Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/80308/Gau-23987.inp" -scrdir="/home/scan-user-1/run/80308/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 23988. 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 15-Oct-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5425098.cx1b/rwf ----------------------------------------------------- # opt b3lyp/gen geom=connectivity gfinput pseudo=read ----------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=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//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 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//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------------- AlCl2Br Isomer 3 Optimisation GEN no2 ------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al -1.7608 -0.00006 0.00005 Al 1.76068 -0.00008 -0.0001 Br -0.00018 0.0011 -1.81004 Br -0.00003 -0.00051 1.80985 Cl 2.80009 -1.90396 -0.0006 Cl -2.80013 -1.90396 -0.00076 Cl -2.80059 1.90361 0.00104 Cl 2.80115 1.90321 0.00075 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.5251 estimate D2E/DX2 ! ! R2 R(1,4) 2.525 estimate D2E/DX2 ! ! R3 R(1,6) 2.1691 estimate D2E/DX2 ! ! R4 R(1,7) 2.1691 estimate D2E/DX2 ! ! R5 R(2,3) 2.5252 estimate D2E/DX2 ! ! R6 R(2,4) 2.5251 estimate D2E/DX2 ! ! R7 R(2,5) 2.1691 estimate D2E/DX2 ! ! R8 R(2,8) 2.1691 estimate D2E/DX2 ! ! A1 A(3,1,4) 91.5806 estimate D2E/DX2 ! ! A2 A(3,1,6) 109.5251 estimate D2E/DX2 ! ! A3 A(3,1,7) 109.5211 estimate D2E/DX2 ! ! A4 A(4,1,6) 109.5261 estimate D2E/DX2 ! ! A5 A(4,1,7) 109.5179 estimate D2E/DX2 ! ! A6 A(6,1,7) 122.7265 estimate D2E/DX2 ! ! A7 A(3,2,4) 91.5775 estimate D2E/DX2 ! ! A8 A(3,2,5) 109.5355 estimate D2E/DX2 ! ! A9 A(3,2,8) 109.5335 estimate D2E/DX2 ! ! A10 A(4,2,5) 109.5207 estimate D2E/DX2 ! ! A11 A(4,2,8) 109.5324 estimate D2E/DX2 ! ! A12 A(5,2,8) 122.7037 estimate D2E/DX2 ! ! A13 A(1,3,2) 88.4188 estimate D2E/DX2 ! ! A14 A(1,4,2) 88.4231 estimate D2E/DX2 ! ! D1 D(4,1,3,2) 0.0165 estimate D2E/DX2 ! ! D2 D(6,1,3,2) -111.3633 estimate D2E/DX2 ! ! D3 D(7,1,3,2) 111.3869 estimate D2E/DX2 ! ! D4 D(3,1,4,2) -0.0165 estimate D2E/DX2 ! ! D5 D(6,1,4,2) 111.3624 estimate D2E/DX2 ! ! D6 D(7,1,4,2) -111.3898 estimate D2E/DX2 ! ! D7 D(4,2,3,1) -0.0165 estimate D2E/DX2 ! ! D8 D(5,2,3,1) 111.3581 estimate D2E/DX2 ! ! D9 D(8,2,3,1) -111.4033 estimate D2E/DX2 ! ! D10 D(3,2,4,1) 0.0165 estimate D2E/DX2 ! ! D11 D(5,2,4,1) -111.3715 estimate D2E/DX2 ! ! D12 D(8,2,4,1) 111.4044 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 44 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.760796 -0.000059 0.000049 2 13 0 1.760678 -0.000082 -0.000100 3 35 0 -0.000183 0.001096 -1.810038 4 35 0 -0.000029 -0.000508 1.809849 5 17 0 2.800094 -1.903957 -0.000600 6 17 0 -2.800130 -1.903964 -0.000755 7 17 0 -2.800588 1.903611 0.001037 8 17 0 2.801150 1.903208 0.000748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.521474 0.000000 3 Br 2.525109 2.525175 0.000000 4 Br 2.525010 2.525075 3.619887 0.000000 5 Cl 4.942322 2.169130 3.839902 3.839470 0.000000 6 Cl 2.169117 4.942240 3.839591 3.839531 5.600224 7 Cl 2.169131 4.942590 3.839508 3.839349 6.772386 8 Cl 4.943053 2.169123 3.839849 3.839738 3.807165 6 7 8 6 Cl 0.000000 7 Cl 3.807575 0.000000 8 Cl 6.772658 5.601738 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.760796 0.000059 -0.000049 2 13 0 1.760678 0.000082 0.000100 3 35 0 -0.000183 -0.001096 1.810038 4 35 0 -0.000029 0.000508 -1.809849 5 17 0 2.800094 1.903957 0.000600 6 17 0 -2.800130 1.903964 0.000755 7 17 0 -2.800588 -1.903611 -0.001037 8 17 0 2.801150 -1.903208 -0.000748 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4935499 0.2853291 0.2837040 General basis read from cards: (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 13 No pseudopotential on this center. 2 13 No pseudopotential on this center. 3 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 4 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 5 17 No pseudopotential on this center. 6 17 No pseudopotential on this center. 7 17 No pseudopotential on this center. 8 17 No pseudopotential on this center. ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 3 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 4 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 8 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 730.4585153663 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 on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 669 LenP2D= 3916. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.87D-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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. 