Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/86766/Gau-4966.inp" -scrdir="/home/scan-user-1/run/86766/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 4967. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 28-Jan-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6384110.cx1b/rwf ----------------------------------------------------- # opt b3lyp/gen geom=connectivity gfinput pseudo=read ----------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,71=1,74=-5,82=7/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------ Al2Cl4Br2 Further Optimisation ------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 1.99402 -0.23842 -0.2209 Al -1.26571 0.52032 -0.21366 Cl 3.3865 1.30863 -0.42303 Cl 0.28625 0.07036 -1.78972 Br 0.40967 0.23011 1.6215 Cl 2.56203 -2.25094 -0.22433 Cl -1.83144 2.53474 -0.32605 Br -2.81895 -1.14245 -0.11801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.0912 estimate D2E/DX2 ! ! R2 R(1,4) 2.3394 estimate D2E/DX2 ! ! R3 R(1,5) 2.4747 estimate D2E/DX2 ! ! R4 R(1,6) 2.0911 estimate D2E/DX2 ! ! R5 R(2,4) 2.2572 estimate D2E/DX2 ! ! R6 R(2,5) 2.5018 estimate D2E/DX2 ! ! R7 R(2,7) 2.0954 estimate D2E/DX2 ! ! R8 R(2,8) 2.2774 estimate D2E/DX2 ! ! A1 A(3,1,4) 108.8817 estimate D2E/DX2 ! ! A2 A(3,1,5) 110.9897 estimate D2E/DX2 ! ! A3 A(3,1,6) 122.0692 estimate D2E/DX2 ! ! A4 A(4,1,5) 90.3959 estimate D2E/DX2 ! ! A5 A(4,1,6) 108.9178 estimate D2E/DX2 ! ! A6 A(5,1,6) 110.9363 estimate D2E/DX2 ! ! A7 A(4,2,5) 91.64 estimate D2E/DX2 ! ! A8 A(4,2,7) 109.8661 estimate D2E/DX2 ! ! A9 A(4,2,8) 110.6533 estimate D2E/DX2 ! ! A10 A(5,2,7) 109.3703 estimate D2E/DX2 ! ! A11 A(5,2,8) 109.9519 estimate D2E/DX2 ! ! A12 A(7,2,8) 121.334 estimate D2E/DX2 ! ! A13 A(1,4,2) 93.4392 estimate D2E/DX2 ! ! A14 A(1,5,2) 84.5248 estimate D2E/DX2 ! ! D1 D(3,1,4,2) -112.3024 estimate D2E/DX2 ! ! D2 D(5,1,4,2) 0.0898 estimate D2E/DX2 ! ! D3 D(6,1,4,2) 112.4303 estimate D2E/DX2 ! ! D4 D(3,1,5,2) 110.3617 estimate D2E/DX2 ! ! D5 D(4,1,5,2) -0.0812 estimate D2E/DX2 ! ! D6 D(6,1,5,2) -110.5552 estimate D2E/DX2 ! ! D7 D(5,2,4,1) -0.0888 estimate D2E/DX2 ! ! D8 D(7,2,4,1) 111.2049 estimate D2E/DX2 ! ! D9 D(8,2,4,1) -112.1508 estimate D2E/DX2 ! ! D10 D(4,2,5,1) 0.0842 estimate D2E/DX2 ! ! D11 D(7,2,5,1) -111.6577 estimate D2E/DX2 ! ! D12 D(8,2,5,1) 112.7765 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 44 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.994020 -0.238422 -0.220899 2 13 0 -1.265709 0.520319 -0.213657 3 17 0 3.386499 1.308628 -0.423026 4 17 0 0.286250 0.070364 -1.789715 5 35 0 0.409669 0.230107 1.621499 6 17 0 2.562025 -2.250939 -0.224327 7 17 0 -1.831442 2.534738 -0.326047 8 35 0 -2.818946 -1.142453 -0.118008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.346875 0.000000 3 Cl 2.091224 4.723167 0.000000 4 Cl 2.339447 2.257210 3.607309 0.000000 5 Br 2.474696 2.501782 3.768926 3.417182 0.000000 6 Cl 2.091140 4.725625 3.659202 3.608052 3.767665 7 Cl 4.726059 2.095369 5.360938 3.563718 3.758569 8 Br 4.898214 2.277390 6.678951 3.729312 3.915835 6 7 8 6 Cl 0.000000 7 Cl 6.497354 0.000000 8 Br 5.494988 3.813159 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 1.994020 -0.238422 -0.220899 2 13 0 -1.265709 0.520319 -0.213657 3 17 0 3.386499 1.308628 -0.423026 4 17 0 0.286250 0.070364 -1.789715 5 35 0 0.409669 0.230107 1.621499 6 17 0 2.562025 -2.250939 -0.224327 7 17 0 -1.831442 2.534738 -0.326047 8 35 0 -2.818946 -1.142453 -0.118008 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5542434 0.2694091 0.2385282 General basis read from cards: (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 13 No pseudopotential on this center. 2 13 No pseudopotential on this center. 3 17 No pseudopotential on this center. 4 17 No pseudopotential on this center. 5 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 6 17 No pseudopotential on this center. 7 17 No pseudopotential on this center. 8 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 5 0 S 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 **** 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 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 **** There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 791.1882721666 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4116. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.79D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41077138 A.U. after 12 cycles NFock= 12 Conv=0.72D-08 -V/T= 2.0097 ********************************************************************** 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 -- -101.59211-101.53900-101.53894-101.53568 -56.16330 Alpha occ. eigenvalues -- -56.15901 -9.52792 -9.47277 -9.47272 -9.46945 Alpha occ. eigenvalues -- -7.28603 -7.28493 -7.28157 -7.23242 -7.23237 Alpha occ. eigenvalues -- -7.22907 -7.22772 -7.22767 -7.22751 -7.22746 Alpha occ. eigenvalues -- -7.22440 -7.22420 -4.25110 -4.24830 -2.80528 Alpha occ. eigenvalues -- -2.80440 -2.80232 -2.80227 -2.80144 -2.79964 Alpha occ. eigenvalues -- -0.90185 -0.84472 -0.83695 -0.83316 -0.82809 Alpha occ. eigenvalues -- -0.77787 -0.50636 -0.49693 -0.44607 -0.43217 Alpha occ. eigenvalues -- -0.42723 -0.40583 -0.39980 -0.39171 -0.38381 Alpha occ. eigenvalues -- -0.36571 -0.36025 -0.35727 -0.34974 -0.34833 Alpha occ. eigenvalues -- -0.34490 -0.34011 -0.32045 -0.31726 Alpha virt. eigenvalues -- -0.06606 -0.05567 -0.03073 0.01395 0.01680 Alpha virt. eigenvalues -- 0.02919 0.03050 0.04941 0.08660 0.11692 Alpha virt. eigenvalues -- 0.13418 0.14717 0.15641 0.17584 0.18220 Alpha virt. eigenvalues -- 0.20593 0.29643 0.32356 0.33317 0.33433 Alpha virt. eigenvalues -- 0.33565 0.34592 0.36767 0.39183 0.39942 Alpha virt. eigenvalues -- 0.43011 0.43465 0.44078 0.46671 0.47044 Alpha virt. eigenvalues -- 0.49485 0.50927 0.51592 0.53529 0.54055 Alpha virt. eigenvalues -- 0.55923 0.57028 0.58783 0.59512 0.61155 Alpha virt. eigenvalues -- 0.61403 0.62787 0.63949 0.64811 0.65141 Alpha virt. eigenvalues -- 0.66747 0.68857 0.74312 0.80941 0.83192 Alpha virt. eigenvalues -- 0.83987 0.84874 0.85023 0.85289 0.85714 Alpha virt. eigenvalues -- 0.86004 0.87267 0.91556 0.92361 0.94093 Alpha virt. eigenvalues -- 0.96688 0.97107 1.00633 1.04650 1.10580 Alpha virt. eigenvalues -- 1.22761 1.25138 1.27491 19.27437 19.58195 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.286365 -0.041358 0.418270 0.183061 0.227172 0.417707 2 Al -0.041358 11.311758 -0.004032 0.206680 0.209158 -0.003965 3 Cl 0.418270 -0.004032 16.818529 -0.017697 -0.017498 -0.017063 4 Cl 0.183061 0.206680 -0.017697 16.891029 -0.048673 -0.017763 5 Br 0.227172 0.209158 -0.017498 -0.048673 6.805047 -0.017612 6 Cl 0.417707 -0.003965 -0.017063 -0.017763 -0.017612 16.818217 7 Cl -0.004866 0.413574 0.000043 -0.019775 -0.017790 -0.000002 8 Br -0.002377 0.443760 -0.000002 -0.019328 -0.018129 0.000020 7 8 1 Al -0.004866 -0.002377 2 Al 0.413574 0.443760 3 Cl 0.000043 -0.000002 4 Cl -0.019775 -0.019328 5 Br -0.017790 -0.018129 6 Cl -0.000002 0.000020 7 Cl 16.833642 -0.017272 8 Br -0.017272 6.766925 Mulliken charges: 1 1 Al 0.516025 2 Al 0.464425 3 Cl -0.180551 4 Cl -0.157534 5 Br -0.121675 6 Cl -0.179538 7 Cl -0.187555 8 Br -0.153597 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.516025 2 Al 0.464425 3 Cl -0.180551 4 Cl -0.157534 5 Br -0.121675 6 Cl -0.179538 7 Cl -0.187555 8 Br -0.153597 Electronic spatial extent (au): = 3149.7065 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3870 Y= 0.0094 Z= -0.0511 Tot= 0.3904 Quadrupole moment (field-independent basis, Debye-Ang): XX= -116.0031 YY= -114.3613 ZZ= -103.5578 XY= 0.1915 XZ= 0.4838 YZ= 0.4729 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.6957 YY= -3.0539 ZZ= 7.7496 XY= 0.1915 XZ= 0.4838 YZ= 0.4729 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -87.9392 YYY= -35.4883 ZZZ= 48.6696 XYY= -29.4001 XXY= -11.3556 XXZ= 21.4549 XZZ= -26.3007 YZZ= -10.3094 YYZ= 19.2600 XYZ= -0.2597 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3042.4540 YYYY= -1301.6083 ZZZZ= -636.6698 XXXY= 116.7310 XXXZ= 42.5822 YYYX= 138.2100 YYYZ= 17.3882 ZZZX= 32.1378 ZZZY= 18.0267 XXYY= -732.7366 XXZZ= -582.6944 YYZZ= -327.7154 XXYZ= 7.2274 YYXZ= 10.3275 ZZXY= 33.7527 N-N= 7.911882721666D+02 E-N=-7.166412894773D+03 KE= 2.329895715685D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4116. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.002711579 0.000542434 -0.001623516 2 13 -0.003414389 0.000920436 0.003511665 3 17 0.000082722 0.000071491 0.000129690 4 17 0.005702414 -0.001497019 -0.001602341 5 35 0.000509433 -0.000093329 -0.000698092 6 17 0.000034647 -0.000091246 0.000114650 7 17 -0.000136983 0.000068114 0.000147197 8 35 -0.000066265 0.000079119 0.000020746 ------------------------------------------------------------------- Cartesian Forces: Max 0.005702414 RMS 0.001747725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004961291 RMS 0.001014873 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 --- 0.00347 0.07801 0.08201 0.10059 0.11370 Eigenvalues --- 0.13493 0.13559 0.13802 0.13958 0.14031 Eigenvalues --- 0.16112 0.16374 0.16676 0.17895 0.25000 Eigenvalues --- 0.25616 0.25937 0.25943 RFO step: Lambda=-2.21417606D-04 EMin= 3.47102735D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00576825 RMS(Int)= 0.00001444 Iteration 2 RMS(Cart)= 0.00001364 RMS(Int)= 0.00000472 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000472 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95184 0.00010 0.00000 0.00037 0.00037 3.95221 R2 4.42091 -0.00272 0.00000 -0.02002 -0.02002 4.40089 R3 4.67650 -0.00054 0.00000 -0.00531 -0.00531 4.67119 R4 3.95168 0.00010 0.00000 0.00037 0.00037 3.95205 R5 4.26551 0.00496 0.00000 0.02949 0.02949 