 ! ! A4 A(3,5,7) 108.0918 estimate D2E/DX2 ! ! A5 A(3,5,8) 111.9679 estimate D2E/DX2 ! ! A6 A(4,5,7) 108.1899 estimate D2E/DX2 ! ! A7 A(4,5,8) 111.9426 estimate D2E/DX2 ! ! A8 A(7,5,8) 123.7833 estimate D2E/DX2 ! ! A9 A(1,6,2) 123.7895 estimate D2E/DX2 ! ! A10 A(1,6,3) 111.9196 estimate D2E/DX2 ! ! A11 A(1,6,4) 111.8943 estimate D2E/DX2 ! ! A12 A(2,6,3) 108.1753 estimate D2E/DX2 ! ! A13 A(2,6,4) 108.1873 estimate D2E/DX2 ! ! A14 A(3,6,4) 86.5637 estimate D2E/DX2 ! ! D1 D(6,3,5,4) 1.3177 estimate D2E/DX2 ! ! D2 D(6,3,5,7) -106.6995 estimate D2E/DX2 ! ! D3 D(6,3,5,8) 113.6107 estimate D2E/DX2 ! ! D4 D(5,3,6,1) -113.5595 estimate D2E/DX2 ! ! D5 D(5,3,6,2) 106.7048 estimate D2E/DX2 ! ! D6 D(5,3,6,4) -1.3178 estimate D2E/DX2 ! ! D7 D(6,4,5,3) -1.3176 estimate D2E/DX2 ! ! D8 D(6,4,5,7) 106.6006 estimate D2E/DX2 ! ! D9 D(6,4,5,8) -113.6355 estimate D2E/DX2 ! ! D10 D(5,4,6,1) 113.5843 estimate D2E/DX2 ! ! D11 D(5,4,6,2) -106.6928 estimate D2E/DX2 ! ! D12 D(5,4,6,3) 1.3177 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 35 0 2.845447 1.347173 1.966337 2 17 0 2.606063 1.012811 -1.946822 3 17 0 -0.232101 2.490073 -0.100910 4 17 0 0.135591 -0.755850 0.154776 5 13 0 -1.776451 0.668225 -0.014361 6 13 0 1.680405 1.062014 0.013506 7 17 0 -2.634061 0.418086 -1.989997 8 35 0 -3.008794 0.680154 1.917459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Cl 3.934707 0.000000 3 Cl 3.879566 3.693896 0.000000 4 Cl 3.879147 3.694335 3.276673 0.000000 5 Al 5.074059 4.802039 2.389903 2.390084 0.000000 6 Al 2.291765 2.168444 2.389586 2.389778 3.479325 7 Cl 6.822081 5.273942 3.692044 3.694475 2.168226 8 Br 5.892321 6.824218 3.880676 3.880247 2.291449 6 7 8 6 Al 0.000000 7 Cl 4.800342 0.000000 8 Br 5.075376 3.934122 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): 0.5178617 0.2289519 0.1799906 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 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 2 17 No pseudopotential on this center. 3 17 No pseudopotential on this center. 4 17 No pseudopotential on this center. 5 13 No pseudopotential on this center. 6 13 No pseudopotential on this center. 7 17 No pseudopotential on this center. 8 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 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 **** 2 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 **** 3 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.1398310000D+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 **** 6 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 **** 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 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 800.1136802092 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= 694 LenP2D= 4150. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 7.34D-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) = -2352.40722536 A.U. after 12 cycles NFock= 12 Conv=0.54D-08 -V/T= 2.0099 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.58479-101.58477-101.53683-101.53682 -56.17717 Alpha occ. eigenvalues -- -56.17714 -9.51867 -9.51862 -9.46922 -9.46920 Alpha occ. eigenvalues -- -7.27713 -7.27711 -7.27564 -7.27563 -7.27248 Alpha occ. eigenvalues -- -7.27245 -7.22925 -7.22924 -7.22415 -7.22414 Alpha occ. eigenvalues -- -7.22391 -7.22391 -4.26132 -4.26129 -2.81567 Alpha occ. eigenvalues -- -2.81565 -2.81451 -2.81449 -2.81276 -2.81274 Alpha occ. eigenvalues -- -0.89202 -0.87200 -0.82884 -0.82768 -0.78590 Alpha occ. eigenvalues -- -0.78530 -0.50154 -0.49126 -0.44818 -0.42595 Alpha occ. eigenvalues -- -0.41854 -0.40647 -0.39534 -0.38967 -0.38850 Alpha occ. eigenvalues -- -0.37364 -0.34930 -0.34759 -0.34526 -0.34508 Alpha occ. eigenvalues -- -0.32867 -0.32829 -0.32570 -0.32414 Alpha virt. eigenvalues -- -0.08855 -0.07132 -0.04758 0.00066 0.00838 Alpha virt. eigenvalues -- 0.01208 0.03100 0.04149 0.08117 0.12114 Alpha virt. eigenvalues -- 0.12615 0.14563 0.15110 0.17011 0.17722 Alpha virt. eigenvalues -- 0.19120 0.29620 0.32539 0.33781 0.34364 Alpha virt. eigenvalues -- 0.34383 0.35964 0.37344 0.37665 0.39316 Alpha virt. eigenvalues -- 0.42372 0.42518 0.45375 0.48167 0.48210 Alpha virt. eigenvalues -- 0.50393 0.50406 0.51397 0.53168 0.53302 Alpha virt. eigenvalues -- 0.53395 0.54576 0.57868 0.58701 0.60034 Alpha virt. eigenvalues -- 0.60754 0.60885 0.62173 0.63104 0.63611 Alpha virt. eigenvalues -- 0.65611 0.68675 0.75901 0.80806 0.81019 Alpha virt. eigenvalues -- 0.82409 0.84614 0.84744 0.85367 0.85856 Alpha virt. eigenvalues -- 0.85880 0.86041 0.87769 0.92966 0.93093 Alpha virt. eigenvalues -- 0.94971 0.95662 1.02086 1.03466 1.05878 Alpha virt. eigenvalues -- 1.09784 1.20988 1.21538 19.08856 19.38977 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Br 6.751236 -0.013514 -0.014144 -0.014158 -0.002026 0.434936 2 Cl -0.013514 16.882534 -0.015689 -0.015669 -0.002975 0.390160 3 Cl -0.014144 -0.015689 16.991971 -0.047683 0.180630 0.180795 4 Cl -0.014158 -0.015669 -0.047683 16.992139 0.180654 0.180671 5 Al -0.002026 -0.002975 0.180630 0.180654 11.235111 -0.029680 6 Al 0.434936 0.390160 0.180795 0.180671 -0.029680 11.234991 7 Cl -0.000001 0.000017 -0.015760 -0.015674 0.390221 -0.002956 8 Br 0.000005 -0.000001 -0.014099 -0.014119 0.435060 -0.002044 7 8 1 Br -0.000001 0.000005 2 Cl 0.000017 -0.000001 3 Cl -0.015760 -0.014099 4 Cl -0.015674 -0.014119 5 Al 0.390221 0.435060 6 Al -0.002956 -0.002044 7 Cl 16.882411 -0.013525 8 Br -0.013525 6.750746 Mulliken charges: 1 1 Br -0.142334 2 Cl -0.224862 3 Cl -0.246020 4 Cl -0.246161 5 Al 0.613005 6 Al 0.613128 7 Cl -0.224733 8 Br -0.142022 