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) = -2352.39882599 A.U. after 12 cycles NFock= 12 Conv=0.53D-08 -V/T= 2.0099 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.53957-101.53957-101.53955-101.53955 -56.17557 Alpha occ. eigenvalues -- -56.17557 -9.47197 -9.47196 -9.47193 -9.47193 Alpha occ. eigenvalues -- -7.23201 -7.23200 -7.23199 -7.23198 -7.22686 Alpha occ. eigenvalues -- -7.22685 -7.22683 -7.22682 -7.22670 -7.22668 Alpha occ. eigenvalues -- -7.22668 -7.22667 -4.26092 -4.26091 -2.81534 Alpha occ. eigenvalues -- -2.81533 -2.81435 -2.81435 -2.81190 -2.81189 Alpha occ. eigenvalues -- -0.85043 -0.83516 -0.82788 -0.82699 -0.82689 Alpha occ. eigenvalues -- -0.82570 -0.49280 -0.48423 -0.42923 -0.42237 Alpha occ. eigenvalues -- -0.41470 -0.40191 -0.40055 -0.38151 -0.37017 Alpha occ. eigenvalues -- -0.36897 -0.35406 -0.35386 -0.35152 -0.34646 Alpha occ. eigenvalues -- -0.34527 -0.34092 -0.33820 -0.33535 Alpha virt. eigenvalues -- -0.09087 -0.08438 -0.04318 0.00116 0.00284 Alpha virt. eigenvalues -- 0.01239 0.01929 0.03550 0.08476 0.11993 Alpha virt. eigenvalues -- 0.12833 0.14885 0.15330 0.17310 0.17502 Alpha virt. eigenvalues -- 0.20971 0.31843 0.33151 0.33467 0.33562 Alpha virt. eigenvalues -- 0.34342 0.34456 0.34919 0.41808 0.43223 Alpha virt. eigenvalues -- 0.43558 0.44809 0.45676 0.46192 0.46214 Alpha virt. eigenvalues -- 0.48230 0.49873 0.50308 0.52706 0.54080 Alpha virt. eigenvalues -- 0.55091 0.55693 0.57995 0.59304 0.59505 Alpha virt. eigenvalues -- 0.60361 0.62004 0.62112 0.62707 0.65817 Alpha virt. eigenvalues -- 0.67106 0.67705 0.79430 0.85182 0.85196 Alpha virt. eigenvalues -- 0.85280 0.85377 0.85379 0.85463 0.85549 Alpha virt. eigenvalues -- 0.86152 0.88506 0.89013 0.90082 0.91122 Alpha virt. eigenvalues -- 0.92793 0.93133 0.96019 0.99046 1.16590 Alpha virt. eigenvalues -- 1.17564 1.22170 1.22483 18.96391 19.72934 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.282274 -0.034090 0.206127 0.206150 -0.003806 0.385096 2 Al -0.034090 11.282274 0.206128 0.206130 0.385096 -0.003806 3 Br 0.206127 0.206128 6.828663 -0.043348 -0.015398 -0.015409 4 Br 0.206150 0.206130 -0.043348 6.828602 -0.015413 -0.015411 5 Cl -0.003806 0.385096 -0.015398 -0.015413 16.883281 0.000036 6 Cl 0.385096 -0.003806 -0.015409 -0.015411 0.000036 16.883259 7 Cl 0.385094 -0.003805 -0.015412 -0.015417 -0.000001 -0.013252 8 Cl -0.003806 0.385103 -0.015399 -0.015401 -0.013268 -0.000001 7 8 1 Al 0.385094 -0.003806 2 Al -0.003805 0.385103 3 Br -0.015412 -0.015399 4 Br -0.015417 -0.015401 5 Cl -0.000001 -0.013268 6 Cl -0.013252 -0.000001 7 Cl 16.883287 0.000036 8 Cl 0.000036 16.883252 Mulliken charges: 1 1 Al 0.576961 2 Al 0.576970 3 Br -0.135952 4 Br -0.135892 5 Cl -0.220526 6 Cl -0.220512 7 Cl -0.220531 8 Cl -0.220517 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.576961 2 Al 0.576970 3 Br -0.135952 4 Br -0.135892 5 Cl -0.220526 6 Cl -0.220512 7 Cl -0.220531 8 Cl -0.220517 Electronic spatial extent (au): = 3487.7388 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0011 Y= -0.0005 Z= 0.0004 Tot= 0.0013 Quadrupole moment (field-independent basis, Debye-Ang): XX= -117.5732 YY= -116.2553 ZZ= -104.5991 XY= -0.0011 XZ= 0.0005 YZ= -0.0048 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.7640 YY= -3.4461 ZZ= 8.2101 XY= -0.0011 XZ= 0.0005 YZ= -0.0048 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0226 YYY= -0.0254 ZZZ= 0.0038 XYY= -0.0004 XXY= -0.0024 XXZ= 0.0055 XZZ= -0.0026 YZZ= -0.0069 YYZ= 0.0015 XYZ= 0.0017 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3126.4342 YYYY= -1248.8879 ZZZZ= -724.9480 XXXY= -0.0056 XXXZ= -0.0128 YYYX= -0.0087 YYYZ= -0.0899 ZZZX= -0.0089 ZZZY= -0.1086 XXYY= -755.4510 XXZZ= -601.7790 YYZZ= -336.3547 XXYZ= -0.0609 YYXZ= -0.0062 ZZXY= -0.0006 N-N= 7.304585153663D+02 E-N=-7.044951185374D+03 KE= 2.329382408638D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 669 LenP2D= 3916. 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.013341152 0.000005023 -0.000001765 2 13 0.013353366 -0.000006298 0.000002736 3 35 0.000010852 -0.000007016 0.007031222 4 35 0.000004402 0.000001166 -0.007017216 5 17 -0.010301817 0.019826991 0.000000105 6 17 0.010293201 0.019831340 0.000007689 7 17 0.010296009 -0.019830656 -0.000011762 8 17 -0.010314861 -0.019820551 -0.000011009 ------------------------------------------------------------------- Cartesian Forces: Max 0.019831340 RMS 0.010107673 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022339253 RMS 0.007862660 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 0.06769 0.06769 0.08168 0.08261 Eigenvalues --- 0.09965 0.13835 0.13835 0.13836 0.13836 Eigenvalues --- 0.16097 0.16582 0.17400 0.20696 0.20696 Eigenvalues --- 0.20696 0.20696 0.25000 RFO step: Lambda=-1.05050297D-02 EMin= 2.30000180D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04716702 RMS(Int)= 0.00004910 Iteration 2 RMS(Cart)= 0.00008177 RMS(Int)= 0.00000170 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000170 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.77176 -0.00505 0.00000 -0.06454 -0.06454 4.70722 R2 4.77158 -0.00504 0.00000 -0.06446 -0.06446 4.70712 R3 4.09904 -0.02234 0.00000 -0.10272 -0.10272 3.99632 R4 4.09906 -0.02234 0.00000 -0.10273 -0.10273 3.99634 R5 4.77189 -0.00506 0.00000 -0.06468 -0.06468 4.70721 R6 4.77170 -0.00505 0.00000 -0.06451 -0.06451 4.70719 R7 4.09906 -0.02234 0.00000 -0.10273 -0.10273 3.99634 R8 4.09905 -0.02234 0.00000 -0.10273 -0.10273 3.99632 A1 1.59838 0.00031 0.00000 0.00183 0.00183 1.60021 A2 1.91157 0.00024 0.00000 0.00138 0.00138 1.91295 A3 1.91150 0.00024 0.00000 0.00141 0.00140 1.91291 A4 1.91159 0.00024 0.00000 0.00140 0.00139 1.91298 A5 1.91145 0.00025 0.00000 0.00144 0.00143 1.91288 A6 2.14198 -0.00092 0.00000 -0.00536 -0.00536 2.13663 A7 1.59833 0.00031 0.00000 0.00187 0.00187 1.60020 A8 1.91176 0.00023 0.00000 0.00132 0.00132 1.91307 A9 1.91172 0.00023 0.00000 0.00133 0.00133 1.91305 A10 1.91150 0.00024 0.00000 0.00142 0.00142 1.91292 A11 1.91170 0.00024 0.00000 0.00137 0.00137 1.91307 A12 2.14158 -0.00090 0.00000 -0.00524 -0.00524 