4.29500 R6 4.72768 -0.00028 0.00000 -0.00482 -0.00482 4.72286 R7 3.95967 0.00009 0.00000 0.00036 0.00036 3.96004 R8 4.30364 -0.00001 0.00000 -0.00009 -0.00009 4.30355 A1 1.90034 0.00005 0.00000 0.00088 0.00088 1.90122 A2 1.93714 -0.00032 0.00000 -0.00199 -0.00200 1.93513 A3 2.13051 0.00001 0.00000 -0.00085 -0.00086 2.12965 A4 1.57771 0.00077 0.00000 0.00510 0.00510 1.58281 A5 1.90097 0.00002 0.00000 0.00063 0.00063 1.90160 A6 1.93620 -0.00030 0.00000 -0.00187 -0.00188 1.93433 A7 1.59942 -0.00095 0.00000 -0.00571 -0.00572 1.59370 A8 1.91753 0.00046 0.00000 0.00272 0.00272 1.92025 A9 1.93126 0.00029 0.00000 0.00144 0.00144 1.93270 A10 1.90887 0.00004 0.00000 -0.00033 -0.00032 1.90855 A11 1.91902 0.00020 0.00000 0.00080 0.00080 1.91982 A12 2.11768 -0.00023 0.00000 -0.00031 -0.00031 2.11736 A13 1.63082 -0.00022 0.00000 -0.00170 -0.00171 1.62911 A14 1.47524 0.00041 0.00000 0.00232 0.00233 1.47757 D1 -1.96005 0.00005 0.00000 -0.00054 -0.00054 -1.96059 D2 0.00157 0.00000 0.00000 -0.00064 -0.00064 0.00093 D3 1.96228 -0.00003 0.00000 -0.00064 -0.00064 1.96164 D4 1.92618 0.00032 0.00000 0.00331 0.00331 1.92949 D5 -0.00142 0.00000 0.00000 0.00056 0.00057 -0.00085 D6 -1.92955 -0.00029 0.00000 -0.00193 -0.00192 -1.93147 D7 -0.00155 0.00000 0.00000 0.00063 0.00063 -0.00092 D8 1.94089 -0.00026 0.00000 -0.00154 -0.00154 1.93935 D9 -1.95740 0.00012 0.00000 0.00189 0.00190 -1.95550 D10 0.00147 0.00000 0.00000 -0.00060 -0.00060 0.00087 D11 -1.94880 -0.00013 0.00000 -0.00124 -0.00124 -1.95004 D12 1.96832 -0.00003 0.00000 -0.00122 -0.00122 1.96710 Item Value Threshold Converged? Maximum Force 0.004961 0.000450 NO RMS Force 0.001015 0.000300 NO Maximum Displacement 0.023708 0.001800 NO RMS Displacement 0.005772 0.001200 NO Predicted change in Energy=-1.108563D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.991775 -0.238075 -0.224693 2 13 0 -1.268536 0.521128 -0.212210 3 17 0 3.386454 1.307978 -0.421245 4 17 0 0.298796 0.067471 -1.794408 5 35 0 0.410338 0.231055 1.616284 6 17 0 2.560358 -2.250633 -0.221884 7 17 0 -1.835720 2.535537 -0.320992 8 35 0 -2.821097 -1.142120 -0.115033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.347562 0.000000 3 Cl 2.091421 4.725649 0.000000 4 Cl 2.328851 2.272815 3.599731 0.000000 5 Br 2.471886 2.499229 3.764114 3.416435 0.000000 6 Cl 2.091335 4.726857 3.658673 3.600153 3.763007 7 Cl 4.727781 2.095561 5.365450 3.580288 3.756122 8 Br 4.898271 2.277341 6.680601 3.743948 3.914746 6 7 8 6 Cl 0.000000 7 Cl 6.499442 0.000000 8 Br 5.495478 3.812945 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 1.992171 -0.237954 -0.221564 2 13 0 -1.268349 0.520418 -0.214360 3 17 0 3.386711 1.308211 -0.418221 4 17 0 0.301195 0.065170 -1.793906 5 35 0 0.408174 0.233091 1.616722 6 17 0 2.561268 -2.250359 -0.215458 7 17 0 -1.835908 2.534541 -0.326439 8 35 0 -2.820609 -1.143108 -0.117139 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5548076 0.2693437 0.2383648 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 791.0010296931 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4114. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.79D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000768 0.000565 -0.000099 Ang= 0.11 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41094585 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4114. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.001826508 0.000336683 -0.001633068 2 13 -0.002110276 0.000616857 0.002391603 3 17 0.000213656 0.000139718 0.000160484 4 17 0.003337523 -0.000855838 -0.000660727 5 35 0.000129189 0.000005407 -0.000185622 6 17 0.000125574 -0.000207543 0.000158229 7 17 0.000027911 -0.000177217 -0.000072332 8 35 0.000102931 0.000141933 -0.000158567 ------------------------------------------------------------------- Cartesian Forces: Max 0.003337523 RMS 0.001104862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002761763 RMS 0.000608104 Search for a local minimum. Step number 2 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.74D-04 DEPred=-1.11D-04 R= 1.57D+00 TightC=F SS= 1.41D+00 RLast= 3.79D-02 DXNew= 5.0454D-01 1.1365D-01 Trust test= 1.57D+00 RLast= 3.79D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00347 0.05543 0.08041 0.08372 0.10060 Eigenvalues --- 0.11411 0.13631 0.13708 0.13917 0.14354 Eigenvalues --- 0.15728 0.16133 0.16672 0.17620 0.24991 Eigenvalues --- 0.25687 0.25940 0.26050 RFO step: Lambda=-4.40122760D-05 EMin= 3.46789147D-03 Quartic linear search produced a step of 1.46801. Iteration 1 RMS(Cart)= 0.00866508 RMS(Int)= 0.00004340 Iteration 2 RMS(Cart)= 0.00003387 RMS(Int)= 0.00002707 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002707 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95221 0.00023 0.00055 0.00174 0.00229 3.95450 R2 4.40089 -0.00185 -0.02939 -0.00905 -0.03846 4.36243 R3 4.67119 0.00002 -0.00779 