Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/105412/Gau-25846.inp" -scrdir="/home/scan-user-1/run/105412/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 25847. 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 6-Feb-2015 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.8768693.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=15,26=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; --------------------------------- JNN_AlCl2Brisomer3_1_1_opt_631Gpp --------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al -3.96213 2.69744 -1.401 Al -2.32689 1.72429 0.48803 Cl -3.16222 0.65589 -1.28654 Cl -6.20213 2.69747 -1.401 Cl -3.16924 0.86363 2.37677 Br -3.2251 3.77541 0.4273 Br 0.05003 1.47454 0.48947 Cl -3.21545 3.75337 -3.22995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.1956 estimate D2E/DX2 ! ! R2 R(1,4) 2.24 estimate D2E/DX2 ! ! R3 R(1,6) 2.2468 estimate D2E/DX2 ! ! R4 R(1,8) 2.24 estimate D2E/DX2 ! ! R5 R(2,3) 2.2335 estimate D2E/DX2 ! ! R6 R(2,5) 2.24 estimate D2E/DX2 ! ! R7 R(2,6) 2.24 estimate D2E/DX2 ! ! R8 R(2,7) 2.39 estimate D2E/DX2 ! ! A1 A(3,1,4) 111.3663 estimate D2E/DX2 ! ! A2 A(3,1,6) 106.5103 estimate D2E/DX2 ! ! A3 A(3,1,8) 111.0655 estimate D2E/DX2 ! ! A4 A(4,1,6) 109.1495 estimate D2E/DX2 ! ! A5 A(4,1,8) 109.4712 estimate D2E/DX2 ! ! A6 A(6,1,8) 109.2021 estimate D2E/DX2 ! ! A7 A(3,2,5) 110.2126 estimate D2E/DX2 ! ! A8 A(3,2,6) 105.4568 estimate D2E/DX2 ! ! A9 A(3,2,7) 108.8111 estimate D2E/DX2 ! ! A10 A(5,2,6) 102.9379 estimate D2E/DX2 ! ! A11 A(5,2,7) 109.4712 estimate D2E/DX2 ! ! A12 A(6,2,7) 119.6363 estimate D2E/DX2 ! ! A13 A(1,3,2) 74.5076 estimate D2E/DX2 ! ! A14 A(1,6,2) 73.3972 estimate D2E/DX2 ! ! D1 D(4,1,3,2) -121.6804 estimate D2E/DX2 ! ! D2 D(6,1,3,2) -2.7758 estimate D2E/DX2 ! ! D3 D(8,1,3,2) 116.0261 estimate D2E/DX2 ! ! D4 D(3,1,6,2) 2.7832 estimate D2E/DX2 ! ! D5 D(4,1,6,2) 123.1267 estimate D2E/DX2 ! ! D6 D(8,1,6,2) -117.2308 estimate D2E/DX2 ! ! D7 D(5,2,3,1) 113.2169 estimate D2E/DX2 ! ! D8 D(6,2,3,1) 2.7696 estimate D2E/DX2 ! ! D9 D(7,2,3,1) -126.7388 estimate D2E/DX2 ! ! D10 D(3,2,6,1) -2.7217 estimate D2E/DX2 ! ! D11 D(5,2,6,1) -118.2736 estimate D2E/DX2 ! ! D12 D(7,2,6,1) 120.1128 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 -3.962130 2.697438 -1.400997 2 13 0 -2.326890 1.724287 0.488033 3 17 0 -3.162217 0.655891 -1.286544 4 17 0 -6.202130 2.697466 -1.400997 5 17 0 -3.169239 0.863628 2.376767 6 35 0 -3.225102 3.775415 0.427303 7 35 0 0.050025 1.474542 0.489471 8 17 0 -3.215451 3.753374 -3.229950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.681319 0.000000 3 Cl 2.195649 2.233465 0.000000 4 Cl 2.240000 4.419615 3.663632 0.000000 5 Cl 4.273528 2.240000 3.669204 5.180047 0.000000 6 Br 2.246759 2.240000 3.559867 3.656139 3.504573 7 Br 4.600732 2.390000 3.760707 6.645213 3.781371 8 Cl 2.240000 4.327833 3.657056 3.657905 6.307776 6 7 8 6 Br 0.000000 7 Br 4.003041 0.000000 8 Cl 3.657332 5.448899 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 -1.643622 -0.259308 0.247549 2 13 0 0.958800 0.382174 0.174261 3 17 0 -0.252144 -0.237107 1.945834 4 17 0 -3.379497 1.112687 0.596789 5 17 0 1.601892 2.517542 0.384581 6 35 0 -0.483860 0.459155 -1.537582 7 35 0 2.888531 -1.020616 0.031365 8 17 0 -2.397358 -2.331130 -0.148728 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5611892 0.2798029 0.2492250 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 17 No pseudopotential on this center. 6 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 7 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 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 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 6 0 S 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 **** 7 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 **** 8 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 801.8283913794 Hartrees. Warning! Br atom 6 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= 694 LenP2D= 4172. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 2.39D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.34967288 A.U. after 13 cycles NFock= 13 Conv=0.28D-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 -- -101.62942-101.52726-101.52604-101.52447 -56.17982 Alpha occ. eigenvalues -- -56.17924 -9.56563 -9.45890 -9.45766 -9.45624 Alpha occ. eigenvalues -- -7.32432 -7.32217 -7.31892 -7.21897 -7.21774 Alpha occ. eigenvalues -- -7.21624 -7.21385 -7.21378 -7.21263 -7.21250 Alpha occ. eigenvalues -- -7.21129 -7.21103 -4.26958 -4.26852 -2.82363 Alpha occ. eigenvalues -- -2.82301 -2.82282 -2.82178 -2.82030 -2.81926 Alpha occ. eigenvalues -- -0.94575 -0.90779 -0.81835 -0.81303 -0.80977 Alpha occ. eigenvalues -- -0.76904 -0.56014 -0.52136 -0.48677 -0.46605 Alpha occ. eigenvalues -- -0.45809 -0.42808 -0.41624 -0.39690 -0.38098 Alpha occ. eigenvalues -- -0.36476 -0.34349 -0.34136 -0.33597 -0.33227 Alpha occ. eigenvalues -- -0.32985 -0.32274 -0.31600 -0.31015 Alpha virt. eigenvalues -- -0.09549 -0.06262 -0.03297 -0.03148 -0.01385 Alpha virt. eigenvalues -- 0.03214 0.04037 0.04944 0.06980 0.09492 Alpha virt. eigenvalues -- 0.11326 0.12016 0.15290 0.15819 0.16973 Alpha virt. eigenvalues -- 0.21898 0.30955 0.31504 0.31768 0.32443 Alpha virt. eigenvalues -- 0.33230 0.33408 0.36993 0.38028 0.39515 Alpha virt. eigenvalues -- 0.41965 0.42249 0.45701 0.46284 0.48354 Alpha virt. eigenvalues -- 0.48818 0.51469 0.52862 0.53200 0.53930 Alpha virt. eigenvalues -- 0.55410 0.56408 0.57761 0.60422 0.60936 Alpha virt. eigenvalues -- 0.61631 0.62234 0.64369 0.65428 0.66162 Alpha virt. eigenvalues -- 0.66824 0.70030 0.75822 0.80325 0.81544 Alpha virt. eigenvalues -- 0.81686 0.86623 0.86867 0.86937 0.87112 Alpha virt. eigenvalues -- 0.87339 0.87523 0.89206 0.91844 0.93297 Alpha virt. eigenvalues -- 0.93976 0.94167 0.98530 1.08161 1.08754 Alpha virt. eigenvalues -- 1.17001 1.18781 1.20963 19.23649 19.76629 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.531954 -0.170272 0.218512 0.396088 -0.011469 0.243093 2 Al -0.170272 11.582615 0.193901 -0.012854 0.385293 0.246660 3 Cl 0.218512 0.193901 16.658094 -0.016182 -0.016047 -0.023494 4 Cl 0.396088 -0.012854 -0.016182 16.940326 0.000010 -0.020391 5 Cl -0.011469 0.385293 -0.016047 0.000010 16.968601 -0.030289 6 Br 0.243093 0.246660 -0.023494 -0.020391 -0.030289 6.416145 7 Br -0.011494 0.431465 -0.019052 -0.000002 -0.022431 -0.013843 8 Cl 0.390882 -0.010518 -0.016839 -0.022368 -0.000005 -0.021159 7 8 1 Al -0.011494 0.390882 2 Al 0.431465 -0.010518 3 Cl -0.019052 -0.016839 4 Cl -0.000002 -0.022368 5 Cl -0.022431 -0.000005 6 Br -0.013843 -0.021159 7 Br 6.823874 0.000005 8 Cl 0.000005 16.943991 Mulliken charges: 1 1 Al 0.412706 2 Al 0.353711 3 Cl 0.021107 4 Cl -0.264628 5 Cl -0.273662 6 Br 0.203278 7 Br -0.188523 8 Cl -0.263989 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.412706 2 Al 0.353711 3 Cl 0.021107 4 Cl -0.264628 5 Cl -0.273662 6 Br 0.203278 7 Br -0.188523 8 Cl -0.263989 Electronic spatial extent (au): = 2999.3179 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2069 Y= -0.1747 Z= -0.6714 Tot= 0.7239 Quadrupole moment (field-independent basis, Debye-Ang): XX= -126.6145 YY= -118.6216 ZZ= -98.1234 XY= -2.9952 XZ= 1.0899 YZ= -3.5103 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.1613 YY= -4.1684 ZZ= 16.3297 XY= -2.9952 XZ= 1.0899 YZ= -3.5103 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 105.2430 YYY= -22.3242 ZZZ= -51.5992 XYY= 30.9203 XXY= -6.7734 XXZ= -24.3041 XZZ= 24.8704 YZZ= -5.8505 YYZ= -20.9528 XYZ= 2.0573 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2911.6723 YYYY= -1325.5461 ZZZZ= -615.3938 XXXY= -119.5435 XXXZ= 45.9518 YYYX= -144.0645 YYYZ= -32.8900 ZZZX= 33.3406 ZZZY= -40.6120 XXYY= -714.1819 XXZZ= -563.4809 YYZZ= -326.8176 XXYZ= -19.2549 YYXZ= 7.7932 ZZXY= -34.9153 N-N= 8.018283913794D+02 E-N=-7.186796608375D+03 KE= 2.329778681942D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 694 LenP2D= 4172. 