2.13634 A13 1.54320 -0.00031 0.00000 -0.00183 -0.00182 1.54137 A14 1.54327 -0.00031 0.00000 -0.00188 -0.00187 1.54140 D1 0.00029 0.00000 0.00000 -0.00004 -0.00004 0.00025 D2 -1.94366 -0.00042 0.00000 -0.00249 -0.00249 -1.94615 D3 1.94407 0.00043 0.00000 0.00246 0.00246 1.94653 D4 -0.00029 0.00000 0.00000 0.00004 0.00004 -0.00025 D5 1.94364 0.00042 0.00000 0.00248 0.00248 1.94612 D6 -1.94412 -0.00042 0.00000 -0.00243 -0.00243 -1.94655 D7 -0.00029 0.00000 0.00000 0.00004 0.00004 -0.00025 D8 1.94357 0.00042 0.00000 0.00252 0.00253 1.94609 D9 -1.94435 -0.00042 0.00000 -0.00239 -0.00239 -1.94675 D10 0.00029 0.00000 0.00000 -0.00004 -0.00004 0.00025 D11 -1.94380 -0.00041 0.00000 -0.00243 -0.00243 -1.94623 D12 1.94437 0.00041 0.00000 0.00235 0.00235 1.94673 Item Value Threshold Converged? Maximum Force 0.022339 0.000450 NO RMS Force 0.007863 0.000300 NO Maximum Displacement 0.095362 0.001800 NO RMS Displacement 0.047183 0.001200 NO Predicted change in Energy=-5.562465D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.735306 -0.000042 0.000066 2 13 0 1.735228 -0.000099 -0.000057 3 35 0 -0.000099 0.001021 -1.787084 4 35 0 -0.000002 -0.000545 1.787047 5 17 0 2.753520 -1.853565 -0.000677 6 17 0 -2.753588 -1.853501 -0.000751 7 17 0 -2.753980 1.853213 0.000951 8 17 0 2.754423 1.852862 0.000695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.470534 0.000000 3 Br 2.490954 2.490949 0.000000 4 Br 2.490900 2.490936 3.574131 0.000000 5 Cl 4.856450 2.114770 3.770033 3.769817 0.000000 6 Cl 2.114760 4.856394 3.769873 3.769867 5.507108 7 Cl 2.114770 4.856723 3.769821 3.769742 6.638732 8 Cl 4.857049 2.114763 3.769994 3.770017 3.706427 6 7 8 6 Cl 0.000000 7 Cl 3.706714 0.000000 8 Cl 6.638924 5.508403 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.735317 0.000052 -0.000050 2 13 0 1.735217 0.000065 0.000072 3 35 0 -0.000110 -0.001033 1.787099 4 35 0 -0.000013 0.000533 -1.787031 5 17 0 2.753532 1.853517 0.000693 6 17 0 -2.753575 1.853524 0.000766 7 17 0 -2.754015 -1.853190 -0.000936 8 17 0 2.754388 -1.852910 -0.000680 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5133393 0.2966345 0.2925745 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 745.6315311062 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3972. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.12D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 -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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. 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) = -2352.40571476 A.U. after 11 cycles NFock= 11 Conv=0.26D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3972. 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.005245940 0.000004819 -0.000001771 2 13 0.005254717 -0.000003397 0.000001186 3 35 0.000004213 -0.000002234 0.000373932 4 35 0.000003047 -0.000000229 -0.000368545 5 17 -0.002997967 0.006312662 -0.000000802 6 17 0.002992165 0.006315919 0.000002677 7 17 0.002992292 -0.006317230 -0.000003756 8 17 -0.003002529 -0.006310310 -0.000002921 ------------------------------------------------------------------- Cartesian Forces: Max 0.006317230 RMS 0.003232552 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006977412 RMS 0.002415047 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= -6.89D-03 DEPred=-5.56D-03 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 2.43D-01 DXNew= 5.0454D-01 7.2875D-01 Trust test= 1.24D+00 RLast= 2.43D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.06769 0.07147 0.08198 0.08302 Eigenvalues --- 0.09920 0.13869 0.13870 0.13870 0.13870 Eigenvalues --- 0.14620 0.16378 0.16540 0.17383 0.20696 Eigenvalues --- 0.20696 0.20696 0.25000 RFO step: Lambda=-1.95152233D-04 EMin= 2.30000133D-03 Quartic linear search produced a step of 0.34336. Iteration 1 RMS(Cart)= 0.01545236 RMS(Int)= 0.00002526 Iteration 2 RMS(Cart)= 0.00004673 RMS(Int)= 0.00000307 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000307 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.70722 -0.00039 -0.02216 0.02299 0.00082 4.70804 R2 4.70712 -0.00039 -0.02213 0.02301 0.00088 4.70800 R3 3.99632 -0.00698 -0.03527 -0.00694 -0.04221 3.95411 R4 3.99634 -0.00698 -0.03527 -0.00694 -0.04221 3.95412 R5 4.70721 -0.00040 -0.02221 0.02298 0.00078 4.70799 R6 4.70719 -0.00039 -0.02215 0.02298 0.00083 4.70802 R7 3.99634 -0.00698 -0.03527 -0.00694 -0.04221 3.95413 R8 3.99632 -0.00698 -0.03527 -0.00693 -0.04221 3.95412 A1 1.60021 0.00028 0.00063 0.00163 0.00225 1.60246 A2 1.91295 0.00021 0.00047 0.00119 0.00166 1.91461 A3 1.91291 0.00021 0.00048 0.00121 0.00168 1.91459 A4 1.91298 0.00021 0.00048 0.00119 0.00166 1.91464 A5 1.91288 0.00021 0.00049 0.00122 0.00170 1.91459 A6 2.13663 -0.00080 -0.00184 -0.00462 -0.00646 2.13017 A7 1.60020 0.00028 0.00064 0.00163 0.00227 1.60247 A8 1.91307 0.00020 0.00045 0.00116 0.00161 1.91468 A9 1.91305 0.00020 0.00046 0.00117 0.00162 1.91466 A10 1.91292 0.00021 0.00049 0.00120 0.00168 1.91460 A11 1.91307 0.00020 0.00047 0.00116 0.00163 1.91470 A12 2.13634 -0.00079 -0.00180 -0.00454 -0.00634 2.13000 A13 1.54137 -0.00028 -0.00063 -0.00163 -0.00225 1.53912 A14 1.54140 -0.00028 -0.00064 -0.00163 -0.00227 1.53913 D1 0.00025 0.00000 -0.00001 -0.00004 -0.00005 0.00020 D2 -1.94615 -0.00037 -0.00086 -0.00216 -0.00302 -1.94917 D3 1.94653 0.00037 0.00084 0.00212 0.00297 1.94949 D4 -0.00025 0.00000 