Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/69826/Gau-13047.inp -scrdir=/home/scan-user-1/run/69826/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 13048. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 22-Jan-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3677093.cx1b/rwf ----------------------------------------------------- # opt b3lyp/gen geom=connectivity pseudo=read gfinput ----------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=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=15/3(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=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------- Al2Cl4Br2_1 opt --------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: Al 2.2537 2.24108 0.00012 Al -0.26662 -0.05271 0.00008 Br 2.15355 -0.24919 0. Br -0.13621 2.26195 -0.00047 Cl -1.18011 -0.96681 1.82972 Cl -1.18077 -0.9671 -1.82908 Cl 3.16733 3.15553 1.82951 Cl 3.16769 3.15473 -1.82949 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.4923 estimate D2E/DX2 ! ! R2 R(1,4) 2.39 estimate D2E/DX2 ! ! R3 R(1,7) 2.24 estimate D2E/DX2 ! ! R4 R(1,8) 2.24 estimate D2E/DX2 ! ! R5 R(2,3) 2.4281 estimate D2E/DX2 ! ! R6 R(2,4) 2.3183 estimate D2E/DX2 ! ! R7 R(2,5) 2.24 estimate D2E/DX2 ! ! R8 R(2,6) 2.24 estimate D2E/DX2 ! ! A1 A(3,1,4) 88.1973 estimate D2E/DX2 ! ! A2 A(3,1,7) 115.1085 estimate D2E/DX2 ! ! A3 A(3,1,8) 115.0814 estimate D2E/DX2 ! ! A4 A(4,1,7) 113.8593 estimate D2E/DX2 ! ! A5 A(4,1,8) 113.8445 estimate D2E/DX2 ! ! A6 A(7,1,8) 109.5196 estimate D2E/DX2 ! ! A7 A(3,2,4) 91.4163 estimate D2E/DX2 ! ! A8 A(3,2,5) 111.9302 estimate D2E/DX2 ! ! A9 A(3,2,6) 111.9443 estimate D2E/DX2 ! ! A10 A(4,2,5) 115.5037 estimate D2E/DX2 ! ! A11 A(4,2,6) 115.4881 estimate D2E/DX2 ! ! A12 A(5,2,6) 109.5109 estimate D2E/DX2 ! ! A13 A(1,3,2) 87.6617 estimate D2E/DX2 ! ! A14 A(1,4,2) 92.7246 estimate D2E/DX2 ! ! D1 D(4,1,3,2) -0.0159 estimate D2E/DX2 ! ! D2 D(7,1,3,2) 115.5899 estimate D2E/DX2 ! ! D3 D(8,1,3,2) -115.5998 estimate D2E/DX2 ! ! D4 D(3,1,4,2) 0.0166 estimate D2E/DX2 ! ! D5 D(7,1,4,2) -116.746 estimate D2E/DX2 ! ! D6 D(8,1,4,2) 116.7463 estimate D2E/DX2 ! ! D7 D(4,2,3,1) 0.0163 estimate D2E/DX2 ! ! D8 D(5,2,3,1) -118.2943 estimate D2E/DX2 ! ! D9 D(6,2,3,1) 118.3133 estimate D2E/DX2 ! ! D10 D(3,2,4,1) -0.017 estimate D2E/DX2 ! ! D11 D(5,2,4,1) 115.1792 estimate D2E/DX2 ! ! D12 D(6,2,4,1) -115.2254 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 2.253700 2.241084 0.000119 2 13 0 -0.266624 -0.052715 0.000082 3 35 0 2.153555 -0.249187 0.000000 4 35 0 -0.136209 2.261949 -0.000470 5 17 0 -1.180109 -0.966813 1.829718 6 17 0 -1.180769 -0.967100 -1.829081 7 17 0 3.167331 3.155532 1.829507 8 17 0 3.167693 3.154730 -1.829490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.407865 0.000000 3 Br 2.492284 2.428140 0.000000 4 Br 2.390000 2.318335 3.398355 0.000000 5 Cl 5.042726 2.240000 3.869906 3.855415 0.000000 6 Cl 5.043213 2.240000 3.870227 3.855085 3.658799 7 Cl 2.240000 5.042984 3.995867 3.880810 5.991157 8 Cl 2.240000 5.042774 3.995267 3.880482 7.019993 6 7 8 6 Cl 0.000000 7 Cl 7.020495 0.000000 8 Cl 5.991545 3.658997 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 1.724665 0.000141 0.012055 2 13 0 -1.682084 0.000071 -0.075174 3 35 0 -0.070416 0.000611 1.740974 4 35 0 0.013370 -0.001019 -1.656348 5 17 0 -2.974077 1.829715 -0.047685 6 17 0 -2.974748 -1.829084 -0.046686 7 17 0 3.017001 1.829522 -0.016834 8 17 0 3.016712 -1.829475 -0.014756 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5468364 0.2704986 0.2687570 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 124 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 722.9459631020 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 One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 669 LenP2D= 3919. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T NBF= 124 NBsUse= 124 1.00D-06 NBFU= 124 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess 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 of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=37524096. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.37390884 A.U. after 12 cycles Convg = 0.6399D-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 -- -101.53715-101.53714-101.53014-101.53014 -56.18793 Alpha occ. eigenvalues -- -56.17779 -9.46862 -9.46860 -9.46171 -9.46170 Alpha occ. eigenvalues -- -7.22894 -7.22892 -7.22359 -7.22356 -7.22325 Alpha occ. eigenvalues -- -7.22323 -7.22192 -7.22191 -7.21671 -7.21669 Alpha occ. eigenvalues -- -7.21641 -7.21641 -4.27303 -4.26463 -2.82764 Alpha occ. eigenvalues -- -2.82597 -2.82422 -2.81914 -2.81764 -2.81573 Alpha occ. eigenvalues -- -0.88955 -0.85152 -0.82691 -0.82014 -0.81837 Alpha occ. eigenvalues -- -0.81211 -0.51993 -0.50479 -0.45630 -0.42799 Alpha occ. eigenvalues -- -0.42734 -0.40514 -0.39743 -0.39087 -0.38901 Alpha occ. eigenvalues -- -0.37213 -0.35031 -0.35006 -0.34406 -0.34069 Alpha occ. eigenvalues -- -0.33882 -0.33199 -0.33079 -0.32464 Alpha virt. eigenvalues -- -0.10235 -0.08167 -0.04876 -0.00457 0.00360 Alpha virt. eigenvalues -- 0.00887 0.01383 0.02514 0.07894 0.11389 Alpha virt. eigenvalues -- 0.12847 0.13413 0.14466 0.16622 0.17057 Alpha virt. eigenvalues -- 0.18852 0.31007 0.32991 0.33677 0.34020 Alpha virt. eigenvalues -- 0.34500 0.35094 0.36622 0.40259 0.42157 Alpha virt. eigenvalues -- 0.43221 0.43873 0.46208 0.47497 0.48215 Alpha virt. eigenvalues -- 0.48385 0.50375 0.50476 0.51977 0.53216 Alpha virt. eigenvalues -- 0.53667 0.54004 0.57608 0.57984 0.59206 Alpha virt. eigenvalues -- 0.59980 0.60776 0.62883 0.63020 0.63789 Alpha virt. eigenvalues -- 0.65055 0.67460 0.78710 0.85733 0.85822 Alpha virt. eigenvalues -- 0.85877 0.86150 0.86361 0.86479 0.86482 Alpha virt. eigenvalues -- 0.86804 0.87223 0.87824 0.90350 0.90597 Alpha virt. eigenvalues -- 0.91066 0.92785 0.94972 0.98999 1.11534 Alpha virt. eigenvalues -- 1.13087 1.19910 1.20555 19.16938 19.82839 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.319551 -0.053912 0.214569 0.218752 -0.005083 -0.005082 2 Al -0.053912 11.324718 0.218876 0.240846 0.373497 0.373502 3 Br 0.214569 0.218876 6.755814 -0.065542 -0.013350 -0.013338 4 Br 0.218752 0.240846 -0.065542 6.648130 -0.013000 -0.013009 5 Cl -0.005083 0.373497 -0.013350 -0.013000 16.944365 -0.022350 6 Cl -0.005082 0.373502 -0.013338 -0.013009 -0.022350 16.944359 7 Cl 0.371592 -0.005169 -0.010406 -0.012426 0.000017 -0.000001 8 Cl 0.371603 -0.005170 -0.010422 -0.012435 -0.000001 0.000017 7 8 1 Al 0.371592 0.371603 2 Al -0.005169 -0.005170 3 Br -0.010406 -0.010422 4 Br -0.012426 -0.012435 5 Cl 0.000017 -0.000001 6 Cl -0.000001 0.000017 7 Cl 16.931177 -0.022245 8 Cl -0.022245 16.931227 Mulliken atomic charges: 1 1 Al 0.568009 2 Al 0.532813 3 Br -0.076200 4 Br 0.008684 5 