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 -0.067184546 0.022950956 -0.091150189 2 13 0.051990879 -0.068207208 0.066579713 3 17 0.001269849 -0.001477507 0.001076017 4 17 0.032582547 -0.003244776 0.003599743 5 17 0.008384608 0.009447187 -0.027251109 6 35 0.000682228 0.051124304 0.024241961 7 35 -0.021839377 0.006377791 -0.004369824 8 17 -0.005886188 -0.016970747 0.027273689 ------------------------------------------------------------------- Cartesian Forces: Max 0.091150189 RMS 0.036477336 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.049344842 RMS 0.020538954 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 --- 0.01771 0.07475 0.08882 0.12605 0.12742 Eigenvalues --- 0.13304 0.15016 0.15710 0.17088 0.17088 Eigenvalues --- 0.17088 0.17297 0.18088 0.18161 0.18224 Eigenvalues --- 0.18531 0.19957 0.25000 RFO step: Lambda=-6.37334146D-02 EMin= 1.77128356D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.570 Iteration 1 RMS(Cart)= 0.05193097 RMS(Int)= 0.00122991 Iteration 2 RMS(Cart)= 0.00133418 RMS(Int)= 0.00040808 Iteration 3 RMS(Cart)= 0.00000124 RMS(Int)= 0.00040808 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00040808 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.14918 0.01694 0.00000 0.03960 0.03975 4.18893 R2 4.23299 -0.03258 0.00000 -0.07918 -0.07918 4.15381 R3 4.24576 0.04691 0.00000 0.14159 0.14142 4.38718 R4 4.23299 -0.03223 0.00000 -0.07833 -0.07833 4.15466 R5 4.22064 0.01388 0.00000 0.03526 0.03544 4.25607 R6 4.23299 -0.02976 0.00000 -0.07232 -0.07232 4.16066 R7 4.23299 0.04934 0.00000 0.14722 0.14708 4.38006 R8 4.51645 -0.02239 0.00000 -0.08367 -0.08367 4.43277 A1 1.94371 0.00515 0.00000 0.00668 0.00634 1.95005 A2 1.85896 -0.03332 0.00000 -0.06514 -0.06540 1.79356 A3 1.93846 0.00202 0.00000 -0.00034 -0.00073 1.93773 A4 1.90502 0.00934 0.00000 0.01480 0.01434 1.91936 A5 1.91063 0.00944 0.00000 0.03332 0.03295 1.94358 A6 1.90594 0.00665 0.00000 0.00863 0.00799 1.91392 A7 1.92357 0.00077 0.00000 0.00086 0.00105 1.92462 A8 1.84057 -0.03229 0.00000 -0.06373 -0.06407 1.77650 A9 1.89911 0.00943 0.00000 0.01023 0.00919 1.90830 A10 1.79661 0.01227 0.00000 0.02679 0.02648 1.82308 A11 1.91063 0.00813 0.00000 0.03110 0.03082 1.94146 A12 2.08805 0.00070 0.00000 -0.00685 -0.00756 2.08049 A13 1.30040 0.03904 0.00000 0.08443 0.08553 1.38593 A14 1.28102 0.02681 0.00000 0.04528 0.04468 1.32571 D1 -2.12372 0.00889 0.00000 0.02724 0.02711 -2.09662 D2 -0.04845 0.00269 0.00000 0.00906 0.00882 -0.03962 D3 2.02504 -0.00827 0.00000 -0.01998 -0.01968 2.00536 D4 0.04858 -0.00296 0.00000 -0.00989 -0.00956 0.03901 D5 2.14897 -0.01091 0.00000 -0.03136 -0.03141 2.11755 D6 -2.04606 0.01013 0.00000 0.02318 0.02325 -2.02282 D7 1.97601 -0.00424 0.00000 -0.00946 -0.00927 1.96674 D8 0.04834 -0.00266 0.00000 -0.00903 -0.00880 0.03954 D9 -2.21201 0.01207 0.00000 0.03556 0.03545 -2.17656 D10 -0.04750 0.00281 0.00000 0.00953 0.00925 -0.03825 D11 -2.06426 0.00934 0.00000 0.02208 0.02253 -2.04174 D12 2.09636 -0.01165 0.00000 -0.03600 -0.03543 2.06094 Item Value Threshold Converged? Maximum Force 0.049345 0.000450 NO RMS Force 0.020539 0.000300 NO Maximum Displacement 0.126426 0.001800 NO RMS Displacement 0.052578 0.001200 NO Predicted change in Energy=-2.902559D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -4.013639 2.732688 -1.461535 2 13 0 -2.283266 1.688450 0.554935 3 17 0 -3.166142 0.694073 -1.262817 4 17 0 -6.211489 2.705750 -1.442175 5 17 0 -3.131655 0.815696 2.389640 6 35 0 -3.217055 3.806543 0.436381 7 35 0 0.051056 1.462463 0.507182 8 17 0 -3.240944 3.736379 -3.258525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.854957 0.000000 3 Cl 2.216684 2.252217 0.000000 4 Cl 2.198100 4.522641 3.654196 0.000000 5 Cl 4.391390 2.201728 3.654644 5.266923 0.000000 6 Br 2.321594 2.317830 3.546454 3.702344 3.573190 7 Br 4.691596 2.345722 3.751491 6.675719 3.753879 8 Cl 2.198551 4.433243 3.639240 3.631178 6.359567 6 7 8 6 Br 0.000000 7 Br 4.022471 0.000000 8 Cl 3.695649 5.494408 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 -1.733657 -0.253318 0.250662 2 13 0 1.045408 0.396391 0.176816 3 17 0 -0.260357 -0.216573 1.906478 4 17 0 -3.394547 1.141434 0.608088 5 17 0 1.693879 2.487056 0.413906 6 35 0 -0.478623 0.457712 -1.568437 7 35 0 2.884421 -1.053337 0.039962 8 17 0 -2.465780 -2.295038 -0.108507 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5614872 0.2737615 0.2452571 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 797.9535992285 Hartrees. Warning! Br atom 6 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= 694 LenP2D= 4165. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 3.12D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 0.001810 0.000039 0.007621 Ang= 0.90 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.37957981 A.U. after 11 cycles NFock= 11 Conv=0.54D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 694 LenP2D= 4165. 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 -0.046197614 0.019785342 -0.061042866 2 13 0.030469476 -0.043804325 0.048480858 3 17 0.000991487 0.000040458 0.001632853 4 17 0.025434890 -0.002501526 0.003295997 5 17 0.006399691 0.008262736 -0.021627683 6 35 0.001932666 0.025730235 0.011431037 7 35 -0.014522557 0.005301673 -0.003607183 8 17 -0.004508039 -0.012814593 0.021436988 ------------------------------------------------------------------- Cartesian Forces: Max 0.061042866 RMS 0.024483631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027051996 RMS 0.013754190 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= -2.99D-02 DEPred=-2.90D-02 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 3.10D-01 DXNew= 5.0454D-01 9.2987D-01 Trust test= 1.03D+00 RLast= 3.10D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.09360100 RMS(Int)= 0.02024629 Iteration 2 RMS(Cart)= 0.02096337 RMS(Int)= 0.00248859 Iteration 3 RMS(Cart)= 0.00018996 RMS(Int)= 0.00248666 Iteration 4 RMS(Cart)= 0.00000031 RMS(Int)= 0.00248666 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.18893 0.01152 0.07950 0.00000 0.08060 4.26953 R2 4.15381 -0.02537 -0.15836 0.00000 -0.15836 3.99545 R3 4.38718 0.02613 0.28284 0.00000 0.28173 4.66891 R4 4.15466 -0.02496 -0.15666 0.00000 -0.15666 3.99800 R5 4.25607 0.00895 0.07087 0.00000 0.07205 4.32813 R6 4.16066 -0.02376 -0.14465 0.00000 -0.14465 4.01601 R7 4.38006 0.02705 0.29415 0.00000 0.29316 4.67322 R8 4.43277 -0.01489 -0.16735 0.00000 -0.16735 4.26542 A1 1.95005 0.00253 0.01267 0.00000 0.01055 1.96059 A2 1.79356 -0.02258 -0.13080 0.00000 -0.13212 1.66144 A3 1.93773 0.00041 -0.00146 0.00000 -0.00358 1.93415 A4 1.91936 0.00550 0.02868 0.00000 0.02573 1.94509 A5 1.94358 0.00852 0.06590 0.00000 0.06360 2.00719 A6 1.91392 0.00351 0.01597 0.00000 0.01212 1.92605 A7 1.92462 0.00014 0.00210 0.00000 0.00322 1.92784 A8 1.77650 -0.02162 -0.12814 0.00000 -0.12987 1.64663 A9 1.90830 0.00572 0.01838 0.00000 0.01218 1.92048 A10 1.82308 0.00776 0.05296 0.00000 0.05076 1.87384 A11 1.94146 0.00780 0.06165 0.00000 0.05985 2.00131 A12 2.08049 -0.00196 -0.01511 0.00000 -0.01913 2.06136 A13 1.38593 0.02579 0.17105 0.00000 0.17766 1.56359 A14 1.32571 0.01855 0.08937 0.00000 0.08532 1.41102 D1 -2.09662 0.00716 0.05421 0.00000 0.05323 -2.04339 D2 -0.03962 0.00191 0.01765 0.00000 0.01622 -0.02341 D3 2.00536 -0.00620 -0.03935 0.00000 -0.03748 1.96788 D4 0.03901 -0.00204 -0.01913 0.00000 -0.01705 0.02196 D5 2.11755 -0.00880 -0.06283 0.00000 -0.06290 2.05466 D6 -2.02282 0.00780 0.04649 0.00000 0.04674 -1.97608 D7 1.96674 -0.00332 -0.01853 0.00000 -0.01739 1.94935 D8 0.03954 -0.00189 -0.01759 0.00000 -0.01618 0.02336 D9 -2.17656 0.01031 0.07090 0.00000 0.06979 -2.10677 D10 -0.03825 0.00195 0.01850 0.00000 0.01662 -0.02163 D11 -2.04174 0.00732 0.04505 0.00000 0.04758 -1.99416 D12 2.06094 -0.00848 -0.07085 0.00000 -0.06716 1.99378 Item Value Threshold Converged? Maximum Force 0.027052 0.000450 NO RMS Force 0.013754 0.000300 NO Maximum Displacement 0.254549 0.001800 NO RMS Displacement 0.108589 0.001200 NO Predicted change in Energy=-2.294848D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -4.116777 2.802129 -1.585129 2 13 0 -2.195492 1.614770 0.689637 3 17 0 -3.172196 0.784594 -1.208398 4 17 0 -6.228903 2.723115 -1.530912 5 17 0 -3.049844 0.719300 2.417242 6 35 0 -3.199941 3.861788 0.449764 7 35 0 0.049804 1.432889 0.546942 8 17 0 -3.299785 3.703456 -3.316059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.205576 0.000000 3 Cl 2.259338 2.290345 0.000000 4 Cl 2.114299 4.735786 3.633914 0.000000 5 Cl 4.636323 2.125183 3.628292 5.450652 0.000000 6 Br 2.470679 2.472963 3.495625 3.793977 3.710623 7 Br 4.876571 2.257166 3.725962 6.738273 3.689858 8 Cl 2.115652 4.650556 3.602537 3.567569 6.468261 6 7 8 6 Br 0.000000 7 Br 4.058305 0.000000 8 Cl 3.770473 5.594462 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 -1.915445 -0.236098 0.258745 2 13 0 1.221678 0.418202 0.180824 3 17 0 -0.274718 -0.173291 1.810737 4 17 0 -3.428573 1.192948 0.630939 5 17 0 1.880010 2.418426 0.467365 6 35 0 -0.469140 0.449077 -1.623540 7 35 0 2.877979 -1.110481 0.060031 8 17 0 -2.605563 -2.215626 -0.026192 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5660927 0.2616530 0.2371768 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 792.0776922498 Hartrees. Warning! Br atom 6 may be hypervalent but has no d functions. Warning! Br atom 7 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= 691 LenP2D= 4129. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 4.99D-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= 0.999884 0.004246 -0.000009 0.014626 Ang= 1.75 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.40702550 A.U. after 12 cycles NFock= 12 Conv=0.58D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 691 LenP2D= 4129. 