0.00001 0.00004 0.00005 -0.00020 D5 1.94612 0.00037 0.00085 0.00216 0.00302 1.94914 D6 -1.94655 -0.00037 -0.00083 -0.00211 -0.00295 -1.94950 D7 -0.00025 0.00000 0.00001 0.00004 0.00005 -0.00020 D8 1.94609 0.00037 0.00087 0.00217 0.00304 1.94913 D9 -1.94675 -0.00036 -0.00082 -0.00206 -0.00288 -1.94963 D10 0.00025 0.00000 -0.00001 -0.00004 -0.00005 0.00020 D11 -1.94623 -0.00036 -0.00084 -0.00214 -0.00297 -1.94921 D12 1.94673 0.00036 0.00081 0.00206 0.00287 1.94960 Item Value Threshold Converged? Maximum Force 0.006977 0.000450 NO RMS Force 0.002415 0.000300 NO Maximum Displacement 0.043236 0.001800 NO RMS Displacement 0.015449 0.001200 NO Predicted change in Energy=-6.601041D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.733564 -0.000023 0.000072 2 13 0 1.733533 -0.000118 -0.000030 3 35 0 -0.000047 0.000947 -1.789324 4 35 0 0.000030 -0.000600 1.789361 5 17 0 2.746957 -1.830761 -0.000736 6 17 0 -2.747049 -1.830621 -0.000736 7 17 0 -2.747357 1.830412 0.000896 8 17 0 2.747694 1.830110 0.000688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.467097 0.000000 3 Br 2.491390 2.491359 0.000000 4 Br 2.491365 2.491376 3.578685 0.000000 5 Cl 4.840111 2.092435 3.755027 3.754936 0.000000 6 Cl 2.092425 4.840078 3.754958 3.754979 5.494007 7 Cl 2.092431 4.840373 3.754936 3.754909 6.602399 8 Cl 4.840564 2.092429 3.755005 3.755065 3.660872 6 7 8 6 Cl 0.000000 7 Cl 3.661033 0.000000 8 Cl 6.602512 5.495051 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.733584 0.000041 -0.000015 2 13 0 1.733513 0.000047 0.000019 3 35 0 -0.000030 -0.001829 1.789346 4 35 0 -0.000025 0.001429 -1.789338 5 17 0 2.746985 1.830663 0.001580 6 17 0 -2.747021 1.830665 0.001689 7 17 0 -2.747423 -1.830366 -0.001694 8 17 0 2.747627 -1.830207 -0.001595 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5188559 0.2996532 0.2932748 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 750.2679471312 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.01D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000238 -0.000010 0.000007 Ang= -0.03 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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. 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) = -2352.40630167 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000717699 0.000003377 -0.000001034 2 13 -0.000710317 -0.000001672 0.000001014 3 35 0.000000324 -0.000001458 0.000454075 4 35 0.000000828 0.000000040 -0.000453447 5 17 0.000266482 -0.000199915 -0.000001469 6 17 -0.000270145 -0.000198670 0.000000038 7 17 -0.000270746 0.000197381 0.000000128 8 17 0.000265876 0.000200916 0.000000695 ------------------------------------------------------------------- Cartesian Forces: Max 0.000717699 RMS 0.000279748 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000304661 RMS 0.000175031 Search for a local minimum. Step number 3 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -5.87D-04 DEPred=-6.60D-04 R= 8.89D-01 TightC=F SS= 1.41D+00 RLast= 8.56D-02 DXNew= 8.4853D-01 2.5674D-01 Trust test= 8.89D-01 RLast= 8.56D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.06769 0.07157 0.08192 0.08307 Eigenvalues --- 0.09866 0.13912 0.13912 0.13912 0.13912 Eigenvalues --- 0.15410 0.16488 0.17354 0.17900 0.20696 Eigenvalues --- 0.20696 0.20696 0.25091 RFO step: Lambda=-5.35228523D-06 EMin= 2.30000081D-03 Quartic linear search produced a step of -0.03606. Iteration 1 RMS(Cart)= 0.00112301 RMS(Int)= 0.00000046 Iteration 2 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.70804 -0.00022 -0.00003 -0.00325 -0.00328 4.70476 R2 4.70800 -0.00022 -0.00003 -0.00324 -0.00327 4.70473 R3 3.95411 0.00030 0.00152 0.00015 0.00168 3.95579 R4 3.95412 0.00030 0.00152 0.00015 0.00167 3.95579 R5 4.70799 -0.00023 -0.00003 -0.00325 -0.00328 4.70471 R6 4.70802 -0.00023 -0.00003 -0.00325 -0.00328 4.70474 R7 3.95413 0.00030 0.00152 0.00015 0.00167 3.95580 R8 3.95412 0.00030 0.00152 0.00015 0.00168 3.95579 A1 1.60246 -0.00020 -0.00008 -0.00058 -0.00066 1.60181 A2 1.91461 0.00012 -0.00006 0.00062 0.00056 1.91518 A3 1.91459 0.00013 -0.00006 0.00064 0.00058 1.91517 A4 1.91464 0.00012 -0.00006 0.00062 0.00056 1.91520 A5 1.91459 0.00013 -0.00006 0.00064 0.00058 1.91516 A6 2.13017 -0.00027 0.00023 -0.00162 -0.00138 2.12878 A7 1.60247 -0.00020 -0.00008 -0.00057 -0.00066 1.60182 A8 1.91468 0.00012 -0.00006 0.00060 0.00054 1.91522 A9 1.91466 0.00012 -0.00006 0.00061 0.00055 1.91522 A10 1.91460 0.00012 -0.00006 0.00063 0.00057 1.91517 A11 1.91470 0.00012 -0.00006 0.00060 0.00054 1.91524 A12 2.13000 -0.00026 0.00023 -0.00156 -0.00133 2.12867 A13 1.53912 0.00020 0.00008 0.00058 0.00066 1.53978 A14 1.53913 0.00020 0.00008 0.00057 0.00066 1.53978 D1 0.00020 0.00000 0.00000 -0.00013 -0.00012 0.00007 D2 -1.94917 -0.00008 0.00011 -0.00067 -0.00056 -1.94973 D3 1.94949 0.00008 -0.00011 0.00044 0.00034 1.94983 D4 -0.00020 0.00000 0.00000 0.00013 0.00012 -0.00007 D5 1.94914 0.00008 -0.00011 0.00068 0.00057 1.94971 D6 -1.94950 -0.00008 0.00011 -0.00044 -0.00033 -1.94983 D7 -0.00020 0.00000 0.00000 0.00013 0.00012 -0.00007 D8 1.94913 0.00008 -0.00011 0.00068 0.00057 1.94971 D9 -1.94963 -0.00007 0.00010 -0.00040 -0.00029 -1.94993 D10 0.00020 0.00000 0.00000 -0.00013 -0.00012 0.00007 D11 -1.94921 -0.00007 0.00011 -0.00066 -0.00055 -1.94976 D12 1.94960 0.00007 -0.00010 0.00041 0.00030 1.94990 Item Value Threshold Converged? Maximum