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Br -0.142334 2 Cl -0.224862 3 Cl -0.246020 4 Cl -0.246161 5 Al 0.613005 6 Al 0.613128 7 Cl -0.224733 8 Br -0.142022 Electronic spatial extent (au): = 3068.7875 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0161 Y= 0.0515 Z= 0.7010 Tot= 0.7030 Quadrupole moment (field-independent basis, Debye-Ang): XX= -115.3890 YY= -104.8272 ZZ= -115.2976 XY= -1.2122 XZ= 0.0485 YZ= -0.2105 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.5510 YY= 7.0107 ZZ= -3.4597 XY= -1.2122 XZ= 0.0485 YZ= -0.2105 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 16.9138 YYY= -274.6558 ZZZ= -26.9813 XYY= 3.1879 XXY= -100.2733 XXZ= -6.6751 XZZ= 5.6761 YZZ= -100.2127 YYZ= -11.3700 XYZ= 0.5097 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3331.7718 YYYY= -1058.3043 ZZZZ= -1416.3025 XXXY= -154.6214 XXXZ= -1.2746 YYYX= -135.9332 YYYZ= -65.1334 ZZZX= -3.2638 ZZZY= -56.0848 XXYY= -708.2335 XXZZ= -808.2196 YYZZ= -428.1916 XXYZ= -21.2007 YYXZ= -0.2926 ZZXY= -48.8638 N-N= 8.001136802092D+02 E-N=-7.183432505687D+03 KE= 2.329425557204D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 694 LenP2D= 4150. 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 35 -0.003416787 -0.000842906 -0.005844471 2 17 -0.008253724 0.000682903 0.020515763 3 17 0.001356334 -0.011930335 0.002098908 4 17 -0.001431380 0.012127992 0.000198138 5 13 0.009936429 -0.000113070 -0.015853400 6 13 -0.009308821 -0.002294803 -0.015967807 7 17 0.007505207 0.002418496 0.020587156 8 35 0.003612742 -0.000048276 -0.005734287 ------------------------------------------------------------------- Cartesian Forces: Max 0.020587156 RMS 0.009270687 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022085030 RMS 0.007269307 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 --- 0.00231 0.10950 0.11005 0.11013 0.11813 Eigenvalues --- 0.11818 0.12486 0.12495 0.12639 0.12824 Eigenvalues --- 0.12833 0.13141 0.16358 0.17705 0.18075 Eigenvalues --- 0.20735 0.20748 0.25000 RFO step: Lambda=-1.03703965D-02 EMin= 2.31131040D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05714674 RMS(Int)= 0.00029759 Iteration 2 RMS(Cart)= 0.00042514 RMS(Int)= 0.00005948 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00005948 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.33081 -0.00682 0.00000 -0.05666 -0.05666 4.27415 R2 4.09777 -0.02209 0.00000 -0.10144 -0.10144 3.99633 R3 4.51626 -0.01183 0.00000 -0.09206 -0.09206 4.42420 R4 4.51566 -0.01185 0.00000 -0.09220 -0.09220 4.42347 R5 4.51660 -0.01190 0.00000 -0.09256 -0.09256 4.42404 R6 4.51603 -0.01183 0.00000 -0.09205 -0.09205 4.42397 R7 4.09735 -0.02201 0.00000 -0.10102 -0.10102 3.99634 R8 4.33021 -0.00678 0.00000 -0.05624 -0.05624 4.27397 A1 1.63071 -0.00568 0.00000 -0.02399 -0.02396 1.60675 A2 1.63055 -0.00567 0.00000 -0.02391 -0.02388 1.60667 A3 1.51058 0.00566 0.00000 0.02398 0.02395 1.53452 A4 1.88656 0.00088 0.00000 0.00679 0.00667 1.89323 A5 1.95421 -0.00189 0.00000 -0.00737 -0.00738 1.94683 A6 1.88827 0.00083 0.00000 0.00637 0.00625 1.89452 A7 1.95377 -0.00191 0.00000 -0.00750 -0.00751 1.94626 A8 2.16043 -0.00127 0.00000 -0.01056 -0.01059 2.14984 A9 2.16053 -0.00128 0.00000 -0.01062 -0.01065 2.14988 A10 1.95337 -0.00186 0.00000 -0.00716 -0.00718 1.94619 A11 1.95292 -0.00188 0.00000 -0.00726 -0.00727 1.94566 A12 1.88802 0.00083 0.00000 0.00638 0.00626 1.89428 A13 1.88822 0.00084 0.00000 0.00645 0.00634 1.89456 A14 1.51082 0.00565 0.00000 0.02391 0.02388 1.53470 D1 0.02300 0.00084 0.00000 0.00018 0.00027 0.02327 D2 -1.86226 -0.00191 0.00000 -0.01459 -0.01468 -1.87693 D3 1.98288 0.00091 0.00000 0.00118 0.00117 1.98405 D4 -1.98199 -0.00094 0.00000 -0.00141 -0.00141 -1.98340 D5 1.86235 0.00193 0.00000 0.01469 0.01477 1.87712 D6 -0.02300 -0.00084 0.00000 -0.00017 -0.00027 -0.02327 D7 -0.02300 -0.00084 0.00000 -0.00018 -0.00027 -0.02326 D8 1.86053 0.00197 0.00000 0.01506 0.01514 1.87567 D9 -1.98331 -0.00092 0.00000 -0.00129 -0.00129 -1.98460 D10 1.98242 0.00095 0.00000 0.00150 0.00149 1.98391 D11 -1.86214 -0.00192 0.00000 -0.01462 -0.01470 -1.87684 D12 0.02300 0.00084 0.00000 0.00018 0.00027 0.02327 Item Value Threshold Converged? Maximum Force 0.022085 0.000450 NO RMS Force 0.007269 0.000300 NO Maximum Displacement 0.147432 0.001800 NO RMS Displacement 0.057060 0.001200 NO Predicted change in Energy=-5.521706D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 2.768780 1.335779 1.934722 2 17 0 2.556002 1.011272 -1.895755 3 17 0 -0.230333 2.476406 -0.110159 4 17 0 0.134058 -0.743423 0.143400 5 13 0 -1.721780 0.673815 -0.024130 6 13 0 1.626112 1.055097 0.003093 7 17 0 -2.585964 0.427125 -1.938439 8 35 0 -2.930776 0.686615 1.887256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Cl 3.850083 0.000000 3 Cl 3.804898 3.619203 0.000000 4 Cl 3.804429 3.619796 3.250288 0.000000 5 Al 4.943727 4.681482 2.341187 2.341103 0.000000 6 Al 2.261784 2.114766 2.340798 2.341065 3.369644 7 Cl 6.670856 5.175216 3.618171 3.619773 2.114770 8 Br 5.736603 6.672429 3.805971 3.805161 2.261687 6 7 8 6 Al 0.000000 7 Cl 4.680329 0.000000 8 Br 4.944804 3.849958 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): 0.5362718 0.2401167 0.1887368 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 816.9259915804 Hartrees. Warning! Br atom 1 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 698 LenP2D= 4194. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.28D-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= 0.000232 -0.000953 -0.011914 Rot= 1.000000 -0.000006 -0.000007 0.000006 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) = -2352.41444059 A.U. after 11 cycles NFock= 11 Conv=0.66D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 698 LenP2D= 4194. 