0.00840 0.00063 4.67182 R4 3.95205 0.00023 0.00054 0.00175 0.00229 3.95434 R5 4.29500 0.00276 0.04329 0.00444 0.04771 4.34271 R6 4.72286 -0.00020 -0.00708 -0.00244 -0.00951 4.71335 R7 3.96004 -0.00018 0.00054 -0.00215 -0.00161 3.95843 R8 4.30355 -0.00018 -0.00014 -0.00378 -0.00391 4.29964 A1 1.90122 0.00021 0.00129 0.00344 0.00472 1.90594 A2 1.93513 -0.00029 -0.00294 -0.00234 -0.00532 1.92981 A3 2.12965 -0.00009 -0.00126 -0.00148 -0.00281 2.12684 A4 1.58281 0.00043 0.00749 0.00033 0.00782 1.59063 A5 1.90160 0.00019 0.00092 0.00326 0.00420 1.90580 A6 1.93433 -0.00027 -0.00276 -0.00223 -0.00503 1.92929 A7 1.59370 -0.00052 -0.00839 -0.00008 -0.00849 1.58521 A8 1.92025 -0.00001 0.00399 -0.00440 -0.00040 1.91984 A9 1.93270 -0.00010 0.00211 -0.00448 -0.00237 1.93033 A10 1.90855 0.00023 -0.00048 0.00362 0.00314 1.91169 A11 1.91982 0.00035 0.00117 0.00430 0.00546 1.92527 A12 2.11736 -0.00005 -0.00046 0.00096 0.00048 2.11784 A13 1.62911 -0.00007 -0.00252 0.00102 -0.00156 1.62755 A14 1.47757 0.00016 0.00343 -0.00127 0.00222 1.47979 D1 -1.96059 0.00011 -0.00079 0.00042 -0.00038 -1.96096 D2 0.00093 0.00000 -0.00093 -0.00142 -0.00235 -0.00142 D3 1.96164 -0.00010 -0.00093 -0.00317 -0.00409 1.95755 D4 1.92949 0.00036 0.00486 0.00479 0.00961 1.93910 D5 -0.00085 0.00000 0.00083 0.00129 0.00216 0.00131 D6 -1.93147 -0.00033 -0.00282 -0.00202 -0.00478 -1.93625 D7 -0.00092 0.00000 0.00092 0.00140 0.00233 0.00140 D8 1.93935 0.00004 -0.00227 0.00454 0.00226 1.94161 D9 -1.95550 -0.00014 0.00278 -0.00243 0.00035 -1.95516 D10 0.00087 0.00000 -0.00088 -0.00133 -0.00219 -0.00131 D11 -1.95004 0.00017 -0.00182 0.00283 0.00103 -1.94901 D12 1.96710 -0.00026 -0.00179 -0.00543 -0.00724 1.95986 Item Value Threshold Converged? Maximum Force 0.002762 0.000450 NO RMS Force 0.000608 0.000300 NO Maximum Displacement 0.032401 0.001800 NO RMS Displacement 0.008672 0.001200 NO Predicted change in Energy=-1.082951D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.987143 -0.237455 -0.235108 2 13 0 -1.273714 0.522760 -0.203551 3 17 0 3.388730 1.305593 -0.418566 4 17 0 0.315941 0.064942 -1.798697 5 35 0 0.412544 0.234344 1.611486 6 17 0 2.556941 -2.250857 -0.217771 7 17 0 -1.843415 2.535323 -0.316832 8 35 0 -2.821804 -1.142308 -0.115141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.348449 0.000000 3 Cl 2.092630 4.732594 0.000000 4 Cl 2.308500 2.298063 3.589709 0.000000 5 Br 2.472218 2.494196 3.758506 3.415755 0.000000 6 Cl 2.092549 4.729384 3.657941 3.589475 3.757771 7 Cl 4.729498 2.094709 5.375679 3.600213 3.755299 8 Br 4.894806 2.275269 6.682442 3.759955 3.916303 6 7 8 6 Cl 0.000000 7 Cl 6.502344 0.000000 8 Br 5.492751 3.810892 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 1.987508 -0.237476 -0.228546 2 13 0 -1.273960 0.520500 -0.208324 3 17 0 3.388426 1.305737 -0.415690 4 17 0 0.319866 0.056546 -1.797524 5 35 0 0.408122 0.241621 1.612071 6 17 0 2.558706 -2.250363 -0.200622 7 17 0 -1.844829 2.532109 -0.332187 8 35 0 -2.821065 -1.145272 -0.116022 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5553429 0.2692442 0.2381849 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 790.7788366087 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4114. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.78D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001824 0.000565 -0.000235 Ang= 0.22 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41107191 A.U. after 10 cycles NFock= 10 Conv=0.45D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4114. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000082867 -0.000027220 -0.001023450 2 13 0.000089088 0.000228434 0.000746603 3 17 0.000174426 0.000049955 0.000174859 4 17 -0.000064856 0.000033256 0.000193649 5 35 -0.000392453 0.000110761 0.000245316 6 17 0.000135298 -0.000111630 0.000169101 7 17 0.000146682 -0.000163918 -0.000256709 8 35 -0.000005319 -0.000119637 -0.000249370 ------------------------------------------------------------------- Cartesian Forces: Max 0.001023450 RMS 0.000306563 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000551498 RMS 0.000253623 Search for a local minimum. Step number 3 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.26D-04 DEPred=-1.08D-04 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 6.61D-02 DXNew= 5.0454D-01 1.9840D-01 Trust test= 1.16D+00 RLast= 6.61D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00347 0.04256 0.07985 0.08641 0.10057 Eigenvalues --- 0.11414 0.13745 0.13779 0.13814 0.14443 Eigenvalues --- 0.16106 0.16583 0.16666 0.18625 0.24991 Eigenvalues --- 0.25711 0.25940 0.26125 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-6.21607772D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.11492 -0.11492 Iteration 1 RMS(Cart)= 0.00261483 RMS(Int)= 0.00000996 Iteration 2 RMS(Cart)= 0.00000948 RMS(Int)= 0.00000694 