Force 0.000305 0.000450 YES RMS Force 0.000175 0.000300 YES Maximum Displacement 0.003437 0.001800 NO RMS Displacement 0.001123 0.001200 YES Predicted change in Energy=-3.563910D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.732933 -0.000019 0.000070 2 13 0 1.732925 -0.000132 -0.000025 3 35 0 -0.000034 0.000779 -1.787505 4 35 0 0.000041 -0.000755 1.787550 5 17 0 2.748167 -1.830781 -0.000758 6 17 0 -2.748266 -1.830608 -0.000726 7 17 0 -2.748269 1.830572 0.000883 8 17 0 2.748565 1.830291 0.000701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.465858 0.000000 3 Br 2.489652 2.489625 0.000000 4 Br 2.489635 2.489641 3.575056 0.000000 5 Cl 4.840656 2.093321 3.754955 3.754895 0.000000 6 Cl 2.093313 4.840632 3.754909 3.754929 5.496434 7 Cl 2.093316 4.840721 3.754900 3.754883 6.604266 8 Cl 4.840853 2.093316 3.754942 3.754988 3.661072 6 7 8 6 Cl 0.000000 7 Cl 3.661180 0.000000 8 Cl 6.604342 5.496834 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.732954 0.000013 -0.000047 2 13 0 1.732904 0.000016 0.000048 3 35 0 -0.000055 -0.000840 1.787529 4 35 0 0.000020 0.000693 -1.787527 5 17 0 2.748204 1.830633 0.000781 6 17 0 -2.748230 1.830634 0.000750 7 17 0 -2.748348 -1.830547 -0.000860 8 17 0 2.748485 -1.830439 -0.000677 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5193785 0.2995222 0.2933312 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 750.1986523444 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.01D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000240 0.000010 0.000003 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=31230093. 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) = -2352.40630614 A.U. after 7 cycles NFock= 7 Conv=0.46D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000192829 0.000001751 -0.000000735 2 13 -0.000186869 -0.000001732 0.000000876 3 35 -0.000000187 -0.000000488 0.000084430 4 35 0.000000336 0.000000309 -0.000084369 5 17 0.000111186 0.000029871 -0.000000862 6 17 -0.000113816 0.000030402 0.000000240 7 17 -0.000114135 -0.000031120 -0.000000001 8 17 0.000110656 -0.000028994 0.000000421 ------------------------------------------------------------------- Cartesian Forces: Max 0.000192829 RMS 0.000076532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000219820 RMS 0.000082954 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= -4.48D-06 DEPred=-3.56D-06 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 7.99D-03 DXNew= 8.4853D-01 2.3973D-02 Trust test= 1.26D+00 RLast= 7.99D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.06288 0.06769 0.08196 0.08307 Eigenvalues --- 0.09867 0.13266 0.13906 0.13906 0.13906 Eigenvalues --- 0.13907 0.16489 0.17354 0.18847 0.20696 Eigenvalues --- 0.20696 0.20696 0.22526 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-6.76072569D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.36860 -0.36860 Iteration 1 RMS(Cart)= 0.00141723 RMS(Int)= 0.00000068 Iteration 2 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.70476 -0.00002 -0.00121 0.00017 -0.00104 4.70372 R2 4.70473 -0.00002 -0.00121 0.00018 -0.00102 4.70371 R3 3.95579 0.00003 0.00062 -0.00023 0.00039 3.95618 R4 3.95579 0.00003 0.00062 -0.00023 0.00039 3.95618 R5 4.70471 -0.00002 -0.00121 0.00019 -0.00102 4.70369 R6 4.70474 -0.00002 -0.00121 0.00018 -0.00103 4.70371 R7 3.95580 0.00003 0.00062 -0.00023 0.00039 3.95619 R8 3.95579 0.00003 0.00062 -0.00023 0.00039 3.95619 A1 1.60181 -0.00009 -0.00024 -0.00021 -0.00045 1.60136 A2 1.91518 0.00009 0.00021 0.00052 0.00073 1.91591 A3 1.91517 0.00009 0.00021 0.00053 0.00074 1.91591 A4 1.91520 0.00009 0.00021 0.00052 0.00072 1.91592 A5 1.91516 0.00009 0.00021 0.00053 0.00074 1.91591 A6 2.12878 -0.00022 -0.00051 -0.00150 -0.00201 2.12677 A7 1.60182 -0.00009 -0.00024 -0.00021 -0.00045 1.60136 A8 1.91522 0.00009 0.00020 0.00051 0.00071 1.91593 A9 1.91522 0.00009 0.00020 0.00051 0.00071 1.91593 A10 1.91517 0.00009 0.00021 0.00053 0.00074 1.91591 A11 1.91524 0.00008 0.00020 0.00050 0.00070 1.91594 A12 2.12867 -0.00021 -0.00049 -0.00146 -0.00195 2.12672 A13 1.53978 0.00009 0.00024 0.00021 0.00045 1.54023 A14 1.53978 0.00009 0.00024 0.00021 0.00045 1.54023 D1 0.00007 0.00000 -0.00005 -0.00004 -0.00009 -0.00002 D2 -1.94973 -0.00007 -0.00021 -0.00061 -0.00081 -1.95055 D3 1.94983 0.00007 0.00012 0.00054 0.00067 1.95050 D4 -0.00007 0.00000 0.00005 0.00004 0.00009 0.00002 D5 1.94971 0.00007 0.00021 0.00061 0.00082 1.95053 D6 -1.94983 -0.00007 -0.00012 -0.00054 -0.00066 -1.95050 D7 -0.00007 0.00000 0.00005 0.00004 0.00009 0.00002 D8 1.94971 0.00007 0.00021 0.00061 0.00082 1.95053 D9 -1.94993 -0.00007 -0.00011 -0.00050 -0.00061 -1.95054 D10 0.00007 0.00000 -0.00005 -0.00004 -0.00009 -0.00002 D11 -1.94976 -0.00007 -0.00020 -0.00060 -0.00080 -1.95056 D12 1.94990 0.00007 0.00011 0.00051 0.00062 1.95053 Item Value Threshold Converged? Maximum Force 0.000220 0.000450 YES RMS Force 0.000083 0.000300 YES Maximum Displacement 0.003890 0.001800 NO RMS Displacement 0.001417 0.001200 NO Predicted change in Energy=-1.035004D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.732944 -0.000014 0.000067 2 13 0 1.732965 -0.000148 -0.000019 3 35 0 -0.000020 0.000659 -1.786720 4 35 0 0.000054 -0.000860 1.786770 5 17 0 2.750219 -1.829914 -0.000782 6 17 0 -2.750325 -1.829703 -0.000712 7 17 0 -2.750120 1.829791 0.000868 8 17 0 2.750366 1.829533 