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 35 0.001093957 0.000263230 0.001726562 2 17 -0.001983834 0.000300294 0.006694463 3 17 0.000547974 -0.005001944 0.001524237 4 17 -0.000612960 0.005181776 0.000715931 5 13 0.010316754 0.000422535 -0.009527190 6 13 -0.009970849 -0.001875423 -0.009610504 7 17 0.001752390 0.000706853 0.006765560 8 35 -0.001143432 0.000002679 0.001710941 ------------------------------------------------------------------- Cartesian Forces: Max 0.010316754 RMS 0.004807663 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006923103 RMS 0.003069920 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= -7.22D-03 DEPred=-5.52D-03 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 2.54D-01 DXNew= 5.0454D-01 7.6286D-01 Trust test= 1.31D+00 RLast= 2.54D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.07769 0.10661 0.11009 0.11814 Eigenvalues --- 0.12459 0.12672 0.12841 0.12853 0.13084 Eigenvalues --- 0.13135 0.13179 0.15897 0.16922 0.17946 Eigenvalues --- 0.19907 0.20742 0.24829 RFO step: Lambda=-1.25289820D-03 EMin= 2.31130824D-03 Quartic linear search produced a step of 0.50111. Iteration 1 RMS(Cart)= 0.03988558 RMS(Int)= 0.00037839 Iteration 2 RMS(Cart)= 0.00038566 RMS(Int)= 0.00013039 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00013039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.27415 0.00206 -0.02839 0.05563 0.02724 4.30139 R2 3.99633 -0.00689 -0.05083 -0.00521 -0.05604 3.94029 R3 4.42420 -0.00572 -0.04613 -0.02729 -0.07342 4.35078 R4 4.42347 -0.00571 -0.04620 -0.02710 -0.07331 4.35016 R5 4.42404 -0.00574 -0.04638 -0.02729 -0.07367 4.35038 R6 4.42397 -0.00572 -0.04613 -0.02721 -0.07334 4.35063 R7 3.99634 -0.00692 -0.05062 -0.00561 -0.05623 3.94010 R8 4.27397 0.00206 -0.02818 0.05538 0.02719 4.30116 A1 1.60675 -0.00383 -0.01201 -0.01514 -0.02707 1.57968 A2 1.60667 -0.00383 -0.01196 -0.01511 -0.02701 1.57967 A3 1.53452 0.00382 0.01200 0.01517 0.02709 1.56162 A4 1.89323 0.00090 0.00334 0.00695 0.01004 1.90327 A5 1.94683 -0.00143 -0.00370 -0.00605 -0.00976 1.93707 A6 1.89452 0.00088 0.00313 0.00680 0.00967 1.90419 A7 1.94626 -0.00143 -0.00376 -0.00600 -0.00978 1.93648 A8 2.14984 -0.00115 -0.00530 -0.00897 -0.01432 2.13553 A9 2.14988 -0.00115 -0.00534 -0.00889 -0.01427 2.13561 A10 1.94619 -0.00141 -0.00360 -0.00584 -0.00945 1.93674 A11 1.94566 -0.00142 -0.00364 -0.00591 -0.00957 1.93608 A12 1.89428 0.00087 0.00314 0.00673 0.00962 1.90390 A13 1.89456 0.00087 0.00318 0.00663 0.00956 1.90412 A14 1.53470 0.00381 0.01196 0.01512 0.02700 1.56170 D1 0.02327 0.00076 0.00013 -0.00071 -0.00037 0.02289 D2 -1.87693 -0.00154 -0.00735 -0.01359 -0.02114 -1.89807 D3 1.98405 0.00061 0.00059 -0.00169 -0.00112 1.98293 D4 -1.98340 -0.00062 -0.00071 0.00160 0.00091 -1.98249 D5 1.87712 0.00152 0.00740 0.01340 0.02098 1.89810 D6 -0.02327 -0.00076 -0.00013 0.00071 0.00037 -0.02289 D7 -0.02326 -0.00076 -0.00013 0.00071 0.00037 -0.02289 D8 1.87567 0.00157 0.00759 0.01376 0.02153 1.89720 D9 -1.98460 -0.00061 -0.00064 0.00175 0.00112 -1.98348 D10 1.98391 0.00063 0.00075 -0.00154 -0.00081 1.98310 D11 -1.87684 -0.00153 -0.00736 -0.01350 -0.02105 -1.89789 D12 0.02327 0.00076 0.00013 -0.00071 -0.00037 0.02290 Item Value Threshold Converged? Maximum Force 0.006923 0.000450 NO RMS Force 0.003070 0.000300 NO Maximum Displacement 0.104394 0.001800 NO RMS Displacement 0.039844 0.001200 NO Predicted change in Energy=-1.795982D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 2.713781 1.329611 1.938336 2 17 0 2.532729 1.010980 -1.866307 3 17 0 -0.229525 2.470580 -0.126949 4 17 0 0.133692 -0.739936 0.125737 5 13 0 -1.672080 0.678300 -0.040251 6 13 0 1.577000 1.048318 -0.013507 7 17 0 -2.563964 0.431592 -1.908660 8 35 0 -2.875533 0.693242 1.891589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Cl 3.822252 0.000000 3 Cl 3.772302 3.575730 0.000000 4 Cl 3.771657 3.576217 3.240862 0.000000 5 Al 4.855387 4.596257 2.302335 2.302120 0.000000 6 Al 2.276200 2.085110 2.302006 2.302255 3.270190 7 Cl 6.592450 5.129695 3.575132 3.576115 2.085012 8 Br 5.625618 6.593333 3.772901 3.771958 2.276078 6 7 8 6 Al 0.000000 7 Cl 4.595600 0.000000 8 Br 4.855978 3.821966 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): 0.5403774 0.2481261 0.1940234 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 827.2749617037 Hartrees. Warning! Br atom 1 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4232. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.56D-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= -0.000001 0.000208 0.003138 Rot= 1.000000 -0.000005 -0.000001 0.000007 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) = -2352.41610322 A.U. after 11 cycles NFock= 11 Conv=0.39D-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 35 -0.000319385 -0.000076420 -0.000620184 2 17 0.002156565 0.000062686 -0.002293003 3 17 -0.000100899 0.000687455 0.000889435 4 17 0.000063675 -0.000546045 0.000971656 5 13 0.003207779 0.000523970 0.002014445 6 13 -0.003253529 -0.000215668 0.001977840 7 17 -0.002086163 -0.000427933 -0.002337688 8 35 0.000331956 -0.000008045 -0.000602501 ------------------------------------------------------------------- Cartesian Forces: Max 0.003253529 RMS 0.001479931 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003037416 RMS 0.001072688 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 1 2 3 DE= -1.66D-03 DEPred=-1.80D-03 R= 9.26D-01 TightC=F SS= 1.41D+00 RLast= 1.88D-01 DXNew= 8.4853D-01 