Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/105510/Gau-11334.inp" -scrdir="/home/scan-user-1/run/105510/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 11335. 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 8-Feb-2015 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.8775758.cx1b/rwf ---------------------------------------------------------------------- # opt=tight b3lyp/gen geom=connectivity pseudo=read gfinput integral=g rid=ultrafine ---------------------------------------------------------------------- 1/7=10,14=-1,18=20,19=15,26=4,38=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=-5,75=-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; 1/7=10,14=-1,18=20,19=15,26=4/3(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=-5,75=-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; 1/7=10,14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------- Al2Cl4Br2 optimisation ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al -1.90813 2.56184 0. Al -0.36494 4.10503 0. Cl -2.82161 1.64774 1.82964 Cl 0.54905 5.01867 -1.82961 Br -0.36488 2.56184 0. Cl 0.54869 5.01948 1.82939 Cl -1.90817 4.10502 -0.00027 Br -2.88349 1.58622 -1.95165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.24 estimate D2E/DX2 ! ! R2 R(1,5) 1.5432 estimate D2E/DX2 ! ! R3 R(1,7) 1.5432 estimate D2E/DX2 ! ! R4 R(1,8) 2.39 estimate D2E/DX2 ! ! R5 R(2,4) 2.24 estimate D2E/DX2 ! ! R6 R(2,5) 1.5432 estimate D2E/DX2 ! ! R7 R(2,6) 2.24 estimate D2E/DX2 ! ! R8 R(2,7) 1.5432 estimate D2E/DX2 ! ! A1 A(3,1,5) 114.0671 estimate D2E/DX2 ! ! A2 A(3,1,7) 114.0925 estimate D2E/DX2 ! ! A3 A(3,1,8) 109.5109 estimate D2E/DX2 ! ! A4 A(5,1,7) 90.0016 estimate D2E/DX2 ! ! A5 A(5,1,8) 114.0856 estimate D2E/DX2 ! ! A6 A(7,1,8) 114.0826 estimate D2E/DX2 ! ! A7 A(4,2,5) 114.0706 estimate D2E/DX2 ! ! A8 A(4,2,6) 109.5196 estimate D2E/DX2 ! ! A9 A(4,2,7) 114.0724 estimate D2E/DX2 ! ! A10 A(5,2,6) 114.093 estimate D2E/DX2 ! ! A11 A(5,2,7) 90.0022 estimate D2E/DX2 ! ! A12 A(6,2,7) 114.0802 estimate D2E/DX2 ! ! A13 A(1,5,2) 89.9977 estimate D2E/DX2 ! ! A14 A(1,7,2) 89.9985 estimate D2E/DX2 ! ! D1 D(3,1,5,2) -116.547 estimate D2E/DX2 ! ! D2 D(7,1,5,2) 0.01 estimate D2E/DX2 ! ! D3 D(8,1,5,2) 116.5601 estimate D2E/DX2 ! ! D4 D(3,1,7,2) 116.5243 estimate D2E/DX2 ! ! D5 D(5,1,7,2) -0.01 estimate D2E/DX2 ! ! D6 D(8,1,7,2) -116.5628 estimate D2E/DX2 ! ! D7 D(4,2,5,1) -116.5456 estimate D2E/DX2 ! ! D8 D(6,2,5,1) 116.5393 estimate D2E/DX2 ! ! D9 D(7,2,5,1) -0.01 estimate D2E/DX2 ! ! D10 D(4,2,7,1) 116.544 estimate D2E/DX2 ! ! D11 D(5,2,7,1) 0.01 estimate D2E/DX2 ! ! D12 D(6,2,7,1) -116.5508 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 44 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.908127 2.561837 0.000000 2 13 0 -0.364941 4.105027 0.000000 3 17 0 -2.821612 1.647739 1.829636 4 17 0 0.549052 5.018673 -1.829609 5 35 0 -0.364880 2.561837 0.000000 6 17 0 0.548690 5.019476 1.829389 7 17 0 -1.908170 4.105024 -0.000270 8 35 0 -2.883488 1.586221 -1.951651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.182397 0.000000 3 Cl 2.240000 3.926967 0.000000 4 Cl 3.926989 2.240000 6.009547 0.000000 5 Br 1.543247 1.543190 3.196667 3.196683 0.000000 6 Cl 3.927162 2.240000 4.767342 3.658997 3.197070 7 Cl 1.543187 1.543229 3.197059 3.196744 2.182469 8 Br 2.390000 4.061577 3.782294 4.855817 3.332290 6 7 8 6 Cl 0.000000 7 Cl 3.196879 0.000000 8 Br 6.153320 3.332193 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 -0.699827 0.469435 -0.116061 2 13 0 1.371314 -0.218206 -0.135649 3 17 0 -1.350037 2.612926 -0.132567 4 17 0 2.021580 -2.361675 -0.118465 5 35 0 0.350439 0.138670 0.965210 6 17 0 3.174179 1.110562 -0.176360 7 17 0 0.320974 0.112300 -1.216901 8 35 0 -2.623672 -0.947981 -0.073061 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7376476 0.3863999 0.2911621 General basis read from cards: (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 13 No pseudopotential on this center. 2 13 No pseudopotential on this center. 3 17 No pseudopotential on this center. 4 17 No pseudopotential on this center. 5 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 6 17 No pseudopotential on this center. 7 17 No pseudopotential on this center. 8 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 5 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 8 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 930.2411244768 Hartrees. Warning! Br atom 5 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= 700 LenP2D= 4355. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 9.82D-04 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=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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) = -2350.78182109 A.U. after 12 cycles NFock= 12 Conv=0.85D-08 -V/T= 2.0059 ********************************************************************** 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 -- -101.62397-101.52294-101.52266-101.52245 -56.15864 Alpha occ. eigenvalues -- -56.15612 -9.61435 -9.45501 -9.45472 -9.45453 Alpha occ. eigenvalues -- -7.36762 -7.36753 -7.36121 -7.21465 -7.21437 Alpha occ. eigenvalues -- -7.21416 -7.21013 -7.21005 -7.20985 -7.20977 Alpha occ. eigenvalues -- -7.20965 -7.20958 -4.33243 -4.33103 -2.89634 Alpha occ. eigenvalues -- -2.89079 -2.88517 -2.88079 -2.86264 -2.86178 Alpha occ. eigenvalues -- -1.19637 -1.00059 -0.82180 -0.81490 -0.81080 Alpha occ. eigenvalues -- -0.76638 -0.66720 -0.66400 -0.64841 -0.59574 Alpha occ. eigenvalues -- -0.50954 -0.43303 -0.42238 -0.39268 -0.38452 Alpha occ. eigenvalues -- -0.35745 -0.34654 -0.34159 -0.33501 -0.33334 Alpha occ. eigenvalues -- -0.32929 -0.32139 -0.31014 -0.30518 Alpha virt. eigenvalues -- -0.05857 -0.00546 -0.00118 0.01077 0.01915 Alpha virt. eigenvalues -- 0.03108 0.04855 0.04996 0.07310 0.08078 Alpha virt. eigenvalues -- 0.11031 0.13911 0.14838 0.18003 0.18336 Alpha virt. eigenvalues -- 0.20014 0.24395 0.25166 0.26413 0.28594 Alpha virt. eigenvalues -- 0.29630 0.31619 0.36332 0.36708 0.39712 Alpha virt. eigenvalues -- 0.40698 0.42213 0.43975 0.45406 0.47632 Alpha virt. eigenvalues -- 0.51690 0.52426 0.53174 0.54318 0.56667 Alpha virt. eigenvalues -- 0.58248 0.60168 0.60376 0.61173 0.63759 Alpha virt. eigenvalues -- 0.66222 0.67342 0.68180 0.69133 0.80042 Alpha virt. eigenvalues -- 0.81561 0.82993 0.86386 0.86927 0.87015 Alpha virt. eigenvalues -- 0.87464 0.87681 0.87981 0.89546 0.91560 Alpha virt. eigenvalues -- 0.92951 0.93348 0.94841 1.00261 1.02469 Alpha virt. eigenvalues -- 1.04056 1.08930 1.12102 1.20596 1.23995 Alpha virt. eigenvalues -- 1.41927 1.50477 1.62179 19.38197 20.43234 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 12.914883 -0.686382 0.386462 -0.013200 0.382446 -0.016311 2 Al -0.686382 12.845315 -0.017605 0.387337 0.378343 0.391703 3 Cl 0.386462 -0.017605 16.970081 -0.000068 -0.032767 -0.000069 4 Cl -0.013200 0.387337 -0.000068 16.963451 -0.032814 -0.021365 5 Br 0.382446 0.378343 -0.032767 -0.032814 5.214724 -0.033803 6 Cl -0.016311 0.391703 -0.000069 -0.021365 -0.033803 16.964024 7 Cl 0.301013 0.329179 -0.025553 -0.025113 -0.294374 -0.025466 8 Br 0.436611 -0.012815 -0.022177 -0.000136 -0.033281 -0.000067 7 8 1 Al 0.301013 0.436611 2 Al 0.329179 -0.012815 3 Cl -0.025553 -0.022177 4 Cl -0.025113 -0.000136 5 Br -0.294374 -0.033281 6 Cl -0.025466 -0.000067 7 Cl 15.915058 -0.023804 8 Br -0.023804 6.860620 Mulliken charges: 1 1 Al -0.705523 2 Al -0.615074 3 Cl -0.258303 4 Cl -0.258091 5 Br 1.451526 6 Cl -0.258647 7 Cl 0.849060 8 Br -0.204949 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al -0.705523 2 Al -0.615074 3 Cl -0.258303 4 Cl -0.258091 5 Br 1.451526 6 Cl -0.258647 7 Cl 0.849060 8 Br -0.204949 Electronic spatial extent (au): = 2495.9679 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0930 Y= 0.0392 Z= 0.0431 Tot= 0.1097 Quadrupole moment (field-independent basis, Debye-Ang): XX= -125.5582 YY= -117.6045 ZZ= -94.9999 XY= 2.7121 XZ= 0.3579 YZ= 0.2242 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.8373 YY= -4.8836 ZZ= 17.7210 XY= 2.7121 XZ= 0.3579 YZ= 0.2242 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -95.0816 YYY= -31.9736 ZZZ= 27.9744 XYY= -28.8438 XXY= -9.7550 XXZ= 14.0932 XZZ= -21.9154 YZZ= -7.8696 YYZ= 13.0162 XYZ= -0.1144 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2380.4941 YYYY= -1355.9103 ZZZZ= -295.2097 XXXY= 86.9820 XXXZ= 23.4228 YYYX= 124.8778 YYYZ= 8.0600 ZZZX= 17.3508 ZZZY= 6.9084 XXYY= -627.8220 XXZZ= -420.4262 YYZZ= -270.5692 XXYZ= 3.0082 YYXZ= 6.9062 ZZXY= 28.9916 N-N= 9.302411244768D+02 E-N=-7.444052340897D+03 KE= 2.336907316535D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 700 LenP2D= 4355. 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 -0.999921422 -0.718157440 0.007363894 2 13 0.722032098 1.004284632 0.000506770 3 17 0.009763023 0.012550078 -0.020422896 4 17 -0.012551975 -0.009751832 0.020892694 5 35 1.124173217 -1.123321369 0.000671301 6 17 -0.012404673 -0.009629122 -0.020770726 7 17 -0.835604329 0.836811106 0.000248335 8 35 0.004514061 0.007213948 0.011510628 ------------------------------------------------------------------- Cartesian Forces: Max 1.124173217 RMS 0.538977105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 1.028755495 RMS 0.317307374 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 --- 0.08882 0.10827 0.15851 0.17088 0.17088 Eigenvalues --- 0.17088 0.18584 0.18656 0.18699 0.18762 Eigenvalues --- 0.19465 0.19724 0.20233 0.25000 1.16679 Eigenvalues --- 1.20884 2.55649 2.61278 RFO step: Lambda=-1.18706644D+00 EMin= 8.88201653D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.455 Iteration 1 RMS(Cart)= 0.04656055 RMS(Int)= 0.00087821 Iteration 2 RMS(Cart)= 0.00120141 RMS(Int)= 0.00050538 Iteration 3 RMS(Cart)= 0.00000059 RMS(Int)= 0.00050538 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.23299 -0.02578 0.00000 -0.00863 -0.00863 4.22435 R2 2.91631 1.02876 0.00000 0.18452 0.18512 3.10143 R3 2.91620 0.79351 0.00000 0.09038 0.08976 3.00596 R4 4.51645 -0.01419 0.00000 -0.00506 -0.00506 4.51139 R5 4.23299 -0.02616 0.00000 -0.00876 -0.00876 4.22423 R6 2.91621 1.02821 0.00000 0.18438 0.18497 3.10118 R7 4.23299 -0.02595 0.00000 -0.00869 -0.00869 4.22430 R8 2.91628 0.79249 0.00000 0.09027 0.08965 3.00593 A1 1.99085 -0.01792 0.00000 -0.00554 -0.00553 1.98531 A2 1.99129 -0.02388 0.00000 -0.00754 -0.00756 1.98373 A3 1.91132 0.00351 0.00000 0.00071 0.00065 1.91197 A4 1.57082 0.08537 0.00000 0.02721 0.02719 1.59802 A5 1.99117 -0.01639 0.00000 -0.00503 -0.00503 1.98614 A6 1.99112 -0.02257 0.00000 -0.00710 -0.00713 1.98399 A7 1.99091 -0.01733 0.00000 -0.00533 -0.00532 1.98559 A8 1.91148 0.00385 0.00000 0.00081 0.00075 1.91223 A9 1.99094 -0.02333 0.00000 -0.00734 -0.00736 1.98358 A10 1.99130 -0.01750 0.00000 -0.00538 -0.00537 1.98593 A11 1.57083 0.08591 0.00000 0.02730 0.02728 1.59812 A12 1.99107 -0.02350 0.00000 -0.00739 -0.00741 1.98367 A13 1.57076 -0.16638 0.00000 -0.05953 -0.05762 1.51314 A14 1.57077 -0.00490 0.00000 0.00502 0.00314 1.57391 D1 -2.03413 -0.01222 0.00000 -0.00401 -0.00399 -2.03812 D2 0.00017 -0.00029 0.00000 -0.00009 -0.00009 0.00008 D3 2.03436 0.01349 0.00000 0.00444 0.00443 2.03878 D4 2.03373 0.01757 0.00000 0.00581 0.00576 2.03949 D5 -0.00017 0.00027 0.00000 0.00009 0.00009 -0.00008 D6 -2.03440 -0.01902 0.00000 -0.00630 -0.00625 -2.04065 D7 -2.03410 -0.01267 0.00000 -0.00415 -0.00413 -2.03824 D8 2.03399 0.01305 0.00000 0.00428 0.00426 2.03825 D9 -0.00017 0.00029 0.00000 0.00009 0.00009 -0.00008 D10 2.03408 0.01805 0.00000 0.00595 0.00590 2.03998 D11 0.00017 -0.00027 0.00000 -0.00009 -0.00009 0.00008 D12 -2.03420 -0.01838 0.00000 -0.00606 -0.00602 -2.04021 Item Value Threshold Converged? Maximum Force 1.028755 0.000015 NO RMS Force 0.317307 0.000010 NO Maximum Displacement 0.140666 0.000060 NO RMS Displacement 0.046006 0.000040 NO Predicted change in Energy=-4.705307D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.930981 2.534940 -0.000110 2 13 0 -0.338138 4.128408 0.000276 3 17 0 -2.858019 1.639575 1.826383 4 17 0 0.557884 5.055366 -1.825853 5 35 0 -0.290443 2.488029 0.000569 6 17 0 0.556277 5.056680 1.826572 7 17 0 -1.928807 4.125627 -0.000505 8 35 0 -2.921252 1.577211 -1.949838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.253062 0.000000 3 Cl 2.235432 3.984816 0.000000 4 Cl 3.985013 2.235365 6.055976 0.000000 5 Br 1.641208 1.641073 3.262808 3.262928 0.000000 6 Cl 3.985271 2.235402 4.830530 3.652425 3.263310 7 Cl 1.590688 1.590672 3.222019 3.221792 2.316455 8 Br 2.387325 4.121168 3.777265 4.921110 3.399239 6 7 8 6 Cl 0.000000 7 Cl 3.221911 0.000000 8 Br 6.201708 3.358462 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 -0.736575 0.468981 -0.121364 2 13 0 1.410697 -0.212834 -0.146685 3 17 0 -1.412462 2.599307 -0.166570 4 17 0 2.086345 -2.343645 -0.145751 5 35 0 0.357407 0.147514 1.059071 6 17 0 3.191045 1.136880 -0.221883 7 17 0 0.317975 0.109622 -1.256738 8 35 0 -2.639491 -0.972277 -0.089624 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7163357 0.3720748 0.2860913 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 914.5296614976 Hartrees. Warning! Br atom 5 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= 700 LenP2D= 4344. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 1.10D-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= 0.999982 0.001010 -0.000476 -0.005832 Ang= 0.68 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) = -2351.24437859 A.U. after 13 cycles NFock= 13 Conv=0.51D-08 -V/T= 2.0067 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 700 LenP2D= 4344. 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 -0.708436501 -0.581040416 0.006953726 2 13 0.584590222 0.713141286 0.000515331 3 17 0.010400474 0.011892566 -0.019971442 4 17 -0.011907091 -0.010411556 0.020424375 5 35 0.798494410 -0.797489412 0.001040624 6 17 -0.011778621 -0.010309755 -0.020332425 7 17 -0.666593818 0.667352363 0.000004563 8 35 0.005230926 0.006864923 0.011365247 ------------------------------------------------------------------- Cartesian Forces: Max 0.798494410 RMS 0.400797291 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.730381083 RMS 0.235183386 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= -4.63D-01 DEPred=-4.71D-01 R= 9.83D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0095D-01 Trust test= 9.83D-01 RLast= 3.00D-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)= 0.05571087 RMS(Int)= 0.03929863 Iteration 2 RMS(Cart)= 0.03879686 RMS(Int)= 0.00273673 Iteration 3 RMS(Cart)= 0.00068011 RMS(Int)= 0.00271077 Iteration 4 RMS(Cart)= 0.00000071 RMS(Int)= 0.00271077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.22435 -0.02539 -0.01726 0.00000 -0.01726 4.20709 R2 3.10143 0.73038 0.37024 0.00000 0.37299 3.47442 R3 3.00596 0.63149 0.17953 0.00000 0.17653 3.18250 R4 4.51139 -0.01421 -0.01011 0.00000 -0.01011 4.50128 R5 4.22423 -0.02578 -0.01752 0.00000 -0.01752 4.20671 R6 3.10118 0.72995 0.36994 0.00000 0.37268 3.47386 R7 4.22430 -0.02561 -0.01738 0.00000 -0.01738 4.20692 R8 3.00593 0.63064 0.17931 0.00000 0.17631 3.18224 A1 1.98531 -0.01206 -0.01107 0.00000 -0.01097 1.97434 A2 1.98373 -0.01619 -0.01511 0.00000 -0.01515 1.96858 A3 1.91197 0.00320 0.00129 0.00000 0.00091 1.91288 A4 1.59802 0.05526 0.05439 0.00000 0.05406 1.65208 A5 1.98614 -0.01065 -0.01006 0.00000 -0.00998 1.97616 A6 1.98399 -0.01498 -0.01425 0.00000 -0.01434 1.96965 A7 1.98559 -0.01151 -0.01064 0.00000 -0.01054 1.97505 A8 1.91223 0.00353 0.00150 0.00000 0.00112 1.91335 A9 1.98358 -0.01565 -0.01471 0.00000 -0.01477 1.96881 A10 1.98593 -0.01168 -0.01074 0.00000 -0.01066 1.97527 A11 1.59812 0.05567 0.05456 0.00000 0.05423 1.65235 A12 1.98367 -0.01583 -0.01482 0.00000 -0.01487 1.96879 A13 1.51314 -0.07858 -0.11523 0.00000 -0.10452 1.40862 A14 1.57391 -0.03235 0.00628 0.00000 -0.00377 1.57014 D1 -2.03812 -0.00706 -0.00799 0.00000 -0.00784 -2.04596 D2 0.00008 -0.00027 -0.00019 0.00000 -0.00019 -0.00010 D3 2.03878 0.00829 0.00885 0.00000 0.00874 2.04752 D4 2.03949 0.01057 0.01152 0.00000 0.01119 2.05068 D5 -0.00008 0.00027 0.00018 0.00000 0.00020 0.00011 D6 -2.04065 -0.01193 -0.01250 0.00000 -0.01218 -2.05284 D7 -2.03824 -0.00750 -0.00826 0.00000 -0.00813 -2.04637 D8 2.03825 0.00781 0.00852 0.00000 0.00838 2.04663 D9 -0.00008 0.00027 0.00019 0.00000 0.00019 0.00010 D10 2.03998 0.01098 0.01181 0.00000 0.01148 2.05146 D11 0.00008 -0.00027 -0.00018 0.00000 -0.00020 -0.00011 D12 -2.04021 -0.01129 -0.01204 0.00000 -0.01172 -2.05193 Item Value Threshold Converged? Maximum Force 0.730381 0.000015 NO RMS Force 0.235183 0.000010 NO Maximum Displacement 0.281176 0.000060 NO RMS Displacement 0.088746 0.000040 NO Predicted change in Energy=-4.925179D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.974285 2.488339 -0.000331 2 13 0 -0.291689 4.172711 0.000822 3 17 0 -2.923064 1.625802 1.819625 4 17 0 0.572871 5.121010 -1.818178 5 35 0 -0.141651 2.340555 0.001848 6 17 0 0.569075 5.123235 1.820597 7 17 0 -1.975659 4.172444 -0.000942 8 35 0 -2.989075 1.561739 -1.945946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.380806 0.000000 3 Cl 2.226296 4.088878 0.000000 4 Cl 4.089441 2.226094 6.137724 0.000000 5 Br 1.838584 1.838289 3.398741 3.399112 0.000000 6 Cl 4.089882 2.226206 4.942376 3.638777 3.399454 7 Cl 1.684105 1.683970 3.270692 3.270646 2.592182 8 Br 2.381975 4.228826 3.766695 5.037082 3.536705 6 7 8 6 Cl 0.000000 7 Cl 3.270730 0.000000 8 Br 6.287411 3.409668 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 -0.802417 0.467453 -0.136274 2 13 0 1.481075 -0.205288 -0.172678 3 17 0 -1.518009 2.573300 -0.234918 4 17 0 2.195226 -2.313609 -0.194204 5 35 0 0.372846 0.168283 1.245624 6 17 0 3.221920 1.175348 -0.311580 7 17 0 0.311158 0.099540 -1.344911 8 35 0 -2.669920 -1.011026 -0.117859 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6726863 0.3461661 0.2773520 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 886.9065504928 Hartrees. Warning! Br atom 5 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= 700 LenP2D= 4307. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 1.36D-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= 0.999952 0.002940 -0.001150 -0.009244 Ang= 1.12 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) = -2351.82214178 A.U. after 13 cycles NFock= 13 Conv=0.59D-08 -V/T= 2.0079 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 700 LenP2D= 4307. 