0.000718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.465909 0.000000 3 Br 2.489103 2.489084 0.000000 4 Br 2.489094 2.489095 3.573490 0.000000 5 Cl 4.842239 2.093525 3.755580 3.755554 0.000000 6 Cl 2.093520 4.842227 3.755559 3.755574 5.500543 7 Cl 2.093522 4.842182 3.755562 3.755554 6.606600 8 Cl 4.842242 2.093523 3.755575 3.755601 3.659447 6 7 8 6 Cl 0.000000 7 Cl 3.659494 0.000000 8 Cl 6.606634 5.500486 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.732967 -0.000006 -0.000043 2 13 0 1.732942 -0.000005 0.000043 3 35 0 -0.000044 -0.000745 1.786744 4 35 0 0.000030 0.000774 -1.786746 5 17 0 2.750265 1.829722 0.000806 6 17 0 -2.750278 1.829722 0.000736 7 17 0 -2.750213 -1.829772 -0.000844 8 17 0 2.750273 -1.829725 -0.000694 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5198409 0.2993318 0.2931516 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 750.1255865747 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.01D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000003 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=31230093. 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) = -2352.40630754 A.U. after 7 cycles NFock= 7 Conv=0.19D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000003615 0.000000386 -0.000000433 2 13 0.000007060 -0.000001181 0.000000527 3 35 -0.000000423 0.000000093 -0.000034063 4 35 -0.000000055 0.000000386 0.000033885 5 17 0.000033687 0.000052416 -0.000000426 6 17 -0.000034985 0.000052372 0.000000164 7 17 -0.000035087 -0.000052578 0.000000067 8 17 0.000033419 -0.000051894 0.000000279 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052578 RMS 0.000027408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000107468 RMS 0.000042043 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= -1.40D-06 DEPred=-1.04D-06 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 4.70D-03 DXNew= 8.4853D-01 1.4095D-02 Trust test= 1.35D+00 RLast= 4.70D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00230 0.05757 0.06769 0.08197 0.08306 Eigenvalues --- 0.09862 0.11132 0.13904 0.13904 0.13904 Eigenvalues --- 0.13904 0.16485 0.17352 0.17954 0.20696 Eigenvalues --- 0.20696 0.20696 0.21984 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-2.00682462D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.11860 -1.52261 0.40401 Iteration 1 RMS(Cart)= 0.00137248 RMS(Int)= 0.00000048 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.70372 0.00004 0.00016 0.00017 0.00034 4.70406 R2 4.70371 0.00004 0.00018 0.00018 0.00035 4.70406 R3 3.95618 -0.00003 -0.00024 0.00011 -0.00013 3.95605 R4 3.95618 -0.00003 -0.00024 0.00011 -0.00013 3.95605 R5 4.70369 0.00004 0.00018 0.00018 0.00036 4.70405 R6 4.70371 0.00004 0.00017 0.00018 0.00035 4.70406 R7 3.95619 -0.00003 -0.00024 0.00011 -0.00014 3.95605 R8 3.95619 -0.00003 -0.00024 0.00011 -0.00013 3.95605 A1 1.60136 -0.00003 -0.00024 -0.00005 -0.00029 1.60106 A2 1.91591 0.00004 0.00059 0.00001 0.00060 1.91651 A3 1.91591 0.00004 0.00060 0.00001 0.00061 1.91652 A4 1.91592 0.00004 0.00058 0.00001 0.00059 1.91652 A5 1.91591 0.00004 0.00060 0.00001 0.00061 1.91652 A6 2.12677 -0.00011 -0.00169 0.00000 -0.00170 2.12507 A7 1.60136 -0.00003 -0.00024 -0.00005 -0.00030 1.60107 A8 1.91593 0.00004 0.00057 0.00001 0.00058 1.91652 A9 1.91593 0.00004 0.00058 0.00001 0.00059 1.91652 A10 1.91591 0.00004 0.00059 0.00001 0.00061 1.91651 A11 1.91594 0.00004 0.00057 0.00001 0.00057 1.91652 A12 2.12672 -0.00010 -0.00165 0.00000 -0.00165 2.12507 A13 1.54023 0.00003 0.00024 0.00005 0.00029 1.54053 A14 1.54023 0.00003 0.00024 0.00005 0.00029 1.54053 D1 -0.00002 0.00000 -0.00005 0.00004 -0.00001 -0.00002 D2 -1.95055 -0.00004 -0.00068 0.00005 -0.00064 -1.95118 D3 1.95050 0.00004 0.00061 0.00003 0.00064 1.95113 D4 0.00002 0.00000 0.00005 -0.00004 0.00001 0.00002 D5 1.95053 0.00004 0.00069 -0.00004 0.00065 1.95118 D6 -1.95050 -0.00004 -0.00061 -0.00003 -0.00064 -1.95113 D7 0.00002 0.00000 0.00005 -0.00004 0.00001 0.00002 D8 1.95053 0.00004 0.00069 -0.00004 0.00065 1.95118 D9 -1.95054 -0.00004 -0.00057 -0.00003 -0.00059 -1.95113 D10 -0.00002 0.00000 -0.00005 0.00004 -0.00001 -0.00002 D11 -1.95056 -0.00004 -0.00067 0.00005 -0.00063 -1.95118 D12 1.95053 0.00004 0.00058 0.00003 0.00061 1.95113 Item Value Threshold Converged? Maximum Force 0.000107 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.003602 0.001800 NO RMS Displacement 0.001372 0.001200 NO Predicted change in Energy=-3.200515D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.733322 -0.000007 0.000062 2 13 0 1.733370 -0.000158 -0.000014 3 35 0 -0.000012 0.000641 -1.786599 4 35 0 0.000062 -0.000866 1.786648 5 17 0 2.752120 -1.829009 -0.000802 6 17 0 -2.752231 -1.828769 -0.000697 7 17 0 -2.752011 1.828877 0.000856 8 17 0 2.752220 1.828636 0.000735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.466692 0.000000 3 Br 2.489282 2.489277 0.000000 4 Br 2.489279 2.489280 3.573248 0.000000 5 Cl 4.844011 2.093453 3.756451 3.756448 0.000000 6 Cl 2.093452 4.844009 3.756447 3.756454 5.504351 7 Cl 2.093452 4.843966 3.756453 3.756450 6.608751 8 Cl 4.843968 2.093453 3.756449 3.756453 3.657645 6 7 8 6 Cl 0.000000 7 Cl 3.657646 0.000000 8 Cl 6.608751 5.504231 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.733347 -0.000006 -0.000003 2 13 0 1.733345 -0.000006 0.000002 3 35 0 0.000000 0.000084 1.786623 4 35 0 0.000001 -0.000036 -1.786624 5 17 0 2.752175 1.828800 -0.000065 6 17 0 -2.752176 1.828800 -0.000056 7 17 0 -2.752115 -1.828846 0.000058 8 17 0 2.752116 -1.828845 0.000065 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5201273 0.2991441 0.2929039 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 750.0438576131 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.02D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000228 -0.000010 0.000003 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=31230093. 