5.6314D-01 Trust test= 9.26D-01 RLast= 1.88D-01 DXMaxT set to 5.63D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.07878 0.10321 0.11009 0.11815 Eigenvalues --- 0.12444 0.12704 0.13081 0.13277 0.13286 Eigenvalues --- 0.13465 0.13470 0.15425 0.16547 0.17800 Eigenvalues --- 0.20742 0.22609 0.25474 RFO step: Lambda=-2.11652749D-04 EMin= 2.31073703D-03 Quartic linear search produced a step of 0.00602. Iteration 1 RMS(Cart)= 0.02629717 RMS(Int)= 0.00024579 Iteration 2 RMS(Cart)= 0.00025764 RMS(Int)= 0.00002380 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00002380 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.30139 -0.00070 0.00016 -0.00709 -0.00692 4.29447 R2 3.94029 0.00303 -0.00034 0.01069 0.01035 3.95064 R3 4.35078 -0.00030 -0.00044 -0.00648 -0.00692 4.34386 R4 4.35016 -0.00028 -0.00044 -0.00635 -0.00679 4.34337 R5 4.35038 -0.00028 -0.00044 -0.00639 -0.00684 4.34354 R6 4.35063 -0.00029 -0.00044 -0.00645 -0.00689 4.34374 R7 3.94010 0.00304 -0.00034 0.01075 0.01041 3.95051 R8 4.30116 -0.00069 0.00016 -0.00694 -0.00678 4.29438 A1 1.57968 -0.00139 -0.00016 -0.00752 -0.00772 1.57196 A2 1.57967 -0.00139 -0.00016 -0.00751 -0.00772 1.57194 A3 1.56162 0.00138 0.00016 0.00785 0.00796 1.56957 A4 1.90327 0.00086 0.00006 0.00598 0.00601 1.90928 A5 1.93707 -0.00079 -0.00006 -0.00437 -0.00442 1.93265 A6 1.90419 0.00085 0.00006 0.00588 0.00591 1.91010 A7 1.93648 -0.00077 -0.00006 -0.00426 -0.00431 1.93217 A8 2.13553 -0.00086 -0.00009 -0.00661 -0.00669 2.12883 A9 2.13561 -0.00085 -0.00009 -0.00658 -0.00667 2.12895 A10 1.93674 -0.00078 -0.00006 -0.00428 -0.00433 1.93241 A11 1.93608 -0.00077 -0.00006 -0.00424 -0.00429 1.93179 A12 1.90390 0.00086 0.00006 0.00591 0.00594 1.90984 A13 1.90412 0.00085 0.00006 0.00582 0.00585 1.90997 A14 1.56170 0.00138 0.00016 0.00783 0.00794 1.56964 D1 0.02289 0.00059 0.00000 -0.01432 -0.01429 0.00860 D2 -1.89807 -0.00092 -0.00013 -0.02413 -0.02428 -1.92235 D3 1.98293 0.00021 -0.00001 -0.01634 -0.01635 1.96658 D4 -1.98249 -0.00021 0.00001 0.01632 0.01633 -1.96616 D5 1.89810 0.00091 0.00013 0.02406 0.02421 1.92231 D6 -0.02289 -0.00059 0.00000 0.01432 0.01429 -0.00860 D7 -0.02289 -0.00059 0.00000 0.01432 0.01429 -0.00860 D8 1.89720 0.00093 0.00013 0.02423 0.02438 1.92159 D9 -1.98348 -0.00019 0.00001 0.01644 0.01646 -1.96703 D10 1.98310 0.00020 0.00000 -0.01636 -0.01637 1.96674 D11 -1.89789 -0.00093 -0.00013 -0.02415 -0.02430 -1.92219 D12 0.02290 0.00059 0.00000 -0.01432 -0.01429 0.00860 Item Value Threshold Converged? Maximum Force 0.003037 0.000450 NO RMS Force 0.001073 0.000300 NO Maximum Displacement 0.073041 0.001800 NO RMS Displacement 0.026384 0.001200 NO Predicted change in Energy=-1.068224D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 2.675129 1.326021 1.948492 2 17 0 2.565033 1.015580 -1.853990 3 17 0 -0.229669 2.472980 -0.146636 4 17 0 0.134500 -0.745306 0.106508 5 13 0 -1.663229 0.679071 -0.043261 6 13 0 1.568286 1.047096 -0.016583 7 17 0 -2.596747 0.428747 -1.896947 8 35 0 -2.837204 0.698497 1.902406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Cl 3.816722 0.000000 3 Cl 3.760708 3.584610 0.000000 4 Cl 3.760066 3.584935 3.248701 0.000000 5 Al 4.817361 4.611960 2.298671 2.298501 0.000000 6 Al 2.272536 2.090589 2.298413 2.298608 3.252514 7 Cl 6.586742 5.195208 3.584066 3.584960 2.090519 8 Br 5.548128 6.587504 3.761196 3.760431 2.272491 6 7 8 6 Al 0.000000 7 Cl 4.611467 0.000000 8 Br 4.817923 3.816499 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): 0.5385327 0.2509607 0.1956444 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 826.9224180344 Hartrees. Warning! Br atom 1 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4228. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.48D-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= -0.000082 0.000363 0.004637 Rot= 1.000000 0.000002 -0.000001 0.000002 Ang= 0.00 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -2352.41624540 A.U. after 10 cycles NFock= 10 Conv=0.70D-08 -V/T= 2.0096 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 35 0.000254338 0.000064404 0.000337878 2 17 0.000967593 0.000048787 -0.000824160 3 17 -0.000080375 0.000565478 0.000452897 4 17 0.000058203 -0.000489298 0.000525081 5 13 0.001419773 0.000162021 0.000031140 6 13 -0.001412894 -0.000166225 -0.000002879 7 17 -0.000939375 -0.000180166 -0.000848993 8 35 -0.000267262 -0.000005002 0.000329035 ------------------------------------------------------------------- Cartesian Forces: Max 0.001419773 RMS 0.000603220 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001193226 RMS 0.000460534 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 Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.42D-04 DEPred=-1.07D-04 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 7.28D-02 DXNew= 9.4709D-01 2.1838D-01 Trust test= 1.33D+00 RLast= 7.28D-02 DXMaxT set to 5.63D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.07122 0.10214 0.11009 0.11817 Eigenvalues --- 0.12511 0.12702 0.13082 0.13419 0.13421 Eigenvalues --- 0.13551 0.13552 0.14177 0.16337 0.17752 Eigenvalues --- 0.19456 0.20742 0.24088 RFO step: Lambda=-2.39611922D-05 EMin= 2.31128951D-03 Quartic linear search produced a step of 0.52226. Iteration 1 RMS(Cart)= 0.01223188 RMS(Int)= 0.00006961 Iteration 2 RMS(Cart)= 0.00007739 RMS(Int)= 0.00002122 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002122 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.29447 0.00042 -0.00362 0.00713 0.00352 4.29799 R2 3.95064 0.00119 0.00541 0.00140 0.00681 3.95745 R3 4.34386 0.00011 -0.00362 0.00179 -0.00182 4.34203 