Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/105514/Gau-15675.inp" -scrdir="/home/scan-user-1/run/105514/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 15676. 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.8775860.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 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 -2.88278 1.58653 1.95216 Cl -2.82227 1.64745 -1.82916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.5432 estimate D2E/DX2 ! ! R2 R(1,6) 1.5432 estimate D2E/DX2 ! ! R3 R(1,7) 2.39 estimate D2E/DX2 ! ! R4 R(1,8) 2.24 estimate D2E/DX2 ! ! R5 R(2,3) 2.24 estimate D2E/DX2 ! ! R6 R(2,4) 1.5432 estimate D2E/DX2 ! ! R7 R(2,5) 2.24 estimate D2E/DX2 ! ! R8 R(2,6) 1.5432 estimate D2E/DX2 ! ! A1 A(4,1,6) 90.0016 estimate D2E/DX2 ! ! A2 A(4,1,7) 114.0671 estimate D2E/DX2 ! ! A3 A(4,1,8) 114.0856 estimate D2E/DX2 ! ! A4 A(6,1,7) 114.0925 estimate D2E/DX2 ! ! A5 A(6,1,8) 114.0826 estimate D2E/DX2 ! ! A6 A(7,1,8) 109.5109 estimate D2E/DX2 ! ! A7 A(3,2,4) 114.0706 estimate D2E/DX2 ! ! A8 A(3,2,5) 109.5196 estimate D2E/DX2 ! ! A9 A(3,2,6) 114.0724 estimate D2E/DX2 ! ! A10 A(4,2,5) 114.093 estimate D2E/DX2 ! ! A11 A(4,2,6) 90.0022 estimate D2E/DX2 ! ! A12 A(5,2,6) 114.0802 estimate D2E/DX2 ! ! A13 A(1,4,2) 89.9977 estimate D2E/DX2 ! ! A14 A(1,6,2) 89.9985 estimate D2E/DX2 ! ! D1 D(6,1,4,2) 0.01 estimate D2E/DX2 ! ! D2 D(7,1,4,2) -116.547 estimate D2E/DX2 ! ! D3 D(8,1,4,2) 116.5601 estimate D2E/DX2 ! ! D4 D(4,1,6,2) -0.01 estimate D2E/DX2 ! ! D5 D(7,1,6,2) 116.5243 estimate D2E/DX2 ! ! D6 D(8,1,6,2) -116.5628 estimate D2E/DX2 ! ! D7 D(3,2,4,1) -116.5456 estimate D2E/DX2 ! ! D8 D(5,2,4,1) 116.5393 estimate D2E/DX2 ! ! D9 D(6,2,4,1) -0.01 estimate D2E/DX2 ! ! D10 D(3,2,6,1) 116.544 estimate D2E/DX2 ! ! D11 D(4,2,6,1) 0.01 estimate D2E/DX2 ! ! D12 D(5,2,6,1) -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 0.549052 5.018673 -1.829609 4 35 0 -0.364880 2.561837 0.000000 5 17 0 0.548690 5.019476 1.829389 6 17 0 -1.908170 4.105024 -0.000270 7 35 0 -2.882783 1.586527 1.952156 8 17 0 -2.822273 1.647452 -1.829163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.182397 0.000000 3 Cl 3.926989 2.240000 0.000000 4 Br 1.543247 1.543190 3.196683 0.000000 5 Cl 3.927162 2.240000 3.658997 3.197070 0.000000 6 Cl 1.543187 1.543229 3.196744 2.182469 3.196879 7 Br 2.390000 4.061193 6.152956 3.331964 4.855432 8 Cl 2.240000 3.927339 4.767700 3.196985 6.009903 6 7 8 6 Cl 0.000000 7 Br 3.332367 0.000000 8 Cl 3.196888 3.782294 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 0.699849 0.469560 -0.116148 2 13 0 -1.371237 -0.218251 -0.135641 3 17 0 -3.173995 1.110682 -0.175622 4 35 0 -0.350374 0.138807 0.965170 5 17 0 -2.021681 -2.361671 -0.119082 6 17 0 -0.321110 0.112754 -1.216948 7 35 0 2.623287 -0.948397 -0.072765 8 17 0 1.350672 2.612861 -0.133108 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7375777 0.3864397 0.2911725 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 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 5 17 No pseudopotential on this center. 6 17 No pseudopotential on this center. 7 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 8 17 No pseudopotential on this center. ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 4 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 7 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 8 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 930.2374932442 Hartrees. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 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) = -2350.78181998 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 -- -101.62397-101.52295-101.52267-101.52244 -56.15864 Alpha occ. eigenvalues -- -56.15612 -9.61435 -9.45502 -9.45474 -9.45452 Alpha occ. eigenvalues -- -7.36762 -7.36753 -7.36121 -7.21466 -7.21438 Alpha occ. eigenvalues -- -7.21415 -7.21014 -7.21006 -7.20986 -7.20978 Alpha occ. eigenvalues -- -7.20964 -7.20957 -4.33243 -4.33103 -2.89634 Alpha occ. eigenvalues -- -2.89079 -2.88517 -2.88079 -2.86265 -2.86178 Alpha occ. eigenvalues -- -1.19637 -1.00060 -0.82180 -0.81490 -0.81080 Alpha occ. eigenvalues -- -0.76637 -0.66721 -0.66400 -0.64841 -0.59574 Alpha occ. eigenvalues -- -0.50954 -0.43303 -0.42238 -0.39268 -0.38453 Alpha occ. eigenvalues -- -0.35744 -0.34654 -0.34159 -0.33501 -0.33334 Alpha occ. eigenvalues -- -0.32929 -0.32139 -0.31013 -0.30517 Alpha virt. eigenvalues -- -0.05857 -0.00545 -0.00118 0.01076 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 0.24396 0.25165 0.26413 0.28594 Alpha virt. eigenvalues -- 0.29630 0.31618 0.36331 0.36708 0.39713 Alpha virt. eigenvalues -- 0.40698 0.42213 0.43971 0.45411 0.47632 Alpha virt. eigenvalues -- 0.51690 0.52427 0.53174 0.54319 0.56666 Alpha virt. eigenvalues -- 0.58250 0.60169 0.60375 0.61173 0.63758 Alpha virt. eigenvalues -- 0.66220 0.67343 0.68181 0.69135 0.80040 Alpha virt. eigenvalues -- 0.81560 0.82995 0.86386 0.86927 0.87014 Alpha virt. eigenvalues -- 0.87464 0.87680 0.87980 0.89548 0.91560 Alpha virt. eigenvalues -- 0.92949 0.93349 0.94839 1.00259 1.02471 Alpha virt. eigenvalues -- 1.04055 1.08929 1.12101 1.20596 1.23995 Alpha virt. eigenvalues -- 1.41927 1.50478 1.62179 19.38200 20.43235 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 12.914865 -0.686356 -0.016292 0.382450 -0.013222 0.301002 2 Al -0.686356 12.845272 0.391650 0.378331 0.387396 0.329189 3 Cl -0.016292 0.391650 16.964139 -0.033843 -0.021365 -0.025473 4 Br 0.382450 0.378331 -0.033843 5.214740 -0.032775 -0.294375 5 Cl -0.013222 0.387396 -0.021365 -0.032775 16.963332 -0.025106 6 Cl 0.301002 0.329189 -0.025473 -0.294375 -0.025106 15.915056 7 Br 0.436572 -0.012792 -0.000067 -0.033314 -0.000137 -0.023786 8 Cl 0.386508 -0.017625 -0.000069 -0.032732 -0.000068 -0.025571 7 8 1 Al 0.436572 0.386508 2 Al -0.012792 -0.017625 3 Cl -0.000067 -0.000069 4 Br -0.033314 -0.032732 5 Cl -0.000137 -0.000068 6 Cl -0.023786 -0.025571 7 Br 6.860669 -0.022178 8 Cl -0.022178 16.970026 Mulliken charges: 1 1 Al -0.705525 2 Al -0.615064 3 Cl -0.258681 4 Br 1.451519 5 Cl -0.258054 6 Cl 0.849064 7 Br -0.204968 8 Cl -0.258291 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al -0.705525 2 Al -0.615064 3 Cl -0.258681 4 Br 1.451519 5 Cl -0.258054 6 Cl 0.849064 7 Br -0.204968 8 Cl -0.258291 Electronic spatial