Cl -0.264095 6 Cl -0.264098 7 Cl -0.252539 8 Cl -0.252573 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.568009 2 Al 0.532813 3 Br -0.076200 4 Br 0.008684 5 Cl -0.264095 6 Cl -0.264098 7 Cl -0.252539 8 Cl -0.252573 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 3664.9240 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4932 Y= 0.0001 Z= -0.4582 Tot= 0.6732 Quadrupole moment (field-independent basis, Debye-Ang): XX= -128.0565 YY= -117.3933 ZZ= -102.1921 XY= 0.0022 XZ= 0.2186 YZ= 0.0065 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.1759 YY= -1.5126 ZZ= 13.6885 XY= 0.0022 XZ= 0.2186 YZ= 0.0065 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.7234 YYY= -0.0199 ZZZ= 0.4145 XYY= 0.8077 XXY= -0.0019 XXZ= 1.6463 XZZ= -0.2551 YZZ= -0.0071 YYZ= 1.0524 XYZ= 0.0046 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3569.5485 YYYY= -1191.2907 ZZZZ= -638.1883 XXXY= 0.0027 XXXZ= -8.0803 YYYX= 0.0054 YYYZ= 0.0978 ZZZX= -4.8242 ZZZY= 0.1113 XXYY= -814.8713 XXZZ= -649.7120 YYZZ= -309.9309 XXYZ= 0.0657 YYXZ= -3.5113 ZZXY= 0.0017 N-N= 7.229459631020D+02 E-N=-7.029753372312D+03 KE= 2.329346231315D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 669 LenP2D= 3919. 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 0.045615662 0.028979316 -0.000012335 2 13 -0.036480315 -0.058542869 0.000011450 3 35 0.011037078 -0.000957335 0.000005868 4 35 -0.017408578 0.031062638 -0.000001594 5 17 0.016153470 0.017573778 -0.025118705 6 17 0.016165998 0.017573860 0.025111175 7 17 -0.017541968 -0.017854204 -0.025972613 8 17 -0.017541346 -0.017835185 0.025976755 ------------------------------------------------------------------- Cartesian Forces: Max 0.058542869 RMS 0.024214732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.035655190 RMS 0.013927593 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 --- 0.00552 0.07829 0.08474 0.09323 0.09950 Eigenvalues --- 0.11077 0.13567 0.13584 0.14415 0.14533 Eigenvalues --- 0.15386 0.15896 0.17088 0.17088 0.17088 Eigenvalues --- 0.17088 0.17102 0.25000 RFO step: Lambda=-3.38025128D-02 EMin= 5.52407906D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.712 Iteration 1 RMS(Cart)= 0.04830682 RMS(Int)= 0.00052416 Iteration 2 RMS(Cart)= 0.00075562 RMS(Int)= 0.00013329 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00013329 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.70973 -0.00151 0.00000 -0.00166 -0.00178 4.70795 R2 4.51645 0.01411 0.00000 0.08037 0.08046 4.59690 R3 4.23299 -0.03566 0.00000 -0.12410 -0.12410 4.10889 R4 4.23299 -0.03565 0.00000 -0.12408 -0.12408 4.10891 R5 4.58852 0.00767 0.00000 0.04830 0.04822 4.63674 R6 4.38102 0.02549 0.00000 0.12552 0.12564 4.50666 R7 4.23299 -0.03428 0.00000 -0.11930 -0.11930 4.11369 R8 4.23299 -0.03428 0.00000 -0.11930 -0.11930 4.11368 A1 1.53933 0.00963 0.00000 0.02619 0.02624 1.56557 A2 2.00902 -0.00610 0.00000 -0.01844 -0.01836 1.99066 A3 2.00855 -0.00608 0.00000 -0.01837 -0.01829 1.99026 A4 1.98722 -0.00533 0.00000 -0.01518 -0.01507 1.97215 A5 1.98696 -0.00532 0.00000 -0.01513 -0.01502 1.97194 A6 1.91148 0.01115 0.00000 0.03424 0.03423 1.94570 A7 1.59552 0.00542 0.00000 0.00544 0.00546 1.60097 A8 1.95355 -0.00253 0.00000 -0.00466 -0.00469 1.94886 A9 1.95380 -0.00253 0.00000 -0.00467 -0.00470 1.94909 A10 2.01592 -0.00606 0.00000 -0.01869 -0.01872 1.99720 A11 2.01565 -0.00605 0.00000 -0.01865 -0.01868 1.99697 A12 1.91132 0.01015 0.00000 0.03462 0.03458 1.94591 A13 1.52999 -0.00340 0.00000 0.00306 0.00253 1.53252 A14 1.61835 -0.01165 0.00000 -0.03469 -0.03423 1.58412 D1 -0.00028 0.00000 0.00000 0.00002 0.00002 -0.00026 D2 2.01742 -0.00227 0.00000 -0.00727 -0.00737 2.01005 D3 -2.01760 0.00226 0.00000 0.00725 0.00735 -2.01025 D4 0.00029 -0.00001 0.00000 -0.00003 -0.00003 0.00026 D5 -2.03760 0.00315 0.00000 0.01072 0.01079 -2.02682 D6 2.03761 -0.00314 0.00000 -0.01069 -0.01075 2.02686 D7 0.00029 0.00000 0.00000 -0.00002 -0.00002 0.00026 D8 -2.06462 0.00477 0.00000 0.01922 0.01922 -2.04540 D9 2.06496 -0.00476 0.00000 -0.01923 -0.01923 2.04573 D10 -0.00030 0.00001 0.00000 0.00003 0.00003 -0.00027 D11 2.01026 -0.00148 0.00000 -0.00704 -0.00703 2.00323 D12 -2.01106 0.00149 0.00000 0.00710 0.00709 -2.00397 Item Value Threshold Converged? Maximum Force 0.035655 0.000450 NO RMS Force 0.013928 0.000300 NO Maximum Displacement 0.098433 0.001800 NO RMS Displacement 0.048361 0.001200 NO Predicted change in Energy=-1.704740D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 2.258492 2.245346 0.000088 2 13 0 -0.270700 -0.070372 0.000089 3 35 0 2.176758 -0.244655 0.000008 4 35 0 -0.173159 2.312452 -0.000460 5 17 0 -1.137817 -0.935569 1.799617 6 17 0 -1.138429 -0.935918 -1.798975 7 17 0 3.131523 3.103444 1.797083 8 17 0 3.131900 3.102751 -1.797067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.429193 0.000000 3 Br 2.491342 2.453656 0.000000 4 Br 2.432577 2.384819 3.472882 0.000000 5 Cl 4.989132 2.176869 3.834366 3.836728 0.000000 6 Cl 4.989603 2.176868 3.834664 3.836444 3.598592 7 Cl 2.174329 4.987726 3.918012 3.844185 5.877150 8 Cl 2.174339 4.987601 3.917512 3.843929 6.890185 6 7 8 6 Cl 0.000000 7 Cl 6.890614 0.000000 8 Cl 5.877632 3.594151 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 1.727808 0.000134 0.013991 2 13 0 -1.700677 0.000026 -0.055698 3 35 0 -0.049802 0.001952 1.759525 4 35 0 0.014404 -0.002325 -1.712761 5 17 0 -2.925313 1.799572 -0.029991 6 17 0 -2.925962 -1.799018 -0.026212 7 17 0 2.951789 1.797119 -0.006443 8 17 0 2.951618 -1.797028 -0.001738 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5444341 0.2778272 0.2742542 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 124 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 733.3416427764 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 One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 669 LenP2D= 3945. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T NBF= 124 NBsUse= 124 1.00D-06 NBFU= 124 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=37524096. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.39347948 A.U. after 11 cycles Convg = 0.3525D-08 -V/T = 2.0098 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 669 LenP2D= 3945. 