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 -0.011560247 0.009907059 -0.013914967 2 13 -0.003380539 -0.008557320 0.016506443 3 17 0.000310149 0.000425273 0.001501639 4 17 0.005885318 -0.001776621 0.003175615 5 17 0.000260229 0.003232539 -0.007026593 6 35 0.002247310 -0.003353567 -0.002455262 7 35 0.005180352 0.003108543 -0.003264020 8 17 0.001057427 -0.002985906 0.005477146 ------------------------------------------------------------------- Cartesian Forces: Max 0.016506443 RMS 0.006462535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007178469 RMS 0.004266428 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 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01732 0.08677 0.09516 0.10284 0.12755 Eigenvalues --- 0.14500 0.15099 0.15448 0.15515 0.15694 Eigenvalues --- 0.16035 0.16713 0.17041 0.17088 0.17196 Eigenvalues --- 0.18156 0.19698 0.23226 RFO step: Lambda=-3.46363252D-03 EMin= 1.73192789D-02 Quartic linear search produced a step of 0.27328. Iteration 1 RMS(Cart)= 0.04369724 RMS(Int)= 0.00178347 Iteration 2 RMS(Cart)= 0.00156359 RMS(Int)= 0.00112575 Iteration 3 RMS(Cart)= 0.00000173 RMS(Int)= 0.00112575 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00112575 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.26953 0.00382 0.02203 0.01381 0.03614 4.30567 R2 3.99545 -0.00573 -0.04328 -0.01540 -0.05867 3.93677 R3 4.66891 0.00049 0.07699 -0.02381 0.05289 4.72180 R4 3.99800 -0.00534 -0.04281 -0.01308 -0.05589 3.94211 R5 4.32813 0.00214 0.01969 0.00639 0.02639 4.35452 R6 4.01601 -0.00718 -0.03953 -0.02732 -0.06685 3.94917 R7 4.67322 -0.00021 0.08012 -0.03053 0.04930 4.72253 R8 4.26542 0.00511 -0.04573 0.09663 0.05089 4.31632 A1 1.96059 -0.00088 0.00288 -0.01246 -0.01100 1.94959 A2 1.66144 -0.00712 -0.03611 -0.02770 -0.06449 1.59695 A3 1.93415 -0.00106 -0.00098 -0.00613 -0.00797 1.92618 A4 1.94509 0.00011 0.00703 -0.00926 -0.00401 1.94108 A5 2.00719 0.00678 0.01738 0.04583 0.06250 2.06969 A6 1.92605 -0.00036 0.00331 -0.00436 -0.00247 1.92358 A7 1.92784 -0.00075 0.00088 -0.00353 -0.00234 1.92550 A8 1.64663 -0.00644 -0.03549 -0.02394 -0.06043 1.58619 A9 1.92048 0.00130 0.00333 -0.00077 -0.00097 1.91951 A10 1.87384 0.00124 0.01387 0.00508 0.01811 1.89195 A11 2.00131 0.00694 0.01636 0.04754 0.06345 2.06476 A12 2.06136 -0.00471 -0.00523 -0.03745 -0.04420 2.01716 A13 1.56359 0.00671 0.04855 0.02044 0.07111 1.63470 A14 1.41102 0.00689 0.02332 0.03144 0.05414 1.46516 D1 -2.04339 0.00445 0.01455 0.03341 0.04695 -1.99644 D2 -0.02341 0.00075 0.00443 0.00545 0.00932 -0.01409 D3 1.96788 -0.00319 -0.01024 -0.01368 -0.02314 1.94475 D4 0.02196 -0.00072 -0.00466 -0.00504 -0.00892 0.01304 D5 2.05466 -0.00511 -0.01719 -0.03510 -0.05168 2.00297 D6 -1.97608 0.00375 0.01277 0.01531 0.02793 -1.94814 D7 1.94935 -0.00230 -0.00475 -0.01083 -0.01504 1.93431 D8 0.02336 -0.00074 -0.00442 -0.00539 -0.00927 0.01408 D9 -2.10677 0.00716 0.01907 0.04790 0.06644 -2.04033 D10 -0.02163 0.00069 0.00454 0.00491 0.00875 -0.01289 D11 -1.99416 0.00362 0.01300 0.01650 0.03018 -1.96398 D12 1.99378 -0.00341 -0.01835 -0.02371 -0.03934 1.95444 Item Value Threshold Converged? Maximum Force 0.007178 0.000450 NO RMS Force 0.004266 0.000300 NO Maximum Displacement 0.109965 0.001800 NO RMS Displacement 0.043753 0.001200 NO Predicted change in Energy=-2.683013D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -4.156669 2.832290 -1.637573 2 13 0 -2.181679 1.574863 0.747827 3 17 0 -3.188553 0.820509 -1.182719 4 17 0 -6.234373 2.730441 -1.524865 5 17 0 -3.065007 0.688114 2.421360 6 35 0 -3.187178 3.840905 0.432722 7 35 0 0.090071 1.466180 0.537025 8 17 0 -3.289744 3.688740 -3.330691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.342430 0.000000 3 Cl 2.278465 2.304312 0.000000 4 Cl 2.083250 4.787987 3.611360 0.000000 5 Cl 4.718491 2.089810 3.608626 5.457900 0.000000 6 Br 2.498667 2.499053 3.425266 3.788228 3.729571 7 Br 4.962855 2.284097 3.758163 6.771140 3.756411 8 Cl 2.086077 4.725526 3.584798 3.584715 6.491561 6 7 8 6 Br 0.000000 7 Br 4.048526 0.000000 8 Cl 3.767884 5.596620 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 -1.988505 -0.246318 0.255980 2 13 0 1.273628 0.478403 0.184511 3 17 0 -0.297664 -0.081482 1.774298 4 17 0 -3.442520 1.214158 0.560577 5 17 0 1.867517 2.468140 0.420196 6 35 0 -0.456507 0.379552 -1.616079 7 35 0 2.892020 -1.130402 0.086261 8 17 0 -2.594954 -2.232425 0.057708 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5647317 0.2607785 0.2339406 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 790.9931072528 Hartrees. Warning! Br atom 7 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= 688 LenP2D= 4109. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.80D-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= 0.999844 0.017530 0.001920 -0.000983 Ang= 2.02 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41023194 A.U. after 11 cycles NFock= 11 Conv=0.61D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 688 LenP2D= 4109. 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 0.000406573 0.003524316 0.000299523 2 13 0.002131278 0.000635749 0.001022773 3 17 0.000568797 -0.001847178 0.000466891 4 17 -0.003300504 -0.001262461 0.002012478 5 17 -0.001886446 -0.000980903 0.001165392 6 35 0.001692076 -0.003108248 -0.001777977 7 35 -0.002356828 0.002118794 -0.001196682 8 17 0.002745054 0.000919930 -0.001992397 ------------------------------------------------------------------- Cartesian Forces: Max 0.003524316 RMS 0.001876954 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003687978 RMS 0.001852846 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 3 4 DE= -3.21D-03 DEPred=-2.68D-03 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 2.46D-01 DXNew= 8.4853D-01 7.3913D-01 Trust test= 1.20D+00 RLast= 2.46D-01 DXMaxT set to 7.39D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01723 0.06734 0.10128 0.11057 0.12752 Eigenvalues --- 0.13309 0.14378 0.14629 0.14682 0.14764 Eigenvalues --- 0.16720 0.17083 0.17088 0.17097 0.18208 Eigenvalues --- 0.19138 0.19841 0.23700 RFO step: Lambda=-8.62625312D-04 EMin= 1.72298224D-02 Quartic linear search produced a step of 0.10847. Iteration 1 RMS(Cart)= 0.02460010 RMS(Int)= 0.00040196 Iteration 2 RMS(Cart)= 0.00034597 RMS(Int)= 0.00021138 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00021138 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.30567 0.00220 0.00392 0.01370 0.01762 4.32330 R2 3.93677 0.00346 -0.00636 0.01896 0.01260 3.94937 R3 4.72180 -0.00161 0.00574 -0.00931 -0.00356 4.71823 R4 3.94211 0.00314 -0.00606 0.01695 0.01089 3.95300 R5 4.35452 0.00028 0.00286 0.00277 0.00562 4.36014 R6 3.94917 0.00215 -0.00725 0.01045 0.00320 3.95237 R7 4.72253 -0.00254 0.00535 -0.01702 -0.01168 4.71085 R8 4.31632 -0.00233 0.00552 -0.03057 -0.02505 4.29127 A1 1.94959 -0.00132 -0.00119 -0.01103 -0.01253 1.93706 A2 1.59695 -0.00083 -0.00700 -0.01006 -0.01717 1.57978 A3 1.92618 -0.00103 -0.00086 -0.00455 -0.00550 1.92068 A4 1.94108 -0.00076 -0.00043 -0.00729 -0.00811 1.93297 A5 2.06969 0.00348 0.00678 0.02548 0.03222 2.10190 A6 1.92358 -0.00070 -0.00027 -0.00187 -0.00228 1.92130 A7 1.92550 -0.00063 -0.00025 -0.00220 -0.00238 1.92312 A8 1.58619 -0.00020 -0.00656 -0.00581 -0.01257 1.57362 A9 1.91951 -0.00027 -0.00011 -0.00260 -0.00343 1.91609 A10 1.89195 0.00056 0.00196 0.00816 0.01006 1.90202 A11 2.06476 0.00330 0.00688 0.02393 0.03083 2.09558 A12 2.01716 -0.00368 -0.00479 -0.02903 -0.03400 1.98316 A13 1.63470 -0.00014 0.00771 0.00409 0.01195 1.64665 A14 1.46516 0.00118 0.00587 0.01188 0.01790 1.48306 D1 -1.99644 0.00192 0.00509 0.01859 0.02339 -1.97304 D2 -0.01409 0.00045 0.00101 0.00390 0.00482 -0.00927 D3 1.94475 -0.00084 -0.00251 -0.00308 -0.00549 1.93925 D4 0.01304 -0.00041 -0.00097 -0.00357 -0.00445 0.00859 D5 2.00297 -0.00237 -0.00561 -0.02147 -0.02687 1.97610 D6 -1.94814 0.00117 0.00303 0.00579 0.00878 -1.93936 D7 1.93431 -0.00002 -0.00163 0.00226 0.00070 1.93501 D8 0.01408 -0.00044 -0.00101 -0.00387 -0.00480 0.00929 D9 -2.04033 0.00369 0.00721 0.03058 0.03772 -2.00261 D10 -0.01289 0.00040 0.00095 0.00349 0.00437 -0.00852 D11 -1.96398 0.00106 0.00327 0.00673 0.01008 -1.95390 D12 1.95444 -0.00081 -0.00427 -0.00880 -0.01242 1.94202 Item Value Threshold Converged? Maximum Force 0.003688 0.000450 NO RMS Force 0.001853 0.000300 NO Maximum Displacement 0.076426 0.001800 NO RMS Displacement 0.024604 0.001200 NO Predicted change in Energy=-4.627989D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -4.158108 2.841689 -1.650228 2 13 0 -2.182903 1.560770 0.761282 3 17 0 -3.193243 0.822012 -1.177023 4 17 0 -6.239484 2.730988 -1.497347 5 17 0 -3.080466 0.670619 2.427535 6 35 0 -3.169958 3.824529 0.421367 7 35 0 0.074455 1.506623 0.520203 8 17 0 -3.263427 3.684812 -3.342703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.370099 0.000000 3 Cl 2.287791 2.307287 0.000000 4 Cl 2.089917 4.788179 3.609208 0.000000 5 Cl 4.743734 2.091504 3.609498 5.443273 0.000000 6 Br 2.496782 2.492874 3.401543 3.781440 3.738966 7 Br 4.940421 2.270841 3.745279 6.740579 3.780257 8 Cl 2.091838 4.745711 3.590365 3.629330 6.512641 6 7 8 6 Br 0.000000 7 Br 3.988567 0.000000 8 Cl 3.767822 5.550496 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 -1.999238 -0.242365 0.251160 2 13 0 1.288167 0.496806 0.186669 3 17 0 -0.304143 -0.026410 1.772345 4 17 0 -3.427824 1.261976 0.503855 5 17 0 1.872469 2.495443 0.382706 6 35 0 -0.433526 0.327853 -1.608226 7 35 0 2.855940 -1.143777 0.101273 8 17 0 -2.584063 -2.245739 0.108834 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5611169 0.2642449 0.2350141 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 789.8344949605 Hartrees. Warning! Br atom 6 may be hypervalent but has no d functions. Warning! Br atom 7 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= 687 LenP2D= 4104. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.96D-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= 0.999922 0.012265 0.001590 0.001929 Ang= 1.43 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41083726 A.U. after 10 cycles NFock= 10 Conv=0.70D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 687 LenP2D= 4104. 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 0.000734136 0.002145362 0.000754489 2 13 -0.001619342 0.001003432 -0.000118590 3 17 0.000117360 -0.002075473 -0.000139384 4 17 -0.000786411 -0.000578277 0.000826565 5 17 -0.000959617 -0.000704310 0.000626492 6 35 0.000762951 -0.000942333 -0.000886088 7 35 0.000962650 0.001069524 -0.000691559 8 17 0.000788272 0.000082076 -0.000371925 ------------------------------------------------------------------- Cartesian Forces: Max 0.002145362 RMS 0.000972770 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002246748 RMS 0.000952981 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 3 4 5 DE= -6.05D-04 DEPred=-4.63D-04 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 9.48D-02 DXNew= 1.2431D+00 2.8434D-01 Trust test= 1.31D+00 RLast= 9.48D-02 DXMaxT set to 7.39D-01 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01723 0.05430 0.10339 0.11108 0.11965 Eigenvalues --- 0.12776 0.14228 0.14389 0.14470 0.14858 Eigenvalues --- 0.16975 0.17088 0.17169 0.17251 0.18199 Eigenvalues --- 0.18379 0.19621 0.24745 RFO step: Lambda=-1.94891813D-04 EMin= 1.72294712D-02 Quartic linear search produced a step of 0.43723. Iteration 1 RMS(Cart)= 0.02054431 RMS(Int)= 0.00020533 Iteration 2 RMS(Cart)= 0.00020831 RMS(Int)= 0.00008896 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00008896 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.32330 0.00122 0.00771 0.00588 0.01358 4.33688 R2 3.94937 0.00087 0.00551 0.00102 0.00653 3.95590 R3 4.71823 -0.00122 -0.00156 -0.01064 -0.01219 4.70604 R4 3.95300 0.00067 0.00476 -0.00013 0.00464 3.95764 R5 4.36014 0.00011 0.00246 0.00026 0.00271 4.36285 R6 3.95237 0.00121 0.00140 0.00563 0.00703 3.95940 R7 4.71085 -0.00127 -0.00511 -0.00931 -0.01441 4.69644 R8 4.29127 0.00101 -0.01095 0.02135 0.01039 4.30166 A1 1.93706 -0.00101 -0.00548 -0.00685 -0.01245 1.92461 A2 1.57978 0.00101 -0.00751 0.00600 -0.00156 1.57822 A3 1.92068 -0.00065 -0.00241 -0.00214 -0.00456 1.91612 A4 1.93297 -0.00057 -0.00354 -0.00366 -0.00737 1.92560 A5 2.10190 0.00142 0.01409 0.00605 0.02013 2.12203 A6 1.92130 -0.00037 -0.00100 0.00029 -0.00074 1.92057 A7 1.92312 -0.00076 -0.00104 -0.00421 -0.00521 1.91791 A8 1.57362 0.00124 -0.00550 0.00683 0.00126 1.57488 A9 1.91609 -0.00021 -0.00150 0.00007 -0.00173 1.91436 A10 1.90202 0.00026 0.00440 0.00428 0.00869 1.91070 A11 2.09558 0.00155 0.01348 0.00735 0.02086 2.11644 A12 1.98316 -0.00225 -0.01486 -0.01480 -0.02971 1.95346 A13 1.64665 -0.00163 0.00522 -0.00972 -0.00447 1.64218 A14 1.48306 -0.00062 0.00783 -0.00309 0.00481 1.48787 D1 -1.97304 0.00055 0.01023 0.00369 0.01378 -1.95926 D2 -0.00927 0.00018 0.00211 0.00108 0.00315 -0.00612 D3 1.93925 0.00008 -0.00240 0.00344 0.00106 1.94031 D4 0.00859 -0.00016 -0.00194 -0.00098 -0.00290 0.00569 D5 1.97610 -0.00093 -0.01175 -0.00653 -0.01819 1.95792 D6 -1.93936 0.00020 0.00384 -0.00110 0.00273 -1.93664 D7 1.93501 0.00048 0.00031 0.00561 0.00593 1.94094 D8 0.00929 -0.00018 -0.00210 -0.00109 -0.00316 0.00613 D9 -2.00261 0.00178 0.01649 0.01211 0.02858 -1.97403 D10 -0.00852 0.00016 0.00191 0.00096 0.00286 -0.00565 D11 -1.95390 0.00047 0.00441 0.00232 0.00674 -1.94716 D12 1.94202 0.00012 -0.00543 0.00163 -0.00351 1.93851 Item Value Threshold Converged? Maximum Force 0.002247 0.000450 NO RMS Force 0.000953 0.000300 NO Maximum Displacement 0.071101 0.001800 NO RMS Displacement 0.020626 0.001200 NO Predicted change in Energy=-1.615122D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -4.153056 2.846644 -1.652085 2 13 0 -2.192418 1.553917 0.764047 3 17 0 -3.200518 0.813560 -1.176519 4 17 0 -6.235421 2.732147 -1.470833 5 17 0 -3.100468 0.657309 2.425824 6 35 0 -3.156897 3.817415 0.413589 7 35 0 0.069128 1.544248 0.505128 8 17 0 -3.243483 3.676800 -3.346066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.369412 0.000000 3 Cl 2.294978 2.308720 0.000000 4 Cl 2.093372 4.767472 3.602532 0.000000 5 Cl 4.746627 2.095224 3.607118 5.414501 0.000000 6 Br 2.490329 2.485250 3.399043 3.769106 3.746804 7 Br 4.916975 2.276340 3.748656 6.712888 3.810784 8 Cl 2.094290 4.743880 3.592621 3.655210 6.515557 6 7 8 6 Br 0.000000 7 Br 3.947519 0.000000 8 Cl 3.763280 5.509343 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 -1.996929 -0.243163 0.246129 2 13 0 1.285433 0.515692 0.189772 3 17 0 -0.311243 0.018185 1.781408 4 17 0 -3.412018 1.285204 0.455477 5 17 0 1.857927 2.524153 0.357988 6 35 0 -0.418108 0.287242 -1.605284 7 35 0 2.833533 -1.151241 0.109508 8 17 0 -2.563516 -2.257125 0.151331 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5565520 0.2673371 0.2363314 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 789.6118253267 Hartrees. Warning! Br atom 6 may be hypervalent but has no d functions. Warning! Br atom 7 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= 688 LenP2D= 4107. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.94D-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= 0.999955 0.009359 0.001218 -0.000023 Ang= 1.08 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41103353 A.U. after 10 cycles NFock= 10 Conv=0.56D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 688 LenP2D= 4107. 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 0.000495796 0.000886936 0.000476759 2 13 -0.000643307 0.000163782 -0.000298506 3 17 0.000056439 -0.001355576 -0.000018447 4 17 0.000337946 -0.000129834 0.000085004 5 17 0.000103251 -0.000088947 -0.000378384 6 35 0.000185256 0.000404554 -0.000196181 7 35 -0.000335738 0.000340517 0.000007259 8 17 -0.000199643 -0.000221432 0.000322496 ------------------------------------------------------------------- Cartesian Forces: Max 0.001355576 RMS 0.000437263 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001423261 RMS 0.000534208 Search for a local minimum. Step number 6 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 DE= -1.96D-04 DEPred=-1.62D-04 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 6.60D-02 DXNew= 1.2431D+00 1.9789D-01 Trust test= 1.22D+00 RLast= 6.60D-02 DXMaxT set to 7.39D-01 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.01725 0.04683 0.09074 0.11327 0.12144 Eigenvalues --- 0.12793 0.14251 0.14356 0.14393 0.15063 Eigenvalues --- 0.17061 0.17089 0.17200 0.17290 0.18287 Eigenvalues --- 0.18474 0.19685 0.25350 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-2.52194724D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.28011 -0.28011 Iteration 1 RMS(Cart)= 0.01102671 RMS(Int)= 0.00003397 Iteration 2 RMS(Cart)= 0.00003378 RMS(Int)= 0.00000759 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000759 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.33688 0.00053 0.00380 0.00218 0.00598 4.34286 R2 3.95590 -0.00032 0.00183 -0.00150 0.00033 3.95623 R3 4.70604 -0.00049 -0.00342 -0.00561 -0.00903 4.69701 R4 3.95764 -0.00044 0.00130 -0.00217 -0.00087 3.95676 R5 4.36285 -0.00024 0.00076 -0.00224 -0.00147 4.36138 R6 3.95940 -0.00031 0.00197 -0.00228 -0.00032 3.95908 R7 4.69644 -0.00014 -0.00404 -0.00270 -0.00674 4.68970 R8 4.30166 -0.00034 0.00291 -0.00667 -0.00376 4.29790 A1 1.92461 -0.00050 -0.00349 -0.00282 -0.00631 1.91830 A2 1.57822 0.00119 -0.00044 0.00590 0.00545 1.58367 A3 1.91612 -0.00026 -0.00128 -0.00052 -0.00180 1.91432 A4 1.92560 -0.00024 -0.00206 -0.00113 -0.00320 1.92241 A5 2.12203 0.00016 0.00564 -0.00035 0.00529 2.12732 A6 1.92057 -0.00010 -0.00021 0.00057 0.00036 1.92093 A7 1.91791 -0.00054 -0.00146 -0.00275 -0.00422 1.91369 A8 1.57488 0.00127 0.00035 0.00614 0.00650 1.58138 A9 1.91436 -0.00003 -0.00048 0.00089 0.00041 1.91476 A10 1.91070 0.00019 0.00243 0.00247 0.00492 1.91562 A11 2.11644 0.00024 0.00584 -0.00004 0.00581 2.12225 A12 1.95346 -0.00088 -0.00832 -0.00512 -0.01345 1.94001 A13 1.64218 -0.00142 -0.00125 -0.00735 -0.00859 1.63359 A14 1.48787 -0.00104 0.00135 -0.00469 -0.00335 1.48453 D1 -1.95926 -0.00010 0.00386 -0.00032 0.00354 -1.95573 D2 -0.00612 0.00003 0.00088 0.00039 0.00127 -0.00485 D3 1.94031 0.00035 0.00030 0.00322 0.00351 1.94382 D4 0.00569 -0.00003 -0.00081 -0.00036 -0.00117 0.00451 D5 1.95792 -0.00013 -0.00509 -0.00120 -0.00629 1.95162 D6 -1.93664 -0.00021 0.00076 -0.00221 -0.00145 -1.93809 D7 1.94094 0.00059 0.00166 0.00425 0.00590 1.94683 D8 0.00613 -0.00003 -0.00088 -0.00040 -0.00128 0.00485 D9 -1.97403 0.00042 0.00801 0.00256 0.01055 -1.96348 D10 -0.00565 0.00003 0.00080 0.00035 0.00116 -0.00450 D11 -1.94716 0.00010 0.00189 0.00060 0.00246 -1.94469 D12 1.93851 0.00041 -0.00098 0.00316 0.00219 1.94069 Item Value Threshold Converged? Maximum Force 0.001423 0.000450 NO RMS Force 0.000534 0.000300 NO Maximum Displacement 0.034138 0.001800 NO RMS Displacement 0.011035 0.001200 NO Predicted change in Energy=-3.688672D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -4.146968 2.847366 -1.648438 2 13 0 -2.199069 1.553394 0.760934 3 17 0 -3.203715 0.805312 -1.177531 4 17 0 -6.228553 2.732410 -1.456795 5 17 0 -3.108795 0.651918 2.418946 6 35 0 -3.150055 3.818741 0.410826 7 35 0 0.060216 1.562313 0.499730 8 17 0 -3.236196 3.670587 -3.344585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.357640 0.000000 3 Cl 2.298144 2.307940 0.000000 4 Cl 2.093547 4.748173 3.597408 0.000000 5 Cl 4.737236 2.095057 3.600998 5.392838 0.000000 6 Br 2.485553 2.481682 3.406833 3.761020 3.750068 7 Br 4.895548 2.274352 3.746932 6.689225 3.815081 8 Cl 2.093827 4.734282 3.592629 3.660345 6.507448 6 7 8 6 Br 0.000000 7 Br 3.924947 0.000000 8 Cl 3.759320 5.485427 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 -1.989503 -0.241766 0.243947 2 13 0 1.279918 0.521008 0.190960 3 17 0 -0.312750 0.039097 1.790259 4 17 0 -3.398469 1.295116 0.433019 5 17 0 1.850196 2.530830 0.347998 6 35 0 -0.411124 0.266902 -1.607526 7 35 0 2.818948 -1.151700 0.112770 8 17 0 -2.553637 -2.256937 0.173586 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5550669 0.2691988 0.2377436 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 790.3117168928 Hartrees. Warning! Br atom 6 may be hypervalent but has no d functions. Warning! Br atom 7 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= 692 LenP2D= 4112. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.85D-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= 0.999990 0.004452 0.000457 0.000179 Ang= 0.51 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41108158 A.U. after 9 cycles NFock= 9 Conv=0.68D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 692 LenP2D= 4112. 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 0.000214698 0.000234772 0.000198279 2 13 -0.000690148 -0.000290717 -0.000276860 3 17 0.000017693 -0.000548326 0.000140793 4 17 0.000286066 0.000001105 -0.000098775 5 17 0.000167520 -0.000021444 -0.000265840 6 35 -0.000051256 0.000692965 0.000011447 7 35 0.000312796 0.000063007 0.000086085 8 17 -0.000257368 -0.000131361 0.000204872 ------------------------------------------------------------------- Cartesian Forces: Max 0.000692965 RMS 0.000289196 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000598029 RMS 0.000279215 Search for a local minimum. Step number 7 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 DE= -4.80D-05 DEPred=-3.69D-05 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 3.01D-02 DXNew= 1.2431D+00 9.0223D-02 Trust test= 1.30D+00 RLast= 3.01D-02 DXMaxT set to 7.39D-01 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.01723 0.04593 0.07819 0.11818 0.12072 Eigenvalues --- 0.12977 0.14326 0.14424 0.14439 0.14521 Eigenvalues --- 0.17026 0.17090 0.17185 0.17269 0.18285 Eigenvalues --- 0.18787 0.20085 0.22301 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-7.22517928D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.52874 -0.63670 0.10796 Iteration 1 RMS(Cart)= 0.00512013 RMS(Int)= 0.00001344 Iteration 2 RMS(Cart)= 0.00000868 RMS(Int)= 0.00001035 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34286 0.00020 0.00170 0.00069 0.00239 4.34526 R2 3.95623 -0.00029 -0.00053 0.00013 -0.00040 3.95583 R3 4.69701 -0.00006 -0.00346 -0.00038 -0.00384 4.69318 R4 3.95676 -0.00033 -0.00096 -0.00002 -0.00099 3.95577 R5 4.36138 -0.00026 -0.00107 -0.00163 -0.00270 4.35868 R6 3.95908 -0.00027 -0.00093 0.00020 -0.00072 3.95836 R7 4.68970 0.00039 -0.00201 0.00300 0.00099 4.69069 R8 4.29790 0.00030 -0.00311 0.00624 0.00313 4.30103 A1 1.91830 -0.00018 -0.00199 -0.00062 -0.00261 1.91568 A2 1.58367 0.00060 0.00305 0.00210 0.00515 1.58882 A3 1.91432 -0.00004 -0.00046 0.00013 -0.00034 1.91398 A4 1.92241 -0.00003 -0.00089 0.00023 -0.00065 1.92176 A5 2.12732 -0.00017 0.00062 -0.00138 -0.00077 2.12655 A6 1.92093 0.00003 0.00027 0.00052 0.00079 1.92172 A7 1.91369 -0.00029 -0.00167 -0.00127 -0.00296 1.91073 A8 1.58138 0.00059 0.00330 0.00181 0.00511 1.58649 A9 1.91476 0.00013 0.00040 0.00136 0.00180 1.91656 A10 1.91562 0.00012 0.00166 0.00087 0.00254 1.91816 A11 2.12225 -0.00013 0.00082 -0.00122 -0.00040 2.12185 A12 1.94001 -0.00023 -0.00390 -0.00072 -0.00463 1.93538 A13 1.63359 -0.00060 -0.00406 -0.00172 -0.00577 1.62782 A14 1.48453 -0.00059 -0.00229 -0.00219 -0.00449 1.48004 D1 -1.95573 -0.00019 0.00038 -0.00072 -0.00032 -1.95605 D2 -0.00485 -0.00002 0.00033 0.00026 0.00059 -0.00425 D3 1.94382 0.00025 0.00174 0.00166 0.00340 1.94722 D4 0.00451 0.00002 -0.00031 -0.00024 -0.00055 0.00396 D5 1.95162 0.00006 -0.00136 -0.00004 -0.00141 1.95021 D6 -1.93809 -0.00018 -0.00106 -0.00130 -0.00236 -1.94045 D7 1.94683 0.00033 0.00248 0.00118 0.00365 1.95048 D8 0.00485 0.00002 -0.00033 -0.00026 -0.00060 0.00426 D9 -1.96348 0.00001 0.00249 -0.00042 0.00207 -1.96141 D10 -0.00450 -0.00002 0.00030 0.00024 0.00054 -0.00395 D11 -1.94469 0.00005 0.00058 0.00077 0.00133 -1.94336 D12 1.94069 0.00033 0.00153 0.00236 0.00387 1.94456 Item Value Threshold Converged? Maximum Force 0.000598 0.000450 NO RMS Force 0.000279 0.000300 YES Maximum Displacement 0.011240 0.001800 NO RMS Displacement 0.005123 0.001200 NO Predicted change in Energy=-1.044395D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -4.143484 2.847264 -1.645004 2 13 0 -2.202731 1.554153 0.757736 3 17 0 -3.205169 0.800605 -1.178054 4 17 0 -6.224676 2.732445 -1.451319 5 17 0 -3.112463 0.649100 2.413309 6 35 0 -3.147259 3.823143 0.410009 7 35 0 0.058628 1.568261 0.500316 8 17 0 -3.235979 3.667071 -3.343908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.348404 0.000000 3 Cl 2.299411 2.306512 0.000000 4 Cl 2.093336 4.737545 3.595011 0.000000 5 Cl 4.729147 2.094673 3.595752 5.381593 0.000000 6 Br 2.483522 2.482208 3.414825 3.758279 3.753527 7 Br 4.888353 2.276007 3.749479 6.681625 3.815785 8 Cl 2.093305 4.728160 3.592840 3.658925 6.501457 6 7 8 6 Br 0.000000 7 Br 3.920505 0.000000 8 Cl 3.758207 5.480647 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 -1.984597 -0.241123 0.243471 2 13 0 1.275074 0.522835 0.191268 3 17 0 -0.312968 0.048964 1.795501 4 17 0 -3.392975 1.296998 0.424343 5 17 0 1.844166 2.532909 0.344219 6 35 0 -0.410177 0.256596 -1.611619 7 35 0 2.816851 -1.149655 0.114390 8 17 0 -2.550564 -2.255646 0.186019 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5543742 0.2696230 0.2382899 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 790.7157250206 Hartrees. Warning! Br atom 6 may be hypervalent but has no d functions. Warning! Br atom 7 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= 694 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 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.002154 0.000058 -0.000212 Ang= 0.25 deg. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.41109534 A.U. after 7 cycles NFock= 7 Conv=0.88D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 694 LenP2D= 4116. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000042465 0.000072413 -0.000046133 2 13 -0.000007573 -0.000406976 -0.000171513 3 17 0.000042444 -0.000009507 0.000233034 4 17 0.000148274 0.000012683 -0.000074081 5 17 0.000096883 0.000015394 -0.000117179 6 35 -0.000046163 0.000358140 -0.000011366 7 35 -0.000062517 0.000014513 0.000101611 8 17 -0.000128884 -0.000056658 0.000085627 ------------------------------------------------------------------- Cartesian Forces: Max 0.000406976 RMS 0.000141949 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000321185 RMS 0.000103826 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 Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 DE= -1.38D-05 DEPred=-1.04D-05 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 1.58D-02 DXNew= 1.2431D+00 4.7413D-02 Trust test= 1.32D+00 RLast= 1.58D-02 DXMaxT set to 7.39D-01 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.01711 0.04333 0.07685 0.11788 0.11895 Eigenvalues --- 0.12545 0.13190 0.14412 0.14492 0.14502 Eigenvalues --- 0.16882 0.17093 0.17159 0.17286 0.18263 Eigenvalues --- 0.19226 0.19882 0.22220 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-1.05995962D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.21033 -0.17080 -0.09738 0.05785 Iteration 1 RMS(Cart)= 0.00165337 RMS(Int)= 0.00000266 Iteration 2 RMS(Cart)= 0.00000130 RMS(Int)= 0.00000238 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000238 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34526 0.00006 -0.00005 0.00082 0.00077 4.34603 R2 3.95583 -0.00015 -0.00045 -0.00043 -0.00087 3.95496 R3 4.69318 0.00005 -0.00046 0.00031 -0.00015 4.69303 R4 3.95577 -0.00015 -0.00051 -0.00041 -0.00092 3.95485 R5 4.35868 -0.00022 -0.00078 -0.00107 -0.00185 4.35682 R6 3.95836 -0.00014 -0.00057 -0.00027 -0.00084 3.95752 R7 4.69069 0.00032 0.00078 0.00221 0.00299 4.69368 R8 4.30103 -0.00007 -0.00009 -0.00035 -0.00044 4.30059 A1 1.91568 -0.00002 -0.00008 -0.00046 -0.00054 1.91515 A2 1.58882 0.00004 0.00139 -0.00037 0.00102 1.58984 A3 1.91398 0.00003 0.00012 0.00000 0.00012 1.91410 A4 1.92176 0.00006 0.00016 0.00022 0.00039 1.92214 A5 2.12655 -0.00012 -0.00112 0.00015 -0.00097 2.12558 A6 1.92172 0.00006 0.00022 0.00031 0.00053 1.92225 A7 1.91073 -0.00005 -0.00049 -0.00034 -0.00083 1.90990 A8 1.58649 0.00003 0.00126 -0.00040 0.00086 1.58735 A9 1.91656 0.00016 0.00049 0.00100 0.00151 1.91807 A10 1.91816 0.00007 0.00023 0.00064 0.00087 1.91903 A11 2.12185 -0.00011 -0.00106 0.00020 -0.00086 2.12099 A12 1.93538 -0.00005 0.00021 -0.00126 -0.00105 1.93433 A13 1.62782 0.00002 -0.00130 0.00071 -0.00059 1.62723 A14 1.48004 -0.00009 -0.00135 0.00007 -0.00129 1.47875 D1 -1.95605 -0.00008 -0.00073 