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) = -2352.40630798 A.U. after 6 cycles NFock= 6 Conv=0.67D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000012716 -0.000000183 -0.000000173 2 13 0.000013226 -0.000000198 0.000000127 3 35 -0.000000204 0.000000158 -0.000001530 4 35 -0.000000093 0.000000114 0.000001500 5 17 -0.000000988 0.000002978 -0.000000031 6 17 0.000000885 0.000002841 0.000000108 7 17 0.000000897 -0.000002788 -0.000000012 8 17 -0.000001008 -0.000002921 0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013226 RMS 0.000003970 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007271 RMS 0.000003224 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= -4.34D-07 DEPred=-3.20D-07 R= 1.35D+00 Trust test= 1.35D+00 RLast= 3.54D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00230 0.06200 0.06769 0.08198 0.08306 Eigenvalues --- 0.08646 0.09858 0.13904 0.13904 0.13904 Eigenvalues --- 0.13904 0.16481 0.17349 0.17599 0.20696 Eigenvalues --- 0.20696 0.20696 0.21859 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-9.06572758D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.12733 -0.23784 0.14056 -0.03005 Iteration 1 RMS(Cart)= 0.00006037 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.70406 0.00000 0.00006 0.00000 0.00006 4.70412 R2 4.70406 0.00000 0.00006 0.00000 0.00006 4.70412 R3 3.95605 0.00000 -0.00001 -0.00001 -0.00002 3.95603 R4 3.95605 0.00000 -0.00001 -0.00001 -0.00002 3.95603 R5 4.70405 0.00000 0.00006 0.00001 0.00007 4.70412 R6 4.70406 0.00000 0.00006 0.00000 0.00006 4.70412 R7 3.95605 0.00000 -0.00001 -0.00001 -0.00002 3.95603 R8 3.95605 0.00000 -0.00001 -0.00001 -0.00002 3.95603 A1 1.60106 -0.00001 -0.00001 -0.00003 -0.00004 1.60103 A2 1.91651 0.00000 0.00001 0.00000 0.00002 1.91653 A3 1.91652 0.00000 0.00001 0.00000 0.00001 1.91653 A4 1.91652 0.00000 0.00001 0.00000 0.00001 1.91653 A5 1.91652 0.00000 0.00001 0.00000 0.00001 1.91653 A6 2.12507 0.00000 -0.00004 0.00001 -0.00002 2.12505 A7 1.60107 -0.00001 -0.00001 -0.00003 -0.00004 1.60103 A8 1.91652 0.00000 0.00001 0.00000 0.00001 1.91653 A9 1.91652 0.00000 0.00001 0.00000 0.00001 1.91653 A10 1.91651 0.00000 0.00001 0.00000 0.00002 1.91653 A11 1.91652 0.00000 0.00001 0.00000 0.00001 1.91653 A12 2.12507 0.00000 -0.00003 0.00001 -0.00002 2.12504 A13 1.54053 0.00001 0.00001 0.00003 0.00004 1.54057 A14 1.54053 0.00001 0.00001 0.00003 0.00004 1.54057 D1 -0.00002 0.00000 0.00000 0.00001 0.00002 -0.00001 D2 -1.95118 0.00000 -0.00001 0.00002 0.00001 -1.95117 D3 1.95113 0.00000 0.00002 0.00000 0.00002 1.95115 D4 0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00001 D5 1.95118 0.00000 0.00001 -0.00002 -0.00001 1.95116 D6 -1.95113 0.00000 -0.00002 0.00000 -0.00002 -1.95115 D7 0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00001 D8 1.95118 0.00000 0.00001 -0.00002 -0.00001 1.95117 D9 -1.95113 0.00000 -0.00002 0.00000 -0.00002 -1.95115 D10 -0.00002 0.00000 0.00000 0.00001 0.00002 -0.00001 D11 -1.95118 0.00000 -0.00001 0.00002 0.00001 -1.95117 D12 1.95113 0.00000 0.00002 0.00000 0.00002 1.95115 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000182 0.001800 YES RMS Displacement 0.000060 0.001200 YES Predicted change in Energy=-1.218594D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.4893 -DE/DX = 0.0 ! ! R2 R(1,4) 2.4893 -DE/DX = 0.0 ! ! R3 R(1,6) 2.0935 -DE/DX = 0.0 ! ! R4 R(1,7) 2.0935 -DE/DX = 0.0 ! ! R5 R(2,3) 2.4893 -DE/DX = 0.0 ! ! R6 R(2,4) 2.4893 -DE/DX = 0.0 ! ! R7 R(2,5) 2.0935 -DE/DX = 0.0 ! ! R8 R(2,8) 2.0935 -DE/DX = 0.0 ! ! A1 A(3,1,4) 91.7343 -DE/DX = 0.0 ! ! A2 A(3,1,6) 109.808 -DE/DX = 0.0 ! ! A3 A(3,1,7) 109.8083 -DE/DX = 0.0 ! ! A4 A(4,1,6) 109.8084 -DE/DX = 0.0 ! ! A5 A(4,1,7) 109.8082 -DE/DX = 0.0 ! ! A6 A(6,1,7) 121.7575 -DE/DX = 0.0 ! ! A7 A(3,2,4) 91.7344 -DE/DX = 0.0 ! ! A8 A(3,2,5) 109.8083 -DE/DX = 0.0 ! ! A9 A(3,2,8) 109.8083 -DE/DX = 0.0 ! ! A10 A(4,2,5) 109.8081 -DE/DX = 0.0 ! ! A11 A(4,2,8) 109.8083 -DE/DX = 0.0 ! ! A12 A(5,2,8) 121.7574 -DE/DX = 0.0 ! ! A13 A(1,3,2) 88.2657 -DE/DX = 0.0 ! ! A14 A(1,4,2) 88.2657 -DE/DX = 0.0 ! ! D1 D(4,1,3,2) -0.0014 -DE/DX = 0.0 ! ! D2 D(6,1,3,2) -111.7946 -DE/DX = 0.0 ! ! D3 D(7,1,3,2) 111.7917 -DE/DX = 0.0 ! ! D4 D(3,1,4,2) 0.0014 -DE/DX = 0.0 ! ! D5 D(6,1,4,2) 111.7942 -DE/DX = 0.0 ! ! D6 D(7,1,4,2) -111.7917 -DE/DX = 0.0 ! ! D7 D(4,2,3,1) 0.0014 -DE/DX = 0.0 ! ! D8 D(5,2,3,1) 111.7943 -DE/DX = 0.0 ! ! D9 D(8,2,3,1) -111.7918 -DE/DX = 0.0 ! ! D10 D(3,2,4,1) -0.0014 -DE/DX = 0.0 ! ! D11 D(5,2,4,1) -111.7945 -DE/DX = 0.0 ! ! D12 D(8,2,4,1) 111.7918 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.733322 -0.000007 0.000062 2 13 0 1.733370 -0.000158 -0.000014 3 35 0 -0.000012 0.000641 -1.786599 4 35 0 0.000062 -0.000866 1.786648 5 17 0 2.752120 -1.829009 -0.000802 6 17 0 -2.752231 -1.828769 -0.000697 7 17 0 -2.752011 1.828877 0.000856 8 17 0 2.752220 1.828636 0.000735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.466692 