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000694 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95450 0.00014 0.00026 0.00051 0.00077 3.95527 R2 4.36243 -0.00021 -0.00442 -0.00280 -0.00722 4.35521 R3 4.67182 0.00055 0.00007 0.00617 0.00625 4.67806 R4 3.95434 0.00014 0.00026 0.00053 0.00079 3.95514 R5 4.34271 -0.00008 0.00548 0.00167 0.00715 4.34986 R6 4.71335 -0.00022 -0.00109 -0.00305 -0.00415 4.70920 R7 3.95843 -0.00018 -0.00019 -0.00064 -0.00082 3.95761 R8 4.29964 0.00008 -0.00045 0.00100 0.00055 4.30019 A1 1.90594 0.00033 0.00054 0.00246 0.00300 1.90894 A2 1.92981 -0.00019 -0.00061 -0.00155 -0.00217 1.92764 A3 2.12684 -0.00016 -0.00032 -0.00086 -0.00121 2.12564 A4 1.59063 -0.00008 0.00090 -0.00059 0.00031 1.59094 A5 1.90580 0.00033 0.00048 0.00236 0.00284 1.90865 A6 1.92929 -0.00018 -0.00058 -0.00150 -0.00209 1.92720 A7 1.58521 0.00007 -0.00098 0.00059 -0.00039 1.58483 A8 1.91984 -0.00046 -0.00005 -0.00314 -0.00319 1.91665 A9 1.93033 -0.00043 -0.00027 -0.00298 -0.00326 1.92707 A10 1.91169 0.00030 0.00036 0.00221 0.00256 1.91425 A11 1.92527 0.00034 0.00063 0.00249 0.00311 1.92838 A12 2.11784 0.00017 0.00005 0.00082 0.00086 2.11870 A13 1.62755 0.00007 -0.00018 0.00045 0.00027 1.62782 A14 1.47979 -0.00006 0.00026 -0.00045 -0.00019 1.47960 D1 -1.96096 0.00017 -0.00004 0.00216 0.00212 -1.95884 D2 -0.00142 0.00000 -0.00027 0.00068 0.00041 -0.00101 D3 1.95755 -0.00017 -0.00047 -0.00077 -0.00125 1.95630 D4 1.93910 0.00030 0.00110 0.00154 0.00264 1.94174 D5 0.00131 0.00000 0.00025 -0.00062 -0.00037 0.00094 D6 -1.93625 -0.00029 -0.00055 -0.00269 -0.00323 -1.93948 D7 0.00140 0.00001 0.00027 -0.00067 -0.00040 0.00100 D8 1.94161 0.00028 0.00026 0.00145 0.00170 1.94331 D9 -1.95516 -0.00031 0.00004 -0.00310 -0.00305 -1.95821 D10 -0.00131 0.00000 -0.00025 0.00063 0.00038 -0.00094 D11 -1.94901 0.00042 0.00012 0.00343 0.00356 -1.94545 D12 1.95986 -0.00039 -0.00083 -0.00194 -0.00278 1.95708 Item Value Threshold Converged? Maximum Force 0.000551 0.000450 NO RMS Force 0.000254 0.000300 YES Maximum Displacement 0.009762 0.001800 NO RMS Displacement 0.002614 0.001200 NO Predicted change in Energy=-9.867302D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.986360 -0.237445 -0.239474 2 13 0 -1.274681 0.523231 -0.198386 3 17 0 3.389197 1.305619 -0.417837 4 17 0 0.315608 0.064285 -1.798027 5 35 0 0.412773 0.234242 1.612432 6 17 0 2.558526 -2.250559 -0.216711 7 17 0 -1.842516 2.535467 -0.318613 8 35 0 -2.822903 -1.142498 -0.117564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.348836 0.000000 3 Cl 2.093039 4.734136 0.000000 4 Cl 2.304678 2.301848 3.590652 0.000000 5 Br 2.475524 2.492002 3.758848 3.416073 0.000000 6 Cl 2.092969 4.731566 3.657439 3.590229 3.758225 7 Cl 4.728170 2.094275 5.375238 3.599014 3.756447 8 Br 4.895201 2.275561 6.683833 3.759060 3.918916 6 7 8 6 Cl 0.000000 7 Cl 6.502737 0.000000 8 Br 5.495217 3.811693 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 1.986672 -0.237775 -0.233377 2 13 0 -1.274911 0.521066 -0.202763 3 17 0 3.388920 1.305233 -0.416783 4 17 0 0.318893 0.054952 -1.796824 5 35 0 0.409052 0.242379 1.612912 6 17 0 2.560027 -2.250388 -0.199179 7 17 0 -1.843736 2.532307 -0.334411 8 35 0 -2.822271 -1.145194 -0.116565 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5552091 0.2691064 0.2380967 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 790.7197621578 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4114. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.79D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000217 -0.000089 0.000059 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.41108733 A.U. after 8 cycles NFock= 8 Conv=0.29D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4114. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000135762 -0.000063530 -0.000648516 2 13 0.000247089 -0.000002023 0.000415443 3 17 0.000062166 -0.000019518 0.000132598 4 17 -0.000304078 0.000091036 0.000215763 5 35 -0.000350693 0.000082843 0.000117685 6 17 0.000064953 -0.000001328 0.000118556 7 17 0.000091249 -0.000050269 -0.000181470 8 35 0.000053553 -0.000037210 -0.000170059 ------------------------------------------------------------------- Cartesian Forces: Max 0.000648516 RMS 0.000212598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000386724 RMS 0.000181567 Search for a local minimum. Step number 4 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.54D-05 DEPred=-9.87D-06 R= 1.56D+00 TightC=F SS= 1.41D+00 RLast= 1.69D-02 DXNew= 5.0454D-01 5.0567D-02 Trust test= 1.56D+00 RLast= 1.69D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00347 0.02772 0.07907 0.08850 0.10055 Eigenvalues --- 0.11262 0.12387 0.13754 0.13787 0.13834 Eigenvalues --- 0.15353 0.16113 0.16665 0.17379 0.24994 Eigenvalues --- 0.25669 0.25940 0.26162 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-4.48916273D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.85615 -2.04534 0.18919 Iteration 1 RMS(Cart)= 0.00464475 RMS(Int)= 0.00003028 Iteration 2 RMS(Cart)= 0.00002760 RMS(Int)= 0.00002165 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002165 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95527 0.00002 0.00100 -0.00068 0.00032 3.95559 R2 4.35521 -0.00003 -0.00613 -0.00070 -0.00683 4.34838 R3 4.67806 0.00039 0.01148 0.00017 0.01165 4.68971 R4 3.95514 0.00002 0.00104 -0.00070 0.00034 3.95548 R5 4.34986 -0.00028 0.00425 -0.00021 0.00404 4.35390 R6 4.70920 -0.00023 -0.00589 -0.00358 -0.00948 4.69973 R7 3.95761 -0.00006 -0.00122 0.00057 -0.00064 3.95696 R8 4.30019 -0.00001 0.00176 -0.00207 -0.00031 4.29988 A1 1.90894 0.00024 0.00468 0.00051 0.00518 1.91412 A2 1.92764 -0.00013 -0.00302 -0.00045 -0.00348 1.92416 A3 2.12564 -0.00010 -0.00171 0.00017 -0.00158 2.12406 A4 1.59094 -0.00010 -0.00091 -0.00045 -0.00136 1.58958 A5 1.90865 0.00023 0.00449 0.00050 0.00497 1.91361 A6 1.92720 -0.00012 -0.00293 -0.00041 -0.00333 1.92387 A7 1.58483 0.00010 0.00089 0.00032 0.00121 1.58604 A8 1.91665 -0.00033 -0.00585 -0.00027 -0.00615 1.91049 A9 1.92707 -0.00031 -0.00560 -0.00036 -0.00599 1.92108 A10 1.91425 0.00020 0.00416 0.00020 0.00435 1.91859 A11 1.92838 0.00020 0.00474 -0.00007 0.00465 1.93303 A12 2.11870 0.00013 0.00150 0.00021 0.00163 2.12033 A13 1.62782 0.00005 0.00079 -0.00018 0.00061 1.62843 A14 1.47960 -0.00005 -0.00077 0.00032 -0.00047 1.47913 D1 -1.95884 0.00014 0.00401 0.00053 0.00456 -1.95429 D2 -0.00101 0.00000 0.00120 -0.00004 0.00115 0.00014 D3 1.95630 -0.00013 -0.00154 -0.00057 -0.00214 1.95416 D4 1.94174 0.00020 0.00308 0.00034 0.00340 1.94514 D5 0.00094 0.00000 -0.00110 0.00004 -0.00106 -0.00013 D6 -1.93948 -0.00019 -0.00508 -0.00025 -0.00532 -1.94480 D7 0.00100 0.00000 -0.00118 0.00005 -0.00114 -0.00014 D8 1.94331 0.00020 0.00273 0.00034 0.00304 1.94635 D9 -1.95821 -0.00020 -0.00574 0.00005 -0.00565 -1.96386 D10 -0.00094 0.00000 0.00111 -0.00004 0.00106 0.00013 D11 -1.94545 0.00029 0.00640 0.00010 0.00652 -1.93893 D12 1.95708 -0.00026 -0.00379 -0.00031 -0.00413 1.95295 Item Value Threshold Converged? Maximum Force 0.000387 0.000450 YES RMS Force 0.000182 0.000300 YES Maximum Displacement 0.015962 0.001800 NO RMS Displacement 0.004646 0.001200 NO Predicted change in Energy=-9.959959D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.985493 -0.237645 -0.246370 2 13 0 -1.275074 0.523616 -0.189939 3 17 0 3.389119 1.305871 -0.416381 4 17 0 0.311425 0.063583 -1.796097 5 35 0 0.412076 0.233433 1.614064 6 17 0 2.561629 -2.249700 -0.215111 7 17 0 -1.839150 2.535774 -0.322595 8 35 0 -2.823152 -1.142590 -0.121750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.348731 0.000000 3 Cl 2.093206 4.734754 0.000000 4 Cl 2.301064 2.303987 3.594315 0.000000 5 Br 2.481687 2.486987 3.759736 3.415871 0.000000 6 Cl 2.093150 4.734154 3.656136 3.593635 3.759310 7 Cl 4.724993 2.093934 5.371802 3.592758 3.757584 8 Br 4.894642 2.275398 6.683867 3.752847 3.920865 6 7 8 6 Cl 0.000000 7 Cl 6.502244 0.000000 8 Br 5.498207 3.812999 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 1.985665 -0.238194 -0.241537 2 13 0 -1.275350 0.521696 -0.193080 3 17 0 3.388717 1.305104 -0.418143 4 17 0 0.313302 0.053869 -1.794854 5 35 0 0.409786 0.242047 1.614465 6 17 0 2.562777 -2.249759 -0.198805 7 17 0 -1.840280 2.532826 -0.337195 8 35 0 -2.822668 -1.144910 -0.117809 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5550826 0.2690643 0.2381013 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 790.7709502128 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4115. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.79D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000020 -0.000217 0.000056 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.41109920 A.U. after 8 cycles NFock= 8 Conv=0.31D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4115. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000126236 -0.000036824 -0.000065429 2 13 0.000175119 -0.000069389 -0.000015654 3 17 -0.000057949 -0.000047247 0.000025639 4 17 -0.000076473 0.000030177 0.000059052 5 35 -0.000073646 0.000007983 -0.000002646 6 17 -0.000033388 0.000068745 0.000008807 7 17 -0.000021271 0.000090319 -0.000008721 8 35 -0.000038627 -0.000043765 -0.000001048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000175119 RMS 0.000063672 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000092201 RMS 0.000035152 Search for a local minimum. Step number 5 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.19D-05 DEPred=-9.96D-06 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 2.57D-02 DXNew= 5.0454D-01 7.6957D-02 Trust test= 1.19D+00 RLast= 2.57D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00347 0.02738 0.07162 0.08229 0.10057 Eigenvalues --- 0.10685 0.11580 0.13744 