extent (au): = 2496.0054 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0934 Y= 0.0403 Z= 0.0431 Tot= 0.1105 Quadrupole moment (field-independent basis, Debye-Ang): XX= -125.5600 YY= -117.6026 ZZ= -94.9998 XY= -2.7099 XZ= -0.3559 YZ= 0.2226 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.8392 YY= -4.8818 ZZ= 17.7210 XY= -2.7099 XZ= -0.3559 YZ= 0.2226 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 95.0731 YYY= -31.9801 ZZZ= 27.9817 XYY= 28.8346 XXY= -9.7636 XXZ= 14.0911 XZZ= 21.9104 YZZ= -7.8686 YYZ= 13.0242 XYZ= 0.1217 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2380.3943 YYYY= -1355.9746 ZZZZ= -295.2097 XXXY= -86.9886 XXXZ= -23.3746 YYYX= -124.8942 YYYZ= 8.0542 ZZZX= -17.3174 ZZZY= 6.8992 XXYY= -627.8166 XXZZ= -420.4042 YYZZ= -270.5834 XXYZ= 2.9975 YYXZ= -6.8946 ZZXY= -29.0022 N-N= 9.302374932442D+02 E-N=-7.444044940935D+03 KE= 2.336907307114D+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 -0.999925447 -0.718158663 -0.007116066 2 13 0.722032108 1.004285271 -0.000311673 3 17 -0.012401128 -0.009600967 0.020763456 4 35 1.124173172 -1.123321342 -0.000598465 5 17 -0.012555437 -0.009780194 -0.020900135 6 17 -0.835604263 0.836810706 -0.000747822 7 35 0.004495149 0.007212939 -0.011510080 8 17 0.009785845 0.012552250 0.020420785 ------------------------------------------------------------------- Cartesian Forces: Max 1.124173172 RMS 0.538977378 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 1.028755587 RMS 0.317307403 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=-1.18706665D+00 EMin= 8.88201650D-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)= 0.04656060 RMS(Int)= 0.00087821 Iteration 2 RMS(Cart)= 0.00120140 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 2.91631 1.02876 0.00000 0.18452 0.18512 3.10143 R2 2.91620 0.79351 0.00000 0.09038 0.08976 3.00596 R3 4.51645 -0.01418 0.00000 -0.00505 -0.00505 4.51139 R4 4.23299 -0.02579 0.00000 -0.00864 -0.00864 4.22435 R5 4.23299 -0.02594 0.00000 -0.00868 -0.00868 4.22430 R6 2.91621 1.02821 0.00000 0.18438 0.18497 3.10118 R7 4.23299 -0.02618 0.00000 -0.00877 -0.00877 4.22422 R8 2.91628 0.79249 0.00000 0.09027 0.08965 3.00593 A1 1.57082 0.08537 0.00000 0.02721 0.02719 1.59802 A2 1.99085 -0.01638 0.00000 -0.00503 -0.00502 1.98582 A3 1.99117 -0.01794 0.00000 -0.00555 -0.00554 1.98563 A4 1.99129 -0.02258 0.00000 -0.00711 -0.00713 1.98416 A5 1.99112 -0.02387 0.00000 -0.00754 -0.00755 1.98357 A6 1.91132 0.00351 0.00000 0.00071 0.00065 1.91197 A7 1.99091 -0.01747 0.00000 -0.00537 -0.00536 1.98555 A8 1.91148 0.00385 0.00000 0.00081 0.00075 1.91223 A9 1.99094 -0.02346 0.00000 -0.00738 -0.00740 1.98354 A10 1.99130 -0.01737 0.00000 -0.00534 -0.00533 1.98597 A11 1.57083 0.08591 0.00000 0.02730 0.02728 1.59812 A12 1.99107 -0.02336 0.00000 -0.00735 -0.00737 1.98371 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 0.00017 0.00025 0.00000 0.00008 0.00008 0.00026 D2 -2.03413 -0.01349 0.00000 -0.00444 -0.00443 -2.03856 D3 2.03436 0.01223 0.00000 0.00402 0.00400 2.03835 D4 -0.00017 -0.00027 0.00000 -0.00009 -0.00009 -0.00026 D5 2.03373 0.01906 0.00000 0.00631 0.00626 2.03999 D6 -2.03440 -0.01754 0.00000 -0.00580 -0.00575 -2.04015 D7 -2.03410 -0.01303 0.00000 -0.00427 -0.00425 -2.03836 D8 2.03399 0.01269 0.00000 0.00416 0.00414 2.03813 D9 -0.00017 -0.00025 0.00000 -0.00008 -0.00008 -0.00026 D10 2.03408 0.01841 0.00000 0.00607 0.00603 2.04010 D11 0.00017 0.00027 0.00000 0.00009 0.00009 0.00026 D12 -2.03420 -0.01803 0.00000 -0.00594 -0.00590 -2.04009 Item Value Threshold Converged? Maximum Force 1.028756 0.000015 NO RMS Force 0.317307 0.000010 NO Maximum Displacement 0.140665 0.000060 NO RMS Displacement 0.046006 0.000040 NO Predicted change in Energy=-4.705308D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.930981 2.534940 0.000116 2 13 0 -0.338138 4.128408 -0.000284 3 17 0 0.556645 5.055896 -1.826802 4 35 0 -0.290443 2.488029 -0.000561 5 17 0 0.557517 5.056150 1.825623 6 17 0 -1.928807 4.125627 -0.000042 7 35 0 -2.920552 1.577519 1.950352 8 17 0 -2.858674 1.639286 -1.825901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.253062 0.000000 3 Cl 3.985113 2.235405 0.000000 4 Br 1.641208 1.641073 3.262921 0.000000 5 Cl 3.985172 2.235361 3.652425 3.263316 0.000000 6 Cl 1.590688 1.590672 3.221789 2.316455 3.221915 7 Br 2.387327 4.120787 6.201363 3.398906 4.920711 8 Cl 2.235430 3.985186 4.830903 3.263133 6.056314 6 7 8 6 Cl 0.000000 7 Br 3.358638 0.000000 8 Cl 3.221848 3.777265 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 0.736596 0.469107 -0.121452 2 13 0 -1.410621 -0.212885 -0.146675 3 17 0 -3.190888 1.136981 -0.221153 4 35 0 -0.357337 0.147651 1.059031 5 17 0 -2.086416 -2.343645 -0.146355 6 17 0 -0.318109 0.110079 -1.256787 7 35 0 2.639109 -0.972677 -0.089332 8 17 0 1.413080 2.599232 -0.167106 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7162737 0.3721112 0.2861013 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 914.5261641413 Hartrees. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 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 0.005828 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) = -2351.24437756 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 -0.708440136 -0.581041636 -0.006746945 2 13 0.584590219 0.713141950 -0.000369387 3 17 -0.011776324 -0.010284299 0.020327355 4 35 0.798494497 -0.797489528 -0.000984171 5 17 -0.011909331 -0.010437177 -0.020429592 6 17 -0.666593944 0.667352095 -0.000399877 7 35 0.005213968 0.006864614 -0.011365723 8 17 0.010421050 0.011893982 0.019968339 ------------------------------------------------------------------- Cartesian Forces: Max 0.798494497 RMS 0.400797546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.730381201 RMS 0.235183434 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)= 0.05571090 RMS(Int)= 0.03929864 Iteration 2 RMS(Cart)= 0.03879681 RMS(Int)= 0.00273673 Iteration 3 RMS(Cart)= 0.00068011 RMS(Int)= 0.00271076 Iteration 4 RMS(Cart)= 0.00000071 RMS(Int)= 0.00271076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.10143 0.73038 0.37024 0.00000 0.37299 3.47442 R2 3.00596 0.63149 0.17953 0.00000 0.17653 3.18250 R3 4.51139 -0.01420 -0.01010 0.00000 -0.01010 4.50129 R4 4.22435 -0.02540 -0.01727 0.00000 -0.01727 4.20708 R5 4.22430 -0.02559 -0.01737 