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 -0.349787762 -0.396782951 0.006464194 2 13 0.400127735 0.354562548 0.000518159 3 17 0.011484861 0.011151006 -0.019103703 4 17 -0.011184288 -0.011525080 0.019505605 5 35 0.380717837 -0.379692795 0.001090356 6 17 -0.011084295 -0.011473028 -0.019465078 7 17 -0.426807214 0.427110700 -0.000129718 8 35 0.006533126 0.006649600 0.011120185 ------------------------------------------------------------------- Cartesian Forces: Max 0.427110700 RMS 0.225596654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.408556059 RMS 0.131174047 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. Linear search step of 1.199 exceeds DXMaxT= 0.505 scaled by 0.842 Quartic linear search produced a step of 1.68319. Iteration 1 RMS(Cart)= 0.06094544 RMS(Int)= 0.10390609 Iteration 2 RMS(Cart)= 0.05281676 RMS(Int)= 0.04834436 Iteration 3 RMS(Cart)= 0.04408714 RMS(Int)= 0.00641240 Iteration 4 RMS(Cart)= 0.00058179 RMS(Int)= 0.00640476 Iteration 5 RMS(Cart)= 0.00000080 RMS(Int)= 0.00640476 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.20709 -0.02483 -0.02906 0.00000 -0.02906 4.17803 R2 3.47442 0.35187 0.62781 0.00000 0.63289 4.10731 R3 3.18250 0.40856 0.29714 0.00000 0.29114 3.47364 R4 4.50128 -0.01445 -0.01702 0.00000 -0.01702 4.48426 R5 4.20671 -0.02519 -0.02949 0.00000 -0.02949 4.17722 R6 3.47386 0.35142 0.62730 0.00000 0.63237 4.10623 R7 4.20692 -0.02510 -0.02925 0.00000 -0.02925 4.17767 R8 3.18224 0.40795 0.29676 0.00000 0.29076 3.47300 A1 1.97434 -0.00395 -0.01847 0.00000 -0.01808 1.95626 A2 1.96858 -0.00560 -0.02550 0.00000 -0.02549 1.94309 A3 1.91288 0.00365 0.00153 0.00000 0.00041 1.91329 A4 1.65208 0.01348 0.09099 0.00000 0.08954 1.74162 A5 1.97616 -0.00276 -0.01680 0.00000 -0.01650 1.95966 A6 1.96965 -0.00451 -0.02414 0.00000 -0.02426 1.94539 A7 1.97505 -0.00348 -0.01774 0.00000 -0.01738 1.95767 A8 1.91335 0.00400 0.00189 0.00000 0.00076 1.91411 A9 1.96881 -0.00509 -0.02487 0.00000 -0.02491 1.94390 A10 1.97527 -0.00366 -0.01794 0.00000 -0.01760 1.95766 A11 1.65235 0.01379 0.09128 0.00000 0.08982 1.74217 A12 1.96879 -0.00529 -0.02503 0.00000 -0.02507 1.94372 A13 1.40862 0.01233 -0.17593 0.00000 -0.14943 1.25920 A14 1.57014 -0.03960 -0.00635 0.00000 -0.02994 1.54020 D1 -2.04596 0.00028 -0.01319 0.00000 -0.01270 -2.05866 D2 -0.00010 -0.00025 -0.00032 0.00000 -0.00033 -0.00043 D3 2.04752 0.00086 0.01471 0.00000 0.01432 2.06184 D4 2.05068 0.00102 0.01884 0.00000 0.01781 2.06849 D5 0.00011 0.00027 0.00033 0.00000 0.00038 0.00049 D6 -2.05284 -0.00220 -0.02051 0.00000 -0.01952 -2.07236 D7 -2.04637 -0.00012 -0.01368 0.00000 -0.01324 -2.05960 D8 2.04663 0.00035 0.01410 0.00000 0.01364 2.06027 D9 0.00010 0.00025 0.00032 0.00000 0.00033 0.00043 D10 2.05146 0.00135 0.01932 0.00000 0.01829 2.06975 D11 -0.00011 -0.00027 -0.00033 0.00000 -0.00038 -0.00049 D12 -2.05193 -0.00162 -0.01972 0.00000 -0.01872 -2.07065 Item Value Threshold Converged? Maximum Force 0.408556 0.000015 NO RMS Force 0.131174 0.000010 NO Maximum Displacement 0.471568 0.000060 NO RMS Displacement 0.142188 0.000040 NO Predicted change in Energy=-1.565804D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.039649 2.428209 -0.000720 2 13 0 -0.231706 4.239597 0.001698 3 17 0 -3.012951 1.609016 1.807528 4 17 0 0.591407 5.212006 -1.804727 5 35 0 0.107892 2.093376 0.004326 6 17 0 0.584683 5.215448 1.809607 7 17 0 -2.069345 4.266140 -0.001606 8 35 0 -3.083809 1.542042 -1.938612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.559256 0.000000 3 Cl 2.210918 4.232766 0.000000 4 Cl 4.233960 2.210490 6.246705 0.000000 5 Br 2.173493 2.172924 3.636730 3.637624 0.000000 6 Cl 4.234750 2.210727 5.094049 3.614342 3.637816 7 Cl 1.838171 1.837833 3.350175 3.350449 3.075922 8 Br 2.372970 4.379053 3.747409 5.195554 3.777027 6 7 8 6 Cl 0.000000 7 Cl 3.350454 0.000000 8 Br 6.403195 3.493114 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 -0.893960 0.461883 -0.173186 2 13 0 1.577308 -0.201409 -0.224820 3 17 0 -1.653716 2.529473 -0.362935 4 17 0 2.332387 -2.278792 -0.249354 5 35 0 0.403806 0.223402 1.553950 6 17 0 3.264447 1.206520 -0.466920 7 17 0 0.295792 0.060860 -1.515774 8 35 0 -2.716520 -1.057494 -0.145699 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5990406 0.3092593 0.2659604 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 849.1933791418 Hartrees. Warning! Br atom 5 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= 695 LenP2D= 4245. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 1.92D-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= 0.999890 0.009977 -0.002689 -0.010631 Ang= 1.70 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) = -2352.22938850 A.U. after 13 cycles NFock= 13 Conv=0.47D-08 -V/T= 2.0090 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 695 LenP2D= 4245. 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 -0.106112884 -0.223708974 0.005782076 2 13 0.226895275 0.110347753 0.000467482 3 17 0.013249392 0.010698518 -0.017716945 4 17 -0.010749107 -0.013324214 0.018022673 5 35 0.076666901 -0.075813814 0.000616952 6 17 -0.010666751 -0.013340622 -0.018039522 7 17 -0.198032071 0.198218363 0.000040220 8 35 0.008749245 0.006922989 0.010827065 ------------------------------------------------------------------- Cartesian Forces: Max 0.226895275 RMS 0.095133943 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.200450531 RMS 0.053873664 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 ITU= 0 0 1 0 Use linear search instead of GDIIS. Linear search step of 2.016 exceeds DXMaxT= 0.505 scaled by 0.501 Quartic linear search produced a step of 1.00128. Iteration 1 RMS(Cart)= 0.06231335 RMS(Int)= 0.10586949 Iteration 2 RMS(Cart)= 0.04852536 RMS(Int)= 0.05217031 Iteration 3 RMS(Cart)= 0.04308306 RMS(Int)= 0.00601748 Iteration 4 RMS(Cart)= 0.00131574 RMS(Int)= 0.00575895 Iteration 5 RMS(Cart)= 0.00000774 RMS(Int)= 0.00575895 Iteration 6 RMS(Cart)= 0.00000002 RMS(Int)= 0.00575895 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.17803 -0.02429 -0.02910 0.00000 -0.02910 4.14893 R2 4.10731 0.08022 0.63370 0.00000 0.63732 4.74462 R3 3.47364 0.20045 0.29152 0.00000 0.28696 3.76060 R4 4.48426 -0.01528 -0.01704 0.00000 -0.01704 4.46722 R5 4.17722 -0.02459 -0.02953 0.00000 -0.02953 4.14769 R6 4.10623 0.07955 0.63318 0.00000 0.63679 4.74302 R7 4.17767 -0.02458 -0.02929 0.00000 -0.02929 4.14838 R8 3.47300 0.20003 0.29113 0.00000 0.28657 3.75957 A1 1.95626 0.00170 -0.01810 0.00000 -0.01767 1.93859 A2 1.94309 0.00310 -0.02552 0.00000 -0.02551 1.91758 A3 1.91329 0.00634 0.00041 0.00000 -0.00092 1.91237 A4 1.74162 -0.01974 0.08966 0.00000 0.08792 1.82955 A5 1.95966 0.00263 -0.01652 0.00000 -0.01621 1.94345 A6 1.94539 0.00415 -0.02429 0.00000 -0.02444 1.92095 A7 1.95767 0.00207 -0.01740 0.00000 -0.01701 1.94066 A8 1.91411 0.00672 0.00076 0.00000 -0.00058 1.91354 A9 1.94390 0.00356 -0.02494 0.00000 -0.02499 1.91890 A10 1.95766 0.00184 -0.01763 0.00000 -0.01725 1.94041 A11 1.74217 -0.01942 0.08994 0.00000 0.08820 1.83037 A12 1.94372 0.00335 -0.02511 0.00000 -0.02516 1.91857 A13 1.25920 0.04858 -0.14962 0.00000 -0.12511 1.13409 A14 1.54020 -0.00942 -0.02998 0.00000 -0.05102 1.48918 D1 -2.05866 0.00635 -0.01272 0.00000 -0.01218 -2.07084 D2 -0.00043 -0.00025 -0.00033 0.00000 -0.00036 -0.00079 D3 2.06184 -0.00535 0.01434 0.00000 0.01392 2.07577 D4 2.06849 -0.00713 0.01783 0.00000 0.01662 2.08511 D5 0.00049 0.00027 0.00038 0.00000 0.00042 0.00091 D6 -2.07236 0.00625 -0.01954 0.00000 -0.01838 -2.09074 D7 -2.05960 0.00603 -0.01325 0.00000 -0.01277 -2.07237 D8 2.06027 -0.00586 0.01366 0.00000 0.01316 2.07343 D9 0.00043 0.00025 0.00033 0.00000 0.00036 0.00079 D10 2.06975 -0.00692 0.01831 0.00000 0.01711 2.08686 D11 -0.00049 -0.00027 -0.00038 0.00000 -0.00042 -0.00091 D12 -2.07065 0.00672 -0.01875 0.00000 -0.01756 -2.08822 Item Value Threshold Converged? Maximum Force 0.200451 0.000015 NO RMS Force 0.053874 0.000010 NO Maximum Displacement 0.470491 0.000060 NO RMS Displacement 0.136748 0.000040 NO Predicted change in Energy=-3.145181D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.095076 2.387056 -0.001121 2 13 0 -0.190562 4.296370 0.002490 3 17 0 -3.082883 1.599744 1.794621 4 17 0 0.602174 5.283172 -1.790615 5 35 0 0.356865 1.846902 0.007082 6 17 0 0.593293 5.287522 1.797543 7 17 0 -2.178467 4.375330 -0.002208 8 35 0 -3.158822 1.529738 -1.930299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.696789 0.000000 3 Cl 2.195521 4.341549 0.000000 4 Cl 4.343378 2.194865 6.324650 0.000000 5 Br 2.510746 2.509898 3.884359 3.885851 0.000000 6 Cl 4.344563 2.195228 5.207109 3.588172 3.885809 7 Cl 1.990022 1.989478 3.427891 3.428490 3.580634 8 Br 2.363953 4.494496 3.726351 5.315343 4.026672 6 7 8 6 Cl 0.000000 7 Cl 3.428389 0.000000 8 Br 6.488152 3.574356 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 -0.965444 0.445341 -0.232060 2 13 0 1.648584 -0.215922 -0.279551 3 17 0 -1.752580 2.466576 -0.571672 4 17 0 2.426646 -2.267303 -0.217183 5 35 0 0.443158 0.362222 1.844663 6 17 0 3.293675 1.185686 -0.664514 7 17 0 0.272656 -0.055089 -1.707479 8 35 0 -2.756517 -1.093371 -0.119368 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5288043 0.2789316 0.2576513 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 819.4855578750 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 695 LenP2D= 4188. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 2.66D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999541 0.029310 -0.004056 -0.006560 Ang= 3.47 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) = -2352.33835874 A.U. after 13 cycles NFock= 13 Conv=0.26D-08 -V/T= 2.0095 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 695 LenP2D= 4188. 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 -0.039453729 -0.128651914 0.004955064 2 13 0.131474610 0.043021493 0.000363529 3 17 0.014849458 0.010296364 -0.016119062 4 17 -0.010346216 -0.014967869 0.016316747 5 35 -0.016007290 0.016683727 0.000216882 6 17 -0.010271971 -0.015022294 -0.016369916 7 17 -0.081157361 0.081488950 0.000258067 8 35 0.010912499 0.007151544 0.010378688 ------------------------------------------------------------------- Cartesian Forces: Max 0.131474610 RMS 0.047033429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.093259120 RMS 0.026810291 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 -- RFO/linear search Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 1 0 Use linear search instead of GDIIS. Linear search step of 0.809 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 0.80206. Iteration 1 RMS(Cart)= 0.05914181 RMS(Int)= 0.07493344 Iteration 2 RMS(Cart)= 0.04127904 RMS(Int)= 0.02490253 Iteration 3 RMS(Cart)= 0.02011948 RMS(Int)= 0.00292052 Iteration 4 RMS(Cart)= 0.00007888 RMS(Int)= 0.00292026 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00292026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.14893 -0.02356 -0.02334 0.00000 -0.02334 4.12559 R2 4.74462 -0.00234 0.51117 0.00000 0.51270 5.25733 R3 3.76060 0.09326 0.23016 0.00000 0.22814 3.98873 R4 4.46722 -0.01597 -0.01367 0.00000 -0.01367 4.45356 R5 4.14769 -0.02380 -0.02368 0.00000 -0.02368 4.12401 R6 4.74302 -0.00315 0.51074 0.00000 0.51227 5.25529 R7 4.14838 -0.02384 -0.02349 0.00000 -0.02349 4.12489 R8 3.75957 0.09286 0.22984 0.00000 0.22782 3.98739 A1 1.93859 0.00209 -0.01417 0.00000 -0.01394 1.92466 A2 1.91758 0.00673 -0.02046 0.00000 -0.02050 1.89708 A3 1.91237 0.00978 -0.00074 0.00000 -0.00164 1.91074 A4 1.82955 -0.03035 0.07052 0.00000 0.06951 1.89906 A5 1.94345 0.00273 -0.01300 0.00000 -0.01286 1.93060 A6 1.92095 0.00778 -0.01960 0.00000 -0.01975 1.90120 A7 1.94066 0.00233 -0.01364 0.00000 -0.01344 1.92722 A8 1.91354 0.01019 -0.00046 0.00000 -0.00137 1.91217 A9 1.91890 0.00714 -0.02005 0.00000 -0.02013 1.89877 A10 1.94041 0.00210 -0.01384 0.00000 -0.01365 1.92676 A11 1.83037 -0.03000 0.07074 0.00000 0.06974 1.90011 A12 1.91857 0.00695 -0.02018 0.00000 -0.02026 1.89830 A13 1.13409 0.04374 -0.10035 0.00000 -0.08775 1.04634 A14 1.48918 0.01661 -0.04092 0.00000 -0.05150 1.43768 D1 -2.07084 0.00842 -0.00977 0.00000 -0.00947 -2.08031 D2 -0.00079 -0.00022 -0.00029 0.00000 -0.00031 -0.00111 D3 2.07577 -0.00754 0.01117 0.00000 0.01094 2.08671 D4 2.08511 -0.01099 0.01333 0.00000 0.01254 2.09764 D5 0.00091 0.00025 0.00034 0.00000 0.00036 0.00127 D6 -2.09074 0.01041 -0.01475 0.00000 -0.01400 -2.10474 D7 -2.07237 0.00817 -0.01024 0.00000 -0.00997 -2.08234 D8 2.07343 -0.00805 0.01056 0.00000 0.01028 2.08371 D9 0.00079 0.00022 0.00029 0.00000 0.00031 0.00111 D10 2.08686 -0.01089 0.01373 0.00000 0.01295 2.09981 D11 -0.00091 -0.00025 -0.00034 0.00000 -0.00037 -0.00128 D12 -2.08822 0.01075 -0.01409 0.00000 -0.01332 -2.10154 Item Value Threshold Converged? Maximum Force 0.093259 0.000015 NO RMS Force 0.026810 0.000010 NO Maximum Displacement 0.376959 0.000060 NO RMS Displacement 0.107382 0.000040 NO Predicted change in Energy=-2.389892D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.131866 2.365930 -0.001438 2 13 0 -0.169351 4.334131 0.003052 3 17 0 -3.126660 1.598024 1.783762 4 17 0 0.604968 5.328011 -1.778861 5 35 0 0.556342 1.649510 0.009423 6 17 0 0.594798 5.332928 1.787171 7 17 0 -2.274884 4.471825 -0.002657 8 35 0 -3.206826 1.525476 -1.922957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.779442 0.000000 3 Cl 2.183171 4.404870 0.000000 4 Cl 4.407200 2.182334 6.366328 0.000000 5 Br 2.782057 2.780982 4.088451 4.090439 0.000000 6 Cl 4.408730 2.182797 5.272455 3.566050 4.090164 7 Cl 2.110746 2.110038 3.489348 3.490200 3.997681 8 Br 2.356721 4.563366 3.708295 5.386076 4.232129 6 7 8 6 Cl 0.000000 7 Cl 3.489995 0.000000 8 Br 6.535602 3.638275 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 -1.010163 0.369275 -0.352640 2 13 0 1.688312 -0.292824 -0.280855 3 17 0 -1.811718 2.234694 -1.155109 4 17 0 2.476253 -2.264204 0.224510 5 35 0 0.484082 0.869401 1.940163 6 17 0 3.305847 0.973439 -1.018935 7 17 0 0.245216 -0.507937 -1.805145 8 35 0 -2.783543 -1.109565 0.118836 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4767942 0.2594841 0.2516828 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 800.0316060619 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 695 LenP2D= 4150. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 3.35D-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= 0.993278 0.115621 -0.004896 -0.002562 Ang= 13.29 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) = -2352.34584316 A.U. after 13 cycles NFock= 13 Conv=0.38D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 695 LenP2D= 4150. 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 -0.028633154 -0.081112984 0.004182899 2 13 0.083496178 0.031790725 0.000276681 3 17 0.015761415 0.009751636 -0.014476980 4 17 -0.009788051 -0.015923064 0.014562395 5 35 -0.034877881 0.035399095 0.000037169 6 17 -0.009724538 -0.015996830 -0.014643594 7 17 -0.028555245 0.029006185 0.000372163 8 35 0.012321275 0.007085236 0.009689266 ------------------------------------------------------------------- Cartesian Forces: Max 0.083496178 RMS 0.029931019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.044122615 RMS 0.018960500 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 -- RFO/linear search Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.06054 0.08890 0.10735 0.14129 0.17088 Eigenvalues --- 0.17088 0.17124 0.17550 0.18895 0.19308 Eigenvalues --- 0.21069 0.21087 0.21110 0.21131 0.25665 Eigenvalues --- 1.18310 2.35147 2.63308 RFO step: Lambda=-3.35640461D-02 EMin= 6.05391470D-02 Quartic linear search produced a step of -0.34061. Iteration 1 RMS(Cart)= 0.08577882 RMS(Int)= 0.00426447 Iteration 2 RMS(Cart)= 0.00411345 RMS(Int)= 0.00121333 Iteration 3 RMS(Cart)= 0.00000455 RMS(Int)= 0.00121333 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00121333 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.12559 -0.02245 0.00795 -0.11139 -0.10344 4.02216 R2 5.25733 -0.02010 -0.17463 -0.00212 -0.17683 5.08049 R3 3.98873 0.04412 -0.07771 0.02750 -0.05012 3.93861 R4 4.45356 -0.01605 0.00465 -0.13055 -0.12589 4.32766 R5 4.12401 -0.02262 0.00807 -0.11231 -0.10424 4.01977 R6 5.25529 -0.02088 -0.17449 -0.00278 -0.17734 5.07796 R7 4.12489 -0.02269 0.00800 -0.11263 -0.10463 4.02026 R8 3.98739 0.04369 -0.07760 0.02732 -0.05018 3.93721 A1 1.92466 0.00093 0.00475 -0.00225 0.00129 1.92594 A2 1.89708 0.00832 0.00698 0.02478 0.02908 1.92617 A3 1.91074 0.01240 0.00056 0.06136 0.06019 1.97092 A4 1.89906 -0.03234 -0.02368 -0.11370 -0.13821 1.76084 A5 1.93060 0.00132 0.00438 0.00016 0.00365 1.93424 A6 1.90120 0.00937 0.00673 0.02946 0.03371 1.93491 A7 1.92722 0.00103 0.00458 -0.00115 0.00232 1.92954 A8 1.91217 0.01287 0.00047 0.06330 0.06203 1.97420 A9 1.89877 0.00871 0.00686 0.02686 0.03109 1.92986 A10 1.92676 0.00082 0.00465 -0.00195 0.00160 1.92836 A11 1.90011 -0.03200 -0.02375 -0.11355 -0.13817 1.76194 A12 1.89830 0.00854 0.00690 0.02623 0.03051 1.92881 A13 1.04634 0.03593 0.02989 0.09538 0.12565 1.17198 A14 1.43768 0.02842 0.01754 0.13186 0.15073 1.58841 D1 -2.08031 0.00891 0.00323 0.03982 0.04177 -2.03854 D2 -0.00111 -0.00019 0.00011 -0.00092 -0.00072 -0.00183 D3 2.08671 -0.00815 -0.00373 -0.03587 -0.03843 2.04828 D4 2.09764 -0.01279 -0.00427 -0.05393 -0.05892 2.03872 D5 0.00127 0.00022 -0.00012 0.00110 0.00089 0.00217 D6 -2.10474 0.01244 0.00477 0.05155 0.05729 -2.04744 D7 -2.08234 0.00874 0.00340 0.03907 0.04121 -2.04113 D8 2.08371 -0.00865 -0.00350 -0.03835 -0.04061 2.04311 D9 0.00111 0.00019 -0.00011 0.00093 0.00072 0.00183 D10 2.09981 -0.01282 -0.00441 -0.05404 -0.05926 2.04055 D11 -0.00128 -0.00022 0.00012 -0.00110 -0.00090 -0.00217 D12 -2.10154 0.01270 0.00454 0.05307 0.05842 -2.04312 Item Value Threshold Converged? Maximum Force 0.044123 0.000015 NO RMS Force 0.018961 0.000010 NO Maximum Displacement 0.247771 0.000060 NO RMS Displacement 0.085342 0.000040 NO Predicted change in Energy=-2.000071D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.210778 2.306885 -0.004080 2 13 0 -0.111129 4.411478 0.002480 3 17 0 -3.120531 1.571800 1.774185 4 17 0 0.631456 5.321824 -1.770848 5 35 0 0.425228 1.778416 0.007081 6 17 0 0.621461 5.323689 1.779312 7 17 0 -2.194507 4.391046 -0.002201 8 35 0 -3.194677 1.500696 -1.908434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.972858 0.000000 3 Cl 2.128433 4.501024 0.000000 4 Cl 4.504400 2.127170 6.380231 0.000000 5 Br 2.688481 2.687139 3.967084 3.969799 0.000000 6 Cl 4.505904 2.127428 5.298981 3.550174 3.968409 7 Cl 2.084225 2.083483 3.458499 3.461290 3.699855 8 Br 2.290101 4.651077 3.684051 5.409182 4.104880 6 7 8 6 Cl 0.000000 7 Cl 3.460244 0.000000 8 Br 6.540463 3.603912 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 -1.107334 0.435470 -0.281999 2 13 0 1.788156 -0.237642 -0.312709 3 17 0 -1.847446 2.389171 -0.688831 4 17 0 2.523716 -2.226573 -0.145510 5 35 0 0.449749 0.463206 1.909496 6 17 0 3.312135 1.182951 -0.743236 7 17 0 0.271208 -0.135376 -1.737249 8 35 0 -2.771580 -1.124483 -0.078547 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5156963 0.2654306 0.2507585 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 807.6191069755 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 695 LenP2D= 4168. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 4.09D-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= 0.995563 -0.093878 0.002897 -0.005696 Ang= -10.80 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) = -2352.37352621 A.U. after 11 cycles NFock= 11 Conv=0.41D-08 -V/T= 2.0096 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 695 LenP2D= 4168. 