R4 4.34337 0.00012 -0.00355 0.00188 -0.00167 4.34171 R5 4.34354 0.00012 -0.00357 0.00185 -0.00172 4.34182 R6 4.34374 0.00012 -0.00360 0.00182 -0.00178 4.34196 R7 3.95051 0.00119 0.00544 0.00144 0.00688 3.95739 R8 4.29438 0.00042 -0.00354 0.00704 0.00350 4.29788 A1 1.57196 -0.00049 -0.00403 -0.00101 -0.00507 1.56689 A2 1.57194 -0.00049 -0.00403 -0.00101 -0.00507 1.56688 A3 1.56957 0.00049 0.00416 0.00099 0.00510 1.57467 A4 1.90928 0.00047 0.00314 0.00209 0.00519 1.91448 A5 1.93265 -0.00033 -0.00231 -0.00093 -0.00324 1.92942 A6 1.91010 0.00047 0.00309 0.00206 0.00511 1.91521 A7 1.93217 -0.00032 -0.00225 -0.00083 -0.00308 1.92910 A8 2.12883 -0.00049 -0.00350 -0.00233 -0.00582 2.12301 A9 2.12895 -0.00049 -0.00348 -0.00235 -0.00583 2.12312 A10 1.93241 -0.00033 -0.00226 -0.00095 -0.00321 1.92921 A11 1.93179 -0.00032 -0.00224 -0.00086 -0.00310 1.92869 A12 1.90984 0.00047 0.00310 0.00211 0.00518 1.91502 A13 1.90997 0.00047 0.00305 0.00212 0.00515 1.91511 A14 1.56964 0.00049 0.00415 0.00097 0.00508 1.57472 D1 0.00860 0.00031 -0.00746 0.00397 -0.00347 0.00514 D2 -1.92235 -0.00044 -0.01268 0.00113 -0.01159 -1.93394 D3 1.96658 0.00012 -0.00854 0.00333 -0.00521 1.96137 D4 -1.96616 -0.00011 0.00853 -0.00329 0.00524 -1.96092 D5 1.92231 0.00044 0.01264 -0.00105 0.01162 1.93392 D6 -0.00860 -0.00031 0.00746 -0.00397 0.00347 -0.00514 D7 -0.00860 -0.00031 0.00746 -0.00397 0.00346 -0.00514 D8 1.92159 0.00044 0.01273 -0.00110 0.01167 1.93325 D9 -1.96703 -0.00011 0.00859 -0.00324 0.00536 -1.96167 D10 1.96674 0.00011 -0.00855 0.00321 -0.00534 1.96139 D11 -1.92219 -0.00044 -0.01269 0.00107 -0.01165 -1.93383 D12 0.00860 0.00031 -0.00746 0.00397 -0.00347 0.00514 Item Value Threshold Converged? Maximum Force 0.001193 0.000450 NO RMS Force 0.000461 0.000300 NO Maximum Displacement 0.034693 0.001800 NO RMS Displacement 0.012276 0.001200 NO Predicted change in Energy=-3.094318D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 2.659919 1.324710 1.953454 2 17 0 2.583216 1.018076 -1.848732 3 17 0 -0.229980 2.475858 -0.153898 4 17 0 0.135034 -0.749327 0.099614 5 13 0 -1.658427 0.679356 -0.046322 6 13 0 1.563607 1.046279 -0.019732 7 17 0 -2.615105 0.427017 -1.892016 8 35 0 -2.822165 0.700719 1.907620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Cl 3.815301 0.000000 3 Cl 3.757338 3.593280 0.000000 4 Cl 3.756780 3.593517 3.255660 0.000000 5 Al 4.802467 4.621142 2.297706 2.297593 0.000000 6 Al 2.274398 2.094192 2.297532 2.297665 3.242968 7 Cl 6.589338 5.231995 3.592719 3.593556 2.094158 8 Br 5.517673 6.590072 3.757712 3.757199 2.274342 6 7 8 6 Al 0.000000 7 Cl 4.620668 0.000000 8 Br 4.803030 3.815105 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): 0.5373202 0.2517905 0.1961076 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 826.1911465609 Hartrees. Warning! Br atom 1 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.46D-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= -0.000049 0.000207 0.002410 Rot= 1.000000 0.000004 0.000000 0.000002 Ang= 0.00 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -2352.41627855 A.U. after 9 cycles NFock= 9 Conv=0.52D-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 35 0.000050353 0.000015617 0.000022791 2 17 0.000075322 0.000024291 0.000131429 3 17 -0.000019548 0.000106266 0.000123423 4 17 0.000014541 -0.000085742 0.000133337 5 13 -0.000095196 -0.000033667 -0.000272751 6 13 0.000106507 -0.000011898 -0.000280775 7 17 -0.000077502 -0.000006520 0.000122966 8 35 -0.000054476 -0.000008349 0.000019581 ------------------------------------------------------------------- Cartesian Forces: Max 0.000280775 RMS 0.000107739 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000166602 RMS 0.000097590 Search for a local minimum. Step number 5 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.32D-05 DEPred=-3.09D-05 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 3.39D-02 DXNew= 9.4709D-01 1.0167D-01 Trust test= 1.07D+00 RLast= 3.39D-02 DXMaxT set to 5.63D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00233 0.06932 0.10136 0.11003 0.11009 Eigenvalues --- 0.11818 0.12702 0.13073 0.13520 0.13521 Eigenvalues --- 0.13604 0.13605 0.13681 0.16301 0.17718 Eigenvalues --- 0.20182 0.20742 0.25416 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-8.17158877D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.07920 -0.07920 Iteration 1 RMS(Cart)= 0.00143235 RMS(Int)= 0.00000132 Iteration 2 RMS(Cart)= 0.00000090 RMS(Int)= 0.00000105 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.29799 0.00005 0.00028 0.00004 0.00032 4.29831 R2 3.95745 -0.00008 0.00054 -0.00055 -0.00001 3.95744 R3 4.34203 0.00011 -0.00014 0.00098 0.00084 4.34287 R4 4.34171 0.00012 -0.00013 0.00101 0.00088 4.34259 R5 4.34182 0.00012 -0.00014 0.00101 0.00088 4.34270 R6 4.34196 0.00011 -0.00014 0.00098 0.00084 4.34280 R7 3.95739 -0.00007 0.00054 -0.00053 0.00002 3.95740 R8 4.29788 0.00005 0.00028 0.00004 0.00032 4.29820 A1 1.56689 0.00010 -0.00040 0.00043 0.00003 1.56692 A2 1.56688 0.00010 -0.00040 0.00043 0.00003 1.56691 A3 1.57467 -0.00010 0.00040 -0.00044 -0.00004 1.57463 A4 1.91448 0.00017 0.00041 0.00080 0.00121 1.91569 A5 1.92942 -0.00003 -0.00026 -0.00016 -0.00041 1.92900 A6 1.91521 0.00016 0.00040 0.00077 0.00118 1.91639 A7 1.92910 -0.00002 -0.00024 -0.00012 -0.00036 1.92873 A8 2.12301 -0.00016 -0.00046 -0.00074 -0.00120 2.12181 A9 2.12312 -0.00016 -0.00046 -0.00075 -0.00121 2.12191 A10 1.92921 -0.00003 -0.00025 -0.00018 -0.00043 1.92877 A11 1.92869 -0.00002 -0.00025 -0.00014 -0.00038 1.92831 A12 1.91502 0.00017 0.00041 0.00081 0.00122 