0.00000 -0.01737 4.20694 R6 3.10118 0.72995 0.36994 0.00000 0.37268 3.47386 R7 4.22422 -0.02579 -0.01753 0.00000 -0.01753 4.20669 R8 3.00593 0.63064 0.17931 0.00000 0.17631 3.18224 A1 1.59802 0.05526 0.05439 0.00000 0.05406 1.65208 A2 1.98582 -0.01064 -0.01005 0.00000 -0.00997 1.97585 A3 1.98563 -0.01208 -0.01108 0.00000 -0.01098 1.97465 A4 1.98416 -0.01499 -0.01426 0.00000 -0.01435 1.96981 A5 1.98357 -0.01618 -0.01510 0.00000 -0.01514 1.96842 A6 1.91197 0.00319 0.00129 0.00000 0.00091 1.91288 A7 1.98555 -0.01165 -0.01072 0.00000 -0.01064 1.97491 A8 1.91223 0.00353 0.00150 0.00000 0.00112 1.91335 A9 1.98354 -0.01581 -0.01479 0.00000 -0.01485 1.96869 A10 1.98597 -0.01155 -0.01066 0.00000 -0.01057 1.97540 A11 1.59812 0.05567 0.05456 0.00000 0.05423 1.65235 A12 1.98371 -0.01567 -0.01474 0.00000 -0.01479 1.96891 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 0.00026 0.00025 0.00016 0.00000 0.00017 0.00042 D2 -2.03856 -0.00828 -0.00885 0.00000 -0.00874 -2.04729 D3 2.03835 0.00707 0.00799 0.00000 0.00784 2.04619 D4 -0.00026 -0.00026 -0.00018 0.00000 -0.00019 -0.00045 D5 2.03999 0.01196 0.01252 0.00000 0.01221 2.05220 D6 -2.04015 -0.01053 -0.01149 0.00000 -0.01117 -2.05132 D7 -2.03836 -0.00780 -0.00850 0.00000 -0.00836 -2.04672 D8 2.03813 0.00751 0.00828 0.00000 0.00814 2.04628 D9 -0.00026 -0.00025 -0.00016 0.00000 -0.00017 -0.00042 D10 2.04010 0.01132 0.01205 0.00000 0.01174 2.05184 D11 0.00026 0.00026 0.00018 0.00000 0.00019 0.00045 D12 -2.04009 -0.01096 -0.01179 0.00000 -0.01146 -2.05155 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=-4.925182D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.974285 2.488339 0.000350 2 13 0 -0.291689 4.172711 -0.000845 3 17 0 0.569449 5.122489 -1.820845 4 35 0 -0.141651 2.340555 -0.001821 5 17 0 0.572497 5.121756 1.817931 6 17 0 -1.975659 4.172444 0.000381 7 35 0 -2.988388 1.562054 1.946479 8 17 0 -2.923707 1.625506 -1.819126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.380807 0.000000 3 Cl 4.089753 2.226215 0.000000 4 Br 1.838584 1.838289 3.399068 0.000000 5 Cl 4.089570 2.226084 3.638777 3.399497 0.000000 6 Cl 1.684105 1.683970 3.270630 2.592181 3.270746 7 Br 2.381980 4.228450 6.287100 3.536360 5.036656 8 Cl 2.226291 4.089244 4.942775 3.399077 6.138028 6 7 8 6 Cl 0.000000 7 Br 3.409846 0.000000 8 Cl 3.270518 3.766695 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 0.802436 0.467583 -0.136364 2 13 0 -1.481002 -0.205346 -0.172662 3 17 0 -3.221816 1.175415 -0.310870 4 35 0 -0.372769 0.168417 1.245585 5 17 0 -2.195243 -2.313620 -0.194782 6 17 0 -0.311289 0.100003 -1.344963 7 35 0 2.669544 -1.011396 -0.117578 8 17 0 1.518596 2.573212 -0.235438 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6726375 0.3461968 0.2773614 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 886.9032918556 Hartrees. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 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 0.002939 0.001149 0.009238 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) = -2351.82214102 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 -0.349790797 -0.396783992 -0.006319786 2 13 0.400127784 0.354563147 -0.000436131 3 17 -0.011084227 -0.011452341 0.019463665 4 35 0.380718060 -0.379693030 -0.001058088 5 17 -0.011184352 -0.011545886 -0.019507148 6 17 -0.426807600 0.427110514 -0.000118785 7 35 0.006519564 0.006650463 -0.011122521 8 17 0.011501567 0.011151126 0.019098793 ------------------------------------------------------------------- Cartesian Forces: Max 0.427110514 RMS 0.225596842 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.408556154 RMS 0.131174103 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)= 0.06094545 RMS(Int)= 0.10390610 Iteration 2 RMS(Cart)= 0.05281677 RMS(Int)= 0.04834437 Iteration 3 RMS(Cart)= 0.04408710 RMS(Int)= 0.00641240 Iteration 4 RMS(Cart)= 0.00058179 RMS(Int)= 0.00640475 Iteration 5 RMS(Cart)= 0.00000080 RMS(Int)= 0.00640475 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.47442 0.35187 0.62781 0.00000 0.63289 4.10731 R2 3.18250 0.40856 0.29714 0.00000 0.29114 3.47364 R3 4.50129 -0.01445 -0.01701 0.00000 -0.01701 4.48428 R4 4.20708 -0.02484 -0.02907 0.00000 -0.02907 4.17801 R5 4.20694 -0.02509 -0.02923 0.00000 -0.02923 4.17771 R6 3.47386 0.35142 0.62730 0.00000 0.63237 4.10623 R7 4.20669 -0.02520 -0.02951 0.00000 -0.02951 4.17718 R8 3.18224 0.40795 0.29676 0.00000 0.29076 3.47300 A1 1.65208 0.01348 0.09099 0.00000 0.08954 1.74162 A2 1.97585 -0.00274 -0.01679 0.00000 -0.01648 1.95937 A3 1.97465 -0.00396 -0.01848 0.00000 -0.01810 1.95655 A4 1.96981 -0.00452 -0.02415 0.00000 -0.02427 1.94554 A5 1.96842 -0.00559 -0.02549 0.00000 -0.02548 1.94294 A6 1.91288 0.00365 0.00153 0.00000 0.00041 1.91329 A7 1.97491 -0.00364 -0.01790 0.00000 -0.01756 1.95735 A8 1.91335 0.00400 0.00189 0.00000 0.00076 1.91411 A9 1.96869 -0.00528 -0.02500 0.00000 -0.02504 1.94365 A10 1.97540 -0.00350 -0.01779 0.00000 -0.01742 1.95798 A11 1.65235 0.01379 0.09128 0.00000 0.08982 1.74217 A12 1.96891 -0.00510 -0.02490 0.00000 -0.02494 1.94397 A13 1.40862 0.01233 -0.17593 0.00000 -0.14942 1.25920 A14 1.57014 -0.03960 -0.00635 0.00000 -0.02994 1.54020 D1 0.00042 0.00025 0.00028 0.00000 0.00030 0.00072 D2 -2.04729 -0.00085 -0.01471 0.00000 -0.01432 -2.06161 D3 2.04619 -0.00027 0.01319 0.00000 0.01270 2.05889 D4 -0.00045 -0.00025 -0.00032 0.00000 -0.00036 -0.00081 D5 2.05220 0.00222 0.02055 0.00000 0.01956 2.07176 D6 -2.05132 -0.00100 -0.01880 0.00000 -0.01777 -2.06909 D7 -2.04672 -0.00035 -0.01408 0.00000 -0.01362 -2.06034 D8 2.04628 0.00011 0.01370 0.00000 0.01325 2.05953 D9 -0.00042 -0.00025 -0.00028 0.00000 -0.00030 -0.00072 D10 2.05184 0.00163 0.01975 0.00000 0.01875 2.07059 D11 0.00045 0.00025 0.00032 0.00000 0.00036 0.00081 D12 -2.05155 -0.00134 -0.01929 0.00000 -0.01826 -2.06982 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=-1.565810D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.039649 2.428209 0.000755 2 13 0 -0.231706 4.239598 -0.001749 3 17 0 0.585060 5.214767 -1.809881 4 35 0 0.107892 2.093377 -0.004257 5 17 0 0.591031 5.212688 1.804455 6 17 0 -2.069345 4.266140 0.001019 7 35 0 -3.083146 1.542375 1.939169 8 17 0 -3.013569 1.608702 -1.807007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.559257 0.000000 3 Cl 4.234668 2.210747 0.000000 4 Br 2.173493 2.172924 3.637450 0.000000 5 Cl 4.234045 2.210469 3.614342 3.637989 0.000000 6 Cl 1.838171 1.837833 3.350391 3.075921 3.350513 7 Br 2.372980 4.378685 6.402935 3.776669 5.195086 8 Cl 2.210908 4.233123 5.094491 3.637078 6.246960 6 7 8 6 Cl 0.000000 7 Br 3.493295 0.000000 8 Cl 3.349999 3.747409 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 0.893976 0.462022 -0.173277 2 13 0 -1.577242 -0.201472 -0.224797 3 17 0 -3.264420 1.206554 -0.466244 4 35 0 -0.403713 0.223516 1.553914 5 17 0 -2.332327 -2.278824 -0.249891 6 17 0 -0.295924 0.061343 -1.515837 7 35 0 2.716155 -1.057821 -0.145448 8 17 0 1.654261 2.529372 -0.363403 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5990076 0.3092831 0.2659692 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 849.1904490470 Hartrees. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 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 0.009973 0.002688 0.010623 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) = -2352.22938818 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 -0.106115307 -0.223709636 -0.005701148 2 13 0.226895259 0.110348097 -0.000441494 3 17 -0.010669530 -0.013326599 0.018042894 4 35 0.076667211 -0.075814055 -0.000607976 5 17 -0.010746312 -0.013338294 -0.018019365 6 17 -0.198032469 0.198218184 -0.000150208 7 35 0.008740093 0.006925103 -0.010832132 8 17 0.013261055 0.010697201 0.017709429 ------------------------------------------------------------------- Cartesian Forces: Max 0.226895259 RMS 0.095133966 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.200450562 RMS 0.053873682 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)= 0.06231330 RMS(Int)= 0.10586950 Iteration 2 RMS(Cart)= 0.04852537 RMS(Int)= 0.05217032 Iteration 3 RMS(Cart)= 0.04308302 RMS(Int)= 0.00601747 Iteration 4 RMS(Cart)= 0.00131575 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 4.10731 0.08022 0.63370 0.00000 0.63732 4.74462 R2 3.47364 0.20045 0.29152 0.00000 0.28696 3.76060 R3 4.48428 -0.01528 -0.01703 0.00000 -0.01703 4.46725 R4 4.17801 -0.02429 -0.02911 0.00000 -0.02911 4.14890 R5 4.17771 -0.02458 -0.02927 0.00000 -0.02927 4.14844 R6 4.10623 0.07955 0.63318 0.00000 0.63679 4.74302 R7 4.17718 -0.02460 -0.02955 0.00000 -0.02955 4.14763 R8 3.47300 0.20003 0.29113 0.00000 0.28657 3.75957 A1 1.74162 -0.01974 0.08966 0.00000 0.08792 1.82955 A2 1.95937 0.00264 -0.01650 0.00000 -0.01619 1.94318 A3 1.95655 0.00169 -0.01812 0.00000 -0.01768 1.93887 A4 1.94554 0.00413 -0.02430 0.00000 -0.02445 1.92109 A5 1.94294 0.00311 -0.02551 0.00000 -0.02550 1.91745 A6 1.91329 0.00634 0.00041 0.00000 -0.00092 1.91237 A7 1.95735 0.00186 -0.01758 0.00000 -0.01721 1.94014 A8 1.91411 0.00672 0.00076 0.00000 -0.00058 1.91354 A9 1.94365 0.00335 -0.02507 0.00000 -0.02513 1.91852 A10 1.95798 0.00205 -0.01744 0.00000 -0.01705 1.94093 A11 1.74217 -0.01942 0.08994 0.00000 0.08820 1.83037 A12 1.94397 0.00357 -0.02497 0.00000 -0.02502 1.91895 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 0.00072 0.00024 0.00030 0.00000 0.00033 0.00106 D2 -2.06161 0.00535 -0.01433 0.00000 -0.01392 -2.07553 D3 2.05889 -0.00635 0.01272 0.00000 0.01219 2.07108 D4 -0.00081 -0.00026 -0.00036 0.00000 -0.00040 -0.00121 D5 2.07176 -0.00623 0.01958 0.00000 0.01843 2.09019 D6 -2.06909 0.00715 -0.01779 0.00000 -0.01658 -2.08566 D7 -2.06034 0.00586 -0.01364 0.00000 -0.01315 -2.07350 D8 2.05953 -0.00603 0.01327 0.00000 0.01278 2.07231 D9 -0.00072 -0.00024 -0.00030 0.00000 -0.00033 -0.00106 D10 2.07059 -0.00672 0.01877 0.00000 0.01759 2.08818 D11 0.00081 0.00026 0.00036 0.00000 0.00040 0.00121 D12 -2.06982 0.00693 -0.01829 0.00000 -0.01709 -2.08691 Item Value Threshold Converged? Maximum Force 0.200451 0.000015 NO RMS Force 0.053874 0.000010 NO Maximum Displacement 0.470492 0.000060 NO RMS Displacement 0.136748 0.000040 NO Predicted change in Energy=-3.145142D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.095076 2.387055 0.001168 2 13 0 -0.190562 4.296371 -0.002569 3 17 0 0.593664 5.286906 -1.797839 4 35 0 0.356865 1.846903 -0.006961 5 17 0 0.601803 5.283789 1.790321 6 17 0 -2.178468 4.375329 0.001594 7 35 0 -3.158186 1.530095 1.930874 8 17 0 -3.083473 1.599407 -1.794083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.696790 0.000000 3 Cl 4.344524 2.195259 0.000000 4 Br 2.510746 2.509898 3.885478 0.000000 5 Cl 4.343420 2.194834 3.588171 3.886182 0.000000 6 Cl 1.990022 1.989478 3.428360 3.580632 3.428521 7 Br 2.363969 4.494138 6.487936 4.026308 5.314837 8 Cl 2.195506 4.341897 5.207591 3.884712 6.324863 6 7 8 6 Cl 0.000000 7 Br 3.574538 0.000000 8 Cl 3.427715 3.726351 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 0.965456 0.445493 -0.232142 2 13 0 -1.648525 -0.215972 -0.279524 3 17 0 -3.293717 1.185745 -0.663839 4 35 0 -0.443048 0.362245 1.844642 5 17 0 -2.426523 -2.267361 -0.217738 6 17 0 -0.272794 -0.054535 -1.707573 7 35 0 2.756159 -1.093653 -0.119178 8 17 0 1.753094 2.466474 -0.572002 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5287818 0.2789502 0.2576599 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 819.4828818986 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 0.029290 0.004054 0.006554 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) = -2352.33835880 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 -0.039455532 -0.128652289 -0.004907055 2 13 0.131474476 0.043021611 -0.000365833 3 17 -0.010276596 -0.015013815 0.016377088 4 35 -0.016006998 0.016683495 -0.000218525 5 17 -0.010341566 -0.014976346 -0.016309574 6 17 -0.081157630 0.081488809 -0.000299753 7 35 0.010906490 0.007154231 -0.010385897 8 17 0.014857357 0.010294305 0.016109550 ------------------------------------------------------------------- Cartesian Forces: Max 0.131474476 RMS 0.047033301 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.093259108 RMS 0.026810221 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 0.80208. Iteration 1 RMS(Cart)= 0.05914207 RMS(Int)= 0.07493581 Iteration 2 RMS(Cart)= 0.04127920 RMS(Int)= 0.02490475 Iteration 3 RMS(Cart)= 0.02012128 RMS(Int)= 0.00292059 Iteration 4 RMS(Cart)= 0.00007889 RMS(Int)= 0.00292034 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00292034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.74462 -0.00234 0.51118 0.00000 0.51271 5.25733 R2 