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 -0.006781083 -0.071161420 0.004730385 2 13 0.073495781 0.009500425 0.000343709 3 17 0.007495600 0.004870273 -0.004551028 4 17 -0.004856728 -0.007554680 0.004669598 5 35 -0.027604896 0.028143864 -0.000001839 6 17 -0.004815090 -0.007550339 -0.004744844 7 17 -0.041159430 0.041591893 0.000238570 8 35 0.004225846 0.002159983 -0.000684552 ------------------------------------------------------------------- Cartesian Forces: Max 0.073495781 RMS 0.025764350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051227465 RMS 0.015485475 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 -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -2.77D-02 DEPred=-2.00D-02 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 4.74D-01 DXNew= 8.4853D-01 1.4212D+00 Trust test= 1.38D+00 RLast= 4.74D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05264 0.09484 0.10709 0.12074 0.14976 Eigenvalues --- 0.17088 0.17088 0.18369 0.18637 0.19603 Eigenvalues --- 0.20058 0.20112 0.20197 0.20220 0.23677 Eigenvalues --- 1.21147 2.19854 2.67593 RFO step: Lambda=-7.95944224D-03 EMin= 5.26365524D-02 Quartic linear search produced a step of 0.84933. Iteration 1 RMS(Cart)= 0.08774786 RMS(Int)= 0.00562966 Iteration 2 RMS(Cart)= 0.00437060 RMS(Int)= 0.00294715 Iteration 3 RMS(Cart)= 0.00000530 RMS(Int)= 0.00294715 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00294715 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.02216 -0.00869 -0.08785 -0.00038 -0.08823 3.93392 R2 5.08049 -0.01678 -0.15019 0.07302 -0.07698 5.00352 R3 3.93861 0.05123 -0.04257 0.06168 0.01886 3.95747 R4 4.32766 -0.00201 -0.10693 0.09119 -0.01574 4.31192 R5 4.01977 -0.00882 -0.08854 -0.00105 -0.08959 3.93018 R6 5.07796 -0.01748 -0.15062 0.07229 -0.07812 4.99984 R7 4.02026 -0.00886 -0.08887 -0.00113 -0.09000 3.93026 R8 3.93721 0.05082 -0.04262 0.06144 0.01857 3.95578 A1 1.92594 -0.00008 0.00109 -0.00973 -0.01174 1.91420 A2 1.92617 0.00290 0.02470 -0.00428 0.01374 1.93991 A3 1.97092 0.00878 0.05112 0.04419 0.09146 2.06239 A4 1.76084 -0.01852 -0.11739 -0.03084 -0.15051 1.61033 A5 1.93424 0.00036 0.00310 -0.00740 -0.00657 1.92768 A6 1.93491 0.00372 0.02864 -0.00066 0.02182 1.95674 A7 1.92954 0.00007 0.00197 -0.00862 -0.00950 1.92004 A8 1.97420 0.00898 0.05269 0.04434 0.09320 2.06740 A9 1.92986 0.00320 0.02641 -0.00285 0.01701 1.94687 A10 1.92836 -0.00002 0.00136 -0.00847 -0.00982 1.91854 A11 1.76194 -0.01824 -0.11735 -0.03061 -0.15030 1.61165 A12 1.92881 0.00313 0.02592 -0.00257 0.01693 1.94574 A13 1.17198 0.02763 0.10672 0.02532 0.13543 1.30741 A14 1.58841 0.00913 0.12802 0.03613 0.16538 1.75379 D1 -2.03854 0.00610 0.03548 0.02422 0.05631 -1.98224 D2 -0.00183 -0.00011 -0.00061 -0.00035 -0.00071 -0.00253 D3 2.04828 -0.00548 -0.03264 -0.02048 -0.05009 1.99819 D4 2.03872 -0.00830 -0.05004 -0.02816 -0.07866 1.96006 D5 0.00217 0.00012 0.00076 0.00044 0.00098 0.00314 D6 -2.04744 0.00797 0.04866 0.02553 0.07540 -1.97204 D7 -2.04113 0.00591 0.03500 0.02304 0.05471 -1.98642 D8 2.04311 -0.00576 -0.03449 -0.02188 -0.05315 1.98996 D9 0.00183 0.00011 0.00061 0.00035 0.00071 0.00254 D10 2.04055 -0.00822 -0.05034 -0.02738 -0.07841 1.96214 D11 -0.00217 -0.00012 -0.00076 -0.00044 -0.00098 -0.00315 D12 -2.04312 0.00808 0.04962 0.02614 0.07655 -1.96656 Item Value Threshold Converged? Maximum Force 0.051227 0.000015 NO RMS Force 0.015485 0.000010 NO Maximum Displacement 0.210877 0.000060 NO RMS Displacement 0.087479 0.000040 NO Predicted change in Energy=-1.284817D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.308991 2.234089 -0.000129 2 13 0 -0.034727 4.512418 0.005586 3 17 0 -3.112374 1.549903 1.794338 4 17 0 0.659416 5.320461 -1.780649 5 35 0 0.316286 1.890007 0.009808 6 17 0 0.653519 5.322486 1.793237 7 17 0 -2.119141 4.319666 0.003523 8 35 0 -3.207465 1.456804 -1.948218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.219176 0.000000 3 Cl 2.081741 4.631203 0.000000 4 Cl 4.637605 2.079761 6.420595 0.000000 5 Br 2.647748 2.645801 3.880197 3.884776 0.000000 6 Cl 4.640132 2.079804 5.330509 3.573891 3.882815 7 Cl 2.094204 2.093308 3.444578 3.450397 3.440143 8 Br 2.281771 4.818755 3.744922 5.468884 4.054424 6 7 8 6 Cl 0.000000 7 Cl 3.449111 0.000000 8 Br 6.621872 3.631766 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 -1.215864 0.489985 -0.265291 2 13 0 1.917755 -0.245244 -0.319736 3 17 0 -1.834883 2.461579 -0.516842 4 17 0 2.542278 -2.227131 -0.233126 5 35 0 0.437819 0.330941 1.796409 6 17 0 3.351564 1.233911 -0.605880 7 17 0 0.298336 -0.005781 -1.624373 8 35 0 -2.814922 -1.132240 -0.131577 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5419645 0.2666140 0.2435438 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 808.1882978379 Hartrees. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 694 LenP2D= 4149. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.33D-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= 0.999526 -0.030659 0.002462 0.001124 Ang= -3.53 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) = -2352.38799870 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 2.0095 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 694 LenP2D= 4149. 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 0.009034294 -0.053698065 -0.004636907 2 13 0.052039502 -0.011124592 0.000120154 3 17 -0.000936963 -0.000607648 0.004969882 4 17 0.000612143 0.000890871 -0.005418945 5 35 -0.017784827 0.017788331 -0.000207568 6 17 0.000620244 0.000953777 0.005443893 7 17 -0.044860497 0.044444375 -0.000199848 8 35 0.001276104 0.001352950 -0.000070661 ------------------------------------------------------------------- Cartesian Forces: Max 0.053698065 RMS 0.020946292 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047621096 RMS 0.012526437 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 -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -1.45D-02 DEPred=-1.28D-02 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 4.26D-01 DXNew= 1.4270D+00 1.2793D+00 Trust test= 1.13D+00 RLast= 4.26D-01 DXMaxT set to 1.28D+00 ITU= 1 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.06004 0.09151 0.10079 0.10674 0.16059 Eigenvalues --- 0.17088 0.17088 0.18574 0.18684 0.18863 Eigenvalues --- 0.18866 0.19793 0.19909 0.20475 0.23917 Eigenvalues --- 1.23957 1.92386 2.71980 RFO step: Lambda=-4.53064088D-03 EMin= 6.00397265D-02 Quartic linear search produced a step of 0.28164. Iteration 1 RMS(Cart)= 0.03645701 RMS(Int)= 0.00115950 Iteration 2 RMS(Cart)= 0.00079431 RMS(Int)= 0.00087750 Iteration 3 RMS(Cart)= 0.00000066 RMS(Int)= 0.00087750 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.93392 0.00485 -0.02485 0.02508 0.00023 3.93415 R2 5.00352 -0.01271 -0.02168 0.06129 0.03960 5.04312 R3 3.95747 0.04733 0.00531 0.05465 0.05996 4.01743 R4 4.31192 -0.00090 -0.00443 -0.02984 -0.03427 4.27765 R5 3.93018 0.00520 -0.02523 0.02773 0.00250 3.93268 R6 4.99984 -0.01277 -0.02200 0.06119 0.03919 5.03903 R7 3.93026 0.00526 -0.02535 0.02808 0.00273 3.93299 R8 3.95578 0.04762 0.00523 0.05474 0.05998 4.01576 A1 1.91420 0.00005 -0.00331 -0.00435 -0.00871 1.90550 A2 1.93991 -0.00051 0.00387 -0.00476 -0.00275 1.93716 A3 2.06239 0.00309 0.02576 0.02346 0.04840 2.11079 A4 1.61033 -0.00300 -0.04239 -0.00936 -0.05247 1.55786 A5 1.92768 -0.00016 -0.00185 -0.00582 -0.00858 1.91910 A6 1.95674 -0.00090 0.00615 -0.00747 -0.00309 1.95364 A7 1.92004 -0.00032 -0.00268 -0.00671 -0.01043 1.90960 A8 2.06740 0.00340 0.02625 0.02559 0.05102 2.11842 A9 1.94687 -0.00079 0.00479 -0.00666 -0.00378 1.94309 A10 1.91854 -0.00011 -0.00277 -0.00575 -0.00950 1.90904 A11 1.61165 -0.00306 -0.04233 -0.00938 -0.05245 1.55919 A12 1.94574 -0.00068 0.00477 -0.00608 -0.00315 1.94260 A13 1.30741 0.01597 0.03814 0.00877 0.04764 1.35505 A14 1.75379 -0.00991 0.04658 0.00997 0.05729 1.81108 D1 -1.98224 0.00185 0.01586 0.01047 0.02522 -1.95702 D2 -0.00253 0.00009 -0.00020 0.00066 0.00050 -0.00204 D3 1.99819 -0.00221 -0.01411 -0.01272 -0.02580 1.97239 D4 1.96006 -0.00150 -0.02215 -0.01057 -0.03243 1.92763 D5 0.00314 -0.00015 0.00027 -0.00082 -0.00057 0.00257 D6 -1.97204 0.00160 0.02124 0.01150 0.03259 -1.93946 D7 -1.98642 0.00210 0.01541 0.01185 0.02611 -1.96031 D8 1.98996 -0.00212 -0.01497 -0.01231 -0.02619 1.96377 D9 0.00254 -0.00009 0.00020 -0.00066 -0.00050 0.00204 D10 1.96214 -0.00172 -0.02208 -0.01209 -0.03389 1.92825 D11 -0.00315 0.00015 -0.00027 0.00082 0.00057 -0.00257 D12 -1.96656 0.00176 0.02156 0.01252 0.03385 -1.93272 Item Value Threshold Converged? Maximum Force 0.047621 0.000015 NO RMS Force 0.012526 0.000010 NO Maximum Displacement 0.094207 0.000060 NO RMS Displacement 0.036597 0.000040 NO Predicted change in Energy=-3.092433D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.358843 2.193555 -0.001942 2 13 0 0.003791 4.560734 0.004680 3 17 0 -3.123901 1.530961 1.817348 4 17 0 0.675572 5.328327 -1.809272 5 35 0 0.294750 1.910115 0.007571 6 17 0 0.669414 5.330543 1.820153 7 17 0 -2.105733 4.304363 0.001790 8 35 0 -3.208528 1.447237 -1.962834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.344491 0.000000 3 Cl 2.081865 4.716752 0.000000 4 Cl 4.722384 2.081084 6.481385 0.000000 5 Br 2.668705 2.666542 3.886673 3.889745 0.000000 6 Cl 4.725575 2.081249 5.368992 3.629430 3.889107 7 Cl 2.125933 2.125048 3.467662 3.473341 3.390395 8 Br 2.263637 4.887123 3.782056 5.492966 4.045950 6 7 8 6 Cl 0.000000 7 Cl 3.472885 0.000000 8 Br 6.665545 3.638554 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 -1.278197 0.504176 -0.264429 2 13 0 1.979660 -0.249688 -0.325037 3 17 0 -1.854681 2.492721 -0.482410 4 17 0 2.560250 -2.246631 -0.247294 5 35 0 0.432307 0.305772 1.774394 6 17 0 3.373513 1.274990 -0.578281 7 17 0 0.301812 0.018383 -1.601277 8 35 0 -2.820713 -1.148035 -0.142379 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5399519 0.2647513 0.2391723 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 801.7018703233 Hartrees. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 694 LenP2D= 4132. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.14D-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= 0.999978 -0.006350 0.000658 -0.001503 Ang= -0.75 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) = -2352.39241174 A.U. after 10 cycles NFock= 10 Conv=0.52D-08 -V/T= 2.0095 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 694 LenP2D= 4132. 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 0.015537048 -0.039760200 -0.000799406 2 13 0.039630733 -0.015956915 0.000154886 3 17 -0.001603659 -0.000763142 0.003660329 4 17 0.000680176 0.001515655 -0.003418405 5 35 -0.015810789 0.015960585 -0.000139256 6 17 0.000666952 0.001533941 0.003379544 7 17 -0.037911660 0.037906017 -0.000096305 8 35 -0.001188801 -0.000435940 -0.002741387 ------------------------------------------------------------------- Cartesian Forces: Max 0.039760200 RMS 0.017177262 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037667481 RMS 0.010238568 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 -- RFO/linear search Update second derivatives using D2CorX and points 7 8 9 DE= -4.41D-03 DEPred=-3.09D-03 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 1.87D-01 DXNew= 2.1516D+00 5.6089D-01 Trust test= 1.43D+00 RLast= 1.87D-01 DXMaxT set to 1.28D+00 ITU= 1 1 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05925 0.08716 0.10053 0.10660 0.16491 Eigenvalues --- 0.17088 0.17096 0.18229 0.18249 0.18437 Eigenvalues --- 0.18446 0.19292 0.20321 0.20716 0.24953 Eigenvalues --- 1.24997 1.28686 2.73576 RFO step: Lambda=-2.29546166D-03 EMin= 5.92530744D-02 Quartic linear search produced a step of 0.96203. Iteration 1 RMS(Cart)= 0.03479303 RMS(Int)= 0.00089387 Iteration 2 RMS(Cart)= 0.00062565 RMS(Int)= 0.00062845 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00062845 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.93415 0.00403 0.00022 0.00868 0.00890 3.94305 R2 5.04312 -0.01299 0.03810 -0.01322 0.02489 5.06801 R3 4.01743 0.03767 0.05768 0.01857 0.07623 4.09366 R4 4.27765 0.00296 -0.03297 0.04553 0.01256 4.29022 R5 3.93268 0.00376 0.00240 0.00437 0.00677 3.93945 R6 5.03903 -0.01320 0.03771 -0.01362 0.02410 5.06314 R7 3.93299 0.00373 0.00263 0.00380 0.00643 3.93942 R8 4.01576 0.03763 0.05770 0.01844 0.07613 4.09189 A1 1.90550 0.00015 -0.00838 0.00025 -0.00899 1.89650 A2 1.93716 -0.00116 -0.00264 -0.00673 -0.01043 1.92673 A3 2.11079 0.00067 0.04656 0.00480 0.05107 2.16185 A4 1.55786 0.00217 -0.05048 0.00931 -0.04174 1.51611 A5 1.91910 -0.00001 -0.00825 0.00015 -0.00901 1.91010 A6 1.95364 -0.00136 -0.00298 -0.00636 -0.01041 1.94323 A7 1.90960 0.00005 -0.01004 0.00087 -0.01010 1.89950 A8 2.11842 0.00056 0.04909 0.00329 0.05208 2.17050 A9 1.94309 -0.00127 -0.00363 -0.00643 -0.01121 1.93188 A10 1.90904 0.00017 -0.00914 0.00117 -0.00886 1.90017 A11 1.55919 0.00223 -0.05046 0.00944 -0.04161 1.51758 A12 1.94260 -0.00122 -0.00303 -0.00628 -0.01040 1.93219 A13 1.35505 0.01011 0.04583 -0.00008 0.04640 1.40145 A14 1.81108 -0.01451 0.05511 -0.01866 0.03696 1.84803 D1 -1.95702 0.00045 0.02426 0.00373 0.02724 -1.92978 D2 -0.00204 0.00003 0.00048 0.00003 0.00048 -0.00156 D3 1.97239 -0.00058 -0.02482 -0.00315 -0.02722 1.94518 D4 1.92763 0.00082 -0.03120 0.00311 -0.02751 1.90012 D5 0.00257 -0.00007 -0.00055 -0.00007 -0.00060 0.00197 D6 -1.93946 -0.00080 0.03135 -0.00330 0.02746 -1.91200 D7 -1.96031 0.00048 0.02512 0.00317 0.02747 -1.93284 D8 1.96377 -0.00047 -0.02519 -0.00304 -0.02745 1.93632 D9 0.00204 -0.00003 -0.00048 -0.00003 -0.00048 0.00156 D10 1.92825 0.00087 -0.03261 0.00404 -0.02795 1.90030 D11 -0.00257 0.00007 0.00055 0.00007 0.00060 -0.00197 D12 -1.93272 -0.00086 0.03256 -0.00425 0.02772 -1.90499 Item Value Threshold Converged? Maximum Force 0.037667 0.000015 NO RMS Force 0.010239 0.000010 NO Maximum Displacement 0.075858 0.000060 NO RMS Displacement 0.034827 0.000040 NO Predicted change in Energy=-2.417673D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.398986 2.154295 -0.000663 2 13 0 0.043032 4.600841 0.005088 3 17 0 -3.127443 1.518687 1.848430 4 17 0 0.686734 5.330412 -1.838607 5 35 0 0.273607 1.931485 0.007268 6 17 0 0.682091 5.334344 1.848820 7 17 0 -2.101300 4.300014 0.002361 8 35 0 -3.211213 1.435757 -1.995202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.456742 0.000000 3 Cl 2.086574 4.790563 0.000000 4 Cl 4.794520 2.084667 6.532337 0.000000 5 Br 2.681877 2.679297 3.889399 3.889811 0.000000 6 Cl 4.798576 2.084651 5.391826 3.687432 3.890710 7 Cl 2.166272 2.165332 3.492380 3.496286 3.354123 8 Br 2.270286 4.960749 3.845439 5.512426 4.049642 6 7 8 6 Cl 0.000000 7 Cl 3.496644 0.000000 8 Br 6.718133 3.664169 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 -1.328246 0.529163 -0.258959 2 13 0 2.036012 -0.262482 -0.323244 3 17 0 -1.846378 2.541024 -0.453240 4 17 0 2.557262 -2.279792 -0.255462 5 35 0 0.430941 0.286275 1.750700 6 17 0 3.399262 1.297938 -0.552174 7 17 0 0.307375 0.038764 -1.591995 8 35 0 -2.839479 -1.161468 -0.148773 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5349060 0.2629433 0.2346476 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 794.7550411506 Hartrees. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 690 LenP2D= 4097. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.90D-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= 0.999987 -0.004933 0.000569 0.001251 Ang= -0.59 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) = -2352.39586877 A.U. after 10 cycles NFock= 10 Conv=0.76D-08 -V/T= 2.0096 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 690 LenP2D= 4097. 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 0.018682689 -0.027265282 -0.000796035 2 13 0.026776551 -0.019514485 0.000043363 3 17 -0.001719868 -0.000711569 0.000900085 4 17 0.000752351 0.001801799 -0.000922603 5 35 -0.013816450 0.013892272 -0.000116466 6 17 0.000745591 0.001808338 0.000927629 7 17 -0.030268950 0.030232962 -0.000108173 8 35 -0.001151914 -0.000244035 0.000072201 ------------------------------------------------------------------- Cartesian Forces: Max 0.030268950 RMS 0.013570871 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026955475 RMS 0.008154915 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 -- RFO/linear search Update second derivatives using D2CorX and points 8 9 10 DE= -3.46D-03 DEPred=-2.42D-03 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 1.80D-01 DXNew= 2.1516D+00 5.3909D-01 Trust test= 1.43D+00 RLast= 1.80D-01 DXMaxT set to 1.28D+00 ITU= 1 1 1 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.06047 0.08891 0.10017 0.10655 0.16840 Eigenvalues --- 0.17088 0.17095 0.17893 0.18081 0.18130 Eigenvalues --- 0.18156 0.19061 0.20678 0.20928 0.26076 Eigenvalues --- 0.84148 1.25912 2.74709 RFO step: Lambda=-2.33007193D-03 EMin= 6.04718034D-02 Quartic linear search produced a step of 0.68109. Iteration 1 RMS(Cart)= 0.02071392 RMS(Int)= 0.00038071 Iteration 2 RMS(Cart)= 0.00025075 RMS(Int)= 0.00028666 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00028666 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.94305 0.00161 0.00606 0.00110 0.00717 3.95022 R2 5.06801 -0.01314 0.01695 -0.02895 -0.01195 5.05606 R3 4.09366 0.02696 0.05192 0.01536 0.06722 4.16089 R4 4.29022 0.00043 0.00856 -0.02753 -0.01897 4.27125 R5 3.93945 0.00168 0.00461 0.00325 0.00786 3.94731 R6 5.06314 -0.01327 0.01642 -0.02914 -0.01267 5.05046 R7 3.93942 0.00169 0.00438 0.00346 0.00784 3.94726 R8 4.09189 0.02695 0.05185 0.01540 0.06719 4.15907 A1 1.89650 0.00046 -0.00613 0.00222 -0.00436 1.89214 A2 1.92673 -0.00098 -0.00710 -0.00443 -0.01190 1.91483 A3 2.16185 -0.00196 0.03478 -0.00119 0.03351 2.19536 A4 1.51611 0.00638 -0.02843 0.01424 -0.01447 1.50165 A5 1.91010 0.00022 -0.00613 0.00092 -0.00570 1.90440 A6 1.94323 -0.00127 -0.00709 -0.00625 -0.01373 1.92950 A7 1.89950 0.00041 -0.00688 0.00151 -0.00585 1.89365 A8 2.17050 -0.00219 0.03547 -0.00169 0.03370 2.20421 A9 1.93188 -0.00106 -0.00764 -0.00519 -0.01323 1.91866 A10 1.90017 0.00047 -0.00604 0.00192 -0.00458 1.89559 A11 1.51758 0.00641 -0.02834 0.01429 -0.01433 1.50325 A12 1.93219 -0.00105 -0.00709 -0.00504 -0.01249 1.91970 A13 1.40145 0.00450 0.03160 -0.00132 0.03079 1.43224 A14 1.84803 -0.01729 0.02517 -0.02721 -0.00199 1.84604 D1 -1.92978 -0.00114 0.01855 0.00001 0.01829 -1.91150 D2 -0.00156 0.00002 0.00033 0.00032 0.00064 -0.00092 D3 1.94518 0.00097 -0.01854 -0.00116 -0.01940 1.92578 D4 1.90012 0.00276 -0.01874 0.00696 -0.01141 1.88871 D5 0.00197 -0.00006 -0.00041 -0.00044 -0.00082 0.00115 D6 -1.91200 -0.00271 0.01870 -0.00654 0.01178 -1.90022 D7 -1.93284 -0.00114 0.01871 0.00014 0.01854 -1.91429 D8 1.93632 0.00111 -0.01870 -0.00058 -0.01900 1.91732 D9 0.00156 -0.00002 -0.00033 -0.00032 -0.00064 0.00092 D10 1.90030 0.00286 -0.01903 0.00712 -0.01154 1.88877 D11 -0.00197 0.00006 0.00041 0.00044 0.00083 -0.00115 D12 -1.90499 -0.00281 0.01888 -0.00669 0.01181 -1.89318 Item Value Threshold Converged? Maximum Force 0.026955 0.000015 NO RMS Force 0.008155 0.000010 NO Maximum Displacement 0.046489 0.000060 NO RMS Displacement 0.020638 0.000040 NO Predicted change in Energy=-1.780875D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.414298 2.129694 -0.001546 2 13 0 0.065998 4.614499 0.004344 3 17 0 -3.122628 1.513486 1.866123 4 17 0 0.689312 5.322461 -1.859382 5 35 0 0.255109 1.948608 0.005283 6 17 0 0.684741 5.327281 1.867723 7 17 0 -2.113850 4.310944 0.000864 8 35 0 -3.197862 1.438860 -2.005914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.510863 0.000000 3 Cl 2.090366 4.821809 0.000000 4 Cl 4.824697 2.088829 6.551226 0.000000 5 Br 2.675551 2.672590 3.880872 3.879226 0.000000 6 Cl 4.829365 2.088799 5.388979 3.727111 3.881842 7 Cl 2.201846 2.200886 3.510355 3.513033 3.345538 8 Br 2.260247 4.977811 3.873487 5.496721 4.028371 6 7 8 6 Cl 0.000000 7 Cl 3.514288 0.000000 8 Br 6.723056 3.667575 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 -1.355487 0.540350 -0.247915 2 13 0 2.060603 -0.267207 -0.313746 3 17 0 -1.839510 2.565694 -0.430493 4 17 0 2.545934 -2.298056 -0.256189 5 35 0 0.425692 0.272179 1.730482 6 17 0 3.402309 1.318938 -0.530656 7 17 0 0.306890 0.048754 -1.605472 8 35 0 -2.832324 -1.167935 -0.150786 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5324153 0.2638836 0.2336536 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 790.9126628666 Hartrees. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 690 LenP2D= 4087. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 7.20D-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= 0.999995 -0.003170 0.000432 0.000186 Ang= -0.37 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) = -2352.39872766 A.U. after 10 cycles NFock= 10 Conv=0.34D-08 -V/T= 2.0096 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 690 LenP2D= 4087. 