Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/86332/Gau-24427.inp" -scrdir="/home/scan-user-1/run/86332/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 24428. 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.6341180.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; -------------- A2Cl4Br2_2_Gen -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Br -2.942 -0.94158 -0.90079 Br -0.15049 -0.0842 1.61201 Cl -2.75563 2.44291 0.80305 Cl 2.54113 2.36038 0.76452 Cl 2.52088 -0.89299 -0.87013 Al 1.49181 0.71291 0.00187 Al -1.80461 0.74552 0.0165 Cl -0.14865 1.43863 -1.42708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 2.2319 estimate D2E/DX2 ! ! R2 R(2,6) 2.4341 estimate D2E/DX2 ! ! R3 R(2,7) 2.4434 estimate D2E/DX2 ! ! R4 R(3,7) 2.0986 estimate D2E/DX2 ! ! R5 R(4,6) 2.0969 estimate D2E/DX2 ! ! R6 R(5,6) 2.0972 estimate D2E/DX2 ! ! R7 R(6,8) 2.2934 estimate D2E/DX2 ! ! R8 R(7,8) 2.3036 estimate D2E/DX2 ! ! A1 A(6,2,7) 85.044 estimate D2E/DX2 ! ! A2 A(2,6,4) 110.7525 estimate D2E/DX2 ! ! A3 A(2,6,5) 110.8144 estimate D2E/DX2 ! ! A4 A(2,6,8) 91.9007 estimate D2E/DX2 ! ! A5 A(4,6,5) 120.4843 estimate D2E/DX2 ! ! A6 A(4,6,8) 109.6299 estimate D2E/DX2 ! ! A7 A(5,6,8) 109.5255 estimate D2E/DX2 ! ! A8 A(1,7,2) 110.8961 estimate D2E/DX2 ! ! A9 A(1,7,3) 122.3085 estimate D2E/DX2 ! ! A10 A(1,7,8) 109.6471 estimate D2E/DX2 ! ! A11 A(2,7,3) 109.6758 estimate D2E/DX2 ! ! A12 A(2,7,8) 91.4169 estimate D2E/DX2 ! ! A13 A(3,7,8) 108.4983 estimate D2E/DX2 ! ! A14 A(6,8,7) 91.6351 estimate D2E/DX2 ! ! D1 D(7,2,6,4) 111.41 estimate D2E/DX2 ! ! D2 D(7,2,6,5) -112.1692 estimate D2E/DX2 ! ! D3 D(7,2,6,8) -0.4304 estimate D2E/DX2 ! ! D4 D(6,2,7,1) 112.1101 estimate D2E/DX2 ! ! D5 D(6,2,7,3) -109.8082 estimate D2E/DX2 ! ! D6 D(6,2,7,8) 0.4284 estimate D2E/DX2 ! ! D7 D(2,6,8,7) 0.455 estimate D2E/DX2 ! ! D8 D(4,6,8,7) -112.3899 estimate D2E/DX2 ! ! D9 D(5,6,8,7) 113.3473 estimate D2E/DX2 ! ! D10 D(1,7,8,6) -113.2627 estimate D2E/DX2 ! ! D11 D(2,7,8,6) -0.4532 estimate D2E/DX2 ! ! D12 D(3,7,8,6) 110.8575 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 -2.941999 -0.941576 -0.900788 2 35 0 -0.150488 -0.084201 1.612009 3 17 0 -2.755632 2.442906 0.803049 4 17 0 2.541126 2.360376 0.764517 5 17 0 2.520875 -0.892987 -0.870126 6 13 0 1.491814 0.712910 0.001871 7 13 0 -1.804605 0.745523 0.016496 8 17 0 -0.148645 1.438634 -1.427075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 3.852502 0.000000 3 Cl 3.793746 3.718529 0.000000 4 Cl 6.613682 3.733495 5.297541 0.000000 5 Cl 5.463176 3.735145 6.462911 3.640994 0.000000 6 Al 4.817760 2.434150 4.655703 2.096862 2.097201 7 Al 2.231900 2.443401 2.098625 4.696026 4.709627 8 Cl 3.707453 3.399274 3.574688 3.589924 3.587894 6 7 8 6 Al 0.000000 7 Al 3.296613 0.000000 8 Cl 2.293397 2.303585 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): 0.5626765 0.2751183 0.2428963 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 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 3 17 No pseudopotential on this center. 4 17 No pseudopotential on this center. 5 17 No pseudopotential on this center. 6 13 No pseudopotential on this center. 7 13 No pseudopotential on this center. 8 17 No pseudopotential on this center. ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 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 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 **** 3 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.1398310000D+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 0.1398310000D+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 **** 8 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 795.1599300514 Hartrees. Warning! Br atom 1 may be hypervalent but has no d functions. Warning! Br atom 2 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= 694 LenP2D= 4128. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.36D-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) = -2352.40998761 A.U. after 12 cycles NFock= 12 Conv=0.85D-08 -V/T= 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.59005-101.53573-101.53450-101.53438 -56.15851 Alpha occ. eigenvalues -- -56.15804 -9.52582 -9.46945 -9.46825 -9.46812 Alpha occ. eigenvalues -- -7.28382 -7.28295 -7.27948 -7.22907 -7.22787 Alpha occ. eigenvalues -- -7.22774 -7.22441 -7.22422 -7.22322 -7.22308 Alpha occ. eigenvalues -- -7.22302 -7.22288 -4.24836 -4.24692 -2.80218 Alpha occ. eigenvalues -- -2.80155 -2.80107 -2.80020 -2.79966 -2.79815 Alpha occ. eigenvalues -- -0.90046 -0.84533 -0.83730 -0.83120 -0.82842 Alpha occ. eigenvalues -- -0.78578 -0.50547 -0.49898 -0.44945 -0.43111 Alpha occ. eigenvalues -- -0.42690 -0.40592 -0.39765 -0.39571 -0.38784 Alpha occ. eigenvalues -- -0.36890 -0.35678 -0.35503 -0.34966 -0.34721 Alpha occ. eigenvalues -- -0.34235 -0.33681 -0.32594 -0.32223 Alpha virt. eigenvalues -- -0.06073 -0.04855 -0.02721 0.01474 0.02106 Alpha virt. eigenvalues -- 0.03099 0.03360 0.05204 0.08703 0.11592 Alpha virt. eigenvalues -- 0.13634 0.14811 0.15578 0.17518 0.18261 Alpha virt. eigenvalues -- 0.20669 0.29469 0.32656 0.33329 0.33726 Alpha virt. eigenvalues -- 0.33850 0.34516 0.36151 0.39384 0.39622 Alpha virt. eigenvalues -- 0.43084 0.43177 0.43524 0.46798 0.47256 Alpha virt. eigenvalues -- 0.49653 0.50890 0.52130 0.53632 0.54004 Alpha virt. eigenvalues -- 0.56387 0.57172 0.58764 0.59619 0.61185 Alpha virt. eigenvalues -- 0.61900 0.63188 0.64414 0.64862 0.65751 Alpha virt. eigenvalues -- 0.67076 0.69660 0.74447 0.81228 0.82936 Alpha virt. eigenvalues -- 0.84066 0.85306 0.85442 0.85664 0.85732 Alpha virt. eigenvalues -- 0.86214 0.87329 0.91662 0.92958 0.94040 Alpha virt. eigenvalues -- 0.96347 0.97594 1.01200 1.05603 1.09631 Alpha virt. eigenvalues -- 1.23001 1.24749 1.27797 19.32899 19.66178 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Br 6.725568 -0.020170 -0.017433 -0.000003 0.000018 -0.001917 2 Br -0.020170 6.760019 -0.019135 -0.018291 -0.018301 0.227355 3 Cl -0.017433 -0.019135 16.836875 0.000048 -0.000002 -0.005198 4 Cl -0.000003 -0.018291 0.000048 16.829527 -0.018336 0.419305 5 Cl 0.000018 -0.018301 -0.000002 -0.018336 16.830616 0.418120 6 Al -0.001917 0.227355 -0.005198 0.419305 0.418120 11.296046 7 Al 0.459630 0.223154 0.414906 -0.004545 -0.004376 -0.044520 8 Cl -0.019893 -0.049652 -0.019499 -0.018615 -0.018814 0.200148 7 8 1 Br 0.459630 -0.019893 2 Br 0.223154 -0.049652 3 Cl 0.414906 -0.019499 4 Cl -0.004545 -0.018615 5 Cl -0.004376 -0.018814 6 Al -0.044520 0.200148 7 Al 11.317294 0.192756 8 Cl 0.192756 16.890576 Mulliken charges: 1 1 Br -0.125800 2 Br -0.084979 3 Cl -0.190561 4 Cl -0.189090 5 Cl -0.188924 6 Al 0.490661 7 Al 0.445700 8 Cl -0.157007 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Br -0.125800 2 Br -0.084979 3 Cl -0.190561 4 Cl -0.189090 5 Cl -0.188924 6 Al 0.490661 7 Al 0.445700 8 Cl -0.157007 Electronic spatial extent (au): = 3235.6404 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2087 Y= -0.1988 Z= 0.1370 Tot= 0.3191 Quadrupole moment (field-independent basis, Debye-Ang): XX= -116.3663 YY= -112.3329 ZZ= -105.2529 XY= 0.1355 XZ= 0.1227 YZ= -4.4326 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.0489 YY= -1.0156 ZZ= 6.0645 XY= 0.1355 XZ= 0.1227 YZ= -4.4326 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 75.9152 YYY= -224.1471 ZZZ= -5.5262 XYY= 24.9173 XXY= -79.0184 XXZ= -0.5396 XZZ= 23.9016 YZZ= -69.5680 YYZ= -8.7894 XYZ= 0.4330 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3007.1737 YYYY= -1416.6721 ZZZZ= -746.1337 XXXY= 10.6515 XXXZ= -23.0978 YYYX= 9.7170 YYYZ= -134.5128 ZZZX= -23.8924 ZZZY= -137.3776 XXYY= -747.0982 XXZZ= -601.8365 YYZZ= -354.3690 XXYZ= -62.4028 YYXZ= -5.1247 ZZXY= 2.3532 N-N= 7.951599300514D+02 E-N=-7.174536237194D+03 KE= 2.329963579557D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 694 LenP2D= 4128. 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 -0.006814795 -0.009244107 -0.004839622 2 35 0.000137084 -0.003930652 0.007913777 3 17 -0.000103946 -0.000862052 -0.000142655 4 17 -0.000608296 -0.000393690 0.000126052 5 17 -0.000686131 0.000160087 0.000434328 6 13 0.006736926 0.002184005 -0.004451274 7 13 0.001346381 0.012021750 0.000964444 8 17 -0.000007223 0.000064659 -0.000005050 ------------------------------------------------------------------- Cartesian Forces: Max 0.012021750 RMS 0.004342874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012449324 RMS 0.002683664 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 0.08634 0.08815 0.09841 0.12640 Eigenvalues --- 0.13735 0.13854 0.13955 0.13976 0.14757 Eigenvalues --- 0.15285 0.16003 0.16495 0.17697 0.25000 Eigenvalues --- 0.25368 0.25476 0.25502 RFO step: Lambda=-2.14890206D-03 EMin= 2.30128234D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02462828 RMS(Int)= 0.00005703 Iteration 2 RMS(Cart)= 0.00006122 RMS(Int)= 0.00001856 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001856 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.21768 0.01245 0.00000 0.09685 0.09685 4.31453 R2 4.59988 0.00602 0.00000 0.06816 0.06817 4.66805 R3 4.61736 0.00620 0.00000 0.06962 0.06963 4.68699 R4 3.96583 -0.00070 0.00000 -0.00275 -0.00275 3.96308 R5 3.96249 -0.00057 0.00000 -0.00221 -0.00221 3.96029 R6 3.96313 -0.00064 0.00000 -0.00249 -0.00249 3.96065 R7 4.33389 0.00093 0.00000 0.00964 0.00962 4.34352 R8 4.35314 0.00094 0.00000 0.00897 