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 0.028593066 0.019158890 -0.000012349 2 13 -0.023668615 -0.035631171 0.000006648 3 35 0.005804326 0.000829353 0.000004805 4 35 -0.008987152 0.015382640 0.000002610 5 17 0.010876957 0.012002489 -0.015309114 6 17 0.010886039 0.012001181 0.015303768 7 17 -0.011753151 -0.011877593 -0.015390808 8 17 -0.011751470 -0.011865789 0.015394439 ------------------------------------------------------------------- Cartesian Forces: Max 0.035631171 RMS 0.014988374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.022126458 RMS 0.008815959 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= -1.96D-02 DEPred=-1.70D-02 R= 1.15D+00 SS= 1.41D+00 RLast= 3.02D-01 DXNew= 5.0454D-01 9.0578D-01 Trust test= 1.15D+00 RLast= 3.02D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00544 0.07809 0.08525 0.09347 0.09527 Eigenvalues --- 0.10008 0.11994 0.13841 0.13857 0.14500 Eigenvalues --- 0.14530 0.15911 0.16763 0.17088 0.17088 Eigenvalues --- 0.17110 0.17120 0.24548 RFO step: Lambda=-2.74098179D-03 EMin= 5.44150375D-03 Quartic linear search produced a step of 1.39033. Iteration 1 RMS(Cart)= 0.09363168 RMS(Int)= 0.00254257 Iteration 2 RMS(Cart)= 0.00361845 RMS(Int)= 0.00035765 Iteration 3 RMS(Cart)= 0.00000583 RMS(Int)= 0.00035762 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00035762 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.70795 -0.00189 -0.00247 -0.03360 -0.03639 4.67157 R2 4.59690 0.00710 0.11186 -0.03724 0.07478 4.67169 R3 4.10889 -0.02213 -0.17254 -0.01903 -0.19157 3.91731 R4 4.10891 -0.02212 -0.17251 -0.01903 -0.19155 3.91736 R5 4.63674 0.00392 0.06704 -0.02283 0.04406 4.68079 R6 4.50666 0.01253 0.17468 -0.06080 0.11419 4.62084 R7 4.11369 -0.02176 -0.16587 -0.02501 -0.19087 3.92281 R8 4.11368 -0.02176 -0.16587 -0.02501 -0.19088 3.92281 A1 1.56557 0.00514 0.03648 -0.01157 0.02484 1.59042 A2 1.99066 -0.00477 -0.02553 -0.01751 -0.04287 1.94779 A3 1.99026 -0.00475 -0.02543 -0.01742 -0.04268 1.94757 A4 1.97215 -0.00393 -0.02095 -0.01211 -0.03282 1.93933 A5 1.97194 -0.00392 -0.02088 -0.01205 -0.03269 1.93925 A6 1.94570 0.01013 0.04758 0.05420 0.10196 2.04767 A7 1.60097 0.00277 0.00759 -0.00893 -0.00145 1.59952 A8 1.94886 -0.00206 -0.00652 -0.00797 -0.01510 1.93376 A9 1.94909 -0.00206 -0.00654 -0.00801 -0.01516 1.93393 A10 1.99720 -0.00491 -0.02602 -0.01929 -0.04564 1.95156 A11 1.99697 -0.00489 -0.02597 -0.01924 -0.04552 1.95145 A12 1.94591 0.00937 0.04808 0.05047 0.09840 2.04431 A13 1.53252 -0.00194 0.00352 0.00535 0.00785 1.54037 A14 1.58412 -0.00597 -0.04759 0.01515 -0.03125 1.55287 D1 -0.00026 0.00000 0.00003 0.00002 0.00004 -0.00021 D2 2.01005 -0.00282 -0.01025 -0.02273 -0.03308 1.97697 D3 -2.01025 0.00282 0.01021 0.02266 0.03297 -1.97728 D4 0.00026 0.00000 -0.00004 -0.00001 -0.00005 0.00021 D5 -2.02682 0.00364 0.01500 0.02723 0.04224 -1.98458 D6 2.02686 -0.00363 -0.01495 -0.02713 -0.04209 1.98476 D7 0.00026 0.00000 -0.00003 -0.00002 -0.00005 0.00021 D8 -2.04540 0.00461 0.02673 0.02727 0.05389 -1.99151 D9 2.04573 -0.00461 -0.02673 -0.02725 -0.05388 1.99185 D10 -0.00027 0.00000 0.00004 0.00002 0.00005 -0.00021 D11 2.00323 -0.00208 -0.00977 -0.01823 -0.02756 1.97567 D12 -2.00397 0.00209 0.00986 0.01829 0.02771 -1.97626 Item Value Threshold Converged? Maximum Force 0.022126 0.000450 NO RMS Force 0.008816 0.000300 NO Maximum Displacement 0.206373 0.001800 NO RMS Displacement 0.092689 0.001200 NO Predicted change in Energy=-1.327991D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 2.260747 2.248116 0.000005 2 13 0 -0.267339 -0.093429 0.000111 3 35 0 2.206219 -0.223369 0.000007 4 35 0 -0.209256 2.351126 -0.000415 5 17 0 -1.044857 -0.846251 1.771531 6 17 0 -1.045359 -0.846774 -1.770863 7 17 0 3.038979 2.994236 1.770540 8 17 0 3.039434 2.993823 -1.770531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.445874 0.000000 3 Br 2.472087 2.476969 0.000000 4 Br 2.472150 2.445244 3.530233 0.000000 5 Cl 4.862143 2.075863 3.754434 3.749832 0.000000 6 Cl 4.862577 2.075860 3.754647 3.749682 3.542394 7 Cl 2.072953 4.857966 3.765801 3.755117 5.605984 8 Cl 2.072976 4.858090 3.765551 3.755044 6.631275 6 7 8 6 Cl 0.000000 7 Cl 6.631494 0.000000 8 Cl 5.606757 3.541072 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 1.727192 0.005614 -0.000063 2 13 0 -1.718605 -0.017397 -0.000084 3 35 0 -0.004062 1.770257 0.002310 4 35 0 -0.003190 -1.759973 -0.001904 5 17 0 -2.800790 0.001675 -1.771444 6 17 0 -2.801396 -0.002939 1.770947 7 17 0 2.805191 -0.003431 -1.770648 8 17 0 2.805359 -0.007469 1.770421 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5431720 0.2976406 0.2886095 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 124 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 754.3043940221 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 One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3998. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T NBF= 124 NBsUse= 124 1.00D-06 NBFU= 124 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=37524096. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.40467238 A.U. after 12 cycles Convg = 0.5702D-08 -V/T = 2.0096 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3998. 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 -0.000339703 -0.001603827 -0.000011377 2 13 0.000847233 -0.002814352 0.000000274 3 35 0.002443204 -0.001806521 0.000001933 4 35 -0.003157523 0.005497709 0.000002465 5 17 -0.001250270 -0.000880226 0.007470087 6 17 -0.001249532 -0.000884961 -0.007469520 7 17 0.001352611 0.001246031 0.008105926 8 17 0.001353981 0.001246148 -0.008099788 ------------------------------------------------------------------- Cartesian Forces: Max 0.008105926 RMS 0.003623494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007879676 RMS 0.003302423 Search for a local minimum. Step number 3 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.12D-02 DEPred=-1.33D-02 R= 8.43D-01 SS= 1.41D+00 RLast= 4.62D-01 DXNew= 8.4853D-01 1.3858D+00 Trust test= 8.43D-01 RLast= 4.62D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00534 0.07866 0.08222 0.09611 0.09732 Eigenvalues --- 0.10091 0.13036 0.13952 0.13956 0.14301 Eigenvalues --- 0.14360 0.16291 0.17085 0.17088 0.17088 Eigenvalues --- 0.17328 0.20440 0.24592 RFO step: Lambda=-1.74203103D-03 EMin= 5.34200757D-03 Quartic linear search produced a step of -0.09017. Iteration 1 RMS(Cart)= 0.02141963 RMS(Int)= 0.00016825 Iteration 2 RMS(Cart)= 0.00022896 RMS(Int)= 0.00000926 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000926 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.67157 0.00155 0.00328 0.01612 0.01940 4.69096 R2 4.67169 0.00277 -0.00674 0.04157 0.03482 4.70651 R3 3.91731 0.00788 0.01727 0.01477 0.03204 3.94936 R4 3.91736 0.00787 0.01727 0.01475 0.03202 3.94937 R5 4.68079 0.00208 -0.00397 0.03130 0.02733 4.70812 R6 4.62084 0.00481 -0.01030 0.06082 0.05052 4.67136 R7 3.92281 0.00716 0.01721 0.01128 0.02849 3.95130 R8 3.92281 0.00716 0.01721 0.01128 0.02849 3.95129 A1 1.59042 0.00119 -0.00224 0.00570 0.00344 1.59386 A2 1.94779 -0.00191 0.00387 -0.01460 -0.01074 1.93704 A3 1.94757 -0.00190 0.00385 -0.01451 -0.01067 1.93690 A4 1.93933 -0.00176 0.00296 -0.01250 -0.00956 1.92976 A5 1.93925 -0.00176 0.00295 -0.01246 -0.00953 1.92973 A6 2.04767 0.00498 -0.00919 0.03859 0.02940 2.07707 A7 1.59952 0.00064 0.00013 -0.00189 -0.00175 1.59777 A8 