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 0.020865742 -0.016697176 0.002467988 2 13 0.017235797 -0.020559019 0.000026121 3 17 -0.001651883 -0.000817870 -0.000800030 4 17 0.000867532 0.001773263 0.001019567 5 35 -0.012153813 0.012383839 -0.000020967 6 17 0.000850927 0.001744202 -0.001033558 7 17 -0.023529162 0.023756971 -0.000007605 8 35 -0.002485140 -0.001584210 -0.001651517 ------------------------------------------------------------------- Cartesian Forces: Max 0.023756971 RMS 0.010962673 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019031242 RMS 0.006789149 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 -- RFO/linear search Update second derivatives using D2CorX and points 8 9 10 11 DE= -2.86D-03 DEPred=-1.78D-03 R= 1.61D+00 TightC=F SS= 1.41D+00 RLast= 1.27D-01 DXNew= 2.1516D+00 3.8212D-01 Trust test= 1.61D+00 RLast= 1.27D-01 DXMaxT set to 1.28D+00 ITU= 1 1 1 1 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05817 0.09298 0.10284 0.10666 0.16982 Eigenvalues --- 0.17088 0.17096 0.17773 0.17940 0.18040 Eigenvalues --- 0.18148 0.18778 0.20834 0.21021 0.27495 Eigenvalues --- 0.45099 1.26369 2.75010 RFO step: Lambda=-2.93937047D-03 EMin= 5.81725391D-02 Quartic linear search produced a step of 1.52436. Iteration 1 RMS(Cart)= 0.03672716 RMS(Int)= 0.00071020 Iteration 2 RMS(Cart)= 0.00107912 RMS(Int)= 0.00025394 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00025394 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95022 0.00009 0.01092 -0.00061 0.01032 3.96054 R2 5.05606 -0.01269 -0.01822 -0.06242 -0.08053 4.97553 R3 4.16089 0.01903 0.10247 0.00749 0.10985 4.27073 R4 4.27125 0.00281 -0.02892 0.03915 0.01024 4.28148 R5 3.94731 -0.00005 0.01199 -0.00174 0.01025 3.95757 R6 5.05046 -0.01297 -0.01932 -0.06295 -0.08217 4.96829 R7 3.94726 -0.00007 0.01195 -0.00200 0.00994 3.95720 R8 4.15907 0.01883 0.10242 0.00739 0.10968 4.26875 A1 1.89214 0.00053 -0.00665 0.00210 -0.00499 1.88715 A2 1.91483 -0.00054 -0.01814 -0.00270 -0.02102 1.89381 A3 2.19536 -0.00364 0.05108 -0.00578 0.04516 2.24052 A4 1.50165 0.00786 -0.02205 0.01324 -0.00901 1.49264 A5 1.90440 0.00050 -0.00868 0.00262 -0.00653 1.89787 A6 1.92950 -0.00057 -0.02093 -0.00241 -0.02359 1.90591 A7 1.89365 0.00070 -0.00892 0.00298 -0.00637 1.88728 A8 2.20421 -0.00400 0.05138 -0.00710 0.04413 2.24834 A9 1.91866 -0.00043 -0.02016 -0.00221 -0.02261 1.89605 A10 1.89559 0.00064 -0.00699 0.00298 -0.00446 1.89113 A11 1.50325 0.00797 -0.02185 0.01340 -0.00866 1.49459 A12 1.91970 -0.00050 -0.01905 -0.00230 -0.02152 1.89818 A13 1.43224 0.00115 0.04693 0.00432 0.05194 1.48419 A14 1.84604 -0.01698 -0.00303 -0.03096 -0.03426 1.81178 D1 -1.91150 -0.00207 0.02787 -0.00158 0.02623 -1.88527 D2 -0.00092 -0.00002 0.00097 0.00002 0.00100 0.00008 D3 1.92578 0.00210 -0.02957 0.00216 -0.02729 1.89849 D4 1.88871 0.00335 -0.01740 0.00675 -0.01032 1.87839 D5 0.00115 0.00002 -0.00126 -0.00005 -0.00125 -0.00010 D6 -1.90022 -0.00342 0.01796 -0.00765 0.00996 -1.89026 D7 -1.91429 -0.00219 0.02827 -0.00227 0.02589 -1.88841 D8 1.91732 0.00219 -0.02896 0.00217 -0.02673 1.89059 D9 0.00092 0.00002 -0.00097 -0.00002 -0.00100 -0.00008 D10 1.88877 0.00357 -0.01758 0.00793 -0.00934 1.87942 D11 -0.00115 -0.00002 0.00126 0.00005 0.00125 0.00010 D12 -1.89318 -0.00355 0.01801 -0.00785 0.00983 -1.88335 Item Value Threshold Converged? Maximum Force 0.019031 0.000015 NO RMS Force 0.006789 0.000010 NO Maximum Displacement 0.080652 0.000060 NO RMS Displacement 0.036682 0.000040 NO Predicted change in Energy=-2.816939D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.418212 2.100519 0.000235 2 13 0 0.094453 4.617158 0.004429 3 17 0 -3.098309 1.511946 1.893258 4 17 0 0.689070 5.296399 -1.885269 5 35 0 0.212430 1.990698 0.004321 6 17 0 0.686126 5.303698 1.892199 7 17 0 -2.147926 4.344273 0.000721 8 35 0 -3.171110 1.441144 -2.032399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.556258 0.000000 3 Cl 2.095826 4.837742 0.000000 4 Cl 4.839832 2.094253 6.553136 0.000000 5 Br 2.632937 2.629108 3.841651 3.837368 0.000000 6 Cl 4.845287 2.094061 5.357177 3.777476 3.842453 7 Cl 2.259975 2.258926 3.536524 3.537238 3.333258 8 Br 2.265664 4.989954 3.926970 5.457621 3.987303 6 7 8 6 Cl 0.000000 7 Cl 3.539780 0.000000 8 Br 6.723100 3.688990 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 -1.373369 0.565912 -0.222674 2 13 0 2.079996 -0.280882 -0.287322 3 17 0 -1.796188 2.612029 -0.387351 4 17 0 2.503256 -2.331526 -0.247216 5 35 0 0.418912 0.250404 1.680098 6 17 0 3.404209 1.329206 -0.485227 7 17 0 0.308738 0.064134 -1.646128 8 35 0 -2.828237 -1.169282 -0.147223 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5310917 0.2672431 0.2332484 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 786.7907007548 Hartrees. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 690 LenP2D= 4079. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 7.33D-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= 0.999985 -0.004490 0.000714 0.003142 Ang= -0.63 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) = -2352.40295798 A.U. after 11 cycles NFock= 11 Conv=0.16D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 690 LenP2D= 4079. 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 0.019869901 -0.003248631 0.002776451 2 13 0.003714542 -0.019560481 -0.000086878 3 17 -0.001649563 -0.001237204 -0.003070126 4 17 0.001321039 0.001826548 0.003289593 5 35 -0.008068923 0.008292946 0.000072587 6 17 0.001292433 0.001755181 -0.003270100 7 17 -0.013939344 0.014170598 0.000044865 8 35 -0.002540086 -0.001998956 0.000243609 ------------------------------------------------------------------- Cartesian Forces: Max 0.019869901 RMS 0.007621308 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015067015 RMS 0.005366755 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 -- RFO/linear search Update second derivatives using D2CorX and points 9 10 11 12 DE= -4.23D-03 DEPred=-2.82D-03 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 2.26D-01 DXNew= 2.1516D+00 6.7800D-01 Trust test= 1.50D+00 RLast= 2.26D-01 DXMaxT set to 1.28D+00 ITU= 1 1 1 1 1 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05025 0.09222 0.10315 0.10697 0.17088 Eigenvalues --- 0.17093 0.17109 0.17700 0.17820 0.17976 Eigenvalues --- 0.18043 0.18278 0.20987 0.21103 0.27668 Eigenvalues --- 0.36379 1.26900 2.74914 RFO step: Lambda=-2.75218107D-03 EMin= 5.02520566D-02 Quartic linear search produced a step of 0.77085. Iteration 1 RMS(Cart)= 0.03536305 RMS(Int)= 0.00067422 Iteration 2 RMS(Cart)= 0.00123718 RMS(Int)= 0.00012229 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00012229 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.96054 -0.00189 0.00795 -0.00169 0.00627 3.96680 R2 4.97553 -0.01038 -0.06208 -0.04812 -0.11026 4.86527 R3 4.27073 0.00825 0.08468 0.00151 0.08626 4.35699 R4 4.28148 0.00121 0.00789 -0.01406 -0.00617 4.27532 R5 3.95757 -0.00200 0.00790 -0.00107 0.00683 3.96439 R6 4.96829 -0.01063 -0.06334 -0.04833 -0.11174 4.85655 R7 3.95720 -0.00201 0.00767 -0.00092 0.00675 3.96395 R8 4.26875 0.00806 0.08455 0.00152 0.08614 4.35489 A1 1.88715 0.00081 -0.00385 0.00446 0.00046 1.88761 A2 1.89381 0.00049 -0.01620 0.00244 -0.01389 1.87993 A3 2.24052 -0.00607 0.03481 -0.01966 0.01490 2.25543 A4 1.49264 0.00921 -0.00695 0.02387 0.01691 1.50955 A5 1.89787 0.00090 -0.00504 0.00432 -0.00083 1.89704 A6 1.90591 0.00053 -0.01818 0.00138 -0.01698 1.88893 A7 1.88728 0.00110 -0.00491 0.00486 -0.00015 1.88713 A8 2.24834 -0.00645 0.03402 -0.02051 0.01326 2.26160 A9 1.89605 0.00069 -0.01743 0.00245 -0.01515 1.88090 A10 1.89113 0.00091 -0.00344 0.00446 0.00088 1.89201 A11 1.49459 0.00931 -0.00668 0.02396 0.01726 1.51185 A12 1.89818 0.00053 -0.01659 0.00207 -0.01465 1.88353 A13 1.48419 -0.00345 0.04004 -0.00928 0.03047 1.51466 A14 1.81178 -0.01507 -0.02641 -0.03855 -0.06465 1.74713 D1 -1.88527 -0.00352 0.02022 -0.01020 0.01006 -1.87520 D2 0.00008 -0.00005 0.00077 0.00008 0.00090 0.00098 D3 1.89849 0.00360 -0.02104 0.00960 -0.01143 1.88706 D4 1.87839 0.00393 -0.00796 0.01245 0.00447 1.88286 D5 -0.00010 0.00006 -0.00096 -0.00010 -0.00101 -0.00111 D6 -1.89026 -0.00405 0.00768 -0.01286 -0.00512 -1.89537 D7 -1.88841 -0.00368 0.01995 -0.01046 0.00950 -1.87891 D8 1.89059 0.00366 -0.02061 0.00999 -0.01066 1.87993 D9 -0.00008 0.00005 -0.00077 -0.00008 -0.00090 -0.00098 D10 1.87942 0.00419 -0.00720 0.01320 0.00592 1.88534 D11 0.00010 -0.00006 0.00096 0.00010 0.00101 0.00111 D12 -1.88335 -0.00414 0.00758 -0.01263 -0.00501 -1.88836 Item Value Threshold Converged? Maximum Force 0.015067 0.000015 NO RMS Force 0.005367 0.000010 NO Maximum Displacement 0.090035 0.000060 NO RMS Displacement 0.035666 0.000040 NO Predicted change in Energy=-2.156363D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.397496 2.094000 0.000453 2 13 0 0.099885 4.594776 0.003917 3 17 0 -3.068881 1.512836 1.902527 4 17 0 0.686705 5.265868 -1.895115 5 35 0 0.176192 2.025932 0.002902 6 17 0 0.683662 5.273919 1.900764 7 17 0 -2.195571 4.390760 -0.000636 8 35 0 -3.137973 1.447744 -2.037317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.534233 0.000000 3 Cl 2.099142 4.810837 0.000000 4 Cl 4.813130 2.097866 6.527768 0.000000 5 Br 2.574589 2.569978 3.795041 3.789496 0.000000 6 Cl 4.818361 2.097632 5.312939 3.795888 3.795896 7 Cl 2.305620 2.304508 3.559094 3.558423 3.349281 8 Br 2.262400 4.955216 3.940987 5.406150 3.934524 6 7 8 6 Cl 0.000000 7 Cl 3.561639 0.000000 8 Br 6.689767 3.701018 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 -1.362128 0.574918 -0.198845 2 13 0 2.065350 -0.285013 -0.259793 3 17 0 -1.760461 2.630289 -0.351086 4 17 0 2.464492 -2.344357 -0.230966 5 35 0 0.410928 0.235322 1.636763 6 17 0 3.390231 1.330703 -0.444756 7 17 0 0.307377 0.070387 -1.706852 8 35 0 -2.810063 -1.162412 -0.138634 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5330478 0.2720175 0.2355865 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 785.9436161141 Hartrees. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 690 LenP2D= 4084. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.99D-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= 0.999994 -0.002617 0.000515 0.002110 Ang= -0.39 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) = -2352.40628248 A.U. after 9 cycles NFock= 9 Conv=0.96D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 690 LenP2D= 4084. 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 0.015605464 0.005493939 0.004329072 2 13 -0.004577149 -0.014640996 -0.000126463 3 17 -0.001455807 -0.001488068 -0.003996232 4 17 0.001580505 0.001644640 0.004304298 5 35 -0.003942574 0.004216455 0.000178090 6 17 0.001542829 0.001541649 -0.004285522 7 17 -0.005712944 0.006066110 0.000147838 8 35 -0.003040324 -0.002833729 -0.000551082 ------------------------------------------------------------------- Cartesian Forces: Max 0.015605464 RMS 0.005459413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010394775 RMS 0.004269597 Search for a local minimum. Step number 13 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 10 11 12 13 DE= -3.32D-03 DEPred=-2.16D-03 R= 1.54D+00 TightC=F SS= 1.41D+00 RLast= 2.17D-01 DXNew= 2.1516D+00 6.5201D-01 Trust test= 1.54D+00 RLast= 2.17D-01 DXMaxT set to 1.28D+00 ITU= 1 1 1 1 1 1 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04263 0.09422 0.10232 0.10736 0.17074 Eigenvalues --- 0.17088 0.17093 0.17412 0.17838 0.17915 Eigenvalues --- 0.18038 0.18241 0.20933 0.21052 0.26064 Eigenvalues --- 0.32849 1.27011 2.74097 RFO step: Lambda=-1.90800118D-03 EMin= 4.26329600D-02 Quartic linear search produced a step of 0.77913. Iteration 1 RMS(Cart)= 0.03295722 RMS(Int)= 0.00076794 Iteration 2 RMS(Cart)= 0.00093405 RMS(Int)= 0.00037568 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00037568 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.96680 -0.00274 0.00488 -0.00499 -0.00010 3.96670 R2 4.86527 -0.00670 -0.08591 -0.01747 -0.10368 4.76159 R3 4.35699 0.00128 0.06721 -0.01040 0.05712 4.41411 R4 4.27532 0.00230 -0.00480 0.01894 0.01413 4.28945 R5 3.96439 -0.00293 0.00532 -0.00527 0.00005 3.96445 R6 4.85655 -0.00697 -0.08706 -0.01751 -0.10487 4.75169 R7 3.96395 -0.00295 0.00526 -0.00527 -0.00002 3.96393 R8 4.35489 0.00098 0.06711 -0.01045 0.05699 4.41188 A1 1.88761 0.00091 0.00036 0.00494 0.00525 1.89286 A2 1.87993 0.00126 -0.01082 0.00778 -0.00330 1.87663 A3 2.25543 -0.00700 0.01161 -0.02919 -0.01780 2.23762 A4 1.50955 0.00767 0.01318 0.02026 0.03343 1.54298 A5 1.89704 0.00125 -0.00065 0.00647 0.00583 1.90287 A6 1.88893 0.00155 -0.01323 0.00879 -0.00475 1.88418 A7 1.88713 0.00135 -0.00012 0.00650 0.00635 1.89349 A8 2.26160 -0.00733 0.01033 -0.02981 -0.01970 2.24189 A9 1.88090 0.00159 -0.01180 0.00883 -0.00330 1.87760 A10 1.89201 0.00106 0.00069 0.00543 0.00608 1.89809 A11 1.51185 0.00780 0.01345 0.02033 0.03378 1.54562 A12 1.88353 0.00136 -0.01141 0.00809 -0.00362 1.87991 A13 1.51466 -0.00508 0.02374 -0.01666 0.00570 1.52036 A14 1.74713 -0.01039 -0.05037 -0.02392 -0.07291 1.67422 D1 -1.87520 -0.00395 0.00784 -0.01534 -0.00761 -1.88281 D2 0.00098 -0.00010 0.00070 -0.00038 0.00035 0.00133 D3 1.88706 0.00417 -0.00891 0.01600 0.00724 1.89430 D4 1.88286 0.00355 0.00348 0.01233 0.01569 1.89854 D5 -0.00111 0.00012 -0.00079 0.00044 -0.00033 -0.00144 D6 -1.89537 -0.00377 -0.00399 -0.01340 -0.01720 -1.91257 D7 -1.87891 -0.00416 0.00740 -0.01578 -0.00854 -1.88745 D8 1.87993 0.00417 -0.00831 0.01588 0.00770 1.88763 D9 -0.00098 0.00010 -0.00070 0.00038 -0.00035 -0.00133 D10 1.88534 0.00385 0.00461 0.01321 0.01767 1.90301 D11 0.00111 -0.00012 0.00079 -0.00044 0.00033 0.00144 D12 -1.88836 -0.00380 -0.00391 -0.01304 -0.01682 -1.90517 Item Value Threshold Converged? Maximum Force 0.010395 0.000015 NO RMS Force 0.004270 0.000010 NO Maximum Displacement 0.092905 0.000060 NO RMS Displacement 0.033234 0.000040 NO Predicted change in Energy=-1.761259D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.364304 2.107160 0.001648 2 13 0 0.087159 4.561374 0.004222 3 17 0 -3.044278 1.511093 1.895983 4 17 0 0.689954 5.243702 -1.885812 5 35 0 0.154720 2.047797 0.003415 6 17 0 0.686322 5.251455 1.892294 7 17 0 -2.244341 4.439924 -0.000575 8 35 0 -3.118709 1.443331 -2.033680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.468839 0.000000 3 Cl 2.099087 4.763284 0.000000 4 Cl 4.767483 2.097895 6.494523 0.000000 5 Br 2.519723 2.514485 3.755456 3.750929 0.000000 6 Cl 4.771525 2.097623 5.282774 3.778116 3.756846 7 Cl 2.335847 2.334666 3.579787 3.579143 3.387887 8 Br 2.269880 4.914553 3.930952 5.382434 3.902624 6 7 8 6 Cl 0.000000 7 Cl 3.581943 0.000000 8 Br 6.662833 3.725266 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 -1.328659 0.573518 -0.183891 2 13 0 2.032549 -0.282061 -0.239650 3 17 0 -1.737935 2.627364 -0.326640 4 17 0 2.445904 -2.338653 -0.212626 5 35 0 0.407274 0.228977 1.609662 6 17 0 3.378938 1.316838 -0.415099 7 17 0 0.307682 0.070366 -1.773044 8 35 0 -2.803233 -1.151248 -0.127605 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5366703 0.2748621 0.2381457 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 786.7647432117 Hartrees. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 690 LenP2D= 4091. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.46D-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= 0.999999 -0.000720 0.000235 0.001549 Ang= -0.20 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) = -2352.40868703 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 690 LenP2D= 4091. 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 0.008077012 0.008767342 0.002562681 2 13 -0.008278588 -0.007424879 -0.000159595 3 17 -0.001171324 -0.001426287 -0.003539098 4 17 0.001484226 0.001300277 0.003775653 5 35 -0.000534196 0.000636027 0.000171150 6 17 0.001458468 0.001209118 -0.003729837 7 17 0.001091262 -0.000835197 0.000147102 8 35 -0.002126860 -0.002226401 0.000771945 ------------------------------------------------------------------- Cartesian Forces: Max 0.008767342 RMS 0.003745264 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006412529 RMS 0.002990004 Search for a local minimum. Step number 14 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 12 13 14 DE= -2.40D-03 DEPred=-1.76D-03 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 1.96D-01 DXNew= 2.1516D+00 5.8747D-01 Trust test= 1.37D+00 RLast= 1.96D-01 DXMaxT set to 1.28D+00 ITU= 1 1 1 1 1 1 1 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04517 0.09065 0.10428 0.10769 0.16438 Eigenvalues --- 0.16910 0.17088 0.17105 0.18115 0.18164 Eigenvalues --- 0.18227 0.18540 0.20718 0.20901 0.23521 Eigenvalues --- 0.29609 1.26769 2.72836 RFO step: Lambda=-1.15604449D-03 EMin= 4.51730450D-02 Quartic linear search produced a step of 0.53246. Iteration 1 RMS(Cart)= 0.02390868 RMS(Int)= 0.00048903 Iteration 2 RMS(Cart)= 0.00037842 RMS(Int)= 0.00029758 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00029758 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.96670 -0.00241 -0.00006 -0.00365 -0.00370 3.96300 R2 4.76159 -0.00251 -0.05521 0.00708 -0.04830 4.71328 R3 4.41411 -0.00321 0.03041 -0.02193 0.00866 4.42278 R4 4.28945 0.00067 0.00753 -0.00680 0.00072 4.29017 R5 3.96445 -0.00255 0.00003 -0.00379 -0.00377 3.96068 R6 4.75169 -0.00260 -0.05584 0.00743 -0.04858 4.70311 R7 3.96393 -0.00254 -0.00001 -0.00356 -0.00357 3.96037 R8 4.41188 -0.00343 0.03034 -0.02192 0.00861 4.42049 A1 1.89286 0.00097 0.00279 0.00568 0.00819 1.90105 A2 1.87663 0.00163 -0.00176 0.00973 0.00761 1.88424 A3 2.23762 -0.00622 -0.00948 -0.02946 -0.03902 2.19860 A4 1.54298 0.00423 0.01780 0.01223 0.02987 1.57284 A5 1.90287 0.00128 0.00310 0.00652 0.00936 1.91222 A6 1.88418 0.00190 -0.00253 0.01046 0.00754 1.89172 A7 1.89349 0.00133 0.00338 0.00671 0.00979 1.90328 A8 2.24189 -0.00641 -0.01049 -0.02961 -0.04018 2.20171 A9 1.87760 0.00189 -0.00176 0.01046 0.00829 1.88589 A10 1.89809 0.00106 0.00324 0.00564 0.00859 1.90668 A11 1.54562 0.00431 0.01798 0.01219 0.03002 1.57564 A12 1.87991 0.00170 -0.00193 0.00980 0.00749 1.88740 A13 1.52036 -0.00416 0.00304 -0.01792 -0.01555 1.50481 A14 1.67422 -0.00437 -0.03882 -0.00650 -0.04433 1.62989 D1 -1.88281 -0.00334 -0.00405 -0.01531 -0.01963 -1.90244 D2 0.00133 -0.00010 0.00018 -0.00039 -0.00021 0.00111 D3 1.89430 0.00352 0.00386 0.01560 0.01975 1.91404 D4 1.89854 0.00263 0.00835 0.01112 0.01964 1.91819 D5 -0.00144 0.00011 -0.00017 0.00042 0.00025 -0.00119 D6 -1.91257 -0.00282 -0.00916 -0.01144 -0.02075 -1.93332 D7 -1.88745 -0.00349 -0.00455 -0.01541 -0.02027 -1.90772 D8 1.88763 0.00349 0.00410 0.01551 0.01990 1.90753 D9 -0.00133 0.00010 -0.00019 0.00039 0.00021 -0.00112 D10 1.90301 0.00286 0.00941 0.01148 0.02108 1.92409 D11 0.00144 -0.00011 0.00017 -0.00042 -0.00025 0.00119 D12 -1.90517 -0.00279 -0.00895 -0.01120 -0.02033 -1.92550 Item Value Threshold Converged? Maximum Force 0.006413 0.000015 NO RMS Force 0.002990 0.000010 NO Maximum Displacement 0.050562 0.000060 NO RMS Displacement 0.023973 0.000040 NO Predicted change in Energy=-9.435029D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.339178 2.127254 0.001069 2 13 0 0.067593 4.536339 0.004218 3 17 0 -3.041146 1.502501 1.875867 4 17 0 0.700425 5.243159 -1.864668 5 35 0 0.153757 2.049053 0.003682 6 17 0 0.695067 5.248842 1.872567 7 17 0 -2.270586 4.466680 -0.000877 8 35 0 -3.119409 1.432008 -2.014363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.405327 0.000000 3 Cl 2.097127 4.729853 0.000000 4 Cl 4.735930 2.095902 6.479466 0.000000 5 Br 2.494163 2.488778 3.743154 3.740573 0.000000 6 Cl 4.738508 2.095736 5.290971 3.737243 3.744916 7 Cl 2.340432 2.339223 3.591975 3.592151 3.423796 8 Br 2.270263 4.885542 3.891656 5.398000 3.894466 6 7 8 6 Cl 0.000000 7 Cl 3.593976 0.000000 8 Br 6.650313 3.739499 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 -1.299902 0.556601 -0.182460 2 13 0 2.003801 -0.267467 -0.234507 3 17 0 -1.757991 2.598328 -0.321907 4 17 0 2.469292 -2.310769 -0.202263 5 35 0 0.406146 0.230860 1.607552 6 17 0 3.372974 1.309789 -0.406954 7 17 0 0.307680 0.064855 -1.810799 8 35 0 -2.800830 -1.145609 -0.120888 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5416707 0.2745283 0.2396634 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 788.2266159767 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 694 LenP2D= 4105. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.05D-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 0.000803 -0.000019 -0.001746 Ang= 0.22 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -2352.41000843 A.U. after 10 cycles NFock= 10 Conv=0.29D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 694 LenP2D= 4105. 