0.00047 -0.00025 -1.95630 D2 -0.00425 -0.00001 -0.00001 0.00048 0.00047 -0.00378 D3 1.94722 0.00008 0.00079 0.00067 0.00147 1.94869 D4 0.00396 0.00001 0.00001 -0.00045 -0.00044 0.00352 D5 1.95021 0.00001 0.00051 -0.00106 -0.00055 1.94966 D6 -1.94045 -0.00005 -0.00071 -0.00036 -0.00107 -1.94152 D7 1.95048 0.00009 0.00066 0.00000 0.00066 1.95114 D8 0.00426 0.00001 0.00001 -0.00048 -0.00048 0.00378 D9 -1.96141 0.00002 -0.00080 0.00086 0.00006 -1.96135 D10 -0.00395 -0.00001 -0.00001 0.00045 0.00044 -0.00351 D11 -1.94336 0.00003 -0.00001 0.00087 0.00086 -1.94251 D12 1.94456 0.00017 0.00110 0.00116 0.00225 1.94681 Item Value Threshold Converged? Maximum Force 0.000321 0.000450 YES RMS Force 0.000104 0.000300 YES Maximum Displacement 0.004180 0.001800 NO RMS Displacement 0.001654 0.001200 NO Predicted change in Energy=-1.592171D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -4.142951 2.847629 -1.644303 2 13 0 -2.203057 1.553838 0.756884 3 17 0 -3.205254 0.800127 -1.177797 4 17 0 -6.223646 2.732481 -1.450472 5 17 0 -3.112838 0.647765 2.411308 6 35 0 -3.146026 3.825249 0.409446 7 35 0 0.058406 1.568892 0.502528 8 17 0 -3.237767 3.666060 -3.344508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.347056 0.000000 3 Cl 2.299820 2.305530 0.000000 4 Cl 2.092874 4.735689 3.594306 0.000000 5 Cl 4.727423 2.094228 3.593527 5.379267 0.000000 6 Br 2.483443 2.483789 3.416755 3.758349 3.755657 7 Br 4.888298 2.275773 3.750463 6.680744 3.814277 8 Cl 2.092817 4.727951 3.592947 3.657105 6.500395 6 7 8 6 Br 0.000000 7 Br 3.920229 0.000000 8 Cl 3.758448 5.482934 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 -1.984079 -0.240234 0.243388 2 13 0 1.274475 0.522601 0.191563 3 17 0 -0.312929 0.052325 1.796075 4 17 0 -3.391563 1.298355 0.421865 5 17 0 1.843663 2.532318 0.342740 6 35 0 -0.410200 0.252309 -1.613435 7 35 0 2.817378 -1.148559 0.115293 8 17 0 -2.552488 -2.253704 0.191122 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5544676 0.2695379 0.2383556 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 790.8346755374 Hartrees. Warning! Br atom 6 may be hypervalent but has no d functions. Warning! Br atom 7 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= 694 LenP2D= 4116. 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= 1.000000 0.000846 -0.000007 0.000056 Ang= 0.10 deg. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.41109770 A.U. after 7 cycles NFock= 7 Conv=0.53D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 694 LenP2D= 4116. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000014646 0.000053108 0.000020321 2 13 0.000025325 -0.000249079 -0.000160231 3 17 0.000043379 0.000071126 0.000184157 4 17 -0.000019504 -0.000001686 -0.000028615 5 17 0.000007771 -0.000010639 0.000013743 6 35 -0.000023053 0.000117408 -0.000052073 7 35 -0.000001026 0.000015688 0.000056328 8 17 -0.000018246 0.000004074 -0.000033630 ------------------------------------------------------------------- Cartesian Forces: Max 0.000249079 RMS 0.000080662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000159467 RMS 0.000059211 Search for a local minimum. Step number 9 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 3 4 5 6 7 8 9 DE= -2.37D-06 DEPred=-1.59D-06 R= 1.49D+00 TightC=F SS= 1.41D+00 RLast= 6.10D-03 DXNew= 1.2431D+00 1.8314D-02 Trust test= 1.49D+00 RLast= 6.10D-03 DXMaxT set to 7.39D-01 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.01632 0.04164 0.06241 0.09061 0.11961 Eigenvalues --- 0.12582 0.13384 0.14503 0.14512 0.14582 Eigenvalues --- 0.16719 0.17089 0.17159 0.17298 0.18200 Eigenvalues --- 0.18718 0.19442 0.27220 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-3.75881214D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.14978 -1.27638 0.02104 0.16765 -0.06209 Iteration 1 RMS(Cart)= 0.00183208 RMS(Int)= 0.00000340 Iteration 2 RMS(Cart)= 0.00000160 RMS(Int)= 0.00000308 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000308 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34603 0.00004 0.00080 0.00016 0.00096 4.34699 R2 3.95496 0.00002 -0.00058 0.00049 -0.00009 3.95486 R3 4.69303 0.00000 0.00051 -0.00070 -0.00019 4.69284 R4 3.95485 0.00002 -0.00055 0.00043 -0.00012 3.95473 R5 4.35682 -0.00015 -0.00147 -0.00077 -0.00224 4.35458 R6 3.95752 0.00001 -0.00041 0.00026 -0.00015 3.95737 R7 4.69368 0.00016 0.00313 0.00022 0.00334 4.69703 R8 4.30059 -0.00001 0.00014 -0.00022 -0.00008 4.30051 A1 1.91515 0.00000 -0.00039 -0.00006 -0.00045 1.91469 A2 1.58984 -0.00008 -0.00015 0.00001 -0.00014 1.58970 A3 1.91410 0.00003 0.00009 0.00000 0.00010 1.91420 A4 1.92214 0.00006 0.00040 0.00029 0.00069 1.92283 A5 2.12558 -0.00006 -0.00033 -0.00033 -0.00066 2.12492 A6 1.92225 0.00005 0.00043 0.00018 0.00061 1.92286 A7 1.90990 0.00001 -0.00046 0.00010 -0.00035 1.90955 A8 1.58735 -0.00007 -0.00027 0.00000 -0.00027 1.58707 A9 1.91807 0.00012 0.00135 0.00061 0.00196 1.92002 A10 1.91903 0.00002 0.00070 -0.00013 0.00057 1.91960 A11 2.12099 -0.00006 -0.00026 -0.00033 -0.00058 2.12040 A12 1.93433 -0.00003 -0.00105 -0.00015 -0.00119 1.93314 A13 1.62723 0.00011 0.00068 0.00002 0.00070 1.62793 A14 1.47875 0.00004 -0.00026 -0.00002 -0.00028 1.47847 D1 -1.95630 -0.00003 0.00023 0.00005 0.00027 -1.95603 D2 -0.00378 0.00000 0.00053 0.00035 0.00088 -0.00290 D3 1.94869 0.00002 0.00095 0.00055 0.00150 1.95019 D4 0.00352 0.00000 -0.00050 -0.00033 -0.00083 0.00269 D5 1.94966 -0.00002 -0.00092 -0.00034 -0.00126 1.94841 D6 -1.94152 0.00000 -0.00061 -0.00037 -0.00097 -1.94250 D7 1.95114 0.00000 0.00004 -0.00048 -0.00044 1.95071 D8 0.00378 0.00000 -0.00053 -0.00035 -0.00089 0.00289 D9 -1.96135 0.00004 0.00047 -0.00029 0.00018 -1.96117 D10 -0.00351 0.00000 0.00049 0.00033 0.00082 -0.00269 D11 -1.94251 0.00001 0.00098 0.00024 0.00121 -1.94129 D12 1.94681 0.00010 0.00165 0.00097 0.00263 1.94944 Item Value Threshold Converged? Maximum Force 0.000159 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.006031 0.001800 NO RMS Displacement 0.001832 0.001200 NO Predicted change in Energy=-5.719474D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -4.143049 2.848477 -1.644228 2 13 0 -2.202740 1.552729 0.756427 3 17 0 -3.204965 0.800641 -1.177460 4 17 0 -6.223572 2.732385 -1.449651 5 17 0 -3.113465 0.646405 2.410096 6 35 0 -3.144320 3.826546 0.408312 7 35 0 0.059078 1.569175 0.505720 8 17 0 -3.240102 3.665683 -3.346130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.347672 0.000000 3 Cl 2.300328 2.304346 0.000000 4 Cl 2.092824 4.735553 3.594122 0.000000 5 Cl 4.727230 2.094150 3.592035 5.377892 0.000000 6 Br 2.483344 2.485559 3.416790 3.759123 3.757843 7 Br 4.890476 2.275730 3.752028 6.681933 3.813552 8 Cl 2.092752 4.729871 3.593443 3.656333 6.501247 6 7 8 6 Br 0.000000 7 Br 3.920073 0.000000 8 Cl 3.759108 5.487867 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 -1.984782 -0.239216 0.242997 2 13 0 1.274706 0.522408 0.192250 3 17 0 -0.313255 0.055770 1.795572 4 17 0 -3.390933 1.300828 0.418823 5 17 0 1.843454 2.532396 0.340358 6 35 0 -0.409917 0.247161 -1.614484 7 35 0 2.818948 -1.147481 0.116521 8 17 0 -2.556034 -2.251955 0.196453 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5546415 0.2693386 0.2382667 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 790.8194259678 Hartrees. Warning! Br atom 6 may be hypervalent but has no d functions. Warning! Br atom 7 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= 694 LenP2D= 4116. 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= 1.000000 0.000993 0.000034 0.000084 Ang= 0.11 deg. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.41109898 A.U. after 7 cycles NFock= 7 Conv=0.52D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 694 LenP2D= 4116. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000000904 0.000066313 0.000062200 2 13 0.000015331 -0.000060152 -0.000087244 3 17 0.000036197 0.000035890 0.000074991 4 17 -0.000037715 -0.000003493 -0.000006162 5 17 -0.000016272 0.000001127 0.000037379 6 35 -0.000009677 -0.000046532 -0.000062591 7 35 -0.000000754 -0.000000004 0.000018844 8 17 0.000013794 0.000006850 -0.000037416 ------------------------------------------------------------------- Cartesian Forces: Max 0.000087244 RMS 0.000040445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000062088 RMS 0.000031886 Search for a local minimum. Step number 10 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 3 4 5 6 7 8 9 10 DE= -1.28D-06 DEPred=-5.72D-07 R= 2.23D+00 TightC=F SS= 1.41D+00 RLast= 6.46D-03 DXNew= 1.2431D+00 1.9391D-02 Trust test= 2.23D+00 RLast= 6.46D-03 DXMaxT set to 7.39D-01 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.01384 0.03883 0.05538 0.08017 0.12031 Eigenvalues --- 0.12738 0.13518 0.14500 0.14513 0.15001 Eigenvalues --- 0.16542 0.17082 0.17134 0.17336 0.18029 Eigenvalues --- 0.18562 0.19489 0.25825 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-9.92914925D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.67413 -0.96529 0.28046 0.02382 -0.01312 Iteration 1 RMS(Cart)= 0.00114851 RMS(Int)= 0.00000064 Iteration 2 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34699 0.00003 0.00048 0.00013 0.00061 4.34760 R2 3.95486 0.00004 0.00020 -0.00002 0.00018 3.95504 R3 4.69284 -0.00006 -0.00016 -0.00059 -0.00075 