1.93376 -0.00130 0.00136 -0.00722 -0.00587 1.92790 A9 1.93393 -0.00131 0.00137 -0.00727 -0.00590 1.92803 A10 1.95156 -0.00207 0.00412 -0.01640 -0.01229 1.93927 A11 1.95145 -0.00206 0.00410 -0.01636 -0.01226 1.93919 A12 2.04431 0.00490 -0.00887 0.03845 0.02959 2.07390 A13 1.54037 -0.00049 -0.00071 0.00390 0.00321 1.54358 A14 1.55287 -0.00134 0.00282 -0.00771 -0.00490 1.54798 D1 -0.00021 0.00000 0.00000 0.00005 0.00005 -0.00016 D2 1.97697 -0.00177 0.00298 -0.01390 -0.01091 1.96607 D3 -1.97728 0.00177 -0.00297 0.01394 0.01095 -1.96633 D4 0.00021 0.00000 0.00000 -0.00005 -0.00005 0.00017 D5 -1.98458 0.00190 -0.00381 0.01578 0.01196 -1.97262 D6 1.98476 -0.00190 0.00380 -0.01578 -0.01198 1.97279 D7 0.00021 0.00000 0.00000 -0.00005 -0.00005 0.00017 D8 -1.99151 0.00224 -0.00486 0.02007 0.01519 -1.97632 D9 1.99185 -0.00224 0.00486 -0.02013 -0.01526 1.97659 D10 -0.00021 0.00000 0.00000 0.00005 0.00005 -0.00017 D11 1.97567 -0.00156 0.00248 -0.01204 -0.00954 1.96612 D12 -1.97626 0.00157 -0.00250 0.01218 0.00967 -1.96658 Item Value Threshold Converged? Maximum Force 0.007880 0.000450 NO RMS Force 0.003302 0.000300 NO Maximum Displacement 0.057235 0.001800 NO RMS Displacement 0.021463 0.001200 NO Predicted change in Energy=-9.923404D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 2.268010 2.255130 -0.000022 2 13 0 -0.273323 -0.105871 0.000123 3 35 0 2.215178 -0.226659 0.000050 4 35 0 -0.220119 2.365536 -0.000359 5 17 0 -1.040781 -0.842312 1.800313 6 17 0 -1.041171 -0.842846 -1.799679 7 17 0 3.035187 2.987443 1.800777 8 17 0 3.035587 2.987057 -1.800819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.468818 0.000000 3 Br 2.482351 2.491430 0.000000 4 Br 2.490578 2.471980 3.556704 0.000000 5 Cl 4.876828 2.090938 3.771106 3.769110 0.000000 6 Cl 4.877182 2.090935 3.771275 3.769004 3.599992 7 Cl 2.089909 4.874134 3.774319 3.771985 5.592900 8 Cl 2.089919 4.874267 3.774145 3.771945 6.651992 6 7 8 6 Cl 0.000000 7 Cl 6.652149 0.000000 8 Cl 5.593578 3.601596 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 1.736542 0.005454 -0.000021 2 13 0 -1.732242 -0.010104 -0.000096 3 35 0 0.000665 1.779919 0.008555 4 35 0 -0.003195 -1.776744 -0.008223 5 17 0 -2.795888 0.010998 -1.800161 6 17 0 -2.796387 -0.006275 1.799790 7 17 0 2.797008 0.004572 -1.800890 8 17 0 2.797187 -0.012276 1.800667 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5305452 0.2955951 0.2878877 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 124 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 749.5180217700 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 One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 677 LenP2D= 3982. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T NBF= 124 NBsUse= 124 1.00D-06 NBFU= 124 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=37524096. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.40595128 A.U. after 10 cycles Convg = 0.3863D-08 -V/T = 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 677 LenP2D= 3982. 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 0.000763476 0.000737020 -0.000005975 2 13 -0.000651376 -0.002360229 0.000000622 3 35 0.000286307 -0.000299886 0.000000936 4 35 -0.000452600 0.001607342 0.000002472 5 17 0.000468263 0.000617192 0.001885575 6 17 0.000469224 0.000615524 -0.001885935 7 17 -0.000441499 -0.000459643 0.002026207 8 17 -0.000441796 -0.000457320 -0.002023902 ------------------------------------------------------------------- Cartesian Forces: Max 0.002360229 RMS 0.001068586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003076241 RMS 0.001199467 Search for a local minimum. Step number 4 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 DE= -1.28D-03 DEPred=-9.92D-04 R= 1.29D+00 SS= 1.41D+00 RLast= 1.11D-01 DXNew= 1.4270D+00 3.3283D-01 Trust test= 1.29D+00 RLast= 1.11D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00533 0.05903 0.07902 0.09094 0.09864 Eigenvalues --- 0.10028 0.13813 0.13937 0.13939 0.14218 Eigenvalues --- 0.14464 0.16421 0.17079 0.17088 0.17088 Eigenvalues --- 0.17407 0.18820 0.23517 RFO step: Lambda=-3.08610857D-04 EMin= 5.32597515D-03 Quartic linear search produced a step of 0.48714. Iteration 1 RMS(Cart)= 0.02532201 RMS(Int)= 0.00028759 Iteration 2 RMS(Cart)= 0.00028716 RMS(Int)= 0.00004739 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004739 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.69096 0.00013 0.00945 -0.00338 0.00605 4.69702 R2 4.70651 0.00017 0.01696 -0.00029 0.01667 4.72318 R3 3.94936 0.00142 0.01561 -0.00991 0.00570 3.95505 R4 3.94937 0.00142 0.01560 -0.00992 0.00568 3.95506 R5 4.70812 0.00002 0.01331 -0.00320 0.01012 4.71824 R6 4.67136 0.00128 0.02461 0.01431 0.03894 4.71030 R7 3.95130 0.00123 0.01388 -0.01049 0.00339 3.95469 R8 3.95129 0.00123 0.01388 -0.01049 0.00339 3.95468 A1 1.59386 0.00071 0.00167 0.00280 0.00443 1.59828 A2 1.93704 -0.00116 -0.00523 -0.00947 -0.01473 1.92232 A3 1.93690 -0.00115 -0.00520 -0.00941 -0.01462 1.92228 A4 1.92976 -0.00105 -0.00466 -0.00818 -0.01286 1.91690 A5 1.92973 -0.00105 -0.00464 -0.00816 -0.01282 1.91691 A6 2.07707 0.00300 0.01432 0.02567 0.04004 2.11710 A7 1.59777 0.00050 -0.00085 -0.00041 -0.00130 1.59647 A8 1.92790 -0.00089 -0.00286 -0.00604 -0.00900 1.91889 A9 1.92803 -0.00089 -0.00287 -0.00607 -0.00906 1.91897 A10 1.93927 -0.00128 -0.00599 -0.01074 -0.01680 1.92247 A11 1.93919 -0.00127 -0.00597 -0.01071 -0.01675 1.92244 A12 2.07390 0.00308 0.01441 0.02646 0.04088 2.11478 A13 1.54358 -0.00047 0.00156 0.00095 0.00252 1.54610 A14 1.54798 -0.00074 -0.00238 -0.00333 -0.00564 1.54234 D1 -0.00016 0.00000 0.00002 0.00006 0.00009 -0.00008 D2 1.96607 -0.00106 -0.00531 -0.00939 -0.01467 1.95140 D3 -1.96633 0.00106 0.00533 0.00948 0.01478 -1.95155 D4 0.00017 0.00000 -0.00002 -0.00006 -0.00009 0.00008 D5 -1.97262 0.00115 0.00583 0.01055 0.01633 -1.95628 D6 1.97279 -0.00115 -0.00583 -0.01060 -0.01639 1.95640 D7 0.00017 0.00000 -0.00002 -0.00006 -0.00009 0.00008 D8 -1.97632 0.00134 0.00740 0.01290 0.02024 -1.95607 D9 1.97659 -0.00134 -0.00743 -0.01300 -0.02038 1.95621 D10 -0.00017 0.00000 0.00002 0.00006 0.00009 -0.00008 D11 1.96612 -0.00100 -0.00465 -0.00873 -0.01329 1.95284 D12 -1.96658 0.00100 0.00471 0.00889 0.01351 -1.95308 Item Value Threshold Converged? Maximum Force 0.003076 0.000450 NO RMS Force 0.001199 0.000300 NO Maximum Displacement 0.044492 0.001800 NO RMS Displacement 0.025339 0.001200 NO Predicted change in Energy=-2.856735D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 2.269963 2.258408 -0.000055 2 13 0 -0.273795 -0.115344 0.000140 3 35 0 2.220506 -0.226653 0.000141 4 35 0 -0.226632 2.376795 -0.000251 5 17 0 -1.019886 -0.821955 1.823207 6 17 0 -1.020065 -0.822464 -1.822652 7 17 0 3.014103 2.964531 1.824218 8 17 0 3.014377 2.964161 -1.824363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.479282 0.000000 3 Br 2.485554 2.496783 0.000000 4 Br 2.499400 2.492585 3.573013 0.000000 5 Cl 4.861690 2.092731 3.765381 3.766464 0.000000 6 Cl 4.861884 2.092728 3.765484 3.766422 3.645859 7 Cl 2.092923 4.860366 3.760414 3.765167 5.532680 8 Cl 2.092925 4.860477 3.760365 3.765172 6.626818 6 7 8 6 Cl 0.000000 7 Cl 6.626878 0.000000 8 Cl 5.533105 3.648582 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 1.739383 0.000021 0.004816 2 13 0 -1.739894 0.000016 -0.001683 3 35 0 0.004454 0.001842 1.784703 4 35 0 -0.001802 -0.002007 -1.788303 5 17 0 -2.767575 1.823030 0.002225 6 17 0 -2.767850 -1.822827 0.006001 7 17 0 2.765102 1.824344 -0.003599 8 17 0 2.765252 -1.824235 0.000389 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5215917 0.2974615 0.2908551 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 124 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 749.0883947853 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 One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3981. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T NBF= 124 NBsUse= 124 1.00D-06 NBFU= 124 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=37524096. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.40627686 A.U. after 13 cycles Convg = 0.4223D-08 -V/T = 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3981. 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 -0.000874294 0.000306459 -0.000001481 2 13 0.000436352 0.000554328 0.000001091 3 35 -0.000502286 -0.000201360 -0.000000232 4 35 0.000785505 -0.000712008 0.000000811 5 17 0.000173197 0.000163520 0.000338327 6 17 0.000174789 0.000162337 -0.000339008 7 17 -0.000096734 -0.000136779 0.000272690 8 17 -0.000096529 -0.000136497 -0.000272198 ------------------------------------------------------------------- Cartesian Forces: Max 0.000874294 RMS 0.000371949 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000915331 RMS 0.000340701 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 Update second derivatives using D2CorX and points 2 3 4 5 DE= -3.26D-04 DEPred=-2.86D-04 R= 1.14D+00 SS= 1.41D+00 RLast= 9.48D-02 DXNew= 1.4270D+00 2.8450D-01 Trust test= 1.14D+00 RLast= 9.48D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00531 0.05626 0.07939 0.09004 0.10030 Eigenvalues --- 0.10036 0.13667 0.13915 0.13920 0.14121 Eigenvalues --- 0.14354 0.16588 0.16807 0.17088 0.17088 Eigenvalues --- 0.17141 0.17633 0.23368 RFO step: Lambda=-2.59358969D-05 EMin= 5.31183156D-03 Quartic linear search produced a step of 0.11014. Iteration 1 RMS(Cart)= 0.00613516 RMS(Int)= 0.00000949 Iteration 2 RMS(Cart)= 0.00000842 RMS(Int)= 0.00000425 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000425 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.69702 0.00006 0.00067 0.00074 0.00140 4.69842 R2 4.72318 -0.00092 0.00184 -0.00940 -0.00756 4.71562 R3 3.95505 0.00016 0.00063 0.00030 0.00093 3.95598 R4 3.95506 0.00016 0.00063 0.00030 0.00093 3.95598 R5 4.71824 -0.00064 0.00111 -0.00726 -0.00614 4.71209 R6 4.71030 -0.00075 0.00429 -0.00585 -0.00156 4.70874 R7 3.95469 0.00018 0.00037 0.00053 0.00090 3.95559 R8 3.95468 0.00018 0.00037 0.00053 0.00090 3.95559 A1 1.59828 0.00022 0.00049 0.00046 0.00094 1.59922 A2 1.92232 -0.00026 -0.00162 -0.00107 -0.00270 1.91962 A3 1.92228 -0.00026 -0.00161 -0.00106 -0.00268 1.91960 A4 1.91690 -0.00016 -0.00142 -0.00038 -0.00180 1.91511 A5 1.91691 -0.00016 -0.00141 -0.00038 -0.00179 1.91512 A6 2.11710 0.00053 0.00441 0.00198 0.00639 2.12349 A7 1.59647 0.00033 -0.00014 0.00142 0.00127 1.59774 A8 1.91889 -0.00029 -0.00099 -0.00123 -0.00223 1.91666 A9 1.91897 -0.00030 -0.00100 -0.00125 -0.00225 1.91672 A10 1.92247 -0.00029 -0.00185 -0.00117 -0.00303 1.91944 A11 1.92244 -0.00029 -0.00184 -0.00116 -0.00302 1.91943 A12 2.11478 0.00072 0.00450 0.00289 0.00740 2.12218 A13 1.54610 -0.00039 0.00028 -0.00184 -0.00156 1.54454 A14 1.54234 -0.00016 -0.00062 -0.00004 -0.00066 1.54168 D1 -0.00008 0.00000 0.00001 0.00002 0.00003 -0.00005 D2 1.95140 -0.00013 -0.00162 -0.00039 -0.00200 1.94940 D3 -1.95155 0.00013 0.00163 0.00043 0.00205 -1.94950 D4 0.00008 0.00000 -0.00001 -0.00002 -0.00003 0.00005 D5 -1.95628 0.00022 0.00180 0.00102 0.00282 -1.95347 D6 1.95640 -0.00022 -0.00181 -0.00105 -0.00285 1.95355 D7 0.00008 0.00000 -0.00001 -0.00002 -0.00003 0.00005 D8 -1.95607 0.00024 0.00223 0.00089 0.00311 -1.95296 D9 1.95621 -0.00023 -0.00224 -0.00092 -0.00316 1.95305 D10 -0.00008 0.00000 0.00001 0.00002 0.00003 -0.00005 D11 1.95284 -0.00023 -0.00146 -0.00093 -0.00239 1.95045 D12 -1.95308 0.00024 0.00149 0.00099 0.00247 -1.95060 Item Value Threshold Converged? Maximum Force 0.000915 0.000450 NO RMS Force 0.000341 0.000300 NO Maximum Displacement 0.011652 0.001800 NO RMS Displacement 0.006137 0.001200 NO Predicted change in Energy=-1.602497D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 2.267276 2.257729 -0.000062 2 13 0 -0.271505 -0.114702 0.000147 3 35 0 2.219446 -0.228107 0.000170 4 35 0 -0.225289 2.376629 -0.000210 5 17 0 -1.013807 -0.815890 1.827398 6 17 0 -1.013899 -0.816378 -1.826875 7 17 0 3.008065 2.959290 1.827896 8 17 0 3.008282 2.958907 -1.828080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.474743 0.000000 3 Br 2.486295 2.493532 0.000000 4 Br 2.495400 2.491760 3.572308 0.000000 5 Cl 4.853065 2.093208 3.760076 3.762192 0.000000 6 Cl 4.853194 2.093206 3.760144 3.762169 3.654273 7 Cl 2.093415 4.852389 3.757925 3.759794 5.516107 8 Cl 2.093416 4.852472 3.757901 3.759806 6.617311 6 7 8 6 Cl 0.000000 7 Cl 6.617343 0.000000 8 Cl 5.516405 3.655976 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 1.737046 0.000010 0.004366 2 13 0 -1.737692 0.000009 -0.001791 3 35 0 0.001702 0.000788 1.784885 4 35 0 0.000235 -0.000895 -1.787422 5 17 0 -2.758910 1.827199 0.001231 6 17 0 -2.759092 -1.827073 0.002857 7 17 0 2.757197 1.828028 -0.001296 8 17 0 2.757312 -1.827948 0.000465 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5206141 0.2983106 0.2920406 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 124 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 749.5002504150 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 One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3981. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T NBF= 124 NBsUse= 124 1.00D-06 NBFU= 124 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=37524096. SCF Done: E(RB3LYP) = -2352.40629949 A.U. after 8 cycles Convg = 0.2394D-08 -V/T = 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3981. 