3.76060 0.09326 0.23016 0.00000 0.22814 3.98874 R3 4.46725 -0.01598 -0.01366 0.00000 -0.01366 4.45360 R4 4.14890 -0.02355 -0.02335 0.00000 -0.02335 4.12556 R5 4.14844 -0.02384 -0.02348 0.00000 -0.02348 4.12496 R6 4.74302 -0.00315 0.51075 0.00000 0.51228 5.25530 R7 4.14763 -0.02379 -0.02370 0.00000 -0.02370 4.12394 R8 3.75957 0.09286 0.22985 0.00000 0.22783 3.98740 A1 1.82955 -0.03035 0.07052 0.00000 0.06951 1.89906 A2 1.94318 0.00273 -0.01298 0.00000 -0.01284 1.93033 A3 1.93887 0.00209 -0.01418 0.00000 -0.01395 1.92492 A4 1.92109 0.00776 -0.01961 0.00000 -0.01976 1.90133 A5 1.91745 0.00674 -0.02045 0.00000 -0.02049 1.89696 A6 1.91237 0.00978 -0.00074 0.00000 -0.00164 1.91073 A7 1.94014 0.00211 -0.01380 0.00000 -0.01361 1.92653 A8 1.91354 0.01019 -0.00046 0.00000 -0.00137 1.91217 A9 1.91852 0.00695 -0.02016 0.00000 -0.02025 1.89827 A10 1.94093 0.00233 -0.01367 0.00000 -0.01348 1.92745 A11 1.83037 -0.03000 0.07075 0.00000 0.06974 1.90011 A12 1.91895 0.00715 -0.02007 0.00000 -0.02015 1.89880 A13 1.13409 0.04374 -0.10035 0.00000 -0.08775 1.04633 A14 1.48918 0.01661 -0.04092 0.00000 -0.05150 1.43768 D1 0.00106 0.00022 0.00027 0.00000 0.00029 0.00135 D2 -2.07553 0.00754 -0.01116 0.00000 -0.01093 -2.08646 D3 2.07108 -0.00842 0.00978 0.00000 0.00947 2.08056 D4 -0.00121 -0.00024 -0.00032 0.00000 -0.00034 -0.00155 D5 2.09019 -0.01040 0.01478 0.00000 0.01403 2.10422 D6 -2.08566 0.01099 -0.01329 0.00000 -0.01250 -2.09816 D7 -2.07350 0.00804 -0.01055 0.00000 -0.01028 -2.08378 D8 2.07231 -0.00817 0.01025 0.00000 0.00997 2.08228 D9 -0.00106 -0.00022 -0.00027 0.00000 -0.00029 -0.00135 D10 2.08818 -0.01074 0.01411 0.00000 0.01334 2.10151 D11 0.00121 0.00024 0.00032 0.00000 0.00034 0.00155 D12 -2.08691 0.01090 -0.01371 0.00000 -0.01293 -2.09984 Item Value Threshold Converged? Maximum Force 0.093259 0.000015 NO RMS Force 0.026810 0.000010 NO Maximum Displacement 0.376967 0.000060 NO RMS Displacement 0.107385 0.000040 NO Predicted change in Energy=-2.390015D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.131866 2.365928 0.001492 2 13 0 -0.169351 4.334132 -0.003153 3 17 0 0.595160 5.332365 -1.787482 4 35 0 0.556348 1.649507 -0.009254 5 17 0 0.604605 5.328577 1.778552 6 17 0 -2.274887 4.471825 0.002024 7 35 0 -3.206215 1.525852 1.923542 8 17 0 -3.127227 1.597667 -1.783216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.779445 0.000000 3 Cl 4.408725 2.182837 0.000000 4 Br 2.782062 2.780987 4.089871 0.000000 5 Cl 4.407210 2.182293 3.566049 4.090738 0.000000 6 Cl 2.110749 2.110040 3.489991 3.997687 3.490208 7 Br 2.356741 4.563018 6.535419 4.231769 5.385545 8 Cl 2.183152 4.405212 5.272965 4.088808 6.366510 6 7 8 6 Cl 0.000000 7 Br 3.638456 0.000000 8 Cl 3.489176 3.708294 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 1.010171 0.369494 -0.352673 2 13 0 -1.688261 -0.292793 -0.280881 3 17 0 -3.305939 0.973858 -1.018099 4 35 0 -0.483958 0.868948 1.940358 5 17 0 -2.476088 -2.264421 0.223513 6 17 0 -0.245361 -0.506991 -1.805489 7 35 0 2.783190 -1.109815 0.118790 8 17 0 1.812213 2.234802 -1.154863 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4767765 0.2594974 0.2516931 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 800.0287595164 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= 0.993292 0.115505 0.004893 0.002559 Ang= 13.28 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) = -2352.34584324 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 -0.028634329 -0.081112431 -0.004149263 2 13 0.083495205 0.031790650 -0.000292401 3 17 -0.009730100 -0.015992179 0.014653240 4 35 -0.034877831 0.035399012 -0.000042330 5 17 -0.009782396 -0.015927712 -0.014552621 6 17 -0.028554660 0.029005339 -0.000385236 7 35 0.012317168 0.007088131 -0.009697685 8 17 0.015766944 0.009749189 0.014466296 ------------------------------------------------------------------- Cartesian Forces: Max 0.083495205 RMS 0.029930582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.044121873 RMS 0.018960267 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 0.21109 0.21131 0.25665 Eigenvalues --- 1.18310 2.35147 2.63308 RFO step: Lambda=-3.35637352D-02 EMin= 6.05387711D-02 Quartic linear search produced a step of -0.34062. Iteration 1 RMS(Cart)= 0.08577933 RMS(Int)= 0.00426450 Iteration 2 RMS(Cart)= 0.00411349 RMS(Int)= 0.00121331 Iteration 3 RMS(Cart)= 0.00000455 RMS(Int)= 0.00121331 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00121331 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.25733 -0.02010 -0.17464 -0.00212 -0.17684 5.08050 R2 3.98874 0.04412 -0.07771 0.02750 -0.05012 3.93862 R3 4.45360 -0.01605 0.00465 -0.13058 -0.12593 4.32767 R4 4.12556 -0.02245 0.00795 -0.11137 -0.10342 4.02214 R5 4.12496 -0.02270 0.00800 -0.11266 -0.10466 4.02030 R6 5.25530 -0.02088 -0.17449 -0.00278 -0.17734 5.07796 R7 4.12394 -0.02261 0.00807 -0.11228 -0.10421 4.01972 R8 3.98740 0.04369 -0.07760 0.02732 -0.05018 3.93721 A1 1.89906 -0.03234 -0.02368 -0.11370 -0.13822 1.76084 A2 1.93033 0.00132 0.00437 0.00019 0.00367 1.93400 A3 1.92492 0.00092 0.00475 -0.00227 0.00127 1.92619 A4 1.90133 0.00935 0.00673 0.02940 0.03367 1.93499 A5 1.89696 0.00833 0.00698 0.02483 0.02913 1.92609 A6 1.91073 0.01240 0.00056 0.06136 0.06019 1.97092 A7 1.92653 0.00082 0.00464 -0.00192 0.00161 1.92814 A8 1.91217 0.01287 0.00047 0.06330 0.06203 1.97420 A9 1.89827 0.00854 0.00690 0.02622 0.03050 1.92877 A10 1.92745 0.00103 0.00459 -0.00118 0.00230 1.92976 A11 1.90011 -0.03200 -0.02375 -0.11355 -0.13817 1.76194 A12 1.89880 0.00871 0.00686 0.02687 0.03111 1.92991 A13 1.04633 0.03593 0.02989 0.09538 0.12565 1.17198 A14 1.43768 0.02842 0.01754 0.13186 0.15073 1.58841 D1 0.00135 0.00019 -0.00010 0.00090 0.00070 0.00205 D2 -2.08646 0.00815 0.00372 0.03586 0.03842 -2.04804 D3 2.08056 -0.00891 -0.00323 -0.03983 -0.04178 2.03877 D4 -0.00155 -0.00022 0.00012 -0.00108 -0.00088 -0.00243 D5 2.10422 -0.01243 -0.00478 -0.05153 -0.05728 2.04693 D6 -2.09816 0.01279 0.00426 0.05395 0.05893 -2.03923 D7 -2.08378 0.00864 0.00350 0.03833 0.04058 -2.04319 D8 2.08228 -0.00874 -0.00340 -0.03909 -0.04123 2.04105 D9 -0.00135 -0.00019 0.00010 -0.00090 -0.00070 -0.00205 D10 2.10151 -0.01270 -0.00454 -0.05304 -0.05840 2.04311 D11 0.00155 0.00022 -0.00012 0.00108 0.00088 0.00244 D12 -2.09984 0.01283 0.00441 0.05407 0.05929 -2.04055 