0.00896 4.36210 A1 1.48430 -0.00015 0.00000 -0.00878 -0.00873 1.47557 A2 1.93300 -0.00042 0.00000 -0.00321 -0.00322 1.92977 A3 1.93408 -0.00049 0.00000 -0.00400 -0.00399 1.93009 A4 1.60397 -0.00097 0.00000 -0.00379 -0.00379 1.60018 A5 2.10285 0.00079 0.00000 0.00523 0.00522 2.10806 A6 1.91340 0.00032 0.00000 0.00192 0.00191 1.91532 A7 1.91158 0.00035 0.00000 0.00169 0.00166 1.91324 A8 1.93550 0.00030 0.00000 0.00099 0.00101 1.93651 A9 2.13469 -0.00099 0.00000 -0.00502 -0.00504 2.12965 A10 1.91370 0.00091 0.00000 0.00525 0.00524 1.91895 A11 1.91420 0.00005 0.00000 -0.00098 -0.00098 1.91322 A12 1.59553 -0.00100 0.00000 -0.00388 -0.00389 1.59164 A13 1.89365 0.00079 0.00000 0.00432 0.00433 1.89798 A14 1.59933 0.00212 0.00000 0.01650 0.01644 1.61578 D1 1.94447 -0.00009 0.00000 0.00310 0.00309 1.94756 D2 -1.95772 0.00017 0.00000 0.00374 0.00372 -1.95400 D3 -0.00751 0.00005 0.00000 0.00322 0.00320 -0.00431 D4 1.95669 0.00057 0.00000 0.00104 0.00105 1.95774 D5 -1.91652 -0.00052 0.00000 -0.00617 -0.00616 -1.92267 D6 0.00748 -0.00005 0.00000 -0.00320 -0.00318 0.00430 D7 0.00794 -0.00004 0.00000 -0.00330 -0.00332 0.00462 D8 -1.96157 0.00074 0.00000 0.00132 0.00132 -1.96026 D9 1.97828 -0.00089 0.00000 -0.00881 -0.00883 1.96946 D10 -1.97681 -0.00005 0.00000 0.00283 0.00286 -1.97395 D11 -0.00791 0.00004 0.00000 0.00329 0.00331 -0.00460 D12 1.93483 -0.00015 0.00000 0.00150 0.00150 1.93633 Item Value Threshold Converged? Maximum Force 0.012449 0.000450 NO RMS Force 0.002684 0.000300 NO Maximum Displacement 0.078964 0.001800 NO RMS Displacement 0.024612 0.001200 NO Predicted change in Energy=-1.095966D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -2.983785 -0.968168 -0.922576 2 35 0 -0.143997 -0.088415 1.641838 3 17 0 -2.770903 2.448334 0.800959 4 17 0 2.565186 2.363988 0.760124 5 17 0 2.530752 -0.892662 -0.874991 6 13 0 1.514145 0.718718 -0.001670 7 13 0 -1.815566 0.754866 0.015073 8 17 0 -0.143386 1.444924 -1.418804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 3.926141 0.000000 3 Cl 3.832543 3.747374 0.000000 4 Cl 6.687737 3.759172 5.336912 0.000000 5 Cl 5.515260 3.759724 6.486803 3.644249 0.000000 6 Al 4.891322 2.470226 4.690141 2.095693 2.095883 7 Al 2.283149 2.480248 2.097170 4.726031 4.732552 8 Cl 3.759936 3.423252 3.583019 3.595660 3.593196 6 7 8 6 Al 0.000000 7 Al 3.329950 0.000000 8 Cl 2.298489 2.308326 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): 0.5545573 0.2690743 0.2382673 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 791.2976056090 Hartrees. Warning! Br atom 1 may be hypervalent but has no d functions. Warning! Br atom 2 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= 694 LenP2D= 4114. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.66D-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= -0.007656 -0.006971 0.002338 Rot= 1.000000 0.000116 0.000140 -0.000086 Ang= 0.02 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) = -2352.41101303 A.U. after 10 cycles NFock= 10 Conv=0.86D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 694 LenP2D= 4114. 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 0.000964244 0.001584862 0.000995172 2 35 -0.000393174 -0.000616789 0.000843148 3 17 0.000002115 -0.000998196 -0.000299626 4 17 -0.000687328 -0.000356584 0.000051123 5 17 -0.000710427 0.000227055 0.000365087 6 13 0.002889556 0.000563377 -0.001359435 7 13 -0.001498958 0.000267060 -0.001522723 8 17 -0.000566026 -0.000670785 0.000927254 ------------------------------------------------------------------- Cartesian Forces: Max 0.002889556 RMS 0.001017304 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002098684 RMS 0.000660576 Search for a local minimum. Step number 2 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.03D-03 DEPred=-1.10D-03 R= 9.36D-01 TightC=F SS= 1.41D+00 RLast= 1.41D-01 DXNew= 5.0454D-01 4.2183D-01 Trust test= 9.36D-01 RLast= 1.41D-01 DXMaxT set to 4.22D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.07577 0.08780 0.09891 0.13515 Eigenvalues --- 0.13774 0.13867 0.13915 0.14265 0.15247 Eigenvalues --- 0.15359 0.16309 0.16666 0.17767 0.24901 Eigenvalues --- 0.25384 0.25477 0.25504 RFO step: Lambda=-9.91078951D-05 EMin= 2.30028564D-03 Quartic linear search produced a step of -0.01556. Iteration 1 RMS(Cart)= 0.00667264 RMS(Int)= 0.00001968 Iteration 2 RMS(Cart)= 0.00002125 RMS(Int)= 0.00000562 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000562 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.31453 -0.00210 -0.00151 -0.01050 -0.01200 4.30252 R2 4.66805 0.00117 -0.00106 0.01758 0.01652 4.68457 R3 4.68699 0.00067 -0.00108 0.01133 0.01024 4.69723 R4 3.96308 -0.00092 0.00004 -0.00373 -0.00369 3.95939 R5 3.96029 -0.00061 0.00003 -0.00247 -0.00244 3.95785 R6 3.96065 -0.00067 0.00004 -0.00274 -0.00270 3.95794 R7 4.34352 0.00010 -0.00015 0.00189 0.00175 4.34526 R8 4.36210 -0.00058 -0.00014 -0.00293 -0.00307 4.35903 A1 1.47557 0.00049 0.00014 0.00026 0.00039 1.47596 A2 1.92977 -0.00028 0.00005 -0.00284 -0.00280 1.92698 A3 1.93009 -0.00044 0.00006 -0.00305 -0.00299 1.92710 A4 1.60018 -0.00093 0.00006 -0.00491 -0.00485 1.59532 A5 2.10806 0.00085 -0.00008 0.00607 0.00598 2.11404 A6 1.91532 0.00021 -0.00003 0.00082 0.00078 1.91609 A7 1.91324 0.00013 -0.00003 0.00108 0.00104 1.91429 A8 1.93651 -0.00015 -0.00002 -0.00191 -0.00192 1.93459 A9 2.12965 -0.00057 0.00008 -0.00315 -0.00308 2.12657 A10 1.91895 0.00026 -0.00008 0.00121 0.00113 1.92007 A11 1.91322 0.00032 0.00002 0.00144 0.00145 1.91467 A12 1.59164 -0.00066 0.00006 -0.00234 -0.00229 1.58935 A13 1.89798 0.00081 -0.00007 0.00526 0.00519 1.90317 A14 1.61578 0.00109 -0.00026 0.00701 0.00677 1.62254 D1 1.94756 -0.00033 -0.00005 0.00086 0.00081 1.94838 D2 -1.95400 0.00021 -0.00006 0.00395 0.00388 -1.95012 D3 -0.00431 -0.00012 -0.00005 0.00253 0.00248 -0.00184 D4 1.95774 0.00010 -0.00002 -0.00252 -0.00254 1.95520 D5 -1.92267 -0.00054 0.00010 -0.00747 -0.00737 -1.93004 D6 0.00430 0.00012 0.00005 -0.00252 -0.00246 0.00183 D7 0.00462 0.00013 0.00005 -0.00270 -0.00265 0.00197 D8 -1.96026 0.00076 -0.00002 0.00219 0.00217 -1.95808 D9 1.96946 -0.00069 0.00014 -0.00774 -0.00761 1.96185 D10 -1.97395 0.00025 -0.00004 0.00547 0.00543 -1.96852 D11 -0.00460 -0.00013 -0.00005 0.00268 0.00263 -0.00197 D12 1.93633 0.00010 -0.00002 0.00415 0.00413 1.94045 Item Value Threshold Converged? Maximum Force 0.002099 0.000450 NO RMS Force 0.000661 0.000300 NO Maximum Displacement 0.023788 0.001800 NO RMS Displacement 0.006665 0.001200 NO Predicted change in Energy=-5.003480D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -2.978675 -0.964511 -0.920757 2 35 0 -0.143976 -0.086285 1.644969 3 17 0 -2.783491 2.443058 0.799082 4 17 0 2.571063 2.362729 0.759800 5 17 0 2.527620 -0.897371 -0.876706 6 13 0 1.521473 0.719547 -0.004941 7 13 0 -1.818450 0.757523 0.013202 8 17 0 -0.143118 1.446895 -1.414696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 3.922977 0.000000 3 Cl 3.821972 3.752351 0.000000 4 Cl 6.685387 3.761999 5.355301 0.000000 5 Cl 5.506881 3.762199 6.494201 3.648054 0.000000 6 Al 4.891432 2.478969 4.706343 2.094401 2.094453 7 Al 2.276797 2.485666 2.095218 4.733067 4.734864 8 Cl 3.754895 3.422308 3.586743 3.596382 3.594143 6 7 8 6 Al 0.000000 7 Al 3.340188 0.000000 8 Cl 2.299415 2.306700 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): 0.5546173 0.2689814 0.2382297 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 790.9878588443 Hartrees. Warning! Br atom 1 may be hypervalent but has no d functions. Warning! Br atom 2 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= 694 LenP2D= 4116. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.73D-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= 0.000848 0.000995 0.001453 Rot= 1.000000 0.000080 0.000031 0.000012 Ang= 0.01 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) = -2352.41108085 A.U. after 9 cycles NFock= 9 Conv=0.84D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 694 LenP2D= 4116. 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 0.000145436 0.000340064 0.000235004 2 35 -0.000131757 -0.000067064 -0.000087616 3 17 -0.000107233 -0.000373057 -0.000107597 4 17 -0.000422313 -0.000143478 0.000036943 5 17 -0.000423566 0.000083779 0.000162822 6 13 0.001366498 0.000154278 -0.000430760 7 13 -0.000121441 0.000395112 -0.000372509 8 17 -0.000305625 -0.000389632 0.000563712 ------------------------------------------------------------------- Cartesian Forces: Max 0.001366498 RMS 0.000395091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000580406 RMS 0.000296092 Search for a local minimum. Step number 3 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.78D-05 DEPred=-5.00D-05 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 3.07D-02 DXNew= 7.0943D-01 9.2242D-02 Trust test= 1.36D+00 RLast= 3.07D-02 DXMaxT set to 4.22D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.06378 0.08775 0.09918 0.12426 Eigenvalues --- 0.13724 0.13809 0.13842 0.14065 0.14855 Eigenvalues --- 0.15300 0.15713 0.16541 0.17274 0.23424 Eigenvalues --- 0.25390 0.25470 0.25495 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-9.31649892D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.56145 -0.56145 Iteration 1 RMS(Cart)= 0.00490840 RMS(Int)= 0.00001586 Iteration 2 RMS(Cart)= 0.00001424 RMS(Int)= 0.00000801 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000801 