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 -0.000616751 0.000252771 -0.000000543 2 13 0.000296054 0.000449304 0.000000821 3 35 -0.000185683 -0.000232789 -0.000000303 4 35 0.000398282 -0.000470970 0.000000326 5 17 0.000059064 0.000076115 0.000074253 6 17 0.000060095 0.000075497 -0.000074711 7 17 -0.000005500 -0.000075058 0.000019699 8 17 -0.000005562 -0.000074870 -0.000019543 ------------------------------------------------------------------- Cartesian Forces: Max 0.000616751 RMS 0.000227730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000503102 RMS 0.000170925 Search for a local minimum. Step number 6 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 DE= -2.26D-05 DEPred=-1.60D-05 R= 1.41D+00 SS= 1.41D+00 RLast= 1.76D-02 DXNew= 1.4270D+00 5.2697D-02 Trust test= 1.41D+00 RLast= 1.76D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00532 0.05488 0.07007 0.08366 0.09726 Eigenvalues --- 0.10056 0.11071 0.13915 0.13978 0.14122 Eigenvalues --- 0.14406 0.16607 0.16949 0.17088 0.17088 Eigenvalues --- 0.17174 0.17865 0.22811 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-3.56850718D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.67402 -0.67402 Iteration 1 RMS(Cart)= 0.00424318 RMS(Int)= 0.00000258 Iteration 2 RMS(Cart)= 0.00000282 RMS(Int)= 0.00000070 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000070 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.69842 0.00012 0.00094 0.00181 0.00275 4.70117 R2 4.71562 -0.00050 -0.00510 -0.00335 -0.00844 4.70718 R3 3.95598 -0.00001 0.00063 -0.00037 0.00025 3.95623 R4 3.95598 -0.00001 0.00062 -0.00037 0.00025 3.95623 R5 4.71209 -0.00030 -0.00414 -0.00161 -0.00576 4.70634 R6 4.70874 -0.00050 -0.00105 -0.00380 -0.00486 4.70389 R7 3.95559 0.00002 0.00061 -0.00014 0.00047 3.95606 R8 3.95559 0.00002 0.00061 -0.00014 0.00047 3.95606 A1 1.59922 0.00016 0.00064 0.00037 0.00100 1.60023 A2 1.91962 -0.00014 -0.00182 -0.00015 -0.00197 1.91765 A3 1.91960 -0.00014 -0.00180 -0.00015 -0.00195 1.91765 A4 1.91511 0.00001 -0.00121 0.00110 -0.00012 1.91499 A5 1.91512 0.00001 -0.00121 0.00109 -0.00012 1.91500 A6 2.12349 0.00011 0.00431 -0.00166 0.00264 2.12614 A7 1.59774 0.00025 0.00086 0.00121 0.00207 1.59982 A8 1.91666 -0.00010 -0.00150 0.00035 -0.00115 1.91551 A9 1.91672 -0.00010 -0.00152 0.00034 -0.00118 1.91554 A10 1.91944 -0.00014 -0.00204 0.00004 -0.00200 1.91745 A11 1.91943 -0.00014 -0.00203 0.00004 -0.00199 1.91744 A12 2.12218 0.00023 0.00499 -0.00130 0.00369 2.12588 A13 1.54454 -0.00029 -0.00105 -0.00155 -0.00260 1.54194 A14 1.54168 -0.00012 -0.00044 -0.00003 -0.00047 1.54120 D1 -0.00005 0.00000 0.00002 0.00001 0.00002 -0.00003 D2 1.94940 0.00005 -0.00135 0.00131 -0.00004 1.94935 D3 -1.94950 -0.00005 0.00138 -0.00129 0.00009 -1.94941 D4 0.00005 0.00000 -0.00002 -0.00001 -0.00002 0.00003 D5 -1.95347 0.00008 0.00190 -0.00018 0.00171 -1.95175 D6 1.95355 -0.00008 -0.00192 0.00017 -0.00175 1.95180 D7 0.00005 0.00000 -0.00002 -0.00001 -0.00002 0.00003 D8 -1.95296 0.00007 0.00210 -0.00060 0.00150 -1.95146 D9 1.95305 -0.00007 -0.00213 0.00059 -0.00154 1.95151 D10 -0.00005 0.00000 0.00002 0.00001 0.00002 -0.00003 D11 1.95045 -0.00003 -0.00161 0.00088 -0.00073 1.94972 D12 -1.95060 0.00003 0.00167 -0.00086 0.00081 -1.94979 Item Value Threshold Converged? Maximum Force 0.000503 0.000450 NO RMS Force 0.000171 0.000300 YES Maximum Displacement 0.008771 0.001800 NO RMS Displacement 0.004244 0.001200 NO Predicted change in Energy=-6.651346D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 2.263813 2.257231 -0.000065 2 13 0 -0.268786 -0.113389 0.000154 3 35 0 2.218963 -0.230117 0.000197 4 35 0 -0.224314 2.375405 -0.000172 5 17 0 -1.009786 -0.811271 1.829482 6 17 0 -1.009794 -0.811737 -1.828992 7 17 0 3.004159 2.955878 1.829341 8 17 0 3.004313 2.955479 -1.829561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.468990 0.000000 3 Br 2.487752 2.490486 0.000000 4 Br 2.490932 2.489190 3.571882 0.000000 5 Cl 4.845554 2.093457 3.756175 3.757592 0.000000 6 Cl 4.845621 2.093456 3.756207 3.757584 3.658474 7 Cl 2.093549 4.845460 3.756709 3.755942 5.504831 8 Cl 2.093548 4.845511 3.756701 3.755953 6.609840 6 7 8 6 Cl 0.000000 7 Cl 6.609851 0.000000 8 Cl 5.504995 3.658902 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 1.734382 0.000004 0.002637 2 13 0 -1.734605 0.000004 -0.001811 3 35 0 -0.000439 0.000273 1.785698 4 35 0 0.000930 -0.000328 -1.786184 5 17 0 -2.752619 1.829268 -0.000115 6 17 0 -2.752713 -1.829206 0.000458 7 17 0 2.752211 1.829474 -0.000304 8 17 0 2.752282 -1.829428 0.000331 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5201905 0.2990165 0.2928921 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 124 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 749.9403814564 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 One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3981. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T NBF= 124 NBsUse= 124 1.00D-06 NBFU= 124 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=37524096. SCF Done: E(RB3LYP) = -2352.40630700 A.U. after 7 cycles Convg = 0.9978D-08 -V/T = 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3981. 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 -0.000199614 0.000118352 0.000000003 2 13 0.000114580 0.000088805 0.000000451 3 35 0.000046360 -0.000132066 -0.000000204 4 35 0.000008360 -0.000053029 0.000000020 5 17 -0.000021384 0.000012650 -0.000032904 6 17 -0.000020902 0.000012416 0.000032680 7 17 0.000036355 -0.000023606 -0.000055722 8 17 0.000036246 -0.000023521 0.000055676 ------------------------------------------------------------------- Cartesian Forces: Max 0.000199614 RMS 0.000067900 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000116701 RMS 0.000057477 Search for a local minimum. Step number 7 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 DE= -7.51D-06 DEPred=-6.65D-06 R= 1.13D+00 SS= 1.41D+00 RLast= 1.41D-02 DXNew= 1.4270D+00 4.2346D-02 Trust test= 1.13D+00 RLast= 1.41D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00532 0.05186 0.05770 0.08631 0.09621 Eigenvalues --- 0.10054 0.10876 0.13923 0.14015 0.14141 Eigenvalues --- 0.15057 0.16605 0.16764 0.17088 0.17088 Eigenvalues --- 0.17145 0.17542 0.22619 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-3.27726696D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.53886 -0.89005 0.35120 Iteration 1 RMS(Cart)= 0.00076799 RMS(Int)= 0.00000062 Iteration 2 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000048 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.70117 0.00009 0.00099 0.00064 0.00163 4.70280 R2 4.70718 -0.00006 -0.00189 0.00007 -0.00183 4.70535 R3 3.95623 -0.00004 -0.00019 0.00000 -0.00019 3.95604 R4 3.95623 -0.00004 -0.00019 0.00000 -0.00019 3.95604 R5 4.70634 -0.00001 -0.00094 0.00006 -0.00089 4.70545 R6 4.70389 -0.00007 -0.00207 0.00058 -0.00148 4.70240 R7 3.95606 -0.00003 -0.00006 0.00005 -0.00001 3.95605 R8 3.95606 -0.00003 -0.00006 0.00005 -0.00001 3.95605 A1 1.60023 0.00008 0.00021 