Item Value Threshold Converged? Maximum Force 0.044122 0.000015 NO RMS Force 0.018960 0.000010 NO Maximum Displacement 0.247773 0.000060 NO RMS Displacement 0.085343 0.000040 NO Predicted change in Energy=-2.000063D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.210776 2.306883 0.004159 2 13 0 -0.111130 4.411479 -0.002603 3 17 0 0.621775 5.323144 -1.779614 4 35 0 0.425232 1.778416 -0.006946 5 17 0 0.631138 5.322372 1.770547 6 17 0 -2.194509 4.391043 0.001621 7 35 0 -3.194102 1.501124 1.908996 8 17 0 -3.121062 1.571393 -1.773657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.972858 0.000000 3 Cl 4.505888 2.127452 0.000000 4 Br 2.688483 2.687141 3.968133 0.000000 5 Cl 4.504418 2.127146 3.550174 3.970076 0.000000 6 Cl 2.084225 2.083484 3.460212 3.699856 3.461323 7 Br 2.290104 4.650709 6.540229 4.104546 5.408657 8 Cl 2.128425 4.501379 5.299481 3.967408 6.380457 6 7 8 6 Cl 0.000000 7 Br 3.604011 0.000000 8 Cl 3.458401 3.684047 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 1.107357 0.435593 -0.282074 2 13 0 -1.788101 -0.237664 -0.312686 3 17 0 -3.312167 1.183026 -0.742701 4 35 0 -0.449655 0.463258 1.909475 5 17 0 -2.523595 -2.226633 -0.145950 6 17 0 -0.271306 -0.134888 -1.737352 7 35 0 2.771203 -1.124761 -0.078380 8 17 0 1.847980 2.389055 -0.689082 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5156747 0.2654480 0.2507673 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 807.6158711343 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= 0.995575 -0.093755 -0.002892 0.005700 Ang= -10.78 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) = -2352.37352611 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 -0.006782220 -0.071161766 -0.004703326 2 13 0.073495524 0.009500551 -0.000352840 3 17 -0.004817290 -0.007547468 0.004751148 4 35 -0.027604858 0.028143795 -0.000001489 5 17 -0.004854481 -0.007557528 -0.004663230 6 17 -0.041159347 0.041591570 -0.000258381 7 35 0.004223142 0.002162263 0.000682235 8 17 0.007499528 0.004868584 0.004545884 ------------------------------------------------------------------- Cartesian Forces: Max 0.073495524 RMS 0.025764131 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051227335 RMS 0.015485417 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 1.4213D+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 0.09485 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=-7.96020096D-03 EMin= 5.26350623D-02 Quartic linear search produced a step of 0.84929. Iteration 1 RMS(Cart)= 0.08774787 RMS(Int)= 0.00562970 Iteration 2 RMS(Cart)= 0.00437068 RMS(Int)= 0.00294712 Iteration 3 RMS(Cart)= 0.00000530 RMS(Int)= 0.00294712 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00294712 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.08050 -0.01678 -0.15019 0.07301 -0.07698 5.00352 R2 3.93862 0.05123 -0.04257 0.06168 0.01885 3.95747 R3 4.32767 -0.00201 -0.10695 0.09121 -0.01574 4.31193 R4 4.02214 -0.00869 -0.08783 -0.00039 -0.08822 3.93392 R5 4.02030 -0.00886 -0.08889 -0.00115 -0.09004 3.93026 R6 5.07796 -0.01748 -0.15062 0.07229 -0.07812 4.99984 R7 4.01972 -0.00882 -0.08851 -0.00104 -0.08955 3.93017 R8 3.93721 0.05082 -0.04262 0.06143 0.01856 3.95578 A1 1.76084 -0.01852 -0.11739 -0.03085 -0.15051 1.61033 A2 1.93400 0.00036 0.00312 -0.00736 -0.00651 1.92749 A3 1.92619 -0.00009 0.00108 -0.00977 -0.01179 1.91440 A4 1.93499 0.00371 0.02859 -0.00068 0.02177 1.95676 A5 1.92609 0.00291 0.02474 -0.00426 0.01380 1.93989 A6 1.97092 0.00878 0.05112 0.04419 0.09146 2.06238 A7 1.92814 -0.00001 0.00137 -0.00842 -0.00976 1.91838 A8 1.97420 0.00898 0.05269 0.04434 0.09320 2.06740 A9 1.92877 0.00313 0.02590 -0.00256 0.01693 1.94571 A10 1.92976 0.00007 0.00196 -0.00866 -0.00956 1.92020 A11 1.76194 -0.01824 -0.11734 -0.03062 -0.15030 1.61165 A12 1.92991 0.00320 0.02642 -0.00285 0.01700 1.94691 A13 1.17198 0.02763 0.10671 0.02533 0.13543 1.30741 A14 1.58841 0.00913 0.12801 0.03613 0.16538 1.75379 D1 0.00205 0.00011 0.00059 0.00034 0.00068 0.00273 D2 -2.04804 0.00548 0.03263 0.02046 0.05007 -1.99798 D3 2.03877 -0.00610 -0.03549 -0.02424 -0.05632 1.98245 D4 -0.00243 -0.00012 -0.00075 -0.00043 -0.00095 -0.00339 D5 2.04693 -0.00797 -0.04865 -0.02548 -0.07534 1.97160 D6 -2.03923 0.00830 0.05005 0.02821 0.07872 -1.96051 D7 -2.04319 0.00576 0.03447 0.02185 0.05311 -1.99008 D8 2.04105 -0.00591 -0.03502 -0.02307 -0.05475 1.98630 D9 -0.00205 -0.00011 -0.00059 -0.00034 -0.00068 -0.00273 D10 2.04311 -0.00807 -0.04960 -0.02610 -0.07649 1.96662 D11 0.00244 0.00012 0.00075 0.00043 0.00096 0.00339 D12 -2.04055 0.00823 0.05035 0.02743 0.07847 -1.96208 Item Value Threshold Converged? Maximum Force 0.051227 0.000015 NO RMS Force 0.015485 0.000010 NO Maximum Displacement 0.210881 0.000060 NO RMS Displacement 0.087479 0.000040 NO Predicted change in Energy=-1.284811D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.308987 2.234084 0.000255 2 13 0 -0.034729 4.512419 -0.005770 3 17 0 0.653774 5.322012 -1.793538 4 35 0 0.316289 1.890009 -0.009706 5 17 0 0.659154 5.320939 1.780348 6 17 0 -2.119142 4.319660 -0.004046 7 35 0 -3.206967 1.457315 1.948783 8 17 0 -3.112825 1.549416 -1.793824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.219176 0.000000 3 Cl 4.640145 2.079806 0.000000 4 Br 2.647746 2.645800 3.882601 0.000000 5 Cl 4.637592 2.079758 3.573890 3.884987 0.000000 6 Cl 2.094203 2.093307 3.449066 3.440139 3.450442 7 Br 2.281775 4.818405 6.621644 4.054163 5.468350 8 Cl 2.081741 4.631543 5.331017 3.880451 6.420818 6 7 8 6 Cl 0.000000 7 Br 3.631793 0.000000 8 Cl 3.444555 3.744923 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 1.215894 0.490063 -0.265365 2 13 0 -1.917703 -0.245263 -0.319710 3 17 0 -3.351595 1.233869 -0.605570 4 35 0 -0.437763 0.331160 1.796364 5 17 0 -2.542137 -2.227185 -0.233317 6 17 0 -0.298397 -0.005474 -1.624427 7 35 0 2.814560 -1.132533 -0.131391 8 17 0 1.835400 2.461473 -0.517161 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5419389 0.2666318 0.2435515 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 808.1846843866 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 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= 0.999527 -0.030619 -0.002458 -0.001127 Ang= -3.52 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) = -2352.38799856 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 