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.30252 -0.00043 -0.00674 0.00297 -0.00377 4.29875 R2 4.68457 0.00021 0.00928 -0.00156 0.00772 4.69230 R3 4.69723 0.00005 0.00575 -0.00240 0.00334 4.70057 R4 3.95939 -0.00029 -0.00207 -0.00018 -0.00225 3.95714 R5 3.95785 -0.00031 -0.00137 -0.00086 -0.00223 3.95562 R6 3.95794 -0.00034 -0.00152 -0.00089 -0.00241 3.95553 R7 4.34526 0.00001 0.00098 -0.00003 0.00096 4.34622 R8 4.35903 -0.00036 -0.00173 -0.00223 -0.00396 4.35507 A1 1.47596 0.00038 0.00022 0.00184 0.00205 1.47801 A2 1.92698 -0.00016 -0.00157 -0.00120 -0.00278 1.92420 A3 1.92710 -0.00025 -0.00168 -0.00124 -0.00292 1.92418 A4 1.59532 -0.00054 -0.00272 -0.00216 -0.00488 1.59044 A5 2.11404 0.00058 0.00336 0.00351 0.00685 2.12090 A6 1.91609 0.00005 0.00044 -0.00037 0.00005 1.91615 A7 1.91429 0.00002 0.00058 -0.00010 0.00047 1.91475 A8 1.93459 -0.00003 -0.00108 -0.00034 -0.00142 1.93317 A9 2.12657 -0.00035 -0.00173 -0.00142 -0.00315 2.12342 A10 1.92007 0.00014 0.00063 0.00027 0.00090 1.92097 A11 1.91467 0.00023 0.00081 0.00113 0.00194 1.91662 A12 1.58935 -0.00042 -0.00128 -0.00147 -0.00276 1.58659 A13 1.90317 0.00043 0.00291 0.00191 0.00482 1.90799 A14 1.62254 0.00058 0.00380 0.00179 0.00560 1.62814 D1 1.94838 -0.00026 0.00046 -0.00166 -0.00119 1.94719 D2 -1.95012 0.00018 0.00218 0.00104 0.00320 -1.94691 D3 -0.00184 -0.00006 0.00139 -0.00017 0.00122 -0.00062 D4 1.95520 0.00004 -0.00142 -0.00021 -0.00164 1.95357 D5 -1.93004 -0.00027 -0.00414 -0.00148 -0.00562 -1.93566 D6 0.00183 0.00006 -0.00138 0.00017 -0.00122 0.00062 D7 0.00197 0.00007 -0.00149 0.00018 -0.00131 0.00066 D8 -1.95808 0.00045 0.00122 0.00239 0.00361 -1.95447 D9 1.96185 -0.00041 -0.00427 -0.00203 -0.00631 1.95554 D10 -1.96852 0.00011 0.00305 0.00074 0.00380 -1.96473 D11 -0.00197 -0.00007 0.00148 -0.00018 0.00131 -0.00066 D12 1.94045 0.00008 0.00232 0.00077 0.00308 1.94353 Item Value Threshold Converged? Maximum Force 0.000580 0.000450 NO RMS Force 0.000296 0.000300 YES Maximum Displacement 0.017425 0.001800 NO RMS Displacement 0.004903 0.001200 NO Predicted change in Energy=-1.529613D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -2.976238 -0.962865 -0.919488 2 35 0 -0.142843 -0.083676 1.644234 3 17 0 -2.792712 2.439463 0.798384 4 17 0 2.573702 2.362659 0.760687 5 17 0 2.524571 -0.901935 -0.877611 6 13 0 1.527976 0.720078 -0.007406 7 13 0 -1.819620 0.760203 0.012176 8 17 0 -0.142389 1.447658 -1.411024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 3.920940 0.000000 3 Cl 3.815836 3.755463 0.000000 4 Cl 6.684604 3.760960 5.367096 0.000000 5 Cl 5.501305 3.760897 6.499800 3.652945 0.000000 6 Al 4.894092 2.483056 4.719526 2.093223 2.093176 7 Al 2.274802 2.487434 2.094027 4.735970 4.735654 8 Cl 3.752723 3.417541 3.590177 3.595929 3.594133 6 7 8 6 Al 0.000000 7 Al 3.347894 0.000000 8 Cl 2.299921 2.304603 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): 0.5549895 0.2690065 0.2381213 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 790.8372165928 Hartrees. Warning! Br atom 1 may be hypervalent but has no d functions. Warning! Br atom 2 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= 693 LenP2D= 4115. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.78D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000511 0.000736 0.000361 Rot= 1.000000 0.000069 -0.000016 -0.000012 Ang= 0.01 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) = -2352.41109833 A.U. after 8 cycles NFock= 8 Conv=0.28D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4115. 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 -0.000127230 -0.000093611 -0.000066913 2 35 -0.000015536 0.000084271 -0.000249742 3 17 -0.000144617 0.000026903 0.000000978 4 17 -0.000119322 0.000039027 0.000015583 5 17 -0.000111024 -0.000025237 -0.000015200 6 13 0.000252346 -0.000085679 0.000121665 7 13 0.000376144 0.000107924 0.000138560 8 17 -0.000110761 -0.000053598 0.000055069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000376144 RMS 0.000133277 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000222563 RMS 0.000093030 Search for a local minimum. Step number 4 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.75D-05 DEPred=-1.53D-05 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 2.04D-02 DXNew= 7.0943D-01 6.1242D-02 Trust test= 1.14D+00 RLast= 2.04D-02 DXMaxT set to 4.22D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.06016 0.08802 0.09861 0.11327 Eigenvalues --- 0.13691 0.13758 0.13767 0.13890 0.15182 Eigenvalues --- 0.15485 0.16083 0.16557 0.17402 0.23580 Eigenvalues --- 0.25423 0.25492 0.25714 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-8.39579107D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.59534 -0.90846 0.31312 Iteration 1 RMS(Cart)= 0.00141344 RMS(Int)= 0.00000251 Iteration 2 RMS(Cart)= 0.00000133 RMS(Int)= 0.00000213 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000213 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.29875 0.00016 0.00151 -0.00022 0.00130 4.30005 R2 4.69230 -0.00013 -0.00058 0.00003 -0.00055 4.69175 R3 4.70057 -0.00014 -0.00122 -0.00054 -0.00176 4.69881 R4 3.95714 0.00009 -0.00019 0.00041 0.00022 3.95736 R5 3.95562 -0.00002 -0.00056 0.00017 -0.00039 3.95523 R6 3.95553 -0.00003 -0.00059 0.00016 -0.00043 3.95510 R7 4.34622 0.00006 0.00002 0.00075 0.00077 4.34699 R8 4.35507 -0.00009 -0.00140 -0.00007 -0.00147 4.35360 A1 1.47801 0.00010 0.00110 -0.00002 0.00108 1.47909 A2 1.92420 -0.00003 -0.00078 0.00005 -0.00072 1.92347 A3 1.92418 -0.00005 -0.00080 0.00012 -0.00069 1.92349 A4 1.59044 -0.00010 -0.00139 0.00001 -0.00138 1.58906 A5 2.12090 0.00022 0.00221 0.00064 0.00285 2.12375 A6 1.91615 -0.00007 -0.00021 -0.00060 -0.00081 1.91534 A7 1.91475 -0.00006 -0.00005 -0.00042 -0.00046 1.91429 A8 1.93317 0.00003 -0.00024 0.00018 -0.00006 1.93310 A9 2.12342 -0.00017 -0.00091 -0.00087 -0.00178 2.12164 A10 1.92097 0.00001 0.00018 -0.00020 -0.00002 1.92095 A11 1.91662 0.00012 0.00070 0.00067 0.00137 1.91799 A12 1.58659 -0.00007 -0.00093 0.00032 -0.00061 1.58598 A13 1.90799 0.00010 0.00125 0.00025 0.00150 1.90949 A14 1.62814 0.00007 0.00121 -0.00030 0.00091 1.62905 D1 1.94719 -0.00014 -0.00096 -0.00074 -0.00171 1.94548 D2 -1.94691 0.00010 0.00069 0.00032 0.00101 -1.94590 D3 -0.00062 -0.00002 -0.00005 -0.00011 -0.00016 -0.00077 D4 1.95357 0.00001 -0.00018 0.00005 -0.00013 1.95344 D5 -1.93566 -0.00008 -0.00104 -0.00039 -0.00142 -1.93708 D6 0.00062 0.00002 0.00005 0.00011 0.00016 0.00077 D7 0.00066 0.00002 0.00005 0.00012 0.00017 0.00083 D8 -1.95447 0.00011 0.00147 0.00016 0.00163 -1.95284 D9 1.95554 -0.00009 -0.00137 0.00018 -0.00119 1.95435 D10 -1.96473 -0.00003 0.00056 -0.00041 0.00015 -1.96458 D11 -0.00066 -0.00002 -0.00005 -0.00012 -0.00017 -0.00083 D12 1.94353 0.00010 0.00054 0.00076 0.00130 1.94483 Item Value Threshold Converged? Maximum Force 0.000223 0.000450 YES RMS Force 0.000093 0.000300 YES Maximum Displacement 0.004236 0.001800 NO RMS Displacement 0.001413 0.001200 NO Predicted change in Energy=-1.093458D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -2.976278 -0.962412 -0.919256 2 35 0 -0.142049 -0.083053 1.643004 3 17 0 -2.794954 2.438887 0.798249 4 17 0 2.573032 2.363457 0.761184 5 17 0 2.523598 -0.903506 -0.878026 6 13 0 1.529858 0.719809 -0.007533 7 13 0 -1.818887 0.760985 0.012511 8 17 0 -0.141873 1.447417 -1.410180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 3.920626 0.000000 3 Cl 3.814648 3.756554 0.000000 4 Cl 6.684320 3.759612 5.368644 0.000000 5 Cl 5.500346 3.759575 6.501422 3.655475 0.000000 6 Al 4.895546 2.482767 4.723189 2.093016 2.092947 7 Al 2.275488 2.486503 2.094145 4.734700 4.735057 8 Cl 3.752617 3.415299 3.591519 3.595088 3.593711 6 7 8 6 Al 0.000000 7 Al 3.349058 0.000000 8 Cl 2.300329 2.303826 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): 0.5551326 0.2690578 0.2380835 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 790.8188303406 Hartrees. Warning! Br atom 1 may be hypervalent but has no d functions. Warning! Br atom 2 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= 693 LenP2D= 4115. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.79D-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= 0.000031 0.000201 -0.000254 Rot= 1.000000 0.000001 -0.000022 -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) = -2352.41110039 A.U. after 7 cycles NFock= 7 Conv=0.42D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4115. 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 -0.000040755 0.000000823 -0.000015389 2 35 -0.000003184 0.000011298 -0.000048973 3 17 -0.000071321 0.000023235 -0.000000210 4 17 -0.000023370 0.000035106 0.000003670 5 17 -0.000018516 -0.000013364 -0.000024262 6 13 0.000040212 -0.000068889 0.000101797 7 13 0.000168856 -0.000024761 0.000056151 8 17 -0.000051923 0.000036552 -0.000072784 ------------------------------------------------------------------- Cartesian Forces: Max 0.000168856 RMS 0.000054504 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000084518 RMS 0.000036753 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= -2.06D-06 DEPred=-1.09D-06 R= 1.88D+00 TightC=F SS= 1.41D+00 RLast= 6.45D-03 DXNew= 7.0943D-01 1.9359D-02 Trust test= 1.88D+00 RLast= 6.45D-03 DXMaxT set to 4.22D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00230 0.05391 0.07429 0.08998 0.10677 Eigenvalues --- 0.13616 0.13715 0.13745 0.13769 0.15134 Eigenvalues --- 0.15257 0.16044 0.16642 0.16832 0.24676 Eigenvalues --- 0.25221 0.25427 0.25494 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-1.43127536D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.20850 -1.82350 0.91637 -0.30137 Iteration 1 RMS(Cart)= 0.00068873 RMS(Int)= 0.00000186 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000183 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.30005 0.00003 0.00027 0.00002 0.00029 4.30034 R2 4.69175 -0.00004 -0.00043 -0.00022 -0.00065 4.69110 R3 4.69881 -0.00004 -0.00109 0.00009 -0.00100 4.69780 R4 3.95736 0.00005 0.00054 -0.00014 0.00040 3.95776 R5 3.95523 0.00002 0.00016 -0.00009 0.00007 3.95530 R6 3.95510 0.00001 0.00015 -0.00012 0.00002 3.95512 R7 4.34699 0.00007 0.00087 0.00018 0.00105 4.34804 R8 4.35360 0.00000 -0.00026 -0.00009 -0.00036 4.35324 A1 1.47909 -0.00002 0.00016 -0.00009 0.00007 1.47917 A2 1.92347 0.00000 -0.00001 -0.00007 -0.00008 1.92339 A3 1.92349 0.00000 0.00006 -0.00004 0.00002 1.92350 A4 1.58906 0.00003 -0.00013 0.00013 0.00000 1.58906 A5 2.12375 0.00006 0.00103 0.00003 0.00106 2.12480 A6 1.91534 -0.00005 -0.00077 -0.00003 -0.00081 1.91453 A7 1.91429 -0.00004 -0.00053 0.00002 -0.00051 1.91378 A8 1.93310 0.00002 0.00022 0.00001 0.00023 1.93333 A9 2.12164 -0.00008 -0.00115 -0.00021 -0.00135 2.12028 A10 1.92095 0.00000 -0.00024 0.00013 -0.00011 1.92084 A11 1.91799 0.00005 0.00090 -0.00003 0.00087 1.91886 A12 1.58598 0.00004 0.00028 0.00011 0.00039 1.58637 A13 1.90949 0.00002 0.00041 0.00008 0.00049 1.90997 A14 1.62905 -0.00005 -0.00031 -0.00015 -0.00046 1.62859 D1 1.94548 -0.00005 -0.00109 0.00009 -0.00100 1.94449 D2 -1.94590 0.00003 0.00042 0.00002 0.00044 -1.94546 D3 -0.00077 0.00000 -0.00019 0.00009 -0.00011 -0.00088 D4 1.95344 0.00002 0.00009 0.00011 0.00020 1.95363 D5 -1.93708 -0.00004 -0.00049 -0.00021 -0.00070 -1.93778 D6 0.00077 0.00000 0.00020 -0.00009 0.00011 0.00088 D7 0.00083 0.00000 0.00021 -0.00009 0.00012 0.00095 D8 -1.95284 0.00000 0.00040 -0.00006 0.00034 -1.95250 D9 1.95435 0.00000 0.00014 -0.00009 0.00005 1.95441 D10 -1.96458 -0.00004 -0.00052 0.00002 -0.00050 -1.96508 D11 -0.00083 0.00000 -0.00021 0.00009 -0.00012 -0.00095 D12 1.94483 0.00006 0.00092 0.00012 0.00104 1.94587 Item Value Threshold Converged? Maximum Force 0.000085 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.001698 0.001800 YES RMS Displacement 0.000689 0.001200 YES Predicted change in Energy=-1.740389D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 2.2755 -DE/DX = 0.0 ! ! R2 R(2,6) 2.4828 -DE/DX = 0.0 ! ! R3 R(2,7) 2.4865 -DE/DX = 0.0 ! ! R4 R(3,7) 2.0941 -DE/DX = 0.0001 ! ! R5 R(4,6) 2.093 -DE/DX = 0.0 ! ! R6 R(5,6) 2.0929 -DE/DX = 0.0 ! ! R7 R(6,8) 2.3003 -DE/DX = 0.0001 ! ! R8 R(7,8) 2.3038 -DE/DX = 0.0 ! ! A1 A(6,2,7) 84.7459 -DE/DX = 0.0 ! ! A2 A(2,6,4) 110.2069 -DE/DX = 0.0 ! ! A3 A(2,6,5) 110.2076 -DE/DX = 0.0 ! ! A4 A(2,6,8) 91.0465 -DE/DX = 0.0 ! ! A5 A(4,6,5) 121.6817 -DE/DX = 0.0001 ! ! A6 A(4,6,8) 109.7408 -DE/DX = -0.0001 ! ! A7 A(5,6,8) 109.6807 -DE/DX = 0.0 ! ! A8 A(1,7,2) 110.7587 -DE/DX = 0.0 ! ! A9 A(1,7,3) 121.5609 -DE/DX = -0.0001 ! ! A10 A(1,7,8) 110.0623 -DE/DX = 0.0 ! ! A11 A(2,7,3) 109.8929 -DE/DX = 0.0 ! ! A12 A(2,7,8) 90.87 -DE/DX = 0.0 ! ! A13 A(3,7,8) 109.4057 -DE/DX = 0.0 ! ! A14 A(6,8,7) 93.3376 -DE/DX = -0.0001 ! ! D1 D(7,2,6,4) 111.468 -DE/DX = 0.0 ! ! D2 D(7,2,6,5) -111.492 -DE/DX = 0.0 ! ! D3 D(7,2,6,8) -0.0443 -DE/DX = 0.0 ! ! D4 D(6,2,7,1) 111.9238 -DE/DX = 0.0 ! ! D5 D(6,2,7,3) -110.9868 -DE/DX = 0.0 ! ! D6 D(6,2,7,8) 0.0443 -DE/DX = 0.0 ! ! D7 D(2,6,8,7) 0.0477 -DE/DX = 0.0 ! ! D8 D(4,6,8,7) -111.8897 -DE/DX = 0.0 ! ! D9 D(5,6,8,7) 111.9762 -DE/DX = 0.0 ! ! D10 D(1,7,8,6) -112.5622 -DE/DX = 0.0 ! ! D11 D(2,7,8,6) -0.0477 -DE/DX = 0.0 ! ! D12 D(3,7,8,6) 111.4306 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -2.976278 -0.962412 -0.919256 2 35 0 -0.142049 -0.083053 1.643004 3 17 0 -2.794954 2.438887 0.798249 4 17 0 2.573032 2.363457 0.761184 5 17 0 2.523598 -0.903506 -0.878026 6 13 0 1.529858 0.719809 -0.007533 7 13 0 -1.818887 0.760985 0.012511 8 17 0 -0.141873 1.447417 -1.410180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 3.920626 0.000000 3 Cl 3.814648 3.756554 0.000000 4 Cl 6.684320 3.759612 5.368644 0.000000 5 Cl 5.500346 3.759575 6.501422 3.655475 0.000000 6 Al 4.895546 2.482767 4.723189 2.093016 2.092947 7 Al 2.275488 2.486503 2.094145 4.734700 4.735057 8 Cl 3.752617 3.415299 3.591519 3.595088 3.593711 6 7 8 6 Al 0.000000 7 Al 3.349058 0.000000 8 Cl 2.300329 2.303826 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): 0.5551326 0.2690578 0.2380835 