0.13788 0.13863 Eigenvalues --- 0.14983 0.16121 0.16666 0.17299 0.24998 Eigenvalues --- 0.25707 0.25940 0.26485 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-1.14556113D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.11561 -0.23492 0.10855 0.01076 Iteration 1 RMS(Cart)= 0.00032042 RMS(Int)= 0.00000160 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000160 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95559 -0.00007 -0.00008 -0.00026 -0.00034 3.95525 R2 4.34838 0.00001 0.00049 -0.00029 0.00020 4.34858 R3 4.68971 0.00004 0.00059 0.00031 0.00090 4.69061 R4 3.95548 -0.00008 -0.00008 -0.00026 -0.00034 3.95514 R5 4.35390 -0.00009 -0.00090 -0.00004 -0.00094 4.35297 R6 4.69973 -0.00006 -0.00050 -0.00056 -0.00106 4.69867 R7 3.95696 0.00009 0.00004 0.00036 0.00040 3.95736 R8 4.29988 0.00006 -0.00006 0.00067 0.00061 4.30049 A1 1.91412 0.00001 0.00019 0.00005 0.00024 1.91436 A2 1.92416 -0.00002 -0.00009 -0.00015 -0.00023 1.92393 A3 2.12406 0.00002 -0.00001 0.00018 0.00017 2.12423 A4 1.58958 -0.00002 -0.00028 -0.00006 -0.00033 1.58925 A5 1.91361 0.00001 0.00019 0.00004 0.00023 1.91385 A6 1.92387 -0.00002 -0.00008 -0.00013 -0.00021 1.92366 A7 1.58604 0.00003 0.00028 0.00009 0.00037 1.58641 A8 1.91049 -0.00001 -0.00033 0.00003 -0.00030 1.91020 A9 1.92108 0.00000 -0.00028 0.00010 -0.00018 1.92090 A10 1.91859 0.00000 0.00016 -0.00003 0.00014 1.91873 A11 1.93303 -0.00001 0.00011 -0.00011 0.00000 1.93303 A12 2.12033 0.00001 0.00008 -0.00004 0.00004 2.12038 A13 1.62843 0.00000 0.00006 -0.00001 0.00005 1.62848 A14 1.47913 -0.00001 -0.00006 -0.00003 -0.00008 1.47905 D1 -1.95429 0.00003 0.00028 0.00005 0.00033 -1.95396 D2 0.00014 0.00000 0.00011 -0.00013 -0.00002 0.00012 D3 1.95416 -0.00003 -0.00005 -0.00028 -0.00033 1.95383 D4 1.94514 0.00000 -0.00002 0.00012 0.00010 1.94524 D5 -0.00013 0.00000 -0.00010 0.00012 0.00002 -0.00011 D6 -1.94480 0.00000 -0.00018 0.00011 -0.00007 -1.94487 D7 -0.00014 0.00000 -0.00011 0.00013 0.00002 -0.00012 D8 1.94635 0.00001 0.00012 0.00014 0.00026 1.94661 D9 -1.96386 0.00000 -0.00029 0.00019 -0.00010 -1.96396 D10 0.00013 0.00000 0.00010 -0.00012 -0.00002 0.00011 D11 -1.93893 0.00000 0.00032 -0.00018 0.00013 -1.93879 D12 1.95295 0.00001 -0.00007 0.00001 -0.00005 1.95289 Item Value Threshold Converged? Maximum Force 0.000092 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.000829 0.001800 YES RMS Displacement 0.000320 0.001200 YES Predicted change in Energy=-1.698544D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.0932 -DE/DX = -0.0001 ! ! R2 R(1,4) 2.3011 -DE/DX = 0.0 ! ! R3 R(1,5) 2.4817 -DE/DX = 0.0 ! ! R4 R(1,6) 2.0931 -DE/DX = -0.0001 ! ! R5 R(2,4) 2.304 -DE/DX = -0.0001 ! ! R6 R(2,5) 2.487 -DE/DX = -0.0001 ! ! R7 R(2,7) 2.0939 -DE/DX = 0.0001 ! ! R8 R(2,8) 2.2754 -DE/DX = 0.0001 ! ! A1 A(3,1,4) 109.6708 -DE/DX = 0.0 ! ! A2 A(3,1,5) 110.2465 -DE/DX = 0.0 ! ! A3 A(3,1,6) 121.6996 -DE/DX = 0.0 ! ! A4 A(4,1,5) 91.0762 -DE/DX = 0.0 ! ! A5 A(4,1,6) 109.642 -DE/DX = 0.0 ! ! A6 A(5,1,6) 110.2296 -DE/DX = 0.0 ! ! A7 A(4,2,5) 90.8735 -DE/DX = 0.0 ! ! A8 A(4,2,7) 109.4633 -DE/DX = 0.0 ! ! A9 A(4,2,8) 110.0698 -DE/DX = 0.0 ! ! A10 A(5,2,7) 109.9273 -DE/DX = 0.0 ! ! A11 A(5,2,8) 110.7546 -DE/DX = 0.0 ! ! A12 A(7,2,8) 121.4862 -DE/DX = 0.0 ! ! A13 A(1,4,2) 93.3021 -DE/DX = 0.0 ! ! A14 A(1,5,2) 84.7482 -DE/DX = 0.0 ! ! D1 D(3,1,4,2) -111.9724 -DE/DX = 0.0 ! ! D2 D(5,1,4,2) 0.0078 -DE/DX = 0.0 ! ! D3 D(6,1,4,2) 111.9652 -DE/DX = 0.0 ! ! D4 D(3,1,5,2) 111.4481 -DE/DX = 0.0 ! ! D5 D(4,1,5,2) -0.0073 -DE/DX = 0.0 ! ! D6 D(6,1,5,2) -111.4288 -DE/DX = 0.0 ! ! D7 D(5,2,4,1) -0.0078 -DE/DX = 0.0 ! ! D8 D(7,2,4,1) 111.5176 -DE/DX = 0.0 ! ! D9 D(8,2,4,1) -112.5207 -DE/DX = 0.0 ! ! D10 D(4,2,5,1) 0.0073 -DE/DX = 0.0 ! ! D11 D(7,2,5,1) -111.0924 -DE/DX = 0.0 ! ! D12 D(8,2,5,1) 111.8957 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.985493 -0.237645 -0.246370 2 13 0 -1.275074 0.523616 -0.189939 3 17 0 3.389119 1.305871 -0.416381 4 17 0 0.311425 0.063583 -1.796097 5 35 0 0.412076 0.233433 1.614064 6 17 0 2.561629 -2.249700 -0.215111 7 17 0 -1.839150 2.535774 -0.322595 8 35 0 -2.823152 -1.142590 -0.121750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.348731 0.000000 3 Cl 2.093206 4.734754 0.000000 4 Cl 2.301064 2.303987 3.594315 0.000000 5 Br 2.481687 2.486987 3.759736 3.415871 0.000000 6 Cl 2.093150 4.734154 3.656136 3.593635 3.759310 7 Cl 4.724993 2.093934 5.371802 3.592758 3.757584 8 Br 4.894642 2.275398 6.683867 3.752847 3.920865 6 7 8 6 Cl 0.000000 7 Cl 6.502244 0.000000 8 Br 5.498207 3.812999 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 1.985665 -0.238194 -0.241537 2 13 0 -1.275350 0.521696 -0.193080 3 17 0 3.388717 1.305104 -0.418143 4 17 0 0.313302 0.053869 -1.794854 5 35 0 0.409786 0.242047 1.614465 6 17 0 2.562777 -2.249759 -0.198805 7 17 0 -1.840280 2.532826 -0.337195 8 35 0 -2.822668 -1.144910 -0.117809 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5550826 0.2690643 0.2381013 ********************************************************************** 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 -- -101.59191-101.53758-101.53700-101.53692 -56.16144 Alpha occ. eigenvalues -- -56.16102 -9.52758 -9.47135 -9.47076 -9.47070 Alpha occ. eigenvalues -- -7.28570 -7.28461 -7.28124 -7.23099 -7.23040 Alpha occ. eigenvalues -- -7.23033 -7.22630 -7.22609 -7.22571 -7.22565 Alpha occ. eigenvalues -- -7.22551 -7.22545 -4.25047 -4.24899 -2.80440 Alpha occ. eigenvalues -- -2.80364 -2.80317 -2.80227 -2.80180 -2.80022 Alpha occ. eigenvalues -- -0.90096 -0.84310 -0.83847 -0.83112 -0.82860 Alpha occ. eigenvalues -- -0.77981 -0.50586 -0.49653 -0.44594 -0.43210 Alpha occ. eigenvalues -- -0.42666 -0.40577 -0.39821 -0.39197 -0.38530 Alpha occ. eigenvalues -- -0.36606 -0.35879 -0.35619 -0.35058 -0.34869 Alpha occ. eigenvalues -- -0.34400 -0.33874 -0.32227 -0.31891 Alpha virt. eigenvalues -- -0.06717 -0.05430 -0.03101 0.01311 0.01850 Alpha virt. eigenvalues -- 0.02905 0.02972 0.04918 0.08646 0.11697 Alpha virt. eigenvalues -- 0.13433 0.14708 0.15642 0.17581 0.18227 Alpha virt. eigenvalues -- 0.20599 0.29671 0.32488 0.33232 0.33576 Alpha virt. eigenvalues -- 0.33712 0.34489 0.36731 0.39391 0.39705 Alpha virt. eigenvalues -- 0.43016 0.43562 0.44019 0.46711 0.47135 Alpha virt. eigenvalues -- 0.49447 0.50941 0.51692 0.53549 0.53893 Alpha virt. eigenvalues -- 0.56053 0.57060 0.58872 0.59656 0.60952 Alpha virt. eigenvalues -- 0.61464 0.62797 0.64015 0.64575 0.65286 Alpha virt. eigenvalues -- 0.66666 0.68786 0.74487 0.81041 0.82828 Alpha virt. eigenvalues -- 0.83895 0.85063 0.85188 0.85421 0.85519 Alpha virt. eigenvalues -- 0.85962 0.87228 0.91792 0.92500 0.93952 Alpha virt. eigenvalues -- 0.96243 0.97545 1.00933 1.05245 1.09466 Alpha virt. eigenvalues -- 1.23090 1.24797 1.27596 19.27190 19.58399 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.287409 -0.041130 0.418308 0.196605 0.220414 0.417678 2 Al -0.041130 11.308396 -0.004090 0.191267 0.216642 -0.004019 3 Cl 0.418308 -0.004090 16.823362 -0.018345 -0.017769 -0.017326 4 Cl 0.196605 0.191267 -0.018345 16.897293 -0.048834 -0.018467 5 Br 0.220414 0.216642 -0.017769 -0.048834 6.802700 -0.017867 6 Cl 0.417678 -0.004019 -0.017326 -0.018467 -0.017867 16.823208 7 Cl -0.004822 0.413597 0.000043 -0.018448 -0.017838 -0.000002 8 Br -0.002383 0.443795 -0.000002 -0.018336 -0.017938 0.000020 7 8 1 Al -0.004822 -0.002383 2 Al 0.413597 0.443795 3 Cl 0.000043 -0.000002 4 Cl -0.018448 -0.018336 5 Br -0.017838 -0.017938 6 Cl -0.000002 0.000020 7 Cl 16.828965 -0.017223 8 Br -0.017223 6.761609 Mulliken charges: 1 1 Al 0.507921 2 Al 0.475543 3 Cl -0.184181 4 Cl -0.162734 5 Br -0.119509 6 Cl -0.183225 7 Cl -0.184272 8 Br -0.149543 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.507921 2 Al 0.475543 3 Cl -0.184181 4 Cl -0.162734 5 Br -0.119509 6 Cl -0.183225 7 Cl -0.184272 8 Br -0.149543 Electronic spatial extent (au): = 3152.9743 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1008 Y= 0.0696 Z= -0.0403 Tot= 0.1289 Quadrupole moment (field-independent basis, Debye-Ang): XX= -116.2358 YY= -114.3272 ZZ= -103.5618 XY= 0.2087 XZ= 0.3116 YZ= 0.5656 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.8608 YY= -2.9523 ZZ= 7.8131 XY= 0.2087 XZ= 0.3116 YZ= 0.5656 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -90.5252 YYY= -34.5801 ZZZ= 48.6414 XYY= -30.2698 XXY= -11.2529 XXZ= 21.1981 XZZ= -26.4124 YZZ= -10.2194 YYZ= 19.2144 XYZ= -0.1706 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3052.4481 YYYY= -1300.4299 ZZZZ= -635.6818 XXXY= 117.5647 XXXZ= 41.7799 YYYX= 138.7769 YYYZ= 17.5536 ZZZX= 32.4465 ZZZY= 18.7655 XXYY= -734.0896 XXZZ= -583.6093 YYZZ= -327.3501 XXYZ= 8.2446 YYXZ= 10.7667 ZZXY= 33.8620 N-N= 7.907709502128D+02 E-N=-7.165598322111D+03 KE= 2.329886927406D+03 1\1\GINC-CX1-29-10-2\FOpt\RB3LYP\Gen\Al2Br2Cl4\SCAN-USER-1\28-Jan-2014 \0\\# opt b3lyp/gen geom=connectivity gfinput pseudo=read\\Al2Cl4Br2 F urther Optimisation\\0,1\Al,1.9854926681,-0.2376450144,-0.2463701852\A l,-1.2750742366,0.5236163963,-0.1899391731\Cl,3.3891192455,1.305870694 6,-0.4163805203\Cl,0.3114250874,0.0635830597,-1.7960971639\Br,0.412075 5105,0.2334329181,1.6140635083\Cl,2.561629495,-2.2497001066,-0.2151111 825\Cl,-1.8391501657,2.535774216,-0.3225952951\Br,-2.8231516042,-1.142 5901638,-0.1217499882\\Version=ES64L-G09RevD.01\State=1-A\HF=-2352.411 0992\RMSD=3.097e-09\RMSF=6.367e-05\Dipole=0.0396382,0.0274536,-0.01575 13\Quadrupole=-3.6131863,-2.1993679,5.8125541,0.1551179,0.2439854,0.37 7274\PG=C01 [X(Al2Br2Cl4)]\\@ FORGIVE MY NONSENSE AS I ALSO FORGIVE THOSE WHO THINK THEY TALK SENSE -- ROBERT FROST Job cpu time: 0 days 0 hours 3 minutes 6.7 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 28 12:55:31 2014.