1.91624 A13 1.91511 0.00017 0.00041 0.00081 0.00122 1.91633 A14 1.57472 -0.00010 0.00040 -0.00044 -0.00004 1.57468 D1 0.00514 0.00008 -0.00027 0.00219 0.00192 0.00705 D2 -1.93394 -0.00008 -0.00092 0.00142 0.00050 -1.93344 D3 1.96137 0.00002 -0.00041 0.00186 0.00145 1.96282 D4 -1.96092 -0.00001 0.00042 -0.00183 -0.00142 -1.96234 D5 1.93392 0.00008 0.00092 -0.00137 -0.00045 1.93348 D6 -0.00514 -0.00008 0.00027 -0.00219 -0.00192 -0.00705 D7 -0.00514 -0.00008 0.00027 -0.00219 -0.00192 -0.00705 D8 1.93325 0.00008 0.00092 -0.00139 -0.00046 1.93279 D9 -1.96167 -0.00001 0.00042 -0.00182 -0.00140 -1.96306 D10 1.96139 0.00001 -0.00042 0.00180 0.00137 1.96277 D11 -1.93383 -0.00008 -0.00092 0.00137 0.00045 -1.93339 D12 0.00514 0.00008 -0.00027 0.00219 0.00192 0.00705 Item Value Threshold Converged? Maximum Force 0.000167 0.000450 YES RMS Force 0.000098 0.000300 YES Maximum Displacement 0.003543 0.001800 NO RMS Displacement 0.001432 0.001200 NO Predicted change in Energy=-1.106970D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 2.661794 1.324841 1.952276 2 17 0 2.584426 1.018225 -1.848753 3 17 0 -0.230049 2.476265 -0.152185 4 17 0 0.135044 -0.749497 0.101311 5 13 0 -1.658760 0.679277 -0.046799 6 13 0 1.563959 1.046258 -0.020235 7 17 0 -2.616284 0.426864 -1.892056 8 35 0 -2.824031 0.700453 1.906429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Cl 3.814160 0.000000 3 Cl 3.757297 3.595204 0.000000 4 Cl 3.756782 3.595422 3.256239 0.000000 5 Al 4.804190 4.622396 2.298149 2.298057 0.000000 6 Al 2.274566 2.094186 2.297998 2.298109 3.243655 7 Cl 6.591157 5.234402 3.594622 3.595434 2.094167 8 Br 5.521435 6.591948 3.757678 3.757251 2.274512 6 7 8 6 Al 0.000000 7 Cl 4.621882 0.000000 8 Br 4.804797 3.813986 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): 0.5376415 0.2515141 0.1959927 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 826.0104770857 Hartrees. Warning! Br atom 1 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.47D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000001 -0.000026 -0.000441 Rot= 1.000000 0.000001 0.000000 0.000001 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) = -2352.41628011 A.U. after 7 cycles NFock= 7 Conv=0.36D-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 35 0.000024086 0.000010587 0.000005734 2 17 0.000004129 0.000015051 0.000118336 3 17 -0.000002687 -0.000025242 0.000054272 4 17 0.000000935 0.000033012 0.000046765 5 13 -0.000080674 -0.000023692 -0.000169106 6 13 0.000085594 -0.000003306 -0.000172883 7 17 -0.000004846 0.000001171 0.000114744 8 35 -0.000026537 -0.000007581 0.000002138 ------------------------------------------------------------------- Cartesian Forces: Max 0.000172883 RMS 0.000067296 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000100800 RMS 0.000057579 Search for a local minimum. Step number 6 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.56D-06 DEPred=-1.11D-06 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 6.00D-03 DXNew= 9.4709D-01 1.8000D-02 Trust test= 1.41D+00 RLast= 6.00D-03 DXMaxT set to 5.63D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00233 0.06291 0.08413 0.10134 0.11009 Eigenvalues --- 0.11818 0.12700 0.13072 0.13527 0.13528 Eigenvalues --- 0.13601 0.13603 0.13674 0.16227 0.17715 Eigenvalues --- 0.20488 0.20742 0.22828 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-3.20999436D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.88692 -0.94371 0.05679 Iteration 1 RMS(Cart)= 0.00121672 RMS(Int)= 0.00000090 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.29831 0.00002 0.00008 0.00018 0.00026 4.29856 R2 3.95744 -0.00010 -0.00040 -0.00024 -0.00064 3.95680 R3 4.34287 0.00003 0.00085 -0.00038 0.00046 4.34334 R4 4.34259 0.00003 0.00088 -0.00037 0.00051 4.34310 R5 4.34270 0.00003 0.00088 -0.00036 0.00051 4.34321 R6 4.34280 0.00003 0.00085 -0.00038 0.00047 4.34326 R7 3.95740 -0.00010 -0.00038 -0.00025 -0.00062 3.95678 R8 4.29820 0.00002 0.00009 0.00016 0.00024 4.29845 A1 1.56692 0.00010 0.00031 0.00023 0.00054 1.56746 A2 1.56691 0.00010 0.00031 0.00023 0.00054 1.56745 A3 1.57463 -0.00010 -0.00032 -0.00022 -0.00055 1.57408 A4 1.91569 0.00008 0.00078 0.00029 0.00107 1.91675 A5 1.92900 0.00001 -0.00018 -0.00002 -0.00020 1.92880 A6 1.91639 0.00008 0.00075 0.00026 0.00102 1.91741 A7 1.92873 0.00001 -0.00015 -0.00001 -0.00015 1.92858 A8 2.12181 -0.00008 -0.00073 -0.00027 -0.00100 2.12081 A9 2.12191 -0.00008 -0.00074 -0.00027 -0.00101 2.12090 A10 1.92877 0.00000 -0.00020 -0.00003 -0.00023 1.92854 A11 1.92831 0.00001 -0.00017 -0.00002 -0.00018 1.92813 A12 1.91624 0.00008 0.00079 0.00029 0.00108 1.91732 A13 1.91633 0.00008 0.00079 0.00028 0.00107 1.91741 A14 1.57468 -0.00010 -0.00032 -0.00022 -0.00055 1.57413 D1 0.00705 0.00003 0.00190 -0.00115 0.00075 0.00780 D2 -1.93344 -0.00003 0.00110 -0.00138 -0.00028 -1.93372 D3 1.96282 0.00000 0.00158 -0.00125 0.00033 1.96314 D4 -1.96234 0.00000 -0.00155 0.00126 -0.00029 -1.96263 D5 1.93348 0.00003 -0.00106 0.00140 0.00035 1.93382 D6 -0.00705 -0.00003 -0.00190 0.00115 -0.00075 -0.00780 D7 -0.00705 -0.00003 -0.00190 0.00115 -0.00075 -0.00780 D8 1.93279 0.00003 -0.00107 0.00140 0.00033 1.93312 D9 -1.96306 0.00000 -0.00154 0.00126 -0.00028 -1.96335 D10 1.96277 0.00000 0.00152 -0.00127 0.00025 1.96302 D11 -1.93339 -0.00003 0.00106 -0.00141 -0.00035 -1.93374 D12 0.00705 0.00003 0.00190 -0.00115 0.00075 0.00780 Item Value Threshold Converged? Maximum Force 0.000101 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.004107 0.001800 NO RMS Displacement 0.001216 0.001200 NO Predicted change in