4.69209 R4 3.95473 0.00004 0.00018 -0.00002 0.00017 3.95490 R5 4.35458 -0.00006 -0.00096 -0.00029 -0.00125 4.35334 R6 3.95737 0.00004 0.00015 0.00002 0.00017 3.95754 R7 4.69703 0.00001 0.00129 -0.00013 0.00116 4.69818 R8 4.30051 0.00000 -0.00001 -0.00008 -0.00009 4.30042 A1 1.91469 0.00000 -0.00020 -0.00001 -0.00021 1.91448 A2 1.58970 -0.00006 -0.00038 0.00001 -0.00037 1.58933 A3 1.91420 0.00000 0.00001 -0.00007 -0.00006 1.91414 A4 1.92283 0.00003 0.00032 0.00019 0.00051 1.92335 A5 2.12492 -0.00001 -0.00008 -0.00016 -0.00024 2.12468 A6 1.92286 0.00002 0.00025 0.00009 0.00034 1.92320 A7 1.90955 0.00003 -0.00002 0.00014 0.00013 1.90968 A8 1.58707 -0.00006 -0.00040 -0.00001 -0.00041 1.58666 A9 1.92002 0.00005 0.00087 0.00016 0.00103 1.92106 A10 1.91960 -0.00001 0.00017 -0.00022 -0.00005 1.91955 A11 2.12040 -0.00002 -0.00006 -0.00017 -0.00023 2.12017 A12 1.93314 0.00000 -0.00062 0.00014 -0.00048 1.93265 A13 1.62793 0.00006 0.00059 -0.00006 0.00053 1.62846 A14 1.47847 0.00006 0.00019 0.00006 0.00025 1.47872 D1 -1.95603 -0.00001 0.00031 0.00009 0.00039 -1.95564 D2 -0.00290 0.00000 0.00047 0.00030 0.00076 -0.00213 D3 1.95019 0.00000 0.00060 0.00038 0.00097 1.95117 D4 0.00269 0.00000 -0.00044 -0.00028 -0.00071 0.00198 D5 1.94841 -0.00002 -0.00075 -0.00025 -0.00101 1.94740 D6 -1.94250 0.00001 -0.00034 -0.00021 -0.00055 -1.94305 D7 1.95071 -0.00004 -0.00045 -0.00051 -0.00096 1.94975 D8 0.00289 0.00000 -0.00047 -0.00030 -0.00076 0.00213 D9 -1.96117 0.00001 0.00022 -0.00047 -0.00025 -1.96143 D10 -0.00269 0.00000 0.00044 0.00027 0.00071 -0.00198 D11 -1.94129 -0.00001 0.00059 0.00016 0.00074 -1.94055 D12 1.94944 0.00003 0.00110 0.00047 0.00157 1.95101 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.003795 0.001800 NO RMS Displacement 0.001148 0.001200 YES Predicted change in Energy=-1.683421D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -4.143230 2.849066 -1.644216 2 13 0 -2.202410 1.551997 0.756145 3 17 0 -3.204401 0.801182 -1.177571 4 17 0 -6.223734 2.732043 -1.448978 5 17 0 -3.114143 0.646208 2.409663 6 35 0 -3.143236 3.826704 0.407431 7 35 0 0.059609 1.568980 0.507728 8 17 0 -3.241589 3.665862 -3.347116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.348268 0.000000 3 Cl 2.300649 2.303686 0.000000 4 Cl 2.092919 4.735623 3.594198 0.000000 5 Cl 4.727106 2.094239 3.591715 5.376744 0.000000 6 Br 2.482945 2.486170 3.416102 3.759522 3.758368 7 Br 4.892171 2.275682 3.752801 6.682950 3.813341 8 Cl 2.092841 4.731286 3.593703 3.656247 6.501927 6 7 8 6 Br 0.000000 7 Br 3.919897 0.000000 8 Cl 3.759278 5.491325 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 -1.985384 -0.238691 0.242545 2 13 0 1.274904 0.522195 0.192744 3 17 0 -0.313477 0.056862 1.795079 4 17 0 -3.390593 1.302456 0.417360 5 17 0 1.842940 2.532629 0.338764 6 35 0 -0.409645 0.244421 -1.614514 7 35 0 2.820147 -1.146710 0.117187 8 17 0 -2.558361 -2.251091 0.198661 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5548196 0.2692275 0.2381920 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 790.7954790500 Hartrees. Warning! Br atom 6 may be hypervalent but has no d functions. Warning! Br atom 7 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 0.000485 0.000031 0.000032 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.41109933 A.U. after 7 cycles NFock= 7 Conv=0.25D-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 -0.000009988 0.000060610 0.000042281 2 13 -0.000009640 0.000004744 -0.000018738 3 17 0.000025948 -0.000013121 0.000009128 4 17 -0.000005033 0.000000406 -0.000001024 5 17 -0.000007262 0.000012803 0.000013007 6 35 -0.000004826 -0.000049079 -0.000035496 7 35 0.000003905 -0.000011167 0.000000336 8 17 0.000006897 -0.000005196 -0.000009494 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060610 RMS 0.000021761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000044021 RMS 0.000014506 Search for a local minimum. Step number 11 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 3 4 5 6 7 8 9 10 11 DE= -3.51D-07 DEPred=-1.68D-07 R= 2.08D+00 Trust test= 2.08D+00 RLast= 3.88D-03 DXMaxT set to 7.39D-01 ITU= 0 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.01076 0.04132 0.05422 0.08889 0.11929 Eigenvalues --- 0.12458 0.13639 0.13789 0.14508 0.14555 Eigenvalues --- 0.16121 0.17081 0.17151 0.17382 0.18251 Eigenvalues --- 0.18424 0.19562 0.20836 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-2.29567674D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.21594 -1.83571 0.81585 -0.19027 -0.00581 Iteration 1 RMS(Cart)= 0.00083566 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34760 0.00003 0.00031 0.00016 0.00047 4.34807 R2 3.95504 0.00001 0.00010 -0.00005 0.00005 3.95510 R3 4.69209 -0.00004 -0.00085 -0.00004 -0.00090 4.69119 R4 3.95490 0.00001 0.00009 -0.00001 0.00008 3.95497 R5 4.35334 -0.00001 -0.00051 0.00000 -0.00051 4.35282 R6 3.95754 0.00001 0.00013 -0.00005 0.00008 3.95761 R7 4.69818 -0.00002 -0.00008 0.00010 0.00003 4.69821 R8 4.30042 0.00000 -0.00013 0.00015 0.00002 4.30044 A1 1.91448 0.00000 -0.00010 -0.00001 -0.00011 1.91437 A2 1.58933 -0.00002 -0.00013 -0.00001 -0.00014 1.58919 A3 1.91414 -0.00001 -0.00012 -0.00007 -0.00018 1.91396 A4 1.92335 0.00001 0.00027 0.00007 0.00033 1.92368 A5 2.12468 0.00000 -0.00008 -0.00001 -0.00009 2.12459 A6 1.92320 0.00001 0.00014 0.00003 0.00017 1.92338 A7 1.90968 0.00002 0.00019 0.00008 0.00027 1.90995 A8 1.58666 -0.00001 -0.00013 -0.00001 -0.00014 1.58652 A9 1.92106 0.00000 0.00035 -0.00006 0.00029 1.92134 A10 1.91955 -0.00002 -0.00023 -0.00010 -0.00033 1.91921 A11 2.12017 0.00000 -0.00009 -0.00002 -0.00011 2.12006 A12 1.93265 0.00001 -0.00008 0.00012 0.00004 1.93269 A13 1.62846 0.00001 0.00007 0.00000 0.00007 1.62853 A14 1.47872 0.00002 0.00019 0.00003 0.00022 1.47894 D1 -1.95564 0.00000 0.00026 0.00015 0.00041 -1.95523 D2 -0.00213 0.00000 0.00048 0.00021 0.00069 -0.00144 D3 1.95117 0.00000 0.00056 0.00023 0.00079 1.95196 D4 0.00198 0.00000 -0.00044 -0.00020 -0.00064 0.00134 D5 1.94740 -0.00001 -0.00056 -0.00021 -0.00077 1.94664 D6 -1.94305 0.00001 -0.00029 -0.00013 -0.00042 -1.94347 D7 1.94975 -0.00003 -0.00074 -0.00032 -0.00106 1.94869 D8 0.00213 0.00000 -0.00048 -0.00021 -0.00069 0.00144 D9 -1.96143 -0.00001 -0.00040 -0.00033 -0.00072 -1.96215 D10 -0.00198 0.00000 0.00044 0.00020 0.00064 -0.00134 D11 -1.94055 -0.00001 0.00033 0.00013 0.00046 -1.94009 D12 1.95101 0.00000 0.00075 0.00015 0.00090 1.95191 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.002172 0.001800 NO RMS Displacement 0.000836 0.001200 YES Predicted change in Energy=-2.829173D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -4.143313 2.849405 -1.644076 2 13 0 -2.202254 1.551731 0.755894 3 17 0 -3.203639 0.801489 -1.178038 4 17 0 -6.223745 2.731470 -1.448320 5 17 0 -3.114901 0.646734 2.409393 6 35 0 -3.142615 3.826597 0.406866 7 35 0 0.059931 1.568400 0.508877 8 17 0 -3.242597 3.666216 -3.347510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.348361 0.000000 3 Cl 2.300900 2.303416 0.000000 4 Cl 2.092947 4.735265 3.594291 0.000000 5 Cl 4.726521 2.094278 3.591863 5.375220 0.000000 6 Br 2.482471 2.486185 3.415688 3.759572 3.757979 7 Br 4.893203 2.275693 3.752962 6.683408 3.813264 8 Cl 2.092883 4.731943 3.593715 3.656216 6.501962 6 7 8 6 Br 0.000000 7 Br 3.919970 0.000000 8 Cl 3.759131 5.493564 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 -1.985638 -0.238516 0.242156 2 13 0 1.274843 0.521988 0.192971 3 17 0 -0.313460 0.056335 1.794903 4 17 0 -3.390135 1.303294 0.417192 5 17 0 1.841982 2.532793 0.337951 6 35 0 -0.409556 0.243324 -1.614309 7 35 0 2.821055 -1.146036 0.117451 8 17 0 -2.559687 -2.250669 0.198975 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5549578 0.2691797 0.2381594 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 790.7989847063 Hartrees. Warning! Br atom 6 may be hypervalent but has no d functions. Warning! Br atom 7 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 0.000133 0.000010 -0.000016 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.41109944 A.U. after 6 cycles NFock= 6 Conv=0.54D-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 -0.000013878 0.000029534 0.000003527 2 13 -0.000004649 0.000001065 0.000009025 3 17 0.000014154 -0.000023279 -0.000008530 4 17 0.000005296 0.000003916 0.000002785 5 17 -0.000002856 0.000009774 0.000001485 6 35 0.000000846 -0.000002478 -0.000004028 7 35 -0.000001216 -0.000011772 -0.000005349 8 17 0.000002302 -0.000006761 0.000001084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029534 RMS 0.000009995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021761 RMS 0.000006870 Search for a local minimum. Step number 12 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 3 4 5 6 7 8 9 10 11 12 DE= -1.06D-07 DEPred=-2.83D-08 R= 3.74D+00 Trust test= 3.74D+00 RLast= 2.81D-03 DXMaxT set to 7.39D-01 ITU= 0 0 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00723 0.04063 0.05879 0.07867 0.09377 Eigenvalues --- 0.12136 0.13179 0.13703 0.14506 0.14538 Eigenvalues --- 0.16204 0.17085 0.17166 0.17390 0.18176 Eigenvalues --- 0.18803 0.19181 0.22660 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 2.02481 -1.78344 1.07427 -0.40473 0.08909 Iteration 1 RMS(Cart)= 0.00058497 