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 0.003147303 0.007836392 0.001881668 2 13 -0.007426326 -0.002504167 -0.000114149 3 17 -0.000771592 -0.001009302 -0.002246126 4 17 0.001037987 0.000843461 0.002396076 5 35 0.000396025 -0.000362396 0.000136417 6 17 0.001026905 0.000782611 -0.002362598 7 17 0.004141426 -0.003902410 0.000133947 8 35 -0.001551728 -0.001684191 0.000174764 ------------------------------------------------------------------- Cartesian Forces: Max 0.007836392 RMS 0.002855603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004564161 RMS 0.001963299 Search for a local minimum. Step number 15 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 12 13 14 15 DE= -1.32D-03 DEPred=-9.44D-04 R= 1.40D+00 TightC=F SS= 1.41D+00 RLast= 1.26D-01 DXNew= 2.1516D+00 3.7758D-01 Trust test= 1.40D+00 RLast= 1.26D-01 DXMaxT set to 1.28D+00 ITU= 1 1 1 1 1 1 1 1 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04649 0.08026 0.10310 0.10779 0.15668 Eigenvalues --- 0.16645 0.17088 0.17098 0.18374 0.18417 Eigenvalues --- 0.18455 0.18918 0.19986 0.20467 0.20748 Eigenvalues --- 0.28922 1.26351 2.71797 RFO step: Lambda=-6.27185906D-04 EMin= 4.64894484D-02 Quartic linear search produced a step of 0.75501. Iteration 1 RMS(Cart)= 0.02410003 RMS(Int)= 0.00052340 Iteration 2 RMS(Cart)= 0.00041557 RMS(Int)= 0.00028827 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00028827 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.96300 -0.00145 -0.00280 -0.00145 -0.00425 3.95875 R2 4.71328 -0.00039 -0.03647 0.00966 -0.02687 4.68642 R3 4.42278 -0.00435 0.00654 -0.03125 -0.02465 4.39812 R4 4.29017 0.00089 0.00055 0.00970 0.01025 4.30042 R5 3.96068 -0.00154 -0.00284 -0.00156 -0.00440 3.95628 R6 4.70311 -0.00041 -0.03668 0.01009 -0.02665 4.67646 R7 3.96037 -0.00153 -0.00269 -0.00147 -0.00416 3.95621 R8 4.42049 -0.00456 0.00650 -0.03126 -0.02470 4.39579 A1 1.90105 0.00080 0.00619 0.00407 0.00983 1.91088 A2 1.88424 0.00138 0.00575 0.00830 0.01366 1.89790 A3 2.19860 -0.00421 -0.02946 -0.01886 -0.04834 2.15026 A4 1.57284 0.00108 0.02255 -0.00267 0.01962 1.59246 A5 1.91222 0.00106 0.00706 0.00506 0.01167 1.92390 A6 1.89172 0.00164 0.00569 0.00967 0.01494 1.90665 A7 1.90328 0.00106 0.00740 0.00487 0.01180 1.91508 A8 2.20171 -0.00427 -0.03034 -0.01848 -0.04882 2.15289 A9 1.88589 0.00157 0.00626 0.00904 0.01487 1.90075 A10 1.90668 0.00086 0.00649 0.00409 0.01013 1.91681 A11 1.57564 0.00114 0.02266 -0.00276 0.01964 1.59528 A12 1.88740 0.00144 0.00565 0.00862 0.01387 1.90126 A13 1.50481 -0.00196 -0.01174 -0.00657 -0.01831 1.48650 A14 1.62989 -0.00026 -0.03347 0.01200 -0.02095 1.60894 D1 -1.90244 -0.00204 -0.01482 -0.00880 -0.02392 -1.92636 D2 0.00111 -0.00008 -0.00016 -0.00045 -0.00064 0.00048 D3 1.91404 0.00221 0.01491 0.00953 0.02477 1.93881 D4 1.91819 0.00148 0.01483 0.00485 0.02003 1.93821 D5 -0.00119 0.00009 0.00019 0.00047 0.00068 -0.00051 D6 -1.93332 -0.00164 -0.01567 -0.00519 -0.02122 -1.95454 D7 -1.90772 -0.00214 -0.01530 -0.00878 -0.02442 -1.93215 D8 1.90753 0.00215 0.01502 0.00914 0.02448 1.93201 D9 -0.00112 0.00008 0.00016 0.00045 0.00064 -0.00048 D10 1.92409 0.00162 0.01591 0.00485 0.02113 1.94522 D11 0.00119 -0.00009 -0.00019 -0.00047 -0.00068 0.00051 D12 -1.92550 -0.00158 -0.01535 -0.00493 -0.02063 -1.94613 Item Value Threshold Converged? Maximum Force 0.004564 0.000015 NO RMS Force 0.001963 0.000010 NO Maximum Displacement 0.050895 0.000060 NO RMS Displacement 0.024230 0.000040 NO Predicted change in Energy=-6.302748D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.321343 2.147796 0.000599 2 13 0 0.048386 4.519511 0.004587 3 17 0 -3.050503 1.489149 1.850743 4 17 0 0.716601 5.255978 -1.837735 5 35 0 0.156558 2.047200 0.004695 6 17 0 0.709664 5.259229 1.848067 7 17 0 -2.277331 4.474765 -0.000376 8 35 0 -3.135510 1.412207 -1.993085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.352710 0.000000 3 Cl 2.094880 4.711104 0.000000 4 Cl 4.719043 2.093573 6.479578 0.000000 5 Br 2.479945 2.474677 3.742265 3.742253 0.000000 6 Cl 4.720291 2.093535 5.324694 3.685810 3.744473 7 Cl 2.327385 2.326153 3.596990 3.598584 3.437574 8 Br 2.275684 4.876806 3.845538 5.444031 3.902826 6 7 8 6 Cl 0.000000 7 Cl 3.599203 0.000000 8 Br 6.658783 3.753216 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 -1.275613 0.536634 -0.186900 2 13 0 1.983045 -0.250397 -0.235799 3 17 0 -1.796111 2.561088 -0.325434 4 17 0 2.514346 -2.275037 -0.195827 5 35 0 0.407548 0.236300 1.609455 6 17 0 3.376969 1.302159 -0.407365 7 17 0 0.310011 0.058594 -1.822136 8 35 0 -2.809985 -1.142493 -0.116368 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5489942 0.2722095 0.2397267 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 789.9730152866 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 694 LenP2D= 4111. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.75D-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= 0.999995 0.001415 -0.000093 -0.002735 Ang= 0.35 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) = -2352.41081758 A.U. after 10 cycles NFock= 10 Conv=0.21D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 694 LenP2D= 4111. 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 -0.000633196 0.004084561 0.000107363 2 13 -0.004138785 0.000782956 -0.000050721 3 17 -0.000354091 -0.000450388 -0.000712425 4 17 0.000441718 0.000357224 0.000718392 5 35 0.000708135 -0.000781709 0.000049897 6 17 0.000444228 0.000334074 -0.000698345 7 17 0.003949100 -0.003817635 0.000059687 8 35 -0.000417109 -0.000509084 0.000526152 ------------------------------------------------------------------- Cartesian Forces: Max 0.004138785 RMS 0.001699396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003336533 RMS 0.001072215 Search for a local minimum. Step number 16 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 12 13 14 15 16 DE= -8.09D-04 DEPred=-6.30D-04 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 1.20D-01 DXNew= 2.1516D+00 3.6099D-01 Trust test= 1.28D+00 RLast= 1.20D-01 DXMaxT set to 1.28D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04804 0.06169 0.10269 0.10781 0.13422 Eigenvalues --- 0.16406 0.17088 0.17098 0.18562 0.18611 Eigenvalues --- 0.18639 0.18760 0.19230 0.20236 0.20605 Eigenvalues --- 0.29305 1.25911 2.71026 RFO step: Lambda=-2.70494249D-04 EMin= 4.80364193D-02 Quartic linear search produced a step of 0.42946. Iteration 1 RMS(Cart)= 0.01614075 RMS(Int)= 0.00015275 Iteration 2 RMS(Cart)= 0.00014803 RMS(Int)= 0.00008728 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008728 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95875 -0.00036 -0.00182 0.00016 -0.00166 3.95709 R2 4.68642 0.00080 -0.01154 0.01989 0.00835 4.69476 R3 4.39812 -0.00321 -0.01059 -0.02369 -0.03427 4.36385 R4 4.30042 -0.00015 0.00440 -0.00417 0.00023 4.30065 R5 3.95628 -0.00037 -0.00189 0.00024 -0.00165 3.95463 R6 4.67646 0.00088 -0.01144 0.02032 0.00887 4.68533 R7 3.95621 -0.00036 -0.00179 0.00031 -0.00148 3.95473 R8 4.39579 -0.00334 -0.01061 -0.02368 -0.03428 4.36151 A1 1.91088 0.00051 0.00422 0.00149 0.00557 1.91645 A2 1.89790 0.00076 0.00587 0.00428 0.01005 1.90795 A3 2.15026 -0.00166 -0.02076 -0.00562 -0.02638 2.12388 A4 1.59246 -0.00081 0.00842 -0.00694 0.00140 1.59386 A5 1.92390 0.00060 0.00501 0.00163 0.00649 1.93038 A6 1.90665 0.00089 0.00641 0.00505 0.01134 1.91800 A7 1.91508 0.00057 0.00507 0.00146 0.00639 1.92147 A8 2.15289 -0.00158 -0.02097 -0.00483 -0.02580 2.12709 A9 1.90075 0.00081 0.00638 0.00446 0.01072 1.91148 A10 1.91681 0.00050 0.00435 0.00118 0.00539 1.92220 A11 1.59528 -0.00080 0.00844 -0.00705 0.00130 1.59659 A12 1.90126 0.00077 0.00595 0.00437 0.01022 1.91148 A13 1.48650 -0.00014 -0.00787 -0.00288 -0.01068 1.47582 A14 1.60894 0.00176 -0.00900 0.01686 0.00797 1.61692 D1 -1.92636 -0.00062 -0.01027 -0.00236 -0.01271 -1.93908 D2 0.00048 -0.00003 -0.00027 -0.00021 -0.00049 -0.00001 D3 1.93881 0.00070 0.01064 0.00271 0.01344 1.95226 D4 1.93821 0.00039 0.00860 -0.00012 0.00860 1.94682 D5 -0.00051 0.00003 0.00029 0.00022 0.00052 0.00001 D6 -1.95454 -0.00045 -0.00911 0.00032 -0.00892 -1.96346 D7 -1.93215 -0.00062 -0.01049 -0.00205 -0.01263 -1.94478 D8 1.93201 0.00062 0.01051 0.00233 0.01292 1.94493 D9 -0.00048 0.00003 0.00027 0.00021 0.00049 0.00001 D10 1.94522 0.00041 0.00908 -0.00060 0.00860 1.95383 D11 0.00051 -0.00003 -0.00029 -0.00022 -0.00052 -0.00001 D12 -1.94613 -0.00038 -0.00886 0.00047 -0.00851 -1.95464 Item Value Threshold Converged? Maximum Force 0.003337 0.000015 NO RMS Force 0.001072 0.000010 NO Maximum Displacement 0.030381 0.000060 NO RMS Displacement 0.016146 0.000040 NO Predicted change in Energy=-2.194423D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.319413 2.156013 -0.000346 2 13 0 0.040854 4.518240 0.004644 3 17 0 -3.064683 1.480157 1.836126 4 17 0 0.726695 5.271392 -1.823408 5 35 0 0.162319 2.041846 0.004995 6 17 0 0.718866 5.272989 1.835017 7 17 0 -2.266529 4.464656 -0.000287 8 35 0 -3.151587 1.400542 -1.979246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.339311 0.000000 3 Cl 2.094001 4.714725 0.000000 4 Cl 4.723125 2.092699 6.491548 0.000000 5 Br 2.484362 2.479371 3.752609 3.753871 0.000000 6 Cl 4.723900 2.092752 5.357314 3.658433 3.754865 7 Cl 2.309248 2.308011 3.593980 3.596385 3.430647 8 Br 2.275806 4.883395 3.817192 5.481682 3.915413 6 7 8 6 Cl 0.000000 7 Cl 3.596433 0.000000 8 Br 6.672694 3.753451 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 -1.270436 0.523891 -0.192804 2 13 0 1.979905 -0.240275 -0.241084 3 17 0 -1.828771 2.537125 -0.334197 4 17 0 2.549860 -2.253379 -0.196864 5 35 0 0.409139 0.241212 1.615834 6 17 0 3.383604 1.302071 -0.415458 7 17 0 0.311470 0.054594 -1.808341 8 35 0 -2.817651 -1.143327 -0.116601 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5534602 0.2699872 0.2389381 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 790.8707235009 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 694 LenP2D= 4116. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.71D-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= 0.999997 0.001079 -0.000105 -0.002281 Ang= 0.29 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) = -2352.41107880 A.U. after 9 cycles NFock= 9 Conv=0.90D-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 -0.000504514 0.000748103 -0.000142602 2 13 -0.000840336 0.000566882 0.000003960 3 17 -0.000098509 -0.000084598 0.000049252 4 17 0.000064575 0.000077420 -0.000072406 5 35 -0.000139759 0.000085975 0.000009066 6 17 0.000070072 0.000071887 0.000072089 7 17 0.001511072 -0.001402688 0.000019562 8 35 -0.000062602 -0.000062981 0.000061078 ------------------------------------------------------------------- Cartesian Forces: Max 0.001511072 RMS 0.000508343 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001151786 RMS 0.000399896 Search for a local minimum. Step number 17 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 12 13 14 15 16 17 DE= -2.61D-04 DEPred=-2.19D-04 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 7.49D-02 DXNew= 2.1516D+00 2.2471D-01 Trust test= 1.19D+00 RLast= 7.49D-02 DXMaxT set to 1.28D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04361 0.06153 0.10068 0.10755 0.10859 Eigenvalues --- 0.16329 0.17088 0.17098 0.18589 0.18645 Eigenvalues --- 0.18654 0.18687 0.19247 0.20162 0.20565 Eigenvalues --- 0.29312 1.25723 2.70944 RFO step: Lambda=-3.16771418D-05 EMin= 4.36068291D-02 Quartic linear search produced a step of 0.24047. Iteration 1 RMS(Cart)= 0.00541520 RMS(Int)= 0.00001520 Iteration 2 RMS(Cart)= 0.00002240 RMS(Int)= 0.00000734 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000734 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95709 0.00011 -0.00040 0.00106 0.00066 3.95774 R2 4.69476 0.00017 0.00201 0.00070 0.00270 4.69746 R3 4.36385 -0.00091 -0.00824 -0.00489 -0.01313 4.35072 R4 4.30065 -0.00001 0.00006 0.00081 0.00087 4.30152 R5 3.95463 0.00011 -0.00040 0.00105 0.00065 3.95528 R6 4.68533 0.00022 0.00213 0.00078 0.00291 4.68824 R7 3.95473 0.00011 -0.00036 0.00102 0.00066 3.95539 R8 4.36151 -0.00102 -0.00824 -0.00491 -0.01315 4.34836 A1 1.91645 0.00021 0.00134 -0.00007 0.00126 1.91771 A2 1.90795 0.00020 0.00242 -0.00012 0.00229 1.91024 A3 2.12388 -0.00021 -0.00634 0.00350 -0.00284 2.12104 A4 1.59386 -0.00084 0.00034 -0.00604 -0.00571 1.58816 A5 1.93038 0.00024 0.00156 -0.00005 0.00150 1.93189 A6 1.91800 0.00026 0.00273 0.00017 0.00290 1.92089 A7 1.92147 0.00020 0.00154 -0.00026 0.00127 1.92274 A8 2.12709 -0.00011 -0.00620 0.00402 -0.00219 2.12490 A9 1.91148 0.00019 0.00258 -0.00019 0.00238 1.91386 A10 1.92220 0.00018 0.00130 -0.00019 0.00111 1.92331 A11 1.59659 -0.00083 0.00031 -0.00607 -0.00576 1.59083 A12 1.91148 0.00019 0.00246 -0.00008 0.00237 1.91386 A13 1.47582 0.00052 -0.00257 0.00438 0.00179 1.47761 A14 1.61692 0.00115 0.00192 0.00773 0.00968 1.62659 D1 -1.93908 0.00008 -0.00306 0.00252 -0.00054 -1.93961 D2 -0.00001 -0.00001 -0.00012 0.00000 -0.00012 -0.00013 D3 1.95226 -0.00004 0.00323 -0.00233 0.00091 1.95317 D4 1.94682 -0.00006 0.00207 -0.00243 -0.00035 1.94646 D5 0.00001 0.00001 0.00013 0.00000 0.00013 0.00014 D6 -1.96346 0.00005 -0.00215 0.00245 0.00030 -1.96316 D7 -1.94478 0.00010 -0.00304 0.00270 -0.00034 -1.94512 D8 1.94493 -0.00009 0.00311 -0.00257 0.00054 1.94548 D9 0.00001 0.00001 0.00012 0.00000 0.00012 0.00013 D10 1.95383 -0.00009 0.00207 -0.00270 -0.00063 1.95319 D11 -0.00001 -0.00001 -0.00013 0.00000 -0.00013 -0.00014 D12 -1.95464 0.00009 -0.00205 0.00259 0.00054 -1.95410 Item Value Threshold Converged? Maximum Force 0.001152 0.000015 NO RMS Force 0.000400 0.000010 NO Maximum Displacement 0.015694 0.000060 NO RMS Displacement 0.005408 0.000040 NO Predicted change in Energy=-2.648497D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.322061 2.155202 -0.000606 2 13 0 0.041915 4.521192 0.004708 3 17 0 -3.069596 1.478015 1.834851 4 17 0 0.728951 5.276365 -1.822457 5 35 0 0.161195 2.043151 0.005044 6 17 0 0.721101 5.277631 1.834347 7 17 0 -2.258225 4.456617 -0.000214 8 35 0 -3.156758 1.397660 -1.978178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.344596 0.000000 3 Cl 2.094348 4.721425 0.000000 4 Cl 4.729637 2.093045 6.498640 0.000000 5 Br 2.485789 2.480910 3.755740 3.757097 0.000000 6 Cl 4.730481 2.093101 5.367166 3.656812 3.757886 7 Cl 2.302300 2.301052 3.591358 3.593852 3.417373 8 Br 2.276264 4.890787 3.814872 5.492480 3.919010 6 7 8 6 Cl 0.000000 7 Cl 3.593892 0.000000 8 Br 6.680368 3.751923 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 -1.272917 0.522479 -0.193677 2 13 0 1.983476 -0.239009 -0.242287 3 17 0 -1.836199 2.534656 -0.335626 4 17 0 2.558049 -2.251173 -0.198743 5 35 0 0.409651 0.241362 1.614385 6 17 0 3.387260 1.303681 -0.417124 7 17 0 0.312387 0.055305 -1.796533 8 35 0 -2.821158 -1.144422 -0.117700 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5547919 0.2694489 0.2383796 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 790.9989159112 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 694 LenP2D= 4116. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.76D-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 -0.000033 0.000001 -0.000436 Ang= -0.05 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) = -2352.41110616 A.U. after 8 cycles NFock= 8 Conv=0.18D-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 -0.000128688 -0.000239159 -0.000129653 2 13 0.000143095 0.000169091 0.000010603 3 17 -0.000042088 -0.000005006 -0.000011723 4 17 -0.000012495 0.000023246 0.000000396 5 35 0.000019343 -0.000069308 -0.000000761 6 17 -0.000006398 0.000021263 -0.000002199 7 17 0.000021988 0.000070667 0.000004387 8 35 0.000005243 0.000029207 0.000128949 ------------------------------------------------------------------- Cartesian Forces: Max 0.000239159 RMS 0.000084424 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000161915 RMS 0.000075895 Search for a local minimum. Step number 18 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 12 13 14 15 16 17 18 DE= -2.74D-05 DEPred=-2.65D-05 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 2.39D-02 DXNew= 2.1516D+00 7.1794D-02 Trust test= 1.03D+00 RLast= 2.39D-02 DXMaxT set to 1.28D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 1 0 Eigenvalues --- 0.04773 0.05931 0.10151 0.10408 0.10776 Eigenvalues --- 0.16356 0.17088 0.17098 0.18498 0.18556 Eigenvalues --- 0.18616 0.18645 0.19137 0.20188 0.20583 Eigenvalues --- 0.28715 1.25751 2.71082 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 RFO step: Lambda=-4.50549554D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.04313 -0.04313 Iteration 1 RMS(Cart)= 0.00082800 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95774 0.00001 0.00003 -0.00009 -0.00006 3.95768 R2 4.69746 0.00009 0.00012 0.00186 0.00198 4.69944 R3 4.35072 0.00014 -0.00057 0.00078 0.00021 4.35093 R4 4.30152 -0.00012 0.00004 -0.00119 -0.00115 4.30036 R5 3.95528 0.00000 0.00003 -0.00012 -0.00010 3.95518 R6 4.68824 0.00014 0.00013 0.00190 0.00202 4.69026 R7 3.95539 0.00000 0.00003 -0.00013 -0.00010 3.95528 R8 4.34836 0.00006 -0.00057 0.00075 0.00018 4.34854 A1 1.91771 0.00008 0.00005 0.00018 0.00024 1.91795 A2 1.91024 0.00001 0.00010 -0.00023 -0.00013 1.91011 A3 2.12104 -0.00008 -0.00012 0.00023 0.00011 2.12114 A4 1.58816 -0.00015 -0.00025 -0.00050 -0.00075 1.58741 A5 1.93189 0.00009 0.00006 0.00020 0.00027 1.93216 A6 1.92089 0.00004 0.00012 -0.00009 0.00003 1.92093 A7 1.92274 0.00007 0.00005 0.00010 0.00015 1.92289 A8 2.12490 -0.00002 -0.00009 0.00051 0.00042 2.12532 A9 1.91386 0.00000 0.00010 -0.00028 -0.00018 1.91368 A10 1.92331 0.00006 0.00005 0.00011 0.00016 1.92347 A11 1.59083 -0.00015 -0.00025 -0.00051 -0.00076 1.59007 A12 1.91386 0.00001 0.00010 -0.00022 -0.00012 1.91374 A13 1.47761 0.00014 0.00008 0.00025 0.00032 1.47793 A14 1.62659 0.00016 0.00042 0.00076 0.00118 1.62778 D1 -1.93961 0.00003 -0.00002 0.00042 0.00040 -1.93922 D2 -0.00013 0.00000 -0.00001 0.00000 0.00000 -0.00014 D3 1.95317 -0.00001 0.00004 -0.00027 -0.00023 1.95294 D4 1.94646 0.00003 -0.00002 -0.00004 -0.00005 1.94641 D5 0.00014 0.00000 0.00001 0.00000 0.00000 0.00015 D6 -1.96316 -0.00004 0.00001 0.00000 0.00001 -1.96315 D7 -1.94512 0.00005 -0.00001 0.00049 0.00048 -1.94464 D8 1.94548 -0.00004 0.00002 -0.00043 -0.00040 1.94507 D9 0.00013 0.00000 0.00001 0.00000 0.00000 0.00014 D10 1.95319 0.00001 -0.00003 -0.00014 -0.00017 1.95303 D11 -0.00014 0.00000 -0.00001 0.00000 0.00000 -0.00015 D12 -1.95410 -0.00001 0.00002 0.00012 0.00015 -1.95395 Item Value Threshold Converged? Maximum Force 0.000162 0.000015 NO RMS Force 0.000076 0.000010 NO Maximum Displacement 0.001790 0.000060 NO RMS Displacement 0.000828 0.000040 NO Predicted change in Energy=-5.966035D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.322641 2.154408 -0.000755 2 13 0 0.042748 4.521842 0.004712 3 17 0 -3.070543 1.477862 1.834751 4 17 0 0.729021 5.277194 -1.822607 5 35 0 0.161677 2.042714 0.004973 6 17 0 0.721185 5.278365 1.834531 7 17 0 -2.257449 4.455899 -0.000281 8 35 0 -3.157476 1.397552 -1.977830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.346616 0.000000 3 Cl 2.094315 4.723076 0.000000 4 Cl 4.731129 2.092994 6.499837 0.000000 5 Br 2.486834 2.481979 3.756913 3.758163 0.000000 6 Cl 4.732045 2.093045 5.368521 3.657146 3.758958 7 Cl 2.302414 2.301148 3.591262 3.593662 3.416966 8 Br 2.275655 4.892146 3.814418 5.493685 3.919760 6 7 8 6 Cl 0.000000 7 Cl 3.593778 0.000000 8 Br 6.681227 3.751564 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 -1.273964 0.522220 -0.193502 2 13 0 1.984596 -0.238864 -0.242259 3 17 0 -1.837520 2.534226 -0.336291 4 17 0 2.559164 -2.250988 -0.199240 5 35 0 0.409753 0.241482 1.614986 6 17 0 3.387596 1.304378 -0.417861 7 17 0 0.312401 0.055176 -1.795509 8 35 0 -2.821356 -1.144657 -0.117951 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5547515 0.2693331 0.2382974 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 790.9190726881 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4115. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.77D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000020 -0.000008 -0.000094 Ang= 0.01 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) = -2352.41110686 A.U. after 7 cycles NFock= 7 Conv=0.30D-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 0.000065703 -0.000141941 -0.000009156 2 13 0.000076993 0.000005167 0.000009579 3 17 -0.000034082 -0.000014085 -0.000006102 4 17 0.000003736 0.000022814 0.000001072 5 35 -0.000072690 0.000030726 0.000000574 6 17 0.000008729 0.000020911 -0.000002839 7 17 -0.000007694 0.000101685 0.000004823 8 35 -0.000040696 -0.000025278 0.000002048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000141941 RMS 0.000046547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000135221 RMS 0.000045284 Search for a local minimum. Step number 19 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 12 13 14 15 16 17 18 19 DE= -7.07D-07 DEPred=-5.97D-07 R= 1.19D+00 Trust test= 1.19D+00 RLast= 3.62D-03 DXMaxT set to 1.28D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 1 0 Eigenvalues --- 0.05688 0.06345 0.09898 0.10743 0.10986 Eigenvalues --- 0.15164 0.16459 0.17088 0.17102 0.18550 Eigenvalues --- 0.18612 0.18650 0.19037 0.20202 0.20467 Eigenvalues --- 0.23320 1.25689 2.70795 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 RFO step: Lambda=-1.63727420D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.20873 -0.19958 -0.00915 Iteration 1 RMS(Cart)= 0.00065305 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95768 0.00001 -0.00001 0.00003 0.00002 3.95770 R2 4.69944 -0.00003 0.00044 -0.00047 -0.00003 4.69940 R3 4.35093 0.00014 -0.00008 0.00052 0.00044 4.35137 R4 4.30036 0.00002 -0.00023 0.00024 0.00000 4.30037 R5 3.95518 0.00001 -0.00001 0.00000 -0.00001 3.95517 R6 4.69026 0.00001 0.00045 -0.00044 0.00001 4.69027 R7 3.95528 0.00001 -0.00002 0.00000 -0.00002 3.95526 R8 4.34854 0.00005 -0.00008 0.00048 0.00039 4.34893 A1 1.91795 0.00005 0.00006 0.00030 0.00036 1.91831 A2 1.91011 0.00001 -0.00001 -0.00002 -0.00003 1.91009 A3 2.12114 -0.00008 0.00000 -0.00041 -0.00041 2.12073 A4 1.58741 -0.00008 -0.00021 -0.00037 -0.00058 1.58683 A5 1.93216 0.00006 0.00007 0.00037 0.00044 1.93260 A6 1.92093 0.00004 0.00003 0.00015 0.00018 1.92111 A7 1.92289 0.00004 0.00004 0.00026 0.00030 1.92319 A8 2.12532 -0.00004 0.00007 -0.00016 -0.00010 2.12522 A9 1.91368 0.00001 -0.00002 -0.00004 -0.00006 1.91362 A10 1.92347 0.00004 0.00004 0.00025 0.00029 1.92376 A11 1.59007 -0.00008 -0.00021 -0.00037 -0.00058 1.58949 A12 1.91374 0.00001 0.00000 0.00001 0.00001 1.91375 A13 1.47793 0.00010 0.00008 0.00055 0.00063 1.47856 A14 1.62778 0.00006 0.00034 0.00019 0.00053 1.62830 D1 -1.93922 0.00001 0.00008 0.00012 0.00019 -1.93902 D2 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D3 1.95294 0.00001 -0.00004 0.00007 0.00003 1.95296 D4 1.94641 0.00003 -0.00001 0.00018 0.00016 1.94657 D5 0.00015 0.00000 0.00000 0.00000 0.00001 0.00015 D6 -1.96315 -0.00004 0.00000 -0.00028 -0.00027 -1.96342 D7 -1.94464 0.00002 0.00010 0.00015 0.00025 -1.94439 D8 1.94507 -0.00001 -0.00008 -0.00009 -0.00017 1.94491 D9 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D10 1.95303 0.00001 -0.00004 0.00012 0.00008 1.95311 D11 -0.00015 0.00000 0.00000 0.00000 -0.00001 -0.00015 D12 -1.95395 -0.00002 0.00004 -0.00013 -0.00010 -1.95405 Item Value Threshold Converged? Maximum Force 0.000135 0.000015 NO RMS Force 0.000045 0.000010 NO Maximum Displacement 0.001531 0.000060 NO RMS Displacement 0.000653 0.000040 NO Predicted change in Energy=-2.037940D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.322808 2.153873 -0.000850 2 13 0 0.043379 4.522138 0.004757 3 17 0 -3.071243 1.477517 1.834521 4 17 0 0.729381 5.277883 -1.822494 5 35 0 0.161526 2.042966 0.004951 6 17 0 0.721582 5.278950 1.834531 7 17 0 -2.257009 4.455581 -0.000297 8 35 0 -3.158286 1.396928 -1.977622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.347768 0.000000 3 Cl 2.094326 4.724259 0.000000 4 Cl 4.732197 2.092988 6.500868 0.000000 5 Br 2.486816 2.481986 3.757374 3.758551 0.000000 6 Cl 4.733185 2.093035 5.369954 3.657034 3.759337 7 Cl 2.302648 2.301356 3.591434 3.593760 3.416146 8 Br 2.275657 4.893610 3.813988 5.495437 3.920346 6 7 8 6 Cl 0.000000 7 Cl 3.593958 0.000000 8 Br 6.682512 3.751995 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 -1.274444 0.522012 -0.193164 2 13 0 1.985389 -0.238683 -0.241984 3 17 0 -1.838600 2.533828 -0.336425 4 17 0 2.560362 -2.250695 -0.199466 5 35 0 0.409877 0.241432 1.614761 6 17 0 3.388162 1.304711 -0.417938 7 17 0 0.312584 0.055197 -1.794917 8 35 0 -2.822017 -1.144717 -0.118030 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5548816 0.2692208 0.2382046 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 790.8567030926 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4115. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.78D-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 -0.000010 -0.000001 -0.000058 Ang= -0.01 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) = -2352.41110715 A.U. after 6 cycles NFock= 6 Conv=0.64D-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 0.000063824 -0.000084247 -0.000001835 2 13 0.000011929 -0.000002683 0.000007597 3 17 -0.000018870 -0.000013288 -0.000004887 4 17 0.000008452 0.000013271 0.000001316 5 35 -0.000040054 -0.000003355 -0.000000968 6 17 0.000012284 0.000011695 -0.000002427 7 17 -0.000012473 0.000099282 0.000002073 8 35 -0.000025092 -0.000020676 -0.000000869 ------------------------------------------------------------------- Cartesian Forces: Max 0.000099282 RMS 0.000032386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000104619 RMS 0.000025610 Search for a local minimum. Step number 20 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 12 13 14 15 16 17 18 19 20 DE= -2.82D-07 DEPred=-2.04D-07 R= 1.38D+00 Trust test= 1.38D+00 RLast= 1.63D-03 DXMaxT set to 1.28D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 1 0 Eigenvalues --- 0.05353 0.06215 0.07899 0.10799 0.11500 Eigenvalues --- 0.12278 0.16545 0.17088 0.17103 0.18558 Eigenvalues --- 0.18608 0.18689 0.19036 0.20187 0.20343 Eigenvalues --- 0.21604 1.25601 2.70071 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 RFO step: Lambda=-6.32735269D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.88540 -0.99660 0.08555 0.02565 Iteration 1 RMS(Cart)= 0.00060403 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95770 0.00001 0.00001 0.00002 0.00003 3.95773 R2 4.69940 -0.00003 -0.00032 0.00012 -0.00020 4.69920 R3 4.35137 0.00010 0.00070 0.00001 0.00071 4.35209 R4 4.30037 0.00002 0.00011 -0.00003 0.00008 4.30045 R5 3.95517 0.00001 -0.00002 0.00003 0.00002 3.95519 R6 4.69027 0.00002 -0.00029 0.00017 -0.00012 4.69015 R7 3.95526 0.00001 -0.00002 0.00003 0.00001 3.95527 R8 4.34893 0.00002 0.00067 -0.00002 0.00064 4.34957 A1 1.91831 0.00002 0.00026 0.00008 0.00034 1.91865 A2 1.91009 0.00001 -0.00007 0.00011 0.00004 1.91013 A3 2.12073 -0.00005 -0.00031 -0.00042 -0.00072 2.12001 A4 1.58683 -0.00002 -0.00028 0.00008 -0.00020 1.58663 A5 1.93260 0.00003 0.00033 0.00011 0.00044 1.93304 A6 1.92111 0.00002 0.00008 0.00018 0.00026 1.92137 A7 1.92319 0.00001 0.00021 0.00006 0.00028 1.92346 A8 2.12522 -0.00003 -0.00008 -0.00033 -0.00041 2.12482 A9 1.91362 0.00001 -0.00009 0.00011 0.00002 1.91365 A10 1.92376 0.00001 0.00021 0.00006 0.00027 1.92404 A11 1.58949 -0.00001 -0.00028 0.00007 -0.00021 1.58929 A12 1.91375 0.00001 -0.00004 0.00014 0.00011 1.91385 A13 1.47856 0.00003 0.00048 -0.00010 0.00038 1.47894 A14 1.62830 0.00000 0.00009 -0.00005 0.00003 1.62834 D1 -1.93902 -0.00001 0.00014 -0.00016 -0.00002 -1.93904 D2 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D3 1.95296 0.00002 0.00003 0.00025 0.00028 1.95324 D4 1.94657 0.00002 0.00016 0.00013 0.00029 1.94686 D5 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D6 -1.96342 -0.00002 -0.00025 -0.00019 -0.00044 -1.96386 D7 -1.94439 0.00000 0.00018 -0.00017 0.00001 -1.94438 D8 1.94491 0.00001 -0.00012 0.00019 0.00007 1.94498 D9 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D10 1.95311 0.00001 0.00010 0.00012 0.00022 1.95333 D11 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D12 -1.95405 -0.00001 -0.00011 -0.00011 -0.00023 -1.95428 Item Value Threshold Converged? Maximum Force 0.000105 0.000015 NO RMS Force 0.000026 0.000010 NO Maximum Displacement 0.001458 0.000060 NO RMS Displacement 0.000604 0.000040 NO Predicted change in Energy=-1.038056D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.322801 2.153576 -0.000956 2 13 0 0.043767 4.522274 0.004811 3 17 0 -3.071840 1.477092 1.834140 4 17 0 0.729852 5.278498 -1.822221 5 35 0 0.161451 2.043144 0.004917 6 17 0 0.722092 5.279435 1.834401 7 17 0 -2.256959 4.455660 -0.000323 8 35 0 -3.159040 1.396156 -1.977275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.348344 0.000000 3 Cl 2.094342 4.725101 0.000000 4 Cl 4.732952 2.092996 6.501732 0.000000 5 Br 2.486712 2.481921 3.757744 3.758860 0.000000 6 Cl 4.734015 2.093039 5.371380 3.656630 3.759642 7 Cl 2.303026 2.301696 3.591818 3.594080 3.415987 8 Br 2.275701 4.894819 3.813272 5.497281 3.920885 6 7 8 6 Cl 0.000000 7 Cl 3.594378 0.000000 8 Br 6.683705 3.752687 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 -1.274649 0.521685 -0.192916 2 13 0 1.985915 -0.238414 -0.241775 3 17 0 -1.839732 2.533236 -0.336485 4 17 0 2.561670 -2.250218 -0.199562 5 35 0 0.409987 0.241377 1.614615 6 17 0 3.388695 1.304963 -0.417868 7 17 0 0.312772 0.055155 -1.794906 8 35 0 -2.822683 -1.144687 -0.118017 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5550158 0.2691003 0.2381253 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 790.7919148671 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4115. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.78D-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 -0.000005 0.000000 -0.000062 Ang= -0.01 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) = -2352.41110727 A.U. after 6 cycles NFock= 6 Conv=0.73D-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 0.000026386 -0.000035595 -0.000001966 2 13 -0.000043362 0.000023755 0.000005342 3 17 0.000000349 -0.000004499 0.000001643 4 17 0.000003909 -0.000001341 -0.000001882 5 35 -0.000023924 -0.000020690 -0.000002639 6 17 0.000006189 -0.000002778 0.000001277 7 17 0.000032867 0.000046751 -0.000000496 8 35 -0.000002414 -0.000005603 -0.000001279 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046751 RMS 0.000019196 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000046010 RMS 0.000012077 Search for a local minimum. Step number 21 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 12 13 14 15 16 17 18 19 20 21 DE= -1.23D-07 DEPred=-1.04D-07 R= 1.18D+00 Trust test= 1.18D+00 RLast= 1.70D-03 DXMaxT set to 1.28D+00 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 1 ITU= 0 Eigenvalues --- 0.05164 0.06319 0.07531 0.10690 0.11089 Eigenvalues --- 0.11661 0.16602 0.17088 0.17106 0.18567 Eigenvalues --- 0.18607 0.18717 0.19093 0.20058 0.20262 Eigenvalues --- 0.21345 1.25505 2.69134 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.16828 -0.25096 0.06423 0.01992 -0.00147 Iteration 1 RMS(Cart)= 0.00008289 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95773 0.00000 0.00001 0.00001 0.00002 3.95775 R2 4.69920 -0.00003 -0.00006 -0.00002 -0.00008 4.69912 R3 4.35209 0.00005 0.00006 0.00004 0.00010 4.35219 R4 4.30045 0.00000 0.00004 -0.00001 0.00003 4.30048 R5 3.95519 0.00000 0.00001 0.00001 0.00001 3.95520 R6 4.69015 0.00002 -0.00005 0.00002 -0.00004 4.69012 R7 3.95527 0.00000 0.00001 0.00001 0.00001 3.95528 R8 4.34957 -0.00003 0.00005 0.00001 0.00006 4.34964 A1 1.91865 0.00000 0.00003 -0.00002 0.00000 1.91865 A2 1.91013 0.00000 0.00002 0.00001 0.00003 1.91016 A3 2.12001 -0.00001 -0.00009 0.00000 -0.00009 2.11991 A4 1.58663 0.00000 0.00002 -0.00001 0.00001 1.58663 A5 1.93304 0.00000 0.00003 -0.00002 0.00002 1.93306 A6 1.92137 0.00001 0.00003 0.00004 0.00007 1.92144 A7 1.92346 -0.00001 0.00002 -0.00004 -0.00002 1.92344 A8 2.12482 0.00000 -0.00007 0.00002 -0.00005 2.12477 A9 1.91365 0.00001 0.00002 0.00002 0.00003 1.91368 A10 1.92404 -0.00001 0.00002 -0.00003 -0.00001 1.92403 A11 1.58929 0.00000 0.00002 -0.00001 0.00000 1.58929 A12 1.91385 0.00001 0.00002 0.00004 0.00006 1.91392 A13 1.47894 0.00000 0.00001 0.00002 0.00003 1.47896 A14 1.62834 0.00000 -0.00005 0.00001 -0.00004 1.62830 D1 -1.93904 0.00000 -0.00003 0.00000 -0.00002 -1.93906 D2 -0.00014 0.00000 0.00000 0.00001 0.00001 -0.00013 D3 1.95324 0.00001 0.00005 0.00004 0.00009 1.95333 D4 1.94686 0.00000 0.00004 -0.00004 0.00000 1.94686 D5 0.00015 0.00000 0.00000 -0.00001 -0.00001 0.00014 D6 -1.96386 0.00000 -0.00005 0.00001 -0.00004 -1.96391 D7 -1.94438 -0.00001 -0.00003 -0.00002 -0.00004 -1.94443 D8 1.94498 0.00001 0.00003 0.00002 0.00006 1.94503 D9 0.00014 0.00000 0.00000 -0.00001 -0.00001 0.00013 D10 1.95333 0.00000 0.00003 -0.00004 0.00000 1.95332 D11 -0.00015 0.00000 0.00000 0.00001 0.00001 -0.00014 D12 -1.95428 0.00000 -0.00003 0.00004 0.00001 -1.95427 Item Value Threshold Converged? Maximum Force 0.000046 0.000015 NO RMS Force 0.000012 0.000010 NO Maximum Displacement 0.000272 0.000060 NO RMS Displacement 0.000083 0.000040 NO Predicted change in Energy=-4.030423D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.322808 2.153596 -0.000977 2 13 0 0.043749 4.522312 0.004826 3 17 0 -3.071850 1.477032 1.834100 4 17 0 0.729936 5.278521 -1.822183 5 35 0 0.161402 2.043200 0.004898 6 17 0 0.722188 5.279426 1.834399 7 17 0 -2.257011 4.455734 -0.000335 8 35 0 -3.159085 1.396012 -1.977232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.348349 0.000000 3 Cl 2.094352 4.725138 0.000000 4 Cl 4.732990 2.093004 6.501792 0.000000 5 Br 2.486669 2.481902 3.757718 3.758824 0.000000 6 Cl 4.734070 2.093045 5.371491 3.656590 3.759617 7 Cl 2.303078 2.301729 3.591904 3.594157 3.416002 8 Br 2.275715 4.894942 3.813191 5.497491 3.920884 6 7 8 6 Cl 0.000000 7 Cl 3.594488 0.000000 8 Br 6.683840 3.752833 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 -1.274636 0.521643 -0.192935 2 13 0 1.985949 -0.238380 -0.241806 3 17 0 -1.839804 2.533187 -0.336409 4 17 0 2.561798 -2.250165 -0.199549 5 35 0 0.409983 0.241318 1.614550 6 17 0 3.388757 1.304998 -0.417741 7 17 0 0.312810 0.055171 -1.794992 8 35 0 -2.822772 -1.144651 -0.117996 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5550373 0.2690891 0.2381179 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 790.7845972574 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4115. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.79D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000010 0.000002 -0.000003 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.41110728 A.U. after 5 cycles NFock= 5 Conv=0.39D-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 0.000019562 -0.000035605 -0.000001487 2 13 -0.000043226 0.000027700 0.000004258 3 17 0.000001848 -0.000001079 0.000000590 4 17 0.000000972 -0.000001978 -0.000000490 5 35 -0.000020989 -0.000023089 -0.000002729 6 17 0.000002798 -0.000003534 0.000000224 7 17 0.000039319 0.000038876 -0.000000693 8 35 -0.000000283 -0.000001291 0.000000328 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043226 RMS 0.000018683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000037955 RMS 0.000011086 Search for a local minimum. Step number 22 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 12 13 14 15 16 17 18 19 20 21 22 DE= -7.00D-09 DEPred=-4.03D-09 R= 1.74D+00 Trust test= 1.74D+00 RLast= 2.54D-04 DXMaxT set to 1.28D+00 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 ITU= 1 0 Eigenvalues --- 0.05446 0.06212 0.07002 0.10191 0.11341 Eigenvalues --- 0.11852 0.13470 0.16943 0.17089 0.17148 Eigenvalues --- 0.18595 0.18608 0.18868 0.19450 0.20229 Eigenvalues --- 0.21320 1.13518 2.36144 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 2.86373 -2.04583 0.23178 -0.01618 -0.03349 Iteration 1 RMS(Cart)= 0.00010491 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95775 0.00000 0.00003 -0.00001 0.00001 3.95776 R2 4.69912 -0.00002 -0.00005 -0.00002 -0.00007 4.69906 R3 4.35219 0.00004 0.00008 0.00002 0.00010 4.35229 R4 4.30048 0.00000 -0.00001 0.00002 0.00001 4.30049 R5 3.95520 0.00000 0.00002 -0.00001 0.00001 3.95521 R6 4.69012 0.00002 0.00002 0.00003 0.00005 4.69017 R7 3.95528 0.00000 0.00001 -0.00002 0.00000 3.95528 R8 4.34964 -0.00004 0.00003 -0.00002 0.00001 4.34965 A1 1.91865 0.00000 -0.00003 0.00000 -0.00003 1.91862 A2 1.91016 0.00000 0.00004 -0.00001 0.00003 1.91018 A3 2.11991 0.00000 -0.00006 0.00000 -0.00006 2.11985 A4 1.58663 0.00000 0.00000 0.00000 0.00000 1.58663 A5 1.93306 0.00000 -0.00002 0.00001 -0.00001 1.93305 A6 1.92144 0.00000 0.00009 0.00000 0.00010 1.92154 A7 1.92344 -0.00001 -0.00007 -0.00001 -0.00008 1.92336 A8 2.12477 0.00000 -0.00001 0.00001 0.00000 2.12476 A9 1.91368 0.00000 0.00005 0.00000 0.00005 1.91372 A10 1.92403 0.00000 -0.00005 0.00000 -0.00005 1.92397 A11 1.58929 0.00000 -0.00001 0.00000 -0.00001 1.58928 A12 1.91392 0.00000 0.00009 0.00001 0.00010 1.91402 A13 1.47896 0.00000 0.00002 0.00000 0.00002 1.47898 A14 1.62830 0.00000 -0.00001 0.00000 -0.00001 1.62829 D1 -1.93906 0.00000 -0.00002 0.00002 0.00001 -1.93905 D2 -0.00013 0.00000 0.00002 0.00001 0.00003 -0.00010 D3 1.95333 0.00000 0.00012 0.00002 0.00013 1.95347 D4 1.94686 0.00000 -0.00005 -0.00001 -0.00006 1.94680 D5 0.00014 0.00000 -0.00002 -0.00001 -0.00003 0.00011 D6 -1.96391 0.00000 -0.00002 -0.00002 -0.00004 -1.96394 D7 -1.94443 0.00000 -0.00006 -0.00001 -0.00006 -1.94449 D8 1.94503 0.00000 0.00007 0.00000 0.00007 1.94510 D9 0.00013 0.00000 -0.00002 -0.00001 -0.00003 0.00010 D10 1.95332 0.00000 -0.00005 0.00000 -0.00005 1.95328 D11 -0.00014 0.00000 0.00002 0.00001 0.00003 -0.00011 D12 -1.95427 0.00000 0.00006 0.00002 0.00008 -1.95419 Item Value Threshold Converged? Maximum Force 0.000038 0.000015 NO RMS Force 0.000011 0.000010 NO Maximum Displacement 0.000353 0.000060 NO RMS Displacement 0.000105 0.000040 NO Predicted change in Energy=-3.339017D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.322843 2.153631 -0.001013 2 13 0 0.043699 4.522405 0.004853 3 17 0 -3.071810 1.477004 1.834079 4 17 0 0.730028 5.278521 -1.822146 5 35 0 0.161334 2.043265 0.004849 6 17 0 0.722291 5.279361 1.834434 7 17 0 -2.257065 4.455823 -0.000370 8 35 0 -3.159111 1.395825 -1.977193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.348380 0.000000 3 Cl 2.094358 4.725139 0.000000 4 Cl 4.733021 2.093008 6.501806 0.000000 5 Br 2.486634 2.481929 3.757653 3.758750 0.000000 6 Cl 4.734121 2.093045 5.371511 3.656588 3.759571 7 Cl 2.303132 2.301734 3.591987 3.594222 3.416008 8 Br 2.275720 4.895100 3.813135 5.497706 3.920845 6 7 8 6 Cl 0.000000 7 Cl 3.594619 0.000000 8 Br 6.683984 3.753012 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 -1.274627 0.521608 -0.192985 2 13 0 1.986004 -0.238356 -0.241896 3 17 0 -1.839783 2.533175 -0.336287 4 17 0 2.561896 -2.250131 -0.199549 5 35 0 0.409960 0.241197 1.614468 6 17 0 3.388815 1.305053 -0.417526 7 17 0 0.312866 0.055198 -1.795090 8 35 0 -2.822885 -1.144576 -0.117978 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5550605 0.2690794 0.2381110 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 790.7782968400 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4115. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.79D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000020 0.000004 0.000003 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.41110728 A.U. after 5 cycles NFock= 5 Conv=0.50D-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 0.000020024 -0.000037497 0.000000404 2 13 -0.000039374 0.000021374 0.000001850 3 17 0.000001103 0.000002359 -0.000000067 4 17 -0.000001862 0.000000076 0.000000637 5 35 -0.000019784 -0.000021685 -0.000002633 6 17 -0.000000921 -0.000001791 -0.000000098 7 17 0.000041175 0.000033847 -0.000000820 8 35 -0.000000361 0.000003318 0.000000728 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041175 RMS 0.000017742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000040577 RMS 0.000010497 Search for a local minimum. Step number 23 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 12 13 14 15 16 17 18 19 20 21 22 23 DE= -7.99D-09 DEPred=-3.34D-09 R= 2.39D+00 Trust test= 2.39D+00 RLast= 3.14D-04 DXMaxT set to 1.28D+00 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 ITU= 0 1 0 Eigenvalues --- 0.04966 0.05415 0.06389 0.08249 0.11242 Eigenvalues --- 0.11891 0.12902 0.17043 0.17091 0.17210 Eigenvalues --- 0.18607 0.18635 0.19080 0.20079 0.20235 Eigenvalues --- 0.21963 0.95863 2.10102 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.94778 -1.39063 0.45905 -0.01863 0.00244 Iteration 1 RMS(Cart)= 0.00008088 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95776 0.00000 0.00000 0.00000 0.00001 3.95777 R2 4.69906 -0.00002 -0.00003 -0.00004 -0.00007 4.69898 R3 4.35229 0.00003 0.00006 0.00002 0.00008 4.35237 R4 4.30049 0.00000 0.00000 -0.00001 -0.00001 4.30048 R5 3.95521 0.00000 0.00000 0.00000 0.00000 3.95522 R6 4.69017 0.00002 0.00006 0.00002 0.00008 4.69025 R7 3.95528 0.00000 -0.00001 0.00000 0.00000 3.95528 R8 4.34965 -0.00004 -0.00001 -0.00003 -0.00004 4.34961 A1 1.91862 0.00000 -0.00003 0.00001 -0.00002 1.91860 A2 1.91018 0.00000 0.00001 -0.00002 -0.00001 1.91018 A3 2.11985 0.00000 -0.00003 0.00000 -0.00003 2.11982 A4 1.58663 0.00000 -0.00001 0.00000 0.00000 1.58663 A5 1.93305 0.00000 -0.00001 0.00001 0.00000 1.93305 A6 1.92154 0.00000 0.00007 0.00000 0.00006 1.92161 A7 1.92336 0.00000 -0.00006 -0.00001 -0.00007 1.92330 A8 2.12476 0.00000 0.00001 0.00000 0.00002 2.12478 A9 1.91372 0.00000 0.00003 -0.00001 0.00002 1.91375 A10 1.92397 0.00000 -0.00004 0.00000 -0.00004 1.92393 A11 1.58928 0.00000 -0.00001 0.00000 -0.00001 1.58927 A12 1.91402 0.00000 0.00007 0.00001 0.00008 1.91409 A13 1.47898 0.00000 0.00001 0.00000 0.00001 1.47900 A14 1.62829 0.00000 0.00001 0.00000 0.00000 1.62830 D1 -1.93905 0.00000 0.00002 0.00003 0.00005 -1.93900 D2 -0.00010 0.00000 0.00002 0.00002 0.00004 -0.00006 D3 1.95347 0.00000 0.00009 0.00002 0.00011 1.95358 D4 1.94680 0.00000 -0.00005 -0.00001 -0.00006 1.94674 D5 0.00011 0.00000 -0.00003 -0.00002 -0.00004 0.00006 D6 -1.96394 0.00000 -0.00002 -0.00003 -0.00005 -1.96400 D7 -1.94449 0.00000 -0.00004 -0.00001 -0.00005 -1.94454 D8 1.94510 0.00000 0.00004 -0.00001 0.00003 1.94513 D9 0.00010 0.00000 -0.00002 -0.00002 -0.00004 0.00006 D10 1.95328 0.00000 -0.00004 0.00001 -0.00003 1.95325 D11 -0.00011 0.00000 0.00003 0.00002 0.00004 -0.00006 D12 -1.95419 0.00000 0.00006 0.00002 0.00008 -1.95411 Item Value Threshold Converged? Maximum Force 0.000041 0.000015 NO RMS Force 0.000010 0.000010 NO Maximum Displacement 0.000267 0.000060 NO RMS Displacement 0.000081 0.000040 NO Predicted change in Energy=-3.112554D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.322854 2.153642 -0.001047 2 13 0 0.043656 4.522482 0.004878 3 17 0 -3.071762 1.477030 1.834079 4 17 0 0.730088 5.278530 -1.822112 5 35 0 0.161285 2.043297 0.004789 6 17 0 0.722339 5.279292 1.834484 7 17 0 -2.257087 4.455878 -0.000419 8 35 0 -3.159142 1.395684 -1.977157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.348404 0.000000 3 Cl 2.094362 4.725101 0.000000 4 Cl 4.733039 2.093010 6.501784 0.000000 5 Br 2.486595 2.481974 3.757599 3.758702 0.000000 6 Cl 4.734138 2.093043 5.371443 3.656604 3.759551 7 Cl 2.303175 2.301713 3.592021 3.594236 3.416006 8 Br 2.275717 4.895227 3.813105 5.497876 3.920809 6 7 8 6 Cl 0.000000 7 Cl 3.594698 0.000000 8 Br 6.684079 3.753130 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 -1.274615 0.521585 -0.193000 2 13 0 1.986047 -0.238342 -0.241971 3 17 0 -1.839702 2.533182 -0.336207 4 17 0 2.561960 -2.250112 -0.199573 5 35 0 0.409929 0.241075 1.614424 6 17 0 3.388840 1.305109 -0.417361 7 17 0 0.312915 0.055206 -1.795141 8 35 0 -2.822981 -1.144495 -0.117983 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5550768 0.2690733 0.2381070 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 790.7757169058 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4115. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.79D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000018 0.000004 0.000005 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.41110729 A.U. after 5 cycles NFock= 5 Conv=0.36D-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 0.000020780 -0.000037773 0.000003254 2 13 -0.000035385 0.000014442 -0.000000562 3 17 0.000000263 0.000004064 -0.000000516 4 17 -0.000003154 0.000001890 0.000001635 5 35 -0.000018035 -0.000019169 -0.000002388 6 17 -0.000003082 -0.000000310 -0.000000314 7 17 0.000039770 0.000031094 -0.000000844 8 35 -0.000001156 0.000005761 -0.000000265 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039770 RMS 0.000016652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000040633 RMS 0.000010399 Search for a local minimum. Step number 24 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 12 13 14 15 16 17 18 19 20 21 22 23 24 DE= -6.59D-09 DEPred=-3.11D-09 R= 2.12D+00 Trust test= 2.12D+00 RLast= 2.81D-04 DXMaxT set to 1.28D+00 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 0 ITU= 0 0 1 0 Eigenvalues --- 0.03221 0.05129 0.06296 0.07764 0.11020 Eigenvalues --- 0.11956 0.14010 0.17059 0.17092 0.17260 Eigenvalues --- 0.18607 0.18669 0.19306 0.20223 0.20693 Eigenvalues --- 0.23957 0.74153 1.93437 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.77952 0.00000 -1.40519 0.63919 -0.01352 Iteration 1 RMS(Cart)= 0.00012405 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95777 0.00000 0.00000 0.00001 0.00001 3.95778 R2 4.69898 -0.00002 -0.00006 -0.00007 -0.00013 4.69886 R3 4.35237 0.00003 0.00009 0.00004 0.00013 4.35250 R4 4.30048 0.00000 -0.00001 0.00001 0.00000 4.30048 R5 3.95522 0.00000 0.00000 0.00001 0.00001 3.95522 R6 4.69025 0.00002 0.00013 0.00004 0.00016 4.69041 R7 3.95528 0.00000 -0.00001 0.00000 -0.00001 3.95527 R8 4.34961 -0.00004 -0.00005 -0.00005 -0.00010 4.34950 A1 1.91860 0.00000 -0.00004 0.00001 -0.00002 1.91858 A2 1.91018 -0.00001 0.00000 -0.00003 -0.00003 1.91015 A3 2.11982 0.00001 -0.00002 0.00000 -0.00002 2.11980 A4 1.58663 0.00000 -0.00001 0.00001 0.00000 1.58663 A5 1.93305 0.00000 -0.00001 0.00002 0.00000 1.93305 A6 1.92161 -0.00001 0.00009 -0.00001 0.00008 1.92168 A7 1.92330 0.00000 -0.00010 -0.00001 -0.00011 1.92319 A8 2.12478 0.00000 0.00003 0.00000 0.00004 2.12481 A9 1.91375 -0.00001 0.00003 -0.00001 0.00003 1.91378 A10 1.92393 0.00000 -0.00006 0.00000 -0.00007 1.92387 A11 1.58927 0.00000 -0.00002 0.00001 -0.00002 1.58925 A12 1.91409 -0.00001 0.00010 0.00001 0.00011 1.91421 A13 1.47900 0.00000 0.00001 -0.00001 0.00001 1.47900 A14 1.62830 0.00000 0.00002 -0.00001 0.00001 1.62830 D1 -1.93900 0.00001 0.00006 0.00005 0.00011 -1.93890 D2 -0.00006 0.00000 0.00005 0.00003 0.00008 0.00002 D3 1.95358 -0.00001 0.00014 0.00002 0.00016 1.95374 D4 1.94674 0.00000 -0.00009 -0.00001 -0.00011 1.94663 D5 0.00006 0.00000 -0.00005 -0.00003 -0.00008 -0.00002 D6 -1.96400 0.00000 -0.00005 -0.00005 -0.00010 -1.96409 D7 -1.94454 0.00000 -0.00006 -0.00002 -0.00008 -1.94462 D8 1.94513 -0.00001 0.00004 -0.00002 0.00003 1.94516 D9 0.00006 0.00000 -0.00005 -0.00003 -0.00008 -0.00002 D10 1.95325 0.00001 -0.00006 0.00002 -0.00003 1.95321 D11 -0.00006 0.00000 0.00005 0.00003 0.00008 0.00002 D12 -1.95411 0.00000 0.00011 0.00003 0.00014 -1.95397 Item Value Threshold Converged? Maximum Force 0.000041 0.000015 NO RMS Force 0.000010 0.000010 NO Maximum Displacement 0.000372 0.000060 NO RMS Displacement 0.000124 0.000040 NO Predicted change in Energy=-5.692177D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.322851 2.153647 -0.001099 2 13 0 0.043583 4.522593 0.004916 3 17 0 -3.071669 1.477115 1.834100 4 17 0 0.730165 5.278551 -1.822058 5 35 0 0.161220 2.043321 0.004681 6 17 0 0.722372 5.279170 1.834574 7 17 0 -2.257104 4.455951 -0.000512 8 35 0 -3.159195 1.395487 -1.977105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.348426 0.000000 3 Cl 2.094368 4.725002 0.000000 4 Cl 4.733057 2.093013 6.501719 0.000000 5 Br 2.486527 2.482060 3.757518 3.758641 0.000000 6 Cl 4.734129 2.093039 5.371255 3.656640 3.759537 7 Cl 2.303243 2.301658 3.592044 3.594228 3.416006 8 Br 2.275714 4.895405 3.813084 5.498122 3.920755 6 7 8 6 Cl 0.000000 7 Cl 3.594789 0.000000 8 Br 6.684195 3.753282 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 -1.274588 0.521559 -0.193002 2 13 0 1.986104 -0.238329 -0.242088 3 17 0 -1.839514 2.533215 -0.336106 4 17 0 2.562042 -2.250093 -0.199623 5 35 0 0.409871 0.240878 1.614381 6 17 0 3.388850 1.305199 -0.417127 7 17 0 0.312988 0.055199 -1.795199 8 35 0 -2.823127 -1.144358 -0.118007 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5550964 0.2690662 0.2381028 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 790.7741877436 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4115. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.78D-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 -0.000029 0.000007 0.000011 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.41110730 A.U. after 5 cycles NFock= 5 Conv=0.55D-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 0.000021148 -0.000037884 0.000006915 2 13 -0.000028174 0.000002960 -0.000004374 3 17 -0.000001150 0.000005745 -0.000001401 4 17 -0.000004350 0.000004606 0.000003188 5 35 -0.000015217 -0.000013693 -0.000001915 6 17 -0.000005607 0.000001883 -0.000000638 7 17 0.000035588 0.000027491 -0.000000809 8 35 -0.000002238 0.000008892 -0.000000965 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037884 RMS 0.000015006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000038201 RMS 0.000010657 Search for a local minimum. Step number 25 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 12 13 14 15 16 17 18 19 20 21 22 23 24 25 DE= -8.42D-09 DEPred=-5.69D-09 R= 1.48D+00 Trust test= 1.48D+00 RLast= 4.68D-04 DXMaxT set to 1.28D+00 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 0 0 0 1 0 Eigenvalues --- 0.02503 0.05174 0.06294 0.07695 0.10851 Eigenvalues --- 0.12013 0.14532 0.17054 0.17091 0.17236 Eigenvalues --- 0.18607 0.18695 0.19375 0.20223 0.20912 Eigenvalues --- 0.25029 0.64087 1.88974 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 7.43728 -9.82350 -2.08631 8.05049 -2.57797 Iteration 1 RMS(Cart)= 0.00030574 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95778 0.00000 0.00003 -0.00002 0.00001 3.95779 R2 4.69886 -0.00002 -0.00042 -0.00001 -0.00043 4.69842 R3 4.35250 0.00002 0.00024 0.00003 0.00027 4.35276 R4 4.30048 0.00000 0.00000 -0.00001 -0.00001 4.30047 R5 3.95522 0.00000 0.00002 -0.00002 0.00000 3.95522 R6 4.69041 0.00002 0.00039 0.00003 0.00042 4.69084 R7 3.95527 0.00000 0.00000 -0.00002 -0.00002 3.95525 R8 4.34950 -0.00004 -0.00041 -0.00001 -0.00043 4.34908 A1 1.91858 0.00001 0.00010 0.00001 0.00011 1.91869 A2 1.91015 -0.00001 -0.00024 0.00002 -0.00023 1.90992 A3 2.11980 0.00001 0.00005 0.00000 0.00005 2.11985 A4 1.58663 0.00000 0.00006 0.00000 0.00005 1.58668 A5 1.93305 0.00001 0.00013 0.00000 0.00013 1.93318 A6 1.92168 -0.00001 -0.00009 -0.00002 -0.00012 1.92156 A7 1.92319 0.00001 -0.00008 0.00001 -0.00006 1.92313 A8 2.12481 0.00000 0.00008 -0.00002 0.00006 2.12487 A9 1.91378 -0.00001 -0.00007 0.00003 -0.00004 1.91374 A10 1.92387 0.00001 -0.00002 -0.00001 -0.00002 1.92384 A11 1.58925 0.00001 0.00001 0.00000 0.00001 1.58926 A12 1.91421 -0.00001 0.00005 0.00000 0.00005 1.91425 A13 1.47900 0.00000 -0.00005 0.00000 -0.00004 1.47896 A14 1.62830 0.00000 -0.00002 0.00000 -0.00002 1.62829 D1 -1.93890 0.00001 0.00044 -0.00001 0.00043 -1.93847 D2 0.00002 0.00000 0.00021 0.00001 0.00022 0.00024 D3 1.95374 -0.00001 0.00016 -0.00001 0.00014 1.95388 D4 1.94663 0.00001 -0.00014 0.00000 -0.00014 1.94649 D5 -0.00002 0.00000 -0.00023 -0.00001 -0.00024 -0.00026 D6 -1.96409 -0.00001 -0.00037 -0.00001 -0.00038 -1.96448 D7 -1.94462 0.00000 -0.00013 -0.00005 -0.00018 -1.94480 D8 1.94516 -0.00001 -0.00015 -0.00002 -0.00017 1.94499 D9 -0.00002 0.00000 -0.00021 -0.00001 -0.00023 -0.00024 D10 1.95321 0.00001 0.00014 0.00003 0.00017 1.95338 D11 0.00002 0.00000 0.00023 0.00001 0.00024 0.00026 D12 -1.95397 -0.00001 0.00023 0.00002 0.00026 -1.95371 Item Value Threshold Converged? Maximum Force 0.000038 0.000015 NO RMS Force 0.000011 0.000010 NO Maximum Displacement 0.000838 0.000060 NO RMS Displacement 0.000306 0.000040 NO Predicted change in Energy=-9.157482D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.322624 2.153490 -0.001164 2 13 0 0.043482 4.522643 0.004946 3 17 0 -3.071470 1.477559 1.834249 4 17 0 0.730227 5.278745 -1.821906 5 35 0 0.161219 2.043154 0.004390 6 17 0 0.722089 5.278951 1.834773 7 17 0 -2.256977 4.455939 -0.000812 8 35 0 -3.159425 1.395356 -1.976982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.348340 0.000000 3 Cl 2.094372 4.724597 0.000000 4 Cl 4.733098 2.093012 6.501491 0.000000 5 Br 2.486299 2.482283 3.757467 3.758747 0.000000 6 Cl 4.733861 2.093030 5.370444 3.656689 3.759689 7 Cl 2.303384 2.301433 3.591879 3.593992 3.416025 8 Br 2.275711 4.895568 3.813132 5.498559 3.920734 6 7 8 6 Cl 0.000000 7 Cl 3.594656 0.000000 8 Br 6.684156 3.753242 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 -1.274485 0.521551 -0.192724 2 13 0 1.986116 -0.238329 -0.242176 3 17 0 -1.838923 2.533322 -0.336190 4 17 0 2.562237 -2.250042 -0.199808 5 35 0 0.409714 0.240538 1.614535 6 17 0 3.388635 1.305411 -0.417051 7 17 0 0.313079 0.054991 -1.795079 8 35 0 -2.823333 -1.144094 -0.118195 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5550981 0.2690642 0.2381078 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 790.7889497594 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4115. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.78D-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 -0.000038 0.000016 0.000021 Ang= -0.01 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) = -2352.41110733 A.U. after 6 cycles NFock= 6 Conv=0.30D-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 0.000002188 -0.000024727 0.000009501 2 13 -0.000017196 -0.000005668 -0.000008992 3 17 -0.000000239 0.000000367 -0.000002100 4 17 0.000000610 0.000003751 0.000003493 5 35 -0.000002018 0.000000204 -0.000000617 6 17 -0.000001928 0.000000534 0.000000394 7 17 0.000019664 0.000019646 -0.000000262 8 35 -0.000001080 0.000005893 -0.000001417 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024727 RMS 0.000009050 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019132 RMS 0.000005722 Search for a local minimum. Step number 26 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 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 DE= -3.15D-08 DEPred=-9.16D-08 R= 3.44D-01 Trust test= 3.44D-01 RLast= 1.21D-03 DXMaxT set to 1.28D+00 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 0 0 0 1 0 Eigenvalues --- 0.01678 0.05178 0.06305 0.07738 0.10804 Eigenvalues --- 0.12016 0.15586 0.17052 0.17091 0.17246 Eigenvalues --- 0.18165 0.18613 0.19253 0.20200 0.20973 Eigenvalues --- 0.21486 0.29332 1.80451 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.74485 -2.25573 2.72162 -0.72248 -0.48826 Iteration 1 RMS(Cart)= 0.00017076 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95779 0.00000 0.00000 -0.00001 0.00000 3.95779 R2 4.69842 0.00000 -0.00025 0.00000 -0.00025 4.69817 R3 4.35276 0.00002 0.00016 0.00003 0.00018 4.35295 R4 4.30047 0.00000 0.00000 0.00000 0.00000 4.30047 R5 3.95522 0.00000 0.00000 -0.00001 -0.00001 3.95521 R6 4.69084 0.00000 0.00019 0.00003 0.00022 4.69106 R7 3.95525 0.00000 -0.00001 0.00000 0.00000 3.95525 R8 4.34908 -0.00002 -0.00021 -0.00001 -0.00022 4.34886 A1 1.91869 0.00000 0.00008 0.00001 0.00008 1.91877 A2 1.90992 0.00000 -0.00012 0.00002 -0.00009 1.90983 A3 2.11985 0.00000 0.00000 0.00001 0.00001 2.11986 A4 1.58668 0.00000 0.00003 -0.00001 0.00002 1.58670 A5 1.93318 0.00000 0.00008 0.00000 0.00008 1.93326 A6 1.92156 -0.00001 -0.00007 -0.00003 -0.00010 1.92146 A7 1.92313 0.00001 -0.00001 0.00001 0.00000 1.92313 A8 2.12487 0.00000 0.00000 -0.00001 -0.00001 2.12486 A9 1.91374 0.00000 -0.00002 0.00003 0.00002 1.91376 A10 1.92384 0.00000 0.00000 -0.00001 -0.00001 1.92383 A11 1.58926 0.00000 0.00001 -0.00001 0.00000 1.58925 A12 1.91425 -0.00001 0.00001 -0.00001 0.00000 1.91426 A13 1.47896 0.00000 -0.00002 0.00001 -0.00001 1.47895 A14 1.62829 0.00000 -0.00002 0.00001 -0.00001 1.62828 D1 -1.93847 0.00000 0.00022 -0.00001 0.00021 -1.93826 D2 0.00024 0.00000 0.00012 0.00001 0.00013 0.00037 D3 1.95388 -0.00001 0.00006 -0.00003 0.00004 1.95391 D4 1.94649 0.00000 -0.00005 0.00000 -0.00005 1.94643 D5 -0.00026 0.00000 -0.00013 -0.00001 -0.00014 -0.00040 D6 -1.96448 0.00000 -0.00022 0.00000 -0.00021 -1.96469 D7 -1.94480 0.00000 -0.00010 -0.00004 -0.00014 -1.94494 D8 1.94499 -0.00001 -0.00010 -0.00003 -0.00013 1.94486 D9 -0.00024 0.00000 -0.00012 -0.00001 -0.00013 -0.00037 D10 1.95338 0.00001 0.00012 0.00002 0.00014 1.95352 D11 0.00026 0.00000 0.00013 0.00001 0.00014 0.00040 D12 -1.95371 0.00000 0.00012 0.00003 0.00015 -1.95356 Item Value Threshold Converged? Maximum Force 0.000019 0.000015 NO RMS Force 0.000006 0.000010 YES Maximum Displacement 0.000365 0.000060 NO RMS Displacement 0.000171 0.000040 NO Predicted change in Energy=-5.260949D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.322499 2.153377 -0.001171 2 13 0 0.043438 4.522667 0.004932 3 17 0 -3.071380 1.477752 1.834338 4 17 0 0.730327 5.278892 -1.821811 5 35 0 0.161214 2.043062 0.004235 6 17 0 0.721911 5.278854 1.834856 7 17 0 -2.256905 4.455924 -0.000989 8 35 0 -3.159585 1.395307 -1.976894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.348317 0.000000 3 Cl 2.094370 4.724439 0.000000 4 Cl 4.733214 2.093008 6.501467 0.000000 5 Br 2.486167 2.482400 3.757462 3.758846 0.000000 6 Cl 4.733712 2.093028 5.370050 3.656676 3.759775 7 Cl 2.303481 2.301318 3.591838 3.593915 3.416025 8 Br 2.275712 4.895647 3.813144 5.498881 3.920735 6 7 8 6 Cl 0.000000 7 Cl 3.594563 0.000000 8 Br 6.684114 3.753186 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 -1.274453 0.521544 -0.192551 2 13 0 1.986125 -0.238319 -0.242212 3 17 0 -1.838707 2.533348 -0.336240 4 17 0 2.562474 -2.249963 -0.199863 5 35 0 0.409628 0.240387 1.614615 6 17 0 3.388478 1.305571 -0.417069 7 17 0 0.313114 0.054844 -1.795002 8 35 0 -2.823423 -1.144002 -0.118304 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5550995 0.2690606 0.2381084 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 790.7943014642 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4115. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.78D-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 -0.000014 0.000008 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.41110734 A.U. after 5 cycles NFock= 5 Conv=0.79D-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 -0.000009519 -0.000013950 0.000008149 2 13 -0.000013020 -0.000008182 -0.000008843 3 17 0.000000818 -0.000002274 -0.000001423 4 17 0.000002525 0.000002042 0.000002405 5 35 0.000006280 0.000006666 -0.000000198 6 17 0.000000306 -0.000000980 0.000001251 7 17 0.000012466 0.000013080 0.000000119 8 35 0.000000145 0.000003599 -0.000001459 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013950 RMS 0.000006827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012178 RMS 0.000004100 Search for a local minimum. Step number 27 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 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 DE= -6.94D-09 DEPred=-5.26D-09 R= 1.32D+00 Trust test= 1.32D+00 RLast= 6.83D-04 DXMaxT set to 1.28D+00 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 0 0 0 1 0 Eigenvalues --- 0.01552 0.05221 0.06178 0.07555 0.10409 Eigenvalues --- 0.12029 0.12607 0.15998 0.17071 0.17095 Eigenvalues --- 0.17389 0.18610 0.19145 0.19566 0.20221 Eigenvalues --- 0.21772 0.28316 1.77687 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 3.44095 -4.12161 5.98262 -9.99758 5.69563 Iteration 1 RMS(Cart)= 0.00008704 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95779 0.00000 -0.00002 0.00001 -0.00001 3.95777 R2 4.69817 0.00001 -0.00001 -0.00003 -0.00004 4.69813 R3 4.35295 0.00001 0.00007 -0.00001 0.00007 4.35301 R4 4.30047 0.00000 0.00003 -0.00003 0.00000 4.30047 R5 3.95521 0.00000 -0.00001 0.00000 -0.00001 3.95520 R6 4.69106 -0.00001 0.00006 -0.00003 0.00003 4.69109 R7 3.95525 0.00000 0.00001 0.00001 0.00001 3.95526 R8 4.34886 -0.00001 -0.00003 -0.00002 -0.00005 4.34881 A1 1.91877 0.00000 0.00003 0.00000 0.00003 1.91880 A2 1.90983 0.00001 0.00005 0.00001 0.00006 1.90989 A3 2.11986 0.00000 0.00002 0.00001 0.00003 2.11989 A4 1.58670 0.00000 -0.00002 0.00001 -0.00001 1.58669 A5 1.93326 0.00000 0.00000 -0.00001 -0.00001 1.93325 A6 1.92146 0.00000 -0.00010 -0.00001 -0.00011 1.92135 A7 1.92313 0.00000 0.00005 0.00000 0.00004 1.92317 A8 2.12486 0.00000 -0.00004 0.00000 -0.00004 2.12482 A9 1.91376 0.00000 0.00008 0.00001 0.00010 1.91385 A10 1.92383 0.00000 -0.00002 -0.00001 -0.00003 1.92380 A11 1.58925 0.00000 -0.00002 0.00001 0.00000 1.58925 A12 1.91426 0.00000 -0.00004 -0.00001 -0.00005 1.91421 A13 1.47895 0.00000 0.00002 -0.00001 0.00001 1.47896 A14 1.62828 0.00000 0.00002 -0.00001 0.00000 1.62829 D1 -1.93826 0.00000 -0.00002 -0.00001 -0.00004 -1.93830 D2 0.00037 0.00000 0.00003 0.00000 0.00003 0.00040 D3 1.95391 -0.00001 -0.00009 -0.00001 -0.00010 1.95381 D4 1.94643 0.00000 0.00001 0.00000 0.00000 1.94644 D5 -0.00040 0.00000 -0.00003 0.00000 -0.00003 -0.00043 D6 -1.96469 0.00000 -0.00001 0.00001 0.00000 -1.96469 D7 -1.94494 -0.00001 -0.00012 -0.00002 -0.00014 -1.94508 D8 1.94486 0.00000 -0.00008 -0.00001 -0.00009 1.94477 D9 -0.00037 0.00000 -0.00003 0.00000 -0.00003 -0.00040 D10 1.95352 0.00000 0.00008 0.00001 0.00009 1.95361 D11 0.00040 0.00000 0.00003 0.00000 0.00003 0.00043 D12 -1.95356 0.00000 0.00006 0.00001 0.00008 -1.95349 Item Value Threshold Converged? Maximum Force 0.000012 0.000015 YES RMS Force 0.000004 0.000010 YES Maximum Displacement 0.000272 0.000060 NO RMS Displacement 0.000087 0.000040 NO Predicted change in Energy=-2.726750D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.322494 2.153334 -0.001102 2 13 0 0.043412 4.522670 0.004856 3 17 0 -3.071353 1.477687 1.834401 4 17 0 0.730471 5.278947 -1.821796 5 35 0 0.161197 2.043050 0.004217 6 17 0 0.721805 5.278837 1.834826 7 17 0 -2.256902 4.455916 -0.001046 8 35 0 -3.159615 1.395394 -1.976861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.348329 0.000000 3 Cl 2.094363 4.724502 0.000000 4 Cl 4.733390 2.093003 6.501632 0.000000 5 Br 2.486145 2.482416 3.757471 3.758913 0.000000 6 Cl 4.733620 2.093035 5.369990 3.656633 3.759751 7 Cl 2.303516 2.301290 3.591941 3.594011 3.416015 8 Br 2.275713 4.895553 3.813172 5.498981 3.920704 6 7 8 6 Cl 0.000000 7 Cl 3.594486 0.000000 8 Br 6.683974 3.753069 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 -1.274490 0.521560 -0.192516 2 13 0 1.986097 -0.238314 -0.242227 3 17 0 -1.838829 2.533332 -0.336224 4 17 0 2.562707 -2.249876 -0.199751 5 35 0 0.409602 0.240435 1.614614 6 17 0 3.388324 1.305690 -0.417178 7 17 0 0.313078 0.054753 -1.794985 8 35 0 -2.823334 -1.144106 -0.118328 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5550911 0.2690638 0.2381092 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 790.7926872282 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4115. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.78D-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 0.000011 -0.000001 -0.000022 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.41110734 A.U. after 5 cycles NFock= 5 Conv=0.32D-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 -0.000009573 -0.000009343 0.000002949 2 13 -0.000010244 -0.000007385 -0.000002583 3 17 0.000000655 -0.000001481 -0.000000699 4 17 0.000000547 0.000000626 0.000000645 5 35 0.000007914 0.000006870 -0.000000637 6 17 0.000000781 -0.000001345 0.000000725 7 17 0.000010638 0.000010886 0.000000647 8 35 -0.000000718 0.000001171 -0.000001047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010886 RMS 0.000005425 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009793 RMS 0.000003091 Search for a local minimum. Step number 28 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 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 DE= -3.08D-09 DEPred=-2.73D-09 R= 1.13D+00 Trust test= 1.13D+00 RLast= 3.19D-04 DXMaxT set to 1.28D+00 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 0 0 0 1 0 Eigenvalues --- 0.01710 0.03823 0.05284 0.06269 0.08543 Eigenvalues --- 0.10763 0.12041 0.12332 0.16113 0.17082 Eigenvalues --- 0.17101 0.17900 0.18611 0.19467 0.20220 Eigenvalues --- 0.20664 0.28641 1.58548 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.60932 -0.72176 0.11423 0.08671 -0.08850 Iteration 1 RMS(Cart)= 0.00004611 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95777 0.00000 -0.00001 0.00000 -0.00001 3.95776 R2 4.69813 0.00001 -0.00001 0.00002 0.00001 4.69814 R3 4.35301 0.00001 0.00003 0.00001 0.00004 4.35305 R4 4.30047 0.00000 0.00000 0.00001 0.00001 4.30048 R5 3.95520 0.00000 0.00000 0.00000 -0.00001 3.95520 R6 4.69109 -0.00001 0.00001 0.00001 0.00001 4.69110 R7 3.95526 0.00000 0.00001 0.00000 0.00001 3.95527 R8 4.34881 -0.00001 -0.00002 0.00000 -0.00002 4.34879 A1 1.91880 0.00000 0.00000 0.00000 0.00001 1.91881 A2 1.90989 0.00000 0.00005 0.00000 0.00005 1.90994 A3 2.11989 0.00000 0.00002 0.00000 0.00001 2.11990 A4 1.58669 0.00000 -0.00001 0.00000 -0.00001 1.58668 A5 1.93325 0.00000 -0.00001 0.00000 -0.00001 1.93324 A6 1.92135 0.00000 -0.00005 0.00000 -0.00005 1.92130 A7 1.92317 0.00000 0.00002 0.00000 0.00002 1.92319 A8 2.12482 0.00000 -0.00002 0.00000 -0.00002 2.12480 A9 1.91385 0.00000 0.00006 0.00000 0.00006 1.91391 A10 1.92380 0.00000 -0.00003 0.00000 -0.00003 1.92377 A11 1.58925 0.00000 0.00000 0.00000 0.00000 1.58925 A12 1.91421 0.00000 -0.00002 0.00000 -0.00002 1.91419 A13 1.47896 0.00000 0.00001 0.00000 0.00000 1.47896 A14 1.62829 0.00000 0.00000 0.00000 0.00000 1.62829 D1 -1.93830 0.00000 -0.00004 0.00000 -0.00004 -1.93833 D2 0.00040 0.00000 0.00001 0.00000 0.00001 0.00041 D3 1.95381 0.00000 -0.00005 0.00000 -0.00005 1.95377 D4 1.94644 0.00000 0.00000 0.00000 0.00000 1.94643 D5 -0.00043 0.00000 -0.00001 0.00000 -0.00001 -0.00044 D6 -1.96469 0.00000 0.00002 0.00000 0.00002 -1.96467 D7 -1.94508 0.00000 -0.00008 0.00000 -0.00008 -1.94516 D8 1.94477 0.00000 -0.00004 0.00000 -0.00004 1.94473 D9 -0.00040 0.00000 -0.00001 0.00000 -0.00001 -0.00041 D10 1.95361 0.00000 0.00004 0.00000 0.00004 1.95365 D11 0.00043 0.00000 0.00001 0.00000 0.00001 0.00044 D12 -1.95349 0.00000 0.00004 0.00000 0.00004 -1.95344 Item Value Threshold Converged? Maximum Force 0.000010 0.000015 YES RMS Force 0.000003 0.000010 YES Maximum Displacement 0.000156 0.000060 NO RMS Displacement 0.000046 0.000040 NO Predicted change in Energy=-5.751287D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.322506 2.153320 -0.001061 2 13 0 0.043396 4.522681 0.004814 3 17 0 -3.071339 1.477634 1.834431 4 17 0 0.730554 5.278967 -1.821794 5 35 0 0.161189 2.043053 0.004214 6 17 0 0.721760 5.278825 1.834810 7 17 0 -2.256906 4.455922 -0.001071 8 35 0 -3.159625 1.395433 -1.976848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.348343 0.000000 3 Cl 2.094358 4.724551 0.000000 4 Cl 4.733488 2.093001 6.501731 0.000000 5 Br 2.486147 2.482424 3.757477 3.758938 0.000000 6 Cl 4.733578 2.093039 5.369977 3.656614 3.759726 7 Cl 2.303536 2.301278 3.592015 3.594072 3.416014 8 Br 2.275718 4.895509 3.813187 5.499034 3.920692 6 7 8 6 Cl 0.000000 7 Cl 3.594451 0.000000 8 Br 6.683907 3.753024 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 -1.274513 0.521571 -0.192515 2 13 0 1.986085 -0.238313 -0.242243 3 17 0 -1.838911 2.533323 -0.336202 4 17 0 2.562828 -2.249832 -0.199682 5 35 0 0.409596 0.240464 1.614605 6 17 0 3.388246 1.305753 -0.417228 7 17 0 0.313063 0.054710 -1.794988 8 35 0 -2.823290 -1.144166 -0.118333 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5550863 0.2690650 0.2381089 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 790.7907236258 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4115. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.78D-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 0.000006 -0.000001 -0.000012 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.41110734 A.U. after 4 cycles NFock= 4 Conv=0.86D-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 -0.000007833 -0.000007756 -0.000001183 2 13 -0.000008210 -0.000008062 0.000000956 3 17 0.000000275 -0.000000575 -0.000000130 4 17 -0.000000830 0.000000270 -0.000000263 5 35 0.000007120 0.000007257 -0.000000944 6 17 0.000000755 -0.000001116 0.000000330 7 17 0.000009611 0.000009243 0.000000922 8 35 -0.000000888 0.000000740 0.000000313 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009611 RMS 0.000004760 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008358 RMS 0.000002741 Search for a local minimum. Step number 29 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 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 DE= -5.59D-10 DEPred=-5.75D-10 R= 9.73D-01 Trust test= 9.73D-01 RLast= 1.69D-04 DXMaxT set to 1.28D+00 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 0 0 0 1 0 Eigenvalues --- 0.01438 0.03758 0.05209 0.06291 0.08191 Eigenvalues --- 0.10524 0.11703 0.12335 0.16032 0.17082 Eigenvalues --- 0.17100 0.17916 0.18611 0.19463 0.20227 Eigenvalues --- 0.20746 0.28229 1.42604 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 25 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.15564 -0.13393 -0.04048 0.02320 -0.00442 Iteration 1 RMS(Cart)= 0.00000864 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95776 0.00000 0.00000 0.00000 0.00000 3.95776 R2 4.69814 0.00001 0.00000 0.00000 0.00000 4.69814 R3 4.35305 0.00001 0.00001 0.00000 0.00001 4.35306 R4 4.30048 0.00000 0.00000 0.00000 0.00000 4.30048 R5 3.95520 0.00000 0.00000 0.00000 0.00000 3.95520 R6 4.69110 -0.00001 0.00000 -0.00001 -0.00001 4.69109 R7 3.95527 0.00000 0.00000 0.00000 0.00000 3.95527 R8 4.34879 -0.00001 0.00000 -0.00001 -0.00001 4.34878 A1 1.91881 0.00000 0.00000 0.00000 0.00000 1.91881 A2 1.90994 0.00000 0.00001 0.00000 0.00001 1.90995 A3 2.11990 0.00000 0.00000 0.00000 0.00000 2.11990 A4 1.58668 0.00000 0.00000 0.00000 0.00000 1.58668 A5 1.93324 0.00000 0.00000 0.00000 0.00000 1.93323 A6 1.92130 0.00000 -0.00001 0.00000 -0.00001 1.92129 A7 1.92319 0.00000 0.00000 0.00000 0.00000 1.92319 A8 2.12480 0.00000 0.00000 0.00000 0.00000 2.12480 A9 1.91391 0.00000 0.00001 0.00000 0.00001 1.91392 A10 1.92377 0.00000 0.00000 0.00000 -0.00001 1.92377 A11 1.58925 0.00000 0.00000 0.00000 0.00000 1.58925 A12 1.91419 0.00000 0.00000 0.00000 -0.00001 1.91418 A13 1.47896 0.00000 0.00000 0.00000 0.00000 1.47896 A14 1.62829 0.00000 0.00000 0.00000 0.00000 1.62829 D1 -1.93833 0.00000 -0.00001 0.00000 -0.00001 -1.93834 D2 0.00041 0.00000 0.00000 0.00000 0.00000 0.00041 D3 1.95377 0.00000 -0.00001 0.00000 -0.00001 1.95376 D4 1.94643 0.00000 0.00000 0.00000 0.00000 1.94643 D5 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D6 -1.96467 0.00000 0.00000 0.00000 0.00000 -1.96467 D7 -1.94516 0.00000 -0.00001 0.00000 -0.00001 -1.94517 D8 1.94473 0.00000 -0.00001 0.00000 -0.00001 1.94473 D9 -0.00041 0.00000 0.00000 0.00000 0.00000 -0.00041 D10 1.95365 0.00000 0.00001 0.00000 0.00001 1.95366 D11 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D12 -1.95344 0.00000 0.00001 0.00000 0.00001 -1.95344 Item Value Threshold Converged? Maximum Force 0.000008 0.000015 YES RMS Force 0.000003 0.000010 YES Maximum Displacement 0.000024 0.000060 YES RMS Displacement 0.000009 0.000040 YES Predicted change in Energy=-1.097819D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.0944 -DE/DX = 0.0 ! ! R2 R(1,5) 2.4861 -DE/DX = 0.0 ! ! R3 R(1,7) 2.3035 -DE/DX = 0.0 ! ! R4 R(1,8) 2.2757 -DE/DX = 0.0 ! ! R5 R(2,4) 2.093 -DE/DX = 0.0 ! ! R6 R(2,5) 2.4824 -DE/DX = 0.0 ! ! R7 R(2,6) 2.093 -DE/DX = 0.0 ! ! R8 R(2,7) 2.3013 -DE/DX = 0.0 ! ! A1 A(3,1,5) 109.9394 -DE/DX = 0.0 ! ! A2 A(3,1,7) 109.4313 -DE/DX = 0.0 ! ! A3 A(3,1,8) 121.4615 -DE/DX = 0.0 ! ! A4 A(5,1,7) 90.9102 -DE/DX = 0.0 ! ! A5 A(5,1,8) 110.7663 -DE/DX = 0.0 ! ! A6 A(7,1,8) 110.0823 -DE/DX = 0.0 ! ! A7 A(4,2,5) 110.1906 -DE/DX = 0.0 ! ! A8 A(4,2,6) 121.742 -DE/DX = 0.0 ! ! A9 A(4,2,7) 109.6591 -DE/DX = 0.0 ! ! A10 A(5,2,6) 110.224 -DE/DX = 0.0 ! ! A11 A(5,2,7) 91.0574 -DE/DX = 0.0 ! ! A12 A(6,2,7) 109.6749 -DE/DX = 0.0 ! ! A13 A(1,5,2) 84.7382 -DE/DX = 0.0 ! ! A14 A(1,7,2) 93.2942 -DE/DX = 0.0 ! ! D1 D(3,1,5,2) -111.0583 -DE/DX = 0.0 ! ! D2 D(7,1,5,2) 0.0234 -DE/DX = 0.0 ! ! D3 D(8,1,5,2) 111.9425 -DE/DX = 0.0 ! ! D4 D(3,1,7,2) 111.5224 -DE/DX = 0.0 ! ! D5 D(5,1,7,2) -0.0252 -DE/DX = 0.0 ! ! D6 D(8,1,7,2) -112.5675 -DE/DX = 0.0 ! ! D7 D(4,2,5,1) -111.4494 -DE/DX = 0.0 ! ! D8 D(6,2,5,1) 111.4251 -DE/DX = 0.0 ! ! D9 D(7,2,5,1) -0.0234 -DE/DX = 0.0 ! ! D10 D(4,2,7,1) 111.9361 -DE/DX = 0.0 ! ! D11 D(5,2,7,1) 0.0252 -DE/DX = 0.0 ! ! D12 D(6,2,7,1) -111.9241 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.322506 2.153320 -0.001061 2 13 0 0.043396 4.522681 0.004814 3 17 0 -3.071339 1.477634 1.834431 4 17 0 0.730554 5.278967 -1.821794 5 35 0 0.161189 2.043053 0.004214 6 17 0 0.721760 5.278825 1.834810 7 17 0 -2.256906 4.455922 -0.001071 8 35 0 -3.159625 1.395433 -1.976848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.348343 0.000000 3 Cl 2.094358 4.724551 0.000000 4 Cl 4.733488 2.093001 6.501731 0.000000 5 Br 2.486147 2.482424 3.757477 3.758938 0.000000 6 Cl 4.733578 2.093039 5.369977 3.656614 3.759726 7 Cl 2.303536 2.301278 3.592015 3.594072 3.416014 8 Br 2.275718 4.895509 3.813187 5.499034 3.920692 6 7 8 6 Cl 0.000000 7 Cl 3.594451 0.000000 8 Br 6.683907 3.753024 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 -1.274513 0.521571 -0.192515 2 13 0 1.986085 -0.238313 -0.242243 3 17 0 -1.838911 2.533323 -0.336202 4 17 0 2.562828 -2.249832 -0.199682 5 35 0 0.409596 0.240464 1.614605 6 17 0 3.388246 1.305753 -0.417228 7 17 0 0.313063 0.054710 -1.794988 8 35 0 -2.823290 -1.144166 -0.118333 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5550863 0.2690650 0.2381089 ********************************************************************** 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 -- -101.59194-101.53747-101.53709-101.53702 -56.16139 Alpha occ. eigenvalues -- -56.16110 -9.52761 -9.47123 -9.47085 -9.47079 Alpha occ. eigenvalues -- -7.28573 -7.28465 -7.28127 -7.23087 -7.23049 Alpha occ. eigenvalues -- -7.23043 -7.22618 -7.22597 -7.22581 -7.22574 Alpha occ. eigenvalues -- -7.22560 -7.22554 -4.25041 -4.24907 -2.80434 Alpha occ. eigenvalues -- -2.80359 -2.80325 -2.80235 -2.80175 -2.80031 Alpha occ. eigenvalues -- -0.90100 -0.84317 -0.83836 -0.83123 -0.82859 Alpha occ. eigenvalues -- -0.77971 -0.50588 -0.49656 -0.44596 -0.43210 Alpha occ. eigenvalues -- -0.42670 -0.40576 -0.39825 -0.39199 -0.38526 Alpha occ. eigenvalues -- -0.36605 -0.35885 -0.35621 -0.35050 -0.34867 Alpha occ. eigenvalues -- -0.34405 -0.33882 -0.32219 -0.31883 Alpha virt. eigenvalues -- -0.06713 -0.05436 -0.03100 0.01315 0.01839 Alpha virt. eigenvalues -- 0.02903 0.02971 0.04920 0.08644 0.11696 Alpha virt. eigenvalues -- 0.13433 0.14710 0.15640 0.17577 0.18224 Alpha virt. eigenvalues -- 0.20599 0.29667 0.32481 0.33241 0.33570 Alpha virt. eigenvalues -- 0.33705 0.34491 0.36736 0.39392 0.39705 Alpha virt. eigenvalues -- 0.43019 0.43556 0.44022 0.46705 0.47134 Alpha virt. eigenvalues -- 0.49452 0.50943 0.51697 0.53548 0.53894 Alpha virt. eigenvalues -- 0.56050 0.57058 0.58874 0.59653 0.60946 Alpha virt. eigenvalues -- 0.61459 0.62791 0.64014 0.64567 0.65287 Alpha virt. eigenvalues -- 0.66668 0.68793 0.74487 0.81035 0.82829 Alpha virt. eigenvalues -- 0.83894 0.85054 0.85179 0.85417 0.85530 Alpha virt. eigenvalues -- 0.85965 0.87225 0.91797 0.92483 0.93952 Alpha virt. eigenvalues -- 0.96242 0.97544 1.00927 1.05247 1.09471 Alpha virt. eigenvalues -- 1.23093 1.24788 1.27590 19.27174 19.58393 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.308410 -0.041115 0.413455 -0.004021 0.216844 -0.004086 2 Al -0.041115 11.287452 -0.004828 0.417699 0.220241 0.418355 3 Cl 0.413455 -0.004828 16.829575 -0.000002 -0.017842 0.000043 4 Cl -0.004021 0.417699 -0.000002 16.822973 -0.017890 -0.017293 5 Br 0.216844 0.220241 -0.017842 -0.017890 6.802617 -0.017777 6 Cl -0.004086 0.418355 0.000043 -0.017293 -0.017777 16.823058 7 Cl 0.191345 0.196567 -0.018482 -0.018447 -0.048817 -0.018342 8 Br 0.443717 -0.002387 -0.017226 0.000020 -0.017945 -0.000002 7 8 1 Al 0.191345 0.443717 2 Al 0.196567 -0.002387 3 Cl -0.018482 -0.017226 4 Cl -0.018447 0.000020 5 Br -0.048817 -0.017945 6 Cl -0.018342 -0.000002 7 Cl 16.897086 -0.018328 8 Br -0.018328 6.761921 Mulliken charges: 1 1 Al 0.475452 2 Al 0.508016 3 Cl -0.184692 4 Cl -0.183039 5 Br -0.119430 6 Cl -0.183955 7 Cl -0.162581 8 Br -0.149770 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.475452 2 Al 0.508016 3 Cl -0.184692 4 Cl -0.183039 5 Br -0.119430 6 Cl -0.183955 7 Cl -0.162581 8 Br -0.149770 Electronic spatial extent (au): = 3152.7394 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1152 Y= 0.0641 Z= -0.0420 Tot= 0.1384 Quadrupole moment (field-independent basis, Debye-Ang): XX= -116.2263 YY= -114.3350 ZZ= -103.5583 XY= 0.2112 XZ= 0.3017 YZ= 0.5638 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.8531 YY= -2.9618 ZZ= 7.8149 XY= 0.2112 XZ= 0.3017 YZ= 0.5638 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -90.4234 YYY= -34.6503 ZZZ= 48.6247 XYY= -30.2360 XXY= -11.2706 XXZ= 21.1789 XZZ= -26.4017 YZZ= -10.2305 YYZ= 19.2124 XYZ= -0.1746 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3051.9138 YYYY= -1300.6261 ZZZZ= -635.6634 XXXY= 117.5196 XXXZ= 41.7748 YYYX= 138.7430 YYYZ= 17.4880 ZZZX= 32.4742 ZZZY= 18.6856 XXYY= -734.0510 XXZZ= -583.5406 YYZZ= -327.3801 XXYZ= 8.2087 YYXZ= 10.7996 ZZXY= 33.8413 N-N= 7.907907236258D+02 E-N=-7.165636227925D+03 KE= 2.329886739014D+03 1\1\GINC-CX1-29-15-2\FOpt\RB3LYP\Gen\Al2Br2Cl4\SCAN-USER-1\08-Feb-2015 \0\\# opt=tight b3lyp/gen geom=connectivity pseudo=read gfinput integr al=grid=ultrafine\\Al2Cl4Br2 optimisation\\0,1\Al,-2.3225058781,2.1533 200254,-0.0010614282\Al,0.0433959908,4.52268112,0.0048142329\Cl,-3.071 3391531,1.4776338078,1.8344312435\Cl,0.730553888,5.2789670807,-1.82179 39663\Br,0.1611893487,2.0430531874,0.0042136602\Cl,0.7217597512,5.2788 250225,1.8348095857\Cl,-2.256906425,4.455922147,-0.0010709456\Br,-3.15 96254825,1.3954326092,-1.9768475221\\Version=ES64L-G09RevD.01\State=1- A\HF=-2352.4111073\RMSD=8.569e-09\RMSF=4.760e-06\Dipole=0.0174096,0.03 71399,0.0357964\Quadrupole=1.095976,1.1355996,-2.2315755,-4.7219053,-0 .1323554,-0.1193009\PG=C01 [X(Al2Br2Cl4)]\\@ BETTER TO HUNT IN FIELDS, FOR HEALTH UNBOUGHT THAN FEE THE DOCTOR FOR A NAUSEOUS DRAUGHT. THE WISE, FOR CURE, ON EXERCISE DEPEND; GOD NEVER MADE HIS WORK FOR MAN TO MEND. -- JOHN DRYDEN (1631-1700) Job cpu time: 0 days 0 hours 22 minutes 12.2 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Sun Feb 8 14:53:53 2015.