0.00028 0.00049 1.60071 A2 1.91765 -0.00005 -0.00011 -0.00042 -0.00053 1.91712 A3 1.91765 -0.00005 -0.00011 -0.00042 -0.00053 1.91712 A4 1.91499 0.00007 0.00057 0.00025 0.00082 1.91581 A5 1.91500 0.00007 0.00057 0.00025 0.00082 1.91582 A6 2.12614 -0.00007 -0.00082 0.00010 -0.00072 2.12542 A7 1.59982 0.00011 0.00067 0.00029 0.00096 1.60078 A8 1.91551 0.00003 0.00016 0.00015 0.00031 1.91583 A9 1.91554 0.00003 0.00016 0.00015 0.00030 1.91584 A10 1.91745 -0.00004 -0.00001 -0.00035 -0.00037 1.91708 A11 1.91744 -0.00004 -0.00001 -0.00035 -0.00036 1.91708 A12 2.12588 -0.00004 -0.00061 0.00015 -0.00046 2.12541 A13 1.54194 -0.00012 -0.00085 -0.00029 -0.00114 1.54079 A14 1.54120 -0.00007 -0.00003 -0.00028 -0.00031 1.54090 D1 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 D2 1.94935 0.00010 0.00068 0.00031 0.00099 1.95035 D3 -1.94941 -0.00010 -0.00067 -0.00030 -0.00097 -1.95039 D4 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 D5 -1.95175 0.00001 -0.00007 0.00029 0.00023 -1.95153 D6 1.95180 -0.00001 0.00006 -0.00030 -0.00024 1.95156 D7 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 D8 -1.95146 0.00000 -0.00028 0.00023 -0.00005 -1.95151 D9 1.95151 0.00000 0.00028 -0.00024 0.00004 1.95154 D10 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 D11 1.94972 0.00007 0.00044 0.00022 0.00067 1.95039 D12 -1.94979 -0.00006 -0.00043 -0.00021 -0.00064 -1.95043 Item Value Threshold Converged? Maximum Force 0.000117 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.002543 0.001800 NO RMS Displacement 0.000768 0.001200 YES Predicted change in Energy=-4.870559D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 2.262467 2.257455 -0.000065 2 13 0 -0.267786 -0.113081 0.000157 3 35 0 2.219448 -0.230787 0.000207 4 35 0 -0.224724 2.374951 -0.000158 5 17 0 -1.009689 -0.810639 1.829235 6 17 0 -1.009662 -0.811095 -1.828757 7 17 0 3.004194 2.955542 1.828878 8 17 0 3.004320 2.955133 -1.829113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.467221 0.000000 3 Br 2.488613 2.490018 0.000000 4 Br 2.489966 2.488405 3.572653 0.000000 5 Cl 4.844228 2.093450 3.756181 3.756439 0.000000 6 Cl 4.844270 2.093450 3.756198 3.756434 3.657993 7 Cl 2.093446 4.844225 3.756667 3.756111 5.504123 8 Cl 2.093446 4.844259 3.756663 3.756118 6.608844 6 7 8 6 Cl 0.000000 7 Cl 6.608850 0.000000 8 Cl 5.504228 3.657992 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 1.733636 0.000003 0.001172 2 13 0 -1.733584 0.000003 -0.001193 3 35 0 -0.000185 0.000131 1.786407 4 35 0 0.000123 -0.000168 -1.786246 5 17 0 -2.752036 1.829016 -0.000039 6 17 0 -2.752095 -1.828977 0.000244 7 17 0 2.752086 1.829012 -0.000420 8 17 0 2.752133 -1.828980 -0.000103 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5201695 0.2991275 0.2929315 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 124 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 750.0335417843 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 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 NBF= 124 NBsUse= 124 1.00D-06 NBFU= 124 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=37524096. SCF Done: E(RB3LYP) = -2352.40630777 A.U. after 7 cycles Convg = 0.2193D-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 -0.000058322 0.000033418 -0.000000013 2 13 0.000062059 -0.000053620 0.000000219 3 35 0.000008338 -0.000030839 -0.000000095 4 35 -0.000014133 0.000056365 0.000000004 5 17 -0.000016639 0.000004496 -0.000009600 6 17 -0.000016383 0.000004383 0.000009500 7 17 0.000017576 -0.000007124 -0.000009993 8 17 0.000017505 -0.000007080 0.000009978 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062059 RMS 0.000026868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000049397 RMS 0.000021859 Search for a local minimum. Step number 8 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 DE= -7.77D-07 DEPred=-4.87D-07 R= 1.59D+00 Trust test= 1.59D+00 RLast= 4.20D-03 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00533 0.04347 0.05745 0.08533 0.09689 Eigenvalues --- 0.10043 0.11070 0.13162 0.13931 0.14154 Eigenvalues --- 0.14165 0.16595 0.16693 0.17088 0.17088 Eigenvalues --- 0.17129 0.17701 0.21233 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-5.36056419D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.83604 -1.16568 0.52755 -0.19791 Iteration 1 RMS(Cart)= 0.00036883 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.70280 0.00003 0.00073 0.00008 0.00081 4.70361 R2 4.70535 0.00000 -0.00024 -0.00032 -0.00056 4.70480 R3 3.95604 0.00000 -0.00006 0.00003 -0.00003 3.95601 R4 3.95604 0.00000 -0.00006 0.00003 -0.00003 3.95601 R5 4.70545 -0.00001 -0.00006 -0.00047 -0.00053 4.70493 R6 4.70240 0.00005 0.00005 0.00045 0.00050 4.70290 R7 3.95605 0.00000 0.00001 -0.00001 0.00000 3.95605 R8 3.95605 0.00000 0.00001 -0.00001 0.00000 3.95605 A1 1.60071 0.00003 0.00026 0.00003 0.00029 1.60101 A2 1.91712 -0.00002 -0.00033 -0.00004 -0.00037 1.91675 A3 1.91712 -0.00002 -0.00033 -0.00004 -0.00037 1.91674 A4 1.91581 0.00003 0.00037 0.00008 0.00045 1.91626 A5 1.91582 0.00003 0.00037 0.00008 0.00044 1.91626 A6 2.12542 -0.00002 -0.00021 -0.00007 -0.00028 2.12514 A7 1.60078 0.00002 0.00037 -0.00002 0.00035 1.60113 A8 1.91583 0.00002 0.00020 0.00012 0.00032 1.91615 A9 1.91584 0.00002 0.00020 0.00012 0.00031 1.91615 A10 1.91708 -0.00002 -0.00025 -0.00005 -0.00030 1.91678 A11 1.91708 -0.00002 -0.00025 -0.00005 -0.00030 1.91678 A12 2.12541 -0.00002 -0.00014 -0.00009 -0.00023 2.12518 A13 1.54079 -0.00002 -0.00041 0.00005 -0.00036 1.54044 A14 1.54090 -0.00003 -0.00023 -0.00006 -0.00029 1.54061 D1 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 D2 1.95035 0.00004 0.00045 0.00009 0.00054 1.95089 D3 -1.95039 -0.00004 -0.00044 -0.00008 -0.00052 -1.95091 D4 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 D5 -1.95153 0.00001 0.00018 0.00002 0.00020 -1.95133 D6 1.95156 -0.00001 -0.00019 -0.00002 -0.00021 1.95135 D7 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 D8 -1.95151 0.00001 0.00008 0.00004 0.00012 -1.95140 D9 1.95154 -0.00001 -0.00009 -0.00004 -0.00013 1.95141 D10 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 D11 1.95039 0.00003 0.00033 0.00011 0.00044 1.95083 D12 -1.95043 -0.00003 -0.00031 -0.00011 -0.00042 -1.95085 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.001191 0.001800 YES RMS Displacement 0.000369 0.001200 YES Predicted change in Energy=-8.554159D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.4886 -DE/DX = 0.0 ! ! R2 R(1,4) 2.49 -DE/DX = 0.0 ! ! R3 R(1,7) 2.0934 -DE/DX = 0.0 ! ! R4 R(1,8) 2.0934 -DE/DX = 0.0 ! ! R5 R(2,3) 2.49 -DE/DX = 0.0 ! ! R6 R(2,4) 2.4884 -DE/DX = 0.0 ! ! R7 R(2,5) 2.0935 -DE/DX = 0.0 ! ! R8 R(2,6) 2.0934 -DE/DX = 0.0 ! ! A1 A(3,1,4) 91.7142 -DE/DX = 0.0 ! ! A2 A(3,1,7) 109.8429 -DE/DX = 0.0 ! ! A3 A(3,1,8) 109.8427 -DE/DX = 0.0 ! ! A4 A(4,1,7) 109.7679 -DE/DX = 0.0 ! ! A5 A(4,1,8) 109.7682 -DE/DX = 0.0 ! ! A6 A(7,1,8) 121.7776 -DE/DX = 0.0 ! ! A7 A(3,2,4) 91.7179 -DE/DX = 0.0 ! ! A8 A(3,2,5) 109.7689 -DE/DX = 0.0 ! ! A9 A(3,2,6) 109.7697 -DE/DX = 0.0 ! ! A10 A(4,2,5) 109.8405 -DE/DX = 0.0 ! ! A11 A(4,2,6) 109.8403 -DE/DX = 0.0 ! ! A12 A(5,2,6) 121.7772 -DE/DX = 0.0 ! ! A13 A(1,3,2) 88.281 -DE/DX = 0.0 ! ! A14 A(1,4,2) 88.2869 -DE/DX = 0.0 ! ! D1 D(4,1,3,2) -0.001 -DE/DX = 0.0 ! ! D2 D(7,1,3,2) 111.7467 -DE/DX = 0.0 ! ! D3 D(8,1,3,2) -111.7489 -DE/DX = 0.0 ! ! D4 D(3,1,4,2) 0.001 -DE/DX = 0.0 ! ! D5 D(7,1,4,2) -111.8143 -DE/DX = 0.0 ! ! D6 D(8,1,4,2) 111.8161 -DE/DX = 0.0 ! ! D7 D(4,2,3,1) 0.001 -DE/DX = 0.0 ! ! D8 D(5,2,3,1) -111.8134 -DE/DX = 0.0 ! ! D9 D(6,2,3,1) 111.8153 -DE/DX = 0.0 ! ! D10 D(3,2,4,1) -0.001 -DE/DX = 0.0 ! ! D11 D(5,2,4,1) 111.7489 -DE/DX = 0.0 ! ! D12 D(6,2,4,1) -111.7516 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 2.262467 2.257455 -0.000065 2 13 0 -0.267786 -0.113081 0.000157 3 35 0 2.219448 -0.230787 0.000207 4 35 0 -0.224724 2.374951 -0.000158 5 17 0 -1.009689 -0.810639 1.829235 6 17 0 -1.009662 -0.811095 -1.828757 7 17 0 3.004194 2.955542 1.828878 8 17 0 3.004320 2.955133 -1.829113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.467221 0.000000 3 Br 2.488613 2.490018 0.000000 4 Br 2.489966 2.488405 3.572653 0.000000 5 Cl 4.844228 2.093450 3.756181 3.756439 0.000000 6 Cl 4.844270 2.093450 3.756198 3.756434 3.657993 7 Cl 2.093446 4.844225 3.756667 3.756111 5.504123 8 Cl 2.093446 4.844259 3.756663 3.756118 6.608844 6 7 8 6 Cl 0.000000 7 Cl 6.608850 0.000000 8 Cl 5.504228 3.657992 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 1.733636 0.000003 0.001172 2 13 0 -1.733584 0.000003 -0.001193 3 35 0 -0.000185 0.000131 1.786407 4 35 0 0.000123 -0.000168 -1.786246 5 17 0 -2.752036 1.829016 -0.000039 6 17 0 -2.752095 -1.828977 0.000244 7 17 0 2.752086 1.829012 -0.000420 8 17 0 2.752133 -1.828980 -0.000103 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5201695 0.2991275 0.2929315 ********************************************************************** 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 -- -101.53736-101.53735-101.53734-101.53734 -56.15905 Alpha occ. eigenvalues -- -56.15904 -9.47115 -9.47113 -9.47110 -9.47110 Alpha occ. eigenvalues -- -7.23078 -7.23077 -7.23076 -7.23075 -7.22607 Alpha occ. eigenvalues -- -7.22606 -7.22605 -7.22604 -7.22588 -7.22586 Alpha occ. eigenvalues -- -7.22586 -7.22585 -4.24814 -4.24813 -2.80225 Alpha occ. eigenvalues -- -2.80224 -2.80142 -2.80141 -2.79925 -2.79923 Alpha occ. eigenvalues -- -0.85444 -0.84202 -0.83148 -0.83135 -0.83025 Alpha occ. eigenvalues -- -0.82358 -0.49396 -0.48449 -0.43059 -0.42575 Alpha occ. eigenvalues -- -0.41813 -0.40560 -0.40316 -0.38049 -0.37061 Alpha occ. eigenvalues -- -0.36916 -0.35835 -0.35661 -0.35471 -0.34943 Alpha occ. eigenvalues -- -0.34690 -0.34241 -0.33788 -0.33500 Alpha virt. eigenvalues -- -0.06865 -0.06242 -0.03019 0.01468 0.01668 Alpha virt. eigenvalues -- 0.02758 0.02927 0.04717 0.08945 0.11973 Alpha virt. eigenvalues -- 0.13533 0.14951 0.16252 0.17931 0.18189 Alpha virt. eigenvalues -- 0.21434 0.32020 0.32839 0.32972 0.33801 Alpha virt. eigenvalues -- 0.34032 0.34115 0.34780 0.41246 0.43203 Alpha virt. eigenvalues -- 0.43428 0.43573 0.45084 0.45509 0.46121 Alpha virt. eigenvalues -- 0.48464 0.50132 0.50688 0.53934 0.55141 Alpha virt. eigenvalues -- 0.55993 0.57303 0.59708 0.60591 0.61064 Alpha virt. eigenvalues -- 0.61894 0.62562 0.62894 0.64006 0.67440 Alpha virt. eigenvalues -- 0.68141 0.68423 0.79568 0.84946 0.85002 Alpha virt. eigenvalues -- 0.85079 0.85219 0.85303 0.85404 0.85560 Alpha virt. eigenvalues -- 0.86535 0.89338 0.90281 0.91711 0.92669 Alpha virt. eigenvalues -- 0.94966 0.95383 0.98984 1.01980 1.20473 Alpha virt. eigenvalues -- 1.21264 1.27163 1.27692 19.05606 19.81357 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.303418 -0.036906 0.213667 0.213051 -0.004218 -0.004218 2 Al -0.036906 11.303419 0.213051 0.213695 0.412322 0.412323 3 Br 0.213667 0.213051 6.815931 -0.047374 -0.017833 -0.017832 4 Br 0.213051 0.213695 -0.047374 6.815834 -0.017821 -0.017821 5 Cl -0.004218 0.412322 -0.017833 -0.017821 16.828099 -0.017282 6 Cl -0.004218 0.412323 -0.017832 -0.017821 -0.017282 16.828097 7 Cl 0.412322 -0.004218 -0.017814 -0.017835 0.000048 -0.000001 8 Cl 0.412322 -0.004218 -0.017814 -0.017835 -0.000001 0.000048 7 8 1 Al 0.412322 0.412322 2 Al -0.004218 -0.004218 3 Br -0.017814 -0.017814 4 Br -0.017835 -0.017835 5 Cl 0.000048 -0.000001 6 Cl -0.000001 0.000048 7 Cl 16.828078 -0.017282 8 Cl -0.017282 16.828078 Mulliken atomic charges: 1 1 Al 0.490563 2 Al 0.490533 3 Br -0.123983 4 Br -0.123894 5 Cl -0.183313 6 Cl -0.183312 7 Cl -0.183297 8 Cl -0.183297 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.490563 2 Al 0.490533 3 Br -0.123983 4 Br -0.123894 5 Cl -0.183313 6 Cl -0.183312 7 Cl -0.183297 8 Cl -0.183297 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 3338.4752 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0006 Y= 0.0000 Z= -0.0002 Tot= 0.0006 Quadrupole moment (field-independent basis, Debye-Ang): XX= -115.6953 YY= -114.1692 ZZ= -104.1874 XY= 0.0000 XZ= 0.0131 YZ= 0.0008 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3447 YY= -2.8186 ZZ= 7.1632 XY= 0.0000 XZ= 0.0131 YZ= 0.0008 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0015 YYY= -0.0015 ZZZ= 0.0017 XYY= 0.0011 XXY= -0.0003 XXZ= 0.0034 XZZ= -0.0001 YZZ= -0.0004 YYZ= 0.0014 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2990.9692 YYYY= -1155.1696 ZZZZ= -708.4160 XXXY= 0.0001 XXXZ= 0.0124 YYYX= 0.0001 YYYZ= 0.0162 ZZZX= -0.0273 ZZZY= 0.0196 XXYY= -710.1958 XXZZ= -580.2451 YYZZ= -317.4762 XXYZ= 0.0105 YYXZ= -0.0447 ZZXY= 0.0000 N-N= 7.500335417843D+02 E-N=-7.084742287127D+03 KE= 2.329846421496D+03 1\1\GINC-CX1-15-37-1\FOpt\RB3LYP\Gen\Al2Br2Cl4\SCAN-USER-1\22-Jan-2013 \0\\# opt b3lyp/gen geom=connectivity pseudo=read gfinput\\Al2Cl4Br2_1 opt\\0,1\Al,2.2624673926,2.25745501,-0.0000652578\Al,-0.2677856223,-0 .1130807535,0.0001569343\Br,2.2194484192,-0.2307865149,0.0002070009\Br ,-0.2247243544,2.3749514333,-0.0001575881\Cl,-1.0096885165,-0.81063866 17,1.8292353608\Cl,-1.0096623971,-0.8110952681,-1.828757268\Cl,3.00419 3932,2.9555415118,1.8288782035\Cl,3.0043203865,2.955132733,-1.82911329 56\\Version=EM64L-G09RevC.01\State=1-A\HF=-2352.4063078\RMSD=2.193e-09 \RMSF=2.687e-05\Dipole=0.0001123,0.0002176,-0.0000189\Quadrupole=0.784 7414,1.3107859,-2.0955273,-4.2698507,0.0005758,-0.0004808\PG=C01 [X(Al 2Br2Cl4)]\\@ TO DRY ONE'S EYES AND LAUGH AT A FALL, AND BAFFLED, GET UP AND BEGIN AGAIN. R. BROWNING Job cpu time: 0 days 0 hours 7 minutes 50.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 22 14:45:46 2013.