0.000000 3 Br 2.489282 2.489277 0.000000 4 Br 2.489279 2.489280 3.573248 0.000000 5 Cl 4.844011 2.093453 3.756451 3.756448 0.000000 6 Cl 2.093452 4.844009 3.756447 3.756454 5.504351 7 Cl 2.093452 4.843966 3.756453 3.756450 6.608751 8 Cl 4.843968 2.093453 3.756449 3.756453 3.657645 6 7 8 6 Cl 0.000000 7 Cl 3.657646 0.000000 8 Cl 6.608751 5.504231 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.733347 -0.000006 -0.000003 2 13 0 1.733345 -0.000006 0.000002 3 35 0 0.000000 0.000084 1.786623 4 35 0 0.000001 -0.000036 -1.786624 5 17 0 2.752175 1.828800 -0.000065 6 17 0 -2.752176 1.828800 -0.000056 7 17 0 -2.752115 -1.828846 0.000058 8 17 0 2.752116 -1.828845 0.000065 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5201273 0.2991441 0.2929039 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.53735-101.53735-101.53734-101.53733 -56.15905 Alpha occ. eigenvalues -- -56.15905 -9.47114 -9.47112 -9.47109 -9.47109 Alpha occ. eigenvalues -- -7.23077 -7.23077 -7.23075 -7.23075 -7.22606 Alpha occ. eigenvalues -- -7.22606 -7.22604 -7.22603 -7.22588 -7.22586 Alpha occ. eigenvalues -- -7.22585 -7.22585 -4.24814 -4.24814 -2.80225 Alpha occ. eigenvalues -- -2.80225 -2.80142 -2.80142 -2.79925 -2.79924 Alpha occ. eigenvalues -- -0.85444 -0.84201 -0.83147 -0.83134 -0.83025 Alpha occ. eigenvalues -- -0.82361 -0.49395 -0.48452 -0.43059 -0.42575 Alpha occ. eigenvalues -- -0.41812 -0.40559 -0.40315 -0.38053 -0.37062 Alpha occ. eigenvalues -- -0.36916 -0.35835 -0.35662 -0.35471 -0.34942 Alpha occ. eigenvalues -- -0.34690 -0.34239 -0.33788 -0.33500 Alpha virt. eigenvalues -- -0.06865 -0.06245 -0.03017 0.01473 0.01664 Alpha virt. eigenvalues -- 0.02759 0.02921 0.04716 0.08945 0.11971 Alpha virt. eigenvalues -- 0.13535 0.14951 0.16251 0.17930 0.18188 Alpha virt. eigenvalues -- 0.21437 0.32015 0.32840 0.32972 0.33800 Alpha virt. eigenvalues -- 0.34030 0.34116 0.34780 0.41250 0.43199 Alpha virt. eigenvalues -- 0.43428 0.43574 0.45080 0.45510 0.46125 Alpha virt. eigenvalues -- 0.48468 0.50128 0.50688 0.53933 0.55141 Alpha virt. eigenvalues -- 0.55992 0.57300 0.59707 0.60594 0.61069 Alpha virt. eigenvalues -- 0.61897 0.62564 0.62891 0.64005 0.67435 Alpha virt. eigenvalues -- 0.68137 0.68425 0.79571 0.84946 0.85002 Alpha virt. eigenvalues -- 0.85079 0.85220 0.85303 0.85405 0.85561 Alpha virt. eigenvalues -- 0.86536 0.89334 0.90278 0.91714 0.92673 Alpha virt. eigenvalues -- 0.94964 0.95381 0.98986 1.01984 1.20468 Alpha virt. eigenvalues -- 1.21261 1.27166 1.27696 19.05625 19.81321 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.303530 -0.036940 0.213354 0.213355 -0.004221 0.412330 2 Al -0.036940 11.303530 0.213355 0.213354 0.412329 -0.004221 3 Br 0.213354 0.213355 6.815765 -0.047317 -0.017821 -0.017822 4 Br 0.213355 0.213354 -0.047317 6.815765 -0.017821 -0.017821 5 Cl -0.004221 0.412329 -0.017821 -0.017821 16.828096 0.000048 6 Cl 0.412330 -0.004221 -0.017822 -0.017821 0.000048 16.828095 7 Cl 0.412329 -0.004221 -0.017821 -0.017822 -0.000001 -0.017300 8 Cl -0.004221 0.412329 -0.017822 -0.017821 -0.017300 -0.000001 7 8 1 Al 0.412329 -0.004221 2 Al -0.004221 0.412329 3 Br -0.017821 -0.017822 4 Br -0.017822 -0.017821 5 Cl -0.000001 -0.017300 6 Cl -0.017300 -0.000001 7 Cl 16.828095 0.000048 8 Cl 0.000048 16.828096 Mulliken charges: 1 1 Al 0.490485 2 Al 0.490485 3 Br -0.123871 4 Br -0.123871 5 Cl -0.183307 6 Cl -0.183307 7 Cl -0.183306 8 Cl -0.183307 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.490485 2 Al 0.490485 3 Br -0.123871 4 Br -0.123871 5 Cl -0.183307 6 Cl -0.183307 7 Cl -0.183306 8 Cl -0.183307 Electronic spatial extent (au): = 3338.3712 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -115.7052 YY= -114.1690 ZZ= -104.1843 XY= 0.0000 XZ= 0.0000 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3524 YY= -2.8162 ZZ= 7.1685 XY= 0.0000 XZ= 0.0000 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0002 YYY= 0.0020 ZZZ= 0.0000 XYY= -0.0001 XXY= 0.0003 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0006 YYZ= 0.0000 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2990.9893 YYYY= -1155.0031 ZZZZ= -708.5630 XXXY= 0.0000 XXXZ= 0.0001 YYYX= 0.0000 YYYZ= 0.0065 ZZZX= 0.0000 ZZZY= 0.0079 XXYY= -710.1497 XXZZ= -580.2802 YYZZ= -317.4752 XXYZ= 0.0043 YYXZ= -0.0001 ZZXY= 0.0000 N-N= 7.500438576131D+02 E-N=-7.084762912880D+03 KE= 2.329846365544D+03 1\1\GINC-CX1-15-35-1\FOpt\RB3LYP\Gen\Al2Br2Cl4\SCAN-USER-1\15-Oct-2013 \0\\# opt b3lyp/gen geom=connectivity gfinput pseudo=read\\AlCl2Br Iso mer 3 Optimisation GEN no2\\0,1\Al,-1.7333224667,-0.0000071947,0.00006 23655\Al,1.7333697199,-0.0001582519,-0.0000140857\Br,-0.0000120085,0.0 006409735,-1.7865994475\Br,0.0000622252,-0.0008662134,1.7866480208\Cl, 2.7521201572,-1.829008539,-0.0008017308\Cl,-2.75223072,-1.8287687239,- 0.0006966439\Cl,-2.7520108554,1.8288766668,0.0008564094\Cl,2.752219948 2,1.8286362826,0.0007351122\\Version=ES64L-G09RevD.01\State=1-A\HF=-23 52.406308\RMSD=6.672e-09\RMSF=3.970e-06\Dipole=-0.00001,-0.0000135,0.0 000017\Quadrupole=-3.2358992,-2.0937387,5.3296379,0.0000513,0.0001581, -0.0031359\PG=C01 [X(Al2Br2Cl4)]\\@ ON THE CHOICE OF THE CORRECT LANGUAGE - I SPEAK SPANISH TO GOD, ITALIAN TO WOMEN, FRENCH TO MEN, AND GERMAN TO MY HORSE. -- CHARLES V Job cpu time: 0 days 0 hours 2 minutes 57.7 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 15 14:07:02 2013.