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.59196-101.53755-101.53702-101.53694 -56.16143 Alpha occ. eigenvalues -- -56.16101 -9.52764 -9.47132 -9.47078 -9.47071 Alpha occ. eigenvalues -- -7.28576 -7.28467 -7.28130 -7.23096 -7.23042 Alpha occ. eigenvalues -- -7.23035 -7.22627 -7.22606 -7.22574 -7.22567 Alpha occ. eigenvalues -- -7.22553 -7.22546 -4.25045 -4.24898 -2.80438 Alpha occ. eigenvalues -- -2.80363 -2.80316 -2.80226 -2.80178 -2.80022 Alpha occ. eigenvalues -- -0.90106 -0.84310 -0.83843 -0.83115 -0.82850 Alpha occ. eigenvalues -- -0.77983 -0.50593 -0.49652 -0.44593 -0.43212 Alpha occ. eigenvalues -- -0.42671 -0.40574 -0.39823 -0.39189 -0.38530 Alpha occ. eigenvalues -- -0.36601 -0.35882 -0.35617 -0.35056 -0.34867 Alpha occ. eigenvalues -- -0.34399 -0.33874 -0.32229 -0.31894 Alpha virt. eigenvalues -- -0.06713 -0.05427 -0.03104 0.01301 0.01858 Alpha virt. eigenvalues -- 0.02907 0.02982 0.04921 0.08647 0.11699 Alpha virt. eigenvalues -- 0.13430 0.14708 0.15643 0.17588 0.18225 Alpha virt. eigenvalues -- 0.20593 0.29670 0.32486 0.33234 0.33578 Alpha virt. eigenvalues -- 0.33711 0.34490 0.36728 0.39382 0.39704 Alpha virt. eigenvalues -- 0.43018 0.43560 0.44034 0.46705 0.47135 Alpha virt. eigenvalues -- 0.49448 0.50933 0.51697 0.53551 0.53895 Alpha virt. eigenvalues -- 0.56054 0.57065 0.58873 0.59657 0.60950 Alpha virt. eigenvalues -- 0.61459 0.62796 0.64018 0.64564 0.65282 Alpha virt. eigenvalues -- 0.66660 0.68805 0.74487 0.81032 0.82821 Alpha virt. eigenvalues -- 0.83898 0.85062 0.85185 0.85421 0.85523 Alpha virt. eigenvalues -- 0.85965 0.87236 0.91801 0.92496 0.93950 Alpha virt. eigenvalues -- 0.96244 0.97555 1.00948 1.05257 1.09479 Alpha virt. eigenvalues -- 1.23096 1.24792 1.27611 19.27177 19.58380 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Br 6.761560 -0.017951 -0.017148 -0.000002 0.000020 -0.002382 2 Br -0.017951 6.803224 -0.017890 -0.017778 -0.017859 0.220131 3 Cl -0.017148 -0.017890 16.829325 0.000043 -0.000002 -0.004822 4 Cl -0.000002 -0.017778 0.000043 16.823104 -0.017353 0.418392 5 Cl 0.000020 -0.017859 -0.000002 -0.017353 16.823028 0.417751 6 Al -0.002382 0.220131 -0.004822 0.418392 0.417751 11.287422 7 Al 0.443775 0.216862 0.413506 -0.004087 -0.004023 -0.041174 8 Cl -0.018343 -0.048886 -0.018499 -0.018305 -0.018456 0.196832 7 8 1 Br 0.443775 -0.018343 2 Br 0.216862 -0.048886 3 Cl 0.413506 -0.018499 4 Cl -0.004087 -0.018305 5 Cl -0.004023 -0.018456 6 Al -0.041174 0.196832 7 Al 11.308335 0.191184 8 Cl 0.191184 16.896927 Mulliken charges: 1 1 Br -0.149530 2 Br -0.119854 3 Cl -0.184514 4 Cl -0.184014 5 Cl -0.183107 6 Al 0.507851 7 Al 0.475621 8 Cl -0.162454 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Br -0.149530 2 Br -0.119854 3 Cl -0.184514 4 Cl -0.184014 5 Cl -0.183107 6 Al 0.507851 7 Al 0.475621 8 Cl -0.162454 Electronic spatial extent (au): = 3277.7912 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0836 Y= 0.0973 Z= 0.0021 Tot= 0.1283 Quadrupole moment (field-independent basis, Debye-Ang): XX= -116.3035 YY= -112.0731 ZZ= -105.7281 XY= -0.1776 XZ= -0.1275 YZ= -4.3539 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.9353 YY= -0.7049 ZZ= 5.6401 XY= -0.1776 XZ= -0.1275 YZ= -4.3539 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 79.7446 YYY= -222.6300 ZZZ= -6.3899 XYY= 25.3461 XXY= -77.4003 XXZ= -0.0018 XZZ= 24.6675 YZZ= -69.0661 YYZ= -8.6527 XYZ= 0.5206 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3072.6458 YYYY= -1422.5864 ZZZZ= -758.3618 XXXY= 4.2731 XXXZ= -28.6856 YYYX= 4.9547 YYYZ= -135.0047 ZZZX= -27.5743 ZZZY= -138.5404 XXYY= -756.9858 XXZZ= -613.8458 YYZZ= -357.0977 XXYZ= -62.7446 YYXZ= -6.4877 ZZXY= 0.8056 N-N= 7.908188303406D+02 E-N=-7.165694184977D+03 KE= 2.329887528561D+03 1\1\GINC-CX1-15-34-2\FOpt\RB3LYP\Gen\Al2Br2Cl4\SCAN-USER-1\25-Jan-2014 \0\\# opt b3lyp/gen nosymm geom=connectivity pseudo=read gfinput\\A2Cl 4Br2_2_Gen\\0,1\Br,-2.9762784923,-0.962412104,-0.9192560628\Br,-0.1420 485858,-0.0830530875,1.6430039549\Cl,-2.7949540865,2.4388872933,0.7982 49488\Cl,2.5730321075,2.3634569074,0.7611835331\Cl,2.5235977972,-0.903 5056836,-0.8780263039\Al,1.529857725,0.7198093386,-0.0075333206\Al,-1. 818887424,0.7609854817,0.0125113748\Cl,-0.1418730411,1.4474168543,-1.4 101796635\\Version=ES64L-G09RevD.01\HF=-2352.4111004\RMSD=4.227e-09\RM SF=5.450e-05\Dipole=0.032899,0.0382698,0.0008202\Quadrupole=-3.6692481 ,-0.5240633,4.1933113,-0.1320639,-0.0947836,-3.2370446\PG=C01 [X(Al2Br 2Cl4)]\\@ BE CAREFUL NOT TO BECOME TOO GOOD OF A SONGBIRD OR THEY'LL THROW YOU INTO A CAGE. -- SNOOPY TO WOODSTOCK Job cpu time: 0 days 0 hours 3 minutes 33.6 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Jan 25 16:13:24 2014.