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34807 0.00002 0.00026 0.00010 0.00036 4.34843 R2 3.95510 0.00000 -0.00003 0.00000 -0.00003 3.95507 R3 4.69119 -0.00001 -0.00039 0.00004 -0.00036 4.69083 R4 3.95497 0.00000 0.00000 -0.00001 -0.00001 3.95497 R5 4.35282 0.00001 -0.00012 0.00000 -0.00012 4.35271 R6 3.95761 0.00000 -0.00002 0.00002 0.00000 3.95761 R7 4.69821 0.00000 -0.00006 0.00008 0.00002 4.69823 R8 4.30044 0.00000 0.00010 -0.00010 0.00001 4.30044 A1 1.91437 0.00000 -0.00005 -0.00002 -0.00007 1.91430 A2 1.58919 0.00000 0.00000 -0.00001 -0.00001 1.58918 A3 1.91396 -0.00001 -0.00012 -0.00003 -0.00015 1.91381 A4 1.92368 0.00000 0.00014 -0.00001 0.00012 1.92380 A5 2.12459 0.00000 -0.00003 0.00005 0.00002 2.12460 A6 1.92338 0.00000 0.00007 0.00001 0.00007 1.92345 A7 1.90995 0.00001 0.00015 0.00004 0.00019 1.91013 A8 1.58652 0.00001 0.00000 0.00001 0.00001 1.58653 A9 1.92134 -0.00001 -0.00001 -0.00006 -0.00007 1.92127 A10 1.91921 -0.00001 -0.00020 -0.00003 -0.00023 1.91898 A11 2.12006 0.00000 -0.00005 0.00004 -0.00001 2.12005 A12 1.93269 0.00001 0.00012 0.00000 0.00012 1.93281 A13 1.62853 -0.00001 -0.00006 0.00000 -0.00006 1.62847 A14 1.47894 0.00000 0.00006 0.00000 0.00006 1.47900 D1 -1.95523 0.00000 0.00023 0.00018 0.00041 -1.95482 D2 -0.00144 0.00000 0.00037 0.00016 0.00053 -0.00091 D3 1.95196 0.00000 0.00042 0.00016 0.00058 1.95254 D4 0.00134 0.00000 -0.00034 -0.00015 -0.00049 0.00085 D5 1.94664 -0.00001 -0.00037 -0.00018 -0.00055 1.94609 D6 -1.94347 0.00000 -0.00022 -0.00012 -0.00034 -1.94381 D7 1.94869 -0.00001 -0.00056 -0.00019 -0.00074 1.94794 D8 0.00144 0.00000 -0.00037 -0.00016 -0.00053 0.00091 D9 -1.96215 -0.00001 -0.00050 -0.00015 -0.00065 -1.96280 D10 -0.00134 0.00000 0.00034 0.00015 0.00049 -0.00084 D11 -1.94009 -0.00001 0.00021 0.00011 0.00032 -1.93976 D12 1.95191 -0.00001 0.00036 0.00009 0.00044 1.95235 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001239 0.001800 YES RMS Displacement 0.000585 0.001200 YES Predicted change in Energy=-1.187828D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.3009 -DE/DX = 0.0 ! ! R2 R(1,4) 2.0929 -DE/DX = 0.0 ! ! R3 R(1,6) 2.4825 -DE/DX = 0.0 ! ! R4 R(1,8) 2.0929 -DE/DX = 0.0 ! ! R5 R(2,3) 2.3034 -DE/DX = 0.0 ! ! R6 R(2,5) 2.0943 -DE/DX = 0.0 ! ! R7 R(2,6) 2.4862 -DE/DX = 0.0 ! ! R8 R(2,7) 2.2757 -DE/DX = 0.0 ! ! A1 A(3,1,4) 109.6854 -DE/DX = 0.0 ! ! A2 A(3,1,6) 91.0539 -DE/DX = 0.0 ! ! A3 A(3,1,8) 109.6616 -DE/DX = 0.0 ! ! A4 A(4,1,6) 110.2186 -DE/DX = 0.0 ! ! A5 A(4,1,8) 121.7299 -DE/DX = 0.0 ! ! A6 A(6,1,8) 110.2014 -DE/DX = 0.0 ! ! A7 A(3,2,5) 109.4319 -DE/DX = 0.0 ! ! A8 A(3,2,6) 90.9009 -DE/DX = 0.0 ! ! A9 A(3,2,7) 110.0848 -DE/DX = 0.0 ! ! A10 A(5,2,6) 109.9628 -DE/DX = 0.0 ! ! A11 A(5,2,7) 121.4705 -DE/DX = 0.0 ! ! A12 A(6,2,7) 110.7352 -DE/DX = 0.0 ! ! A13 A(1,3,2) 93.3081 -DE/DX = 0.0 ! ! A14 A(1,6,2) 84.737 -DE/DX = 0.0 ! ! D1 D(4,1,3,2) -112.0264 -DE/DX = 0.0 ! ! D2 D(6,1,3,2) -0.0825 -DE/DX = 0.0 ! ! D3 D(8,1,3,2) 111.839 -DE/DX = 0.0 ! ! D4 D(3,1,6,2) 0.0766 -DE/DX = 0.0 ! ! D5 D(4,1,6,2) 111.534 -DE/DX = 0.0 ! ! D6 D(8,1,6,2) -111.3524 -DE/DX = 0.0 ! ! D7 D(5,2,3,1) 111.6516 -DE/DX = 0.0 ! ! D8 D(6,2,3,1) 0.0823 -DE/DX = 0.0 ! ! D9 D(7,2,3,1) -112.4231 -DE/DX = 0.0 ! ! D10 D(3,2,6,1) -0.0765 -DE/DX = 0.0 ! ! D11 D(5,2,6,1) -111.1589 -DE/DX = 0.0 ! ! D12 D(7,2,6,1) 111.8362 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -4.143313 2.849405 -1.644076 2 13 0 -2.202254 1.551731 0.755894 3 17 0 -3.203639 0.801489 -1.178038 4 17 0 -6.223745 2.731470 -1.448320 5 17 0 -3.114901 0.646734 2.409393 6 35 0 -3.142615 3.826597 0.406866 7 35 0 0.059931 1.568400 0.508877 8 17 0 -3.242597 3.666216 -3.347510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.348361 0.000000 3 Cl 2.300900 2.303416 0.000000 4 Cl 2.092947 4.735265 3.594291 0.000000 5 Cl 4.726521 2.094278 3.591863 5.375220 0.000000 6 Br 2.482471 2.486185 3.415688 3.759572 3.757979 7 Br 4.893203 2.275693 3.752962 6.683408 3.813264 8 Cl 2.092883 4.731943 3.593715 3.656216 6.501962 6 7 8 6 Br 0.000000 7 Br 3.919970 0.000000 8 Cl 3.759131 5.493564 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 -1.985638 -0.238516 0.242156 2 13 0 1.274843 0.521988 0.192971 3 17 0 -0.313460 0.056335 1.794903 4 17 0 -3.390135 1.303294 0.417192 5 17 0 1.841982 2.532793 0.337951 6 35 0 -0.409556 0.243324 -1.614309 7 35 0 2.821055 -1.146036 0.117451 8 17 0 -2.559687 -2.250669 0.198975 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5549578 0.2691797 0.2381594 ********************************************************************** 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 -- -101.59196-101.53750-101.53707-101.53700 -56.16139 Alpha occ. eigenvalues -- -56.16106 -9.52764 -9.47126 -9.47084 -9.47078 Alpha occ. eigenvalues -- -7.28576 -7.28467 -7.28130 -7.23090 -7.23048 Alpha occ. eigenvalues -- -7.23042 -7.22621 -7.22600 -7.22580 -7.22573 Alpha occ. eigenvalues -- -7.22559 -7.22553 -4.25041 -4.24903 -2.80434 Alpha occ. eigenvalues -- -2.80358 -2.80321 -2.80232 -2.80175 -2.80027 Alpha occ. eigenvalues -- -0.90105 -0.84317 -0.83839 -0.83122 -0.82858 Alpha occ. eigenvalues -- -0.77971 -0.50591 -0.49656 -0.44596 -0.43211 Alpha occ. eigenvalues -- -0.42673 -0.40575 -0.39826 -0.39198 -0.38526 Alpha occ. eigenvalues -- -0.36604 -0.35885 -0.35622 -0.35052 -0.34868 Alpha occ. eigenvalues -- -0.34405 -0.33881 -0.32219 -0.31883 Alpha virt. eigenvalues -- -0.06710 -0.05431 -0.03100 0.01314 0.01844 Alpha virt. eigenvalues -- 0.02905 0.02976 0.04919 0.08646 0.11696 Alpha virt. eigenvalues -- 0.13434 0.14708 0.15640 0.17580 0.18226 Alpha virt. eigenvalues -- 0.20598 0.29666 0.32481 0.33240 0.33572 Alpha virt. eigenvalues -- 0.33704 0.34489 0.36737 0.39388 0.39704 Alpha virt. eigenvalues -- 0.43018 0.43556 0.44025 0.46706 0.47135 Alpha virt. eigenvalues -- 0.49451 0.50942 0.51698 0.53547 0.53894 Alpha virt. eigenvalues -- 0.56050 0.57061 0.58872 0.59654 0.60947 Alpha virt. eigenvalues -- 0.61464 0.62796 0.64016 0.64569 0.65289 Alpha virt. eigenvalues -- 0.66662 0.68782 0.74493 0.81034 0.82828 Alpha virt. eigenvalues -- 0.83894 0.85055 0.85180 0.85417 0.85527 Alpha virt. eigenvalues -- 0.85961 0.87229 0.91800 0.92488 0.93953 Alpha virt. eigenvalues -- 0.96243 0.97550 1.00936 1.05254 1.09480 Alpha virt. eigenvalues -- 1.23100 1.24792 1.27600 19.27174 19.58437 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.287557 -0.041168 0.196660 0.418396 -0.004825 0.220204 2 Al -0.041168 11.308448 0.191346 -0.004089 0.413514 0.216882 3 Cl 0.196660 0.191346 16.896857 -0.018342 -0.018485 -0.048848 4 Cl 0.418396 -0.004089 -0.018342 16.823016 0.000042 -0.017777 5 Cl -0.004825 0.413514 -0.018485 0.000042 16.829384 -0.017816 6 Br 0.220204 0.216882 -0.048848 -0.017777 -0.017816 6.802706 7 Br -0.002375 0.443694 -0.018329 -0.000002 -0.017223 -0.017979 8 Cl 0.417752 -0.004022 -0.018461 -0.017309 -0.000002 -0.017881 7 8 1 Al -0.002375 0.417752 2 Al 0.443694 -0.004022 3 Cl -0.018329 -0.018461 4 Cl -0.000002 -0.017309 5 Cl -0.017223 -0.000002 6 Br -0.017979 -0.017881 7 Br 6.762006 0.000021 8 Cl 0.000021 16.822868 Mulliken charges: 1 1 Al 0.507798 2 Al 0.475396 3 Cl -0.162398 4 Cl -0.183936 5 Cl -0.184589 6 Br -0.119491 7 Br -0.149814 8 Cl -0.182966 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.507798 2 Al 0.475396 3 Cl -0.162398 4 Cl -0.183936 5 Cl -0.184589 6 Br -0.119491 7 Br -0.149814 8 Cl -0.182966 Electronic spatial extent (au): = 3152.7430 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1145 Y= 0.0692 Z= 0.0440 Tot= 0.1408 Quadrupole moment (field-independent basis, Debye-Ang): XX= -116.2277 YY= -114.3296 ZZ= -103.5574 XY= -0.2093 XZ= 0.3006 YZ= -0.5664 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.8561 YY= -2.9581 ZZ= 7.8142 XY= -0.2093 XZ= 0.3006 YZ= -0.5664 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 90.3627 YYY= -34.6011 ZZZ= -48.6356 XYY= 30.1951 XXY= -11.2725 XXZ= -21.1850 XZZ= 26.3756 YZZ= -10.2193 YYZ= -19.2222 XYZ= -0.1787 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3051.3693 YYYY= -1300.7590 ZZZZ= -635.6109 XXXY= -117.5960 XXXZ= 41.6581 YYYX= -138.8794 YYYZ= -17.6092 ZZZX= 32.3783 ZZZY= -18.8152 XXYY= -733.9486 XXZZ= -583.4314 YYZZ= -327.3927 XXYZ= -8.2654 YYXZ= 10.7430 ZZXY= -33.8830 N-N= 7.907989847063D+02 E-N=-7.165653286235D+03 KE= 2.329887550798D+03 1\1\GINC-CX1-29-15-3\FOpt\RB3LYP\Gen\Al2Br2Cl4\SCAN-USER-1\06-Feb-2015 \0\\# opt b3lyp/gen geom=connectivity pseudo=read gfinput\\JNN_AlCl2Br isomer3_1_1_opt_631Gpp\\0,1\Al,-4.1433128003,2.8494049941,-1.644076109 9\Al,-2.2022544909,1.5517305139,0.7558935499\Cl,-3.2036390543,0.801488 6454,-1.1780375656\Cl,-6.2237454126,2.7314703983,-1.4483203011\Cl,-3.1 149006221,0.6467342483,2.4093929912\Br,-3.1426153124,3.8265967984,0.40 68664329\Br,0.0599309245,1.568399986,0.5088771211\Cl,-3.242596892,3.66 62155457,-3.3475104586\\Version=ES64L-G09RevD.01\State=1-A\HF=-2352.41 10994\RMSD=5.355e-09\RMSF=9.995e-06\Dipole=-0.0529524,-0.0078302,-0.01 43247\Quadrupole=-2.8568998,3.9162655,-1.0593657,0.4985038,-0.53961,3. 6349658\PG=C01 [X(Al2Br2Cl4)]\\@ TO ERR IS HUMAN - AND TO BLAME IT ON A COMPUTER IS EVEN MORE SO. Job cpu time: 0 days 0 hours 5 minutes 53.4 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Fri Feb 6 14:48:08 2015.