Energy=-4.936800D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 2.662624 1.324906 1.951774 2 17 0 2.586599 1.018537 -1.848050 3 17 0 -0.230032 2.476023 -0.151796 4 17 0 0.135013 -0.749222 0.101590 5 13 0 -1.659376 0.679172 -0.047308 6 13 0 1.564589 1.046267 -0.020774 7 17 0 -2.618437 0.426649 -1.891377 8 35 0 -2.824881 0.700353 1.905929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Cl 3.812912 0.000000 3 Cl 3.757331 3.596520 0.000000 4 Cl 3.756861 3.596713 3.255713 0.000000 5 Al 4.805516 4.624516 2.298394 2.298328 0.000000 6 Al 2.274702 2.093850 2.298268 2.298357 3.244906 7 Cl 6.592897 5.238761 3.595909 3.596676 2.093838 8 Br 5.523122 6.593763 3.757722 3.757376 2.274639 6 7 8 6 Al 0.000000 7 Cl 4.623937 0.000000 8 Br 4.806172 3.812750 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): 0.5379344 0.2513161 0.1959022 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 825.8891921717 Hartrees. Warning! Br atom 1 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.48D-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= -0.000006 -0.000005 -0.000155 Rot= 1.000000 0.000001 0.000000 0.000001 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) = -2352.41628070 A.U. after 7 cycles NFock= 7 Conv=0.21D-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 35 0.000002084 0.000006517 -0.000005882 2 17 0.000000740 0.000006458 0.000013785 3 17 0.000001673 -0.000047559 0.000000761 4 17 -0.000001047 0.000046981 -0.000007172 5 13 -0.000006620 -0.000002924 -0.000002018 6 13 0.000005827 0.000002931 -0.000002782 7 17 0.000001534 -0.000005752 0.000011033 8 35 -0.000004191 -0.000006652 -0.000007725 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047559 RMS 0.000014754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000039727 RMS 0.000016045 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -5.90D-07 DEPred=-4.94D-07 R= 1.20D+00 Trust test= 1.20D+00 RLast= 3.57D-03 DXMaxT set to 5.63D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00238 0.06149 0.08403 0.10139 0.11009 Eigenvalues --- 0.11819 0.12698 0.13073 0.13525 0.13527 Eigenvalues --- 0.13592 0.13594 0.13709 0.15899 0.17496 Eigenvalues --- 0.17716 0.20741 0.21095 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-2.11297444D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.41101 -0.70344 0.29845 -0.00602 Iteration 1 RMS(Cart)= 0.00041135 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.29856 0.00000 0.00003 -0.00005 -0.00002 4.29854 R2 3.95680 -0.00001 -0.00022 0.00012 -0.00010 3.95671 R3 4.34334 -0.00001 -0.00006 0.00000 -0.00007 4.34327 R4 4.34310 -0.00001 -0.00006 0.00000 -0.00006 4.34304 R5 4.34321 -0.00001 -0.00006 0.00000 -0.00005 4.34316 R6 4.34326 -0.00001 -0.00006 -0.00001 -0.00007 4.34319 R7 3.95678 -0.00001 -0.00022 0.00013 -0.00009 3.95669 R8 4.29845 0.00000 0.00003 -0.00004 -0.00002 4.29843 A1 1.56746 0.00004 0.00019 0.00009 0.00028 1.56774 A2 1.56745 0.00004 0.00018 0.00009 0.00028 1.56773 A3 1.57408 -0.00004 -0.00018 -0.00009 -0.00028 1.57381 A4 1.91675 0.00001 0.00012 0.00001 0.00013 1.91688 A5 1.92880 0.00001 0.00002 0.00005 0.00007 1.92887 A6 1.91741 0.00001 0.00010 0.00000 0.00010 1.91751 A7 1.92858 0.00001 0.00002 0.00005 0.00007 1.92865 A8 2.12081 -0.00001 -0.00010 -0.00003 -0.00013 2.12068 A9 2.12090 -0.00001 -0.00010 -0.00004 -0.00014 2.12076 A10 1.92854 0.00001 0.00001 0.00004 0.00006 1.92860 A11 1.92813 0.00001 0.00002 0.00005 0.00007 1.92820 A12 1.91732 0.00001 0.00012 0.00001 0.00013 1.91744 A13 1.91741 0.00001 0.00012 0.00001 0.00013 1.91754 A14 1.57413 -0.00004 -0.00018 -0.00009 -0.00027 1.57385 D1 0.00780 0.00000 -0.00027 0.00003 -0.00025 0.00755 D2 -1.93372 0.00000 -0.00033 0.00006 -0.00027 -1.93399 D3 1.96314 0.00000 -0.00032 0.00005 -0.00027 1.96287 D4 -1.96263 0.00000 0.00032 -0.00005 0.00027 -1.96236 D5 1.93382 0.00000 0.00034 -0.00005 0.00030 1.93412 D6 -0.00780 0.00000 0.00027 -0.00003 0.00025 -0.00755 D7 -0.00780 0.00000 0.00027 -0.00003 0.00025 -0.00755 D8 1.93312 0.00000 0.00034 -0.00005 0.00029 1.93341 D9 -1.96335 0.00000 0.00032 -0.00005 0.00027 -1.96308 D10 1.96302 0.00000 -0.00033 0.00004 -0.00029 1.96273 D11 -1.93374 0.00000 -0.00034 0.00005 -0.00030 -1.93403 D12 0.00780 0.00000 -0.00027 0.00003 -0.00025 0.00755 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.001320 0.001800 YES RMS Displacement 0.000411 0.001200 YES Predicted change in Energy=-2.520994D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,6) 2.2747 -DE/DX = 0.0 ! ! R2 R(2,6) 2.0938 -DE/DX = 0.0 ! ! R3 R(3,5) 2.2984 -DE/DX = 0.0 ! ! R4 R(3,6) 2.2983 -DE/DX = 0.0 ! ! R5 R(4,5) 2.2983 -DE/DX = 0.0 ! ! R6 R(4,6) 2.2984 -DE/DX = 0.0 ! ! R7 R(5,7) 2.0938 -DE/DX = 0.0 ! ! R8 R(5,8) 2.2746 -DE/DX = 0.0 ! ! A1 A(5,3,6) 89.8089 -DE/DX = 0.0 ! ! A2 A(5,4,6) 89.8083 -DE/DX = 0.0 ! ! A3 A(3,5,4) 90.1884 -DE/DX = 0.0 ! ! A4 A(3,5,7) 109.8219 -DE/DX = 0.0 ! ! A5 A(3,5,8) 110.5123 -DE/DX = 0.0 ! ! A6 A(4,5,7) 109.8593 -DE/DX = 0.0 ! ! A7 A(4,5,8) 110.4994 -DE/DX = 0.0 ! ! A8 A(7,5,8) 121.5133 -DE/DX = 0.0 ! ! A9 A(1,6,2) 121.5185 -DE/DX = 0.0 ! ! A10 A(1,6,3) 110.4974 -DE/DX = 0.0 ! ! A11 A(1,6,4) 110.4735 -DE/DX = 0.0 ! ! A12 A(2,6,3) 109.8541 -DE/DX = 0.0 ! ! A13 A(2,6,4) 109.8595 -DE/DX = 0.0 ! ! A14 A(3,6,4) 90.1909 -DE/DX = 0.0 ! ! D1 D(6,3,5,4) 0.447 -DE/DX = 0.0 ! ! D2 D(6,3,5,7) -110.7942 -DE/DX = 0.0 ! ! D3 D(6,3,5,8) 112.4798 -DE/DX = 0.0 ! ! D4 D(5,3,6,1) -112.4505 -DE/DX = 0.0 ! ! D5 D(5,3,6,2) 110.7999 -DE/DX = 0.0 ! ! D6 D(5,3,6,4) -0.447 -DE/DX = 0.0 ! ! D7 D(6,4,5,3) -0.447 -DE/DX = 0.0 ! ! D8 D(6,4,5,7) 110.7594 -DE/DX = 0.0 ! ! D9 D(6,4,5,8) -112.4916 -DE/DX = 0.0 ! ! D10 D(5,4,6,1) 112.4726 -DE/DX = 0.0 ! ! D11 D(5,4,6,2) -110.7949 -DE/DX = 0.0 ! ! D12 D(5,4,6,3) 0.447 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 2.662624 1.324906 1.951774 2 17 0 2.586599 1.018537 -1.848050 3 17 0 -0.230032 2.476023 -0.151796 4 17 0 0.135013 -0.749222 0.101590 5 13 0 -1.659376 0.679172 -0.047308 6 13 0 1.564589 1.046267 -0.020774 7 17 0 -2.618437 0.426649 -1.891377 8 35 0 -2.824881 0.700353 1.905929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Cl 3.812912 0.000000 3 Cl 3.757331 3.596520 0.000000 4 Cl 3.756861 3.596713 3.255713 0.000000 5 Al 4.805516 4.624516 2.298394 2.298328 0.000000 6 Al 2.274702 2.093850 2.298268 2.298357 3.244906 7 Cl 6.592897 5.238761 3.595909 3.596676 2.093838 8 Br 5.523122 6.593763 3.757722 3.757376 2.274639 6 7 8 6 Al 0.000000 7 Cl 4.623937 0.000000 8 Br 4.806172 3.812750 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): 0.5379344 0.2513161 0.1959022 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.59184-101.59182-101.53728-101.53726 -56.16350 Alpha occ. eigenvalues -- -56.16348 -9.52755 -9.52750 -9.47103 -9.47100 Alpha occ. eigenvalues -- -7.28553 -7.28551 -7.28465 -7.28464 -7.28122 Alpha occ. eigenvalues -- -7.28118 -7.23065 -7.23063 -7.22599 -7.22597 Alpha occ. eigenvalues -- -7.22578 -7.22575 -4.25133 -4.25132 -2.80532 Alpha occ. eigenvalues -- -2.80532 -2.80453 -2.80450 -2.80282 -2.80281 Alpha occ. eigenvalues -- -0.91061 -0.88775 -0.83722 -0.83566 -0.78015 Alpha occ. eigenvalues -- -0.77941 -0.51116 -0.50847 -0.46388 -0.43576 Alpha occ. eigenvalues -- -0.42581 -0.41243 -0.41199 -0.40141 -0.38668 Alpha occ. eigenvalues -- -0.37257 -0.35485 -0.35259 -0.35065 -0.34942 Alpha occ. eigenvalues -- -0.32292 -0.32276 -0.31973 -0.31904 Alpha virt. eigenvalues -- -0.06382 -0.04775 -0.03203 0.01410 0.01938 Alpha virt. eigenvalues -- 0.02806 0.03028 0.05140 0.08364 0.11544 Alpha virt. eigenvalues -- 0.13388 0.14623 0.14933 0.17126 0.18199 Alpha virt. eigenvalues -- 0.19684 0.27896 0.32834 0.32997 0.33492 Alpha virt. eigenvalues -- 0.33676 0.34867 0.37527 0.37704 0.37833 Alpha virt. eigenvalues -- 0.40929 0.43216 0.43770 0.47850 0.47933 Alpha virt. eigenvalues -- 0.50577 0.51286 0.52097 0.53700 0.54148 Alpha virt. eigenvalues -- 0.54401 0.55278 0.55289 0.58694 0.61770 Alpha virt. eigenvalues -- 0.61987 0.63118 0.64137 0.65058 0.65094 Alpha virt. eigenvalues -- 0.66708 0.69184 0.74037 0.79889 0.80705 Alpha virt. eigenvalues -- 0.81565 0.84438 0.84527 0.85541 0.85673 Alpha virt. eigenvalues -- 0.85766 0.86033 0.89698 0.95225 0.95321 Alpha virt. eigenvalues -- 0.97356 0.97535 1.05743 1.06510 1.09192 Alpha virt. eigenvalues -- 1.14451 1.25499 1.25845 19.15967 19.51585 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Br 6.755353 -0.017267 -0.018090 -0.018110 -0.002305 0.449341 2 Cl -0.017267 16.823513 -0.018409 -0.018397 -0.004535 0.420063 3 Cl -0.018090 -0.018409 16.884210 -0.049934 0.198956 0.199039 4 Cl -0.018110 -0.018397 -0.049934 16.884218 0.199019 0.198969 5 Al -0.002305 -0.004535 0.198956 0.199019 11.290145 -0.043836 6 Al 0.449341 0.420063 0.199039 0.198969 -0.043836 11.290100 7 Cl -0.000003 0.000022 -0.018441 -0.018409 0.420055 -0.004516 8 Br 0.000004 -0.000003 -0.018065 -0.018084 0.449369 -0.002329 7 8 1 Br -0.000003 0.000004 2 Cl 0.000022 -0.000003 3 Cl -0.018441 -0.018065 4 Cl -0.018409 -0.018084 5 Al 0.420055 0.449369 6 Al -0.004516 -0.002329 7 Cl 16.823564 -0.017271 8 Br -0.017271 6.755223 Mulliken charges: 1 1 Br -0.148923 2 Cl -0.184989 3 Cl -0.159268 4 Cl -0.159273 5 Al 0.493131 6 Al 0.493168 7 Cl -0.185001 8 Br -0.148844 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Br -0.148923 2 Cl -0.184989 3 Cl -0.159268 4 Cl -0.159273 5 Al 0.493131 6 Al 0.493168 7 Cl -0.185001 8 Br -0.148844 Electronic spatial extent (au): = 2914.8907 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0025 Y= -0.0132 Z= -0.1692 Tot= 0.1697 Quadrupole moment (field-independent basis, Debye-Ang): XX= -116.6852 YY= -103.1764 ZZ= -114.5851 XY= -1.5479 XZ= 0.0881 YZ= -1.0517 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2030 YY= 8.3058 ZZ= -3.1029 XY= -1.5479 XZ= 0.0881 YZ= -1.0517 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 17.4101 YYY= -270.3672 ZZZ= -31.3979 XYY= 2.4445 XXY= -101.7341 XXZ= -11.9676 XZZ= 5.6386 YZZ= -99.8557 YYZ= -12.8145 XYZ= 0.0187 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3063.5947 YYYY= -1029.6771 ZZZZ= -1351.8468 XXXY= -138.6893 XXXZ= -0.2268 YYYX= -124.1975 YYYZ= -65.7385 ZZZX= -2.5066 ZZZY= -58.1505 XXYY= -665.0385 XXZZ= -750.2121 YYZZ= -413.5900 XXYZ= -24.6546 YYXZ= -0.9012 ZZXY= -43.8746 N-N= 8.258891921717D+02 E-N=-7.235203653077D+03 KE= 2.329922298147D+03 1\1\GINC-CX1-14-33-2\FOpt\RB3LYP\Gen\Al2Br2Cl4\SCAN-USER-1\25-Jan-2014 \0\\# opt b3lyp/gen nosymm geom=connectivity pseudo=read gfinput\\Al2C l4Br2_3_Gen\\0,1\Br,2.6626241584,1.324905819,1.9517739703\Cl,2.5865991 366,1.0185373629,-1.8480495824\Cl,-0.2300318538,2.476023394,-0.1517957 654\Cl,0.1350127503,-0.7492218295,0.1015901971\Al,-1.6593759863,0.6791 724225,-0.0473079082\Al,1.5645892779,1.0462671371,-0.0207744383\Cl,-2. 6184374811,0.4266486813,-1.8913772269\Br,-2.824881002,0.7003530128,1.9 059287539\\Version=ES64L-G09RevD.01\HF=-2352.4162807\RMSD=2.110e-09\RM SF=1.475e-05\Dipole=0.0010015,-0.0051812,-0.0665563\Quadrupole=-3.8682 789,6.1751915,-2.3069126,-1.1508223,0.065472,-0.7819261\PG=C01 [X(Al2B r2Cl4)]\\@ Mondays are the potholes in the road of life. -- Tom Wilson Job cpu time: 0 days 0 hours 5 minutes 4.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Jan 25 17:25:19 2014.