0.009035004 -0.053697376 0.004657017 2 13 0.052039807 -0.011124310 -0.000117146 3 17 0.000621884 0.000955689 -0.005444299 4 35 -0.017784920 0.017788094 0.000206297 5 17 0.000610556 0.000889059 0.005418833 6 17 -0.044860928 0.044444586 0.000178915 7 35 0.001273303 0.001353257 0.000069573 8 17 -0.000934707 -0.000608999 -0.004969189 ------------------------------------------------------------------- Cartesian Forces: Max 0.053697376 RMS 0.020946473 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047621410 RMS 0.012526495 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 0.10078 0.10674 0.16059 Eigenvalues --- 0.17088 0.17088 0.18574 0.18684 0.18862 Eigenvalues --- 0.18866 0.19793 0.19909 0.20474 0.23917 Eigenvalues --- 1.23957 1.92386 2.71980 RFO step: Lambda=-4.53069434D-03 EMin= 6.00392647D-02 Quartic linear search produced a step of 0.28164. Iteration 1 RMS(Cart)= 0.03645621 RMS(Int)= 0.00115955 Iteration 2 RMS(Cart)= 0.00079435 RMS(Int)= 0.00087756 Iteration 3 RMS(Cart)= 0.00000066 RMS(Int)= 0.00087756 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.00352 -0.01271 -0.02168 0.06129 0.03961 5.04312 R2 3.95747 0.04733 0.00531 0.05465 0.05996 4.01743 R3 4.31193 -0.00090 -0.00443 -0.02983 -0.03427 4.27766 R4 3.93392 0.00484 -0.02485 0.02507 0.00023 3.93415 R5 3.93026 0.00526 -0.02536 0.02809 0.00273 3.93299 R6 4.99984 -0.01277 -0.02200 0.06120 0.03920 5.03904 R7 3.93017 0.00520 -0.02522 0.02772 0.00250 3.93268 R8 3.95578 0.04762 0.00523 0.05475 0.05998 4.01576 A1 1.61033 -0.00300 -0.04239 -0.00935 -0.05247 1.55786 A2 1.92749 -0.00016 -0.00183 -0.00578 -0.00853 1.91897 A3 1.91440 0.00004 -0.00332 -0.00439 -0.00876 1.90564 A4 1.95676 -0.00090 0.00613 -0.00748 -0.00311 1.95364 A5 1.93989 -0.00050 0.00389 -0.00475 -0.00273 1.93716 A6 2.06238 0.00309 0.02576 0.02346 0.04840 2.11079 A7 1.91838 -0.00010 -0.00275 -0.00571 -0.00944 1.90893 A8 2.06740 0.00340 0.02625 0.02559 0.05102 2.11842 A9 1.94571 -0.00068 0.00477 -0.00607 -0.00313 1.94257 A10 1.92020 -0.00032 -0.00269 -0.00675 -0.01049 1.90971 A11 1.61165 -0.00306 -0.04233 -0.00938 -0.05245 1.55919 A12 1.94691 -0.00079 0.00479 -0.00667 -0.00379 1.94312 A13 1.30741 0.01597 0.03814 0.00877 0.04764 1.35505 A14 1.75379 -0.00991 0.04658 0.00996 0.05729 1.81108 D1 0.00273 -0.00009 0.00019 -0.00067 -0.00051 0.00222 D2 -1.99798 0.00221 0.01410 0.01271 0.02579 -1.97219 D3 1.98245 -0.00185 -0.01586 -0.01048 -0.02523 1.95722 D4 -0.00339 0.00015 -0.00027 0.00083 0.00059 -0.00280 D5 1.97160 -0.00160 -0.02122 -0.01145 -0.03252 1.93908 D6 -1.96051 0.00151 0.02217 0.01062 0.03250 -1.92802 D7 -1.99008 0.00212 0.01496 0.01230 0.02617 -1.96392 D8 1.98630 -0.00211 -0.01542 -0.01187 -0.02614 1.96016 D9 -0.00273 0.00009 -0.00019 0.00067 0.00051 -0.00222 D10 1.96662 -0.00176 -0.02154 -0.01248 -0.03379 1.93283 D11 0.00339 -0.00015 0.00027 -0.00083 -0.00059 0.00280 D12 -1.96208 0.00173 0.02210 0.01213 0.03395 -1.92813 Item Value Threshold Converged? Maximum Force 0.047621 0.000015 NO RMS Force 0.012526 0.000010 NO Maximum Displacement 0.094206 0.000060 NO RMS Displacement 0.036597 0.000040 NO Predicted change in Energy=-3.092514D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.358839 2.193549 0.002111 2 13 0 0.003790 4.560736 -0.004912 3 17 0 0.669642 5.330146 -1.820470 4 35 0 0.294756 1.910117 -0.007477 5 17 0 0.675337 5.328731 1.808956 6 17 0 -2.105734 4.304357 -0.002287 7 35 0 -3.208108 1.447795 1.963404 8 17 0 -3.124278 1.530424 -1.816821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.344494 0.000000 3 Cl 4.725647 2.081250 0.000000 4 Br 2.668706 2.666543 3.888969 0.000000 5 Cl 4.722317 2.081083 3.629430 3.889883 0.000000 6 Cl 2.125933 2.125048 3.472858 3.390393 3.473370 7 Br 2.263643 4.886814 6.665380 4.045760 5.492418 8 Cl 2.081861 4.717056 5.369519 3.886861 6.481548 6 7 8 6 Cl 0.000000 7 Br 3.638559 0.000000 8 Cl 3.467661 3.782057 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 1.278229 0.504233 -0.264495 2 13 0 -1.979615 -0.249709 -0.325014 3 17 0 -3.373598 1.274875 -0.578110 4 35 0 -0.432275 0.306043 1.774350 5 17 0 -2.560045 -2.246701 -0.247354 6 17 0 -0.301856 0.018616 -1.601319 7 35 0 2.820393 -1.148297 -0.142213 8 17 0 1.855141 2.492625 -0.482699 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5399290 0.2647666 0.2391787 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 801.6983501655 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 694 LenP2D= 4132. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.15D-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= 0.999979 -0.006337 -0.000656 0.001495 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) = -2352.39241168 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 0.015537141 -0.039760033 0.000815654 2 13 0.039630798 -0.015956785 -0.000151076 3 17 0.000667817 0.001535362 -0.003380007 4 35 -0.015810907 0.015960511 0.000138145 5 17 0.000679258 0.001514251 0.003417922 6 17 -0.037911820 0.037905853 0.000078810 7 35 -0.001190180 -0.000435140 0.002740878 8 17 -0.001602107 -0.000764019 -0.003660326 ------------------------------------------------------------------- Cartesian Forces: Max 0.039760033 RMS 0.017177273 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037667419 RMS 0.010238557 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 5.6091D-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 --- 1.24998 1.28687 2.73576 RFO step: Lambda=-2.29537569D-03 EMin= 5.92527018D-02 Quartic linear search produced a step of 0.96202. Iteration 1 RMS(Cart)= 0.03479164 RMS(Int)= 0.00089388 Iteration 2 RMS(Cart)= 0.00062564 RMS(Int)= 0.00062847 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00062847 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.04312 -0.01299 0.03810 -0.01322 0.02489 5.06801 R2 4.01743 0.03767 0.05768 0.01857 0.07623 4.09366 R3 4.27766 0.00296 -0.03296 0.04552 0.01256 4.29022 R4 3.93415 0.00403 0.00022 0.00868 0.00890 3.94305 R5 3.93299 0.00373 0.00263 0.00380 0.00643 3.93942 R6 5.03904 -0.01320 0.03771 -0.01362 0.02410 5.06314 R7 3.93268 0.00376 0.00241 0.00437 0.00677 3.93945 R8 4.01576 0.03763 0.05770 0.01844 0.07613 4.09188 A1 1.55786 0.00217 -0.05048 0.00931 -0.04174 1.51611 A2 1.91897 0.00000 -0.00820 0.00017 -0.00893 1.91004 A3 1.90564 0.00015 -0.00842 0.00023 -0.00907 1.89657 A4 1.95364 -0.00136 -0.00300 -0.00636 -0.01043 1.94322 A5 1.93716 -0.00116 -0.00263 -0.00673 -0.01042 1.92674 A6 2.11079 0.00067 0.04656 0.00480 0.05107 2.16185 A7 1.90893 0.00017 -0.00909 0.00120 -0.00878 1.90015 A8 2.11842 0.00056 0.04909 0.00328 0.05208 2.17050 A9 1.94257 -0.00122 -0.00301 -0.00628 -0.01038 1.93219 A10 1.90971 0.00004 -0.01009 0.00084 -0.01018 1.89952 A11 1.55919 0.00223 -0.05046 0.00944 -0.04161 1.51758 A12 1.94312 -0.00127 -0.00365 -0.00644 -0.01124 1.93188 A13 1.35505 0.01011 0.04583 -0.00008 0.04640 1.40145 A14 1.81108 -0.01451 0.05511 -0.01867 0.03695 1.84803 D1 0.00222 -0.00003 -0.00049 -0.00003 -0.00050 0.00172 D2 -1.97219 0.00058 0.02481 0.00314 0.02720 -1.94499 D3 1.95722 -0.00045 -0.02427 -0.00374 -0.02725 1.92997 D4 -0.00280 0.00007 0.00057 0.00007 0.00062 -0.00218 D5 1.93908 0.00080 -0.03128 0.00333 -0.02736 1.91172 D6 -1.92802 -0.00081 0.03126 -0.00307 0.02761 -1.90040 D7 -1.96392 0.00047 0.02517 0.00303 0.02743 -1.93649 D8 1.96016 -0.00048 -0.02514 -0.00318 -0.02749 1.93267 D9 -0.00222 0.00003 0.00049 0.00003 0.00050 -0.00172 D10 1.93283 0.00086 -0.03251 0.00427 -0.02765 1.90518 D11 0.00280 -0.00007 -0.00057 -0.00007 -0.00062 0.00219 D12 -1.92813 -0.00087 0.03266 -0.00402 0.02802 -1.90011 Item Value Threshold Converged? Maximum Force 0.037667 0.000015 NO RMS Force 0.010239 0.000010 NO Maximum Displacement 0.075853 0.000060 NO RMS Displacement 0.034826 0.000040 NO Predicted change in Energy=-2.417618D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.398978 2.154288 0.000894 2 13 0 0.043029 4.600843 -0.005382 3 17 0 0.682277 5.334059 -1.849162 4 35 0 0.273616 1.931486 -0.007180 5 17 0 0.686536 5.330705 1.838266 6 17 0 -2.101302 4.300006 -0.002829 7 35 0 -3.210907 1.436377 1.995783 8 17 0 -3.127706 1.518090 -1.847885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.456743 0.000000 3 Cl 4.798728 2.084651 0.000000 4 Br 2.681878 2.679298 3.890682 0.000000 5 Cl 4.794368 2.084668 3.687432 3.889841 0.000000 6 Cl 2.166272 2.165332 3.496644 3.354123 3.496286 7 Br 2.270288 4.960504 6.718066 4.049555 5.511865 8 Cl 2.086571 4.790798 5.392365 3.889484 6.532396 6 7 8 6 Cl 0.000000 7 Br 3.664157 0.000000 8 Cl 3.492391 3.845437 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 1.328272 0.529196 -0.259007 2 13 0 -2.035973 -0.262512 -0.323226 3 17 0 -3.399434 1.297719 -0.552180 4 35 0 -0.430944 0.286588 1.750662 5 17 0 -2.556955 -2.279889 -0.255363 6 17 0 -0.307402 0.038917 -1.592023 7 35 0 2.839234 -1.161669 -0.148650 8 17 0 1.846728 2.540954 -0.453456 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5348886 0.2629549 0.2346524 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 794.7523176839 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 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 -0.004921 -0.000567 -0.001265 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) = -2352.39586867 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 0.018683085 -0.027264924 0.000806432 2 13 0.026776769 -0.019514374 -0.000037977 3 17 0.000745506 0.001808682 -0.000928066 4 35 -0.013816600 0.013892327 0.000115531 5 17 0.000752406 0.001801458 0.000922193 6 17 -0.030269129 0.030232872 0.000094492 7 35 -0.001152950 -0.000244488 -0.000072163 8 17 -0.001719087 -0.000711553 -0.000900442 ------------------------------------------------------------------- Cartesian Forces: Max 0.030269129 RMS 0.013570914 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026955537 RMS 0.008154927 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 5.3908D-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 0.08890 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=-2.33002545D-03 EMin= 6.04713952D-02 Quartic linear search produced a step of 0.68111. Iteration 1 RMS(Cart)= 0.02070987 RMS(Int)= 0.00038069 Iteration 2 RMS(Cart)= 0.00025078 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 5.06801 -0.01314 0.01695 -0.02895 -0.01195 5.05606 R2 4.09366 0.02696 0.05192 0.01536 0.06722 4.16088 R3 4.29022 0.00043 0.00855 -0.02752 -0.01897 4.27125 R4 3.94305 0.00162 0.00606 0.00111 0.00717 3.95022 R5 3.93942 0.00169 0.00438 0.00346 0.00783 3.94725 R6 5.06314 -0.01327 0.01642 -0.02914 -0.01267 5.05047 R7 3.93945 0.00168 0.00461 0.00325 0.00787 3.94732 R8 4.09188 0.02695 0.05185 0.01539 0.06719 4.15907 A1 1.51611 0.00638 -0.02843 0.01424 -0.01447 1.50165 A2 1.91004 0.00022 -0.00608 0.00094 -0.00562 1.90442 A3 1.89657 0.00046 -0.00618 0.00220 -0.00444 1.89213 A4 1.94322 -0.00127 -0.00710 -0.00624 -0.01373 1.92949 A5 1.92674 -0.00099 -0.00710 -0.00443 -0.01190 1.91484 A6 2.16185 -0.00196 0.03478 -0.00119 0.03351 2.19536 A7 1.90015 0.00047 -0.00598 0.00194 -0.00451 1.89564 A8 2.17050 -0.00219 0.03547 -0.00169 0.03370 2.20421 A9 1.93219 -0.00105 -0.00707 -0.00504 -0.01247 1.91972 A10 1.89952 0.00041 -0.00694 0.00149 -0.00592 1.89360 A11 1.51758 0.00641 -0.02834 0.01429 -0.01433 1.50325 A12 1.93188 -0.00106 -0.00765 -0.00519 -0.01325 1.91863 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 0.00172 -0.00002 -0.00034 -0.00032 -0.00065 0.00107 D2 -1.94499 -0.00097 0.01853 0.00115 0.01938 -1.92561 D3 1.92997 0.00114 -0.01856 -0.00002 -0.01830 1.91166 D4 -0.00218 0.00006 0.00042 0.00045 0.00084 -0.00134 D5 1.91172 0.00271 -0.01864 0.00658 -0.01168 1.90004 D6 -1.90040 -0.00275 0.01881 -0.00692 0.01151 -1.88889 D7 -1.93649 -0.00111 0.01868 0.00058 0.01899 -1.91750 D8 1.93267 0.00114 -0.01872 -0.00014 -0.01856 1.91411 D9 -0.00172 0.00002 0.00034 0.00032 0.00065 -0.00107 D10 1.90518 0.00281 -0.01883 0.00671 -0.01175 1.89343 D11 0.00219 -0.00006 -0.00042 -0.00045 -0.00084 0.00134 D12 -1.90011 -0.00286 0.01908 -0.00710 0.01160 -1.88852 Item Value Threshold Converged? Maximum Force 0.026956 0.000015 NO RMS Force 0.008155 0.000010 NO Maximum Displacement 0.046491 0.000060 NO RMS Displacement 0.020634 0.000040 NO Predicted change in Energy=-1.780871D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.414287 2.129686 0.001834 2 13 0 0.065996 4.614502 -0.004692 3 17 0 0.684883 5.327103 -1.868089 4 35 0 0.255121 1.948610 -0.005199 5 17 0 0.689156 5.322650 1.859017 6 17 0 -2.113851 4.310936 -0.001309 7 35 0 -3.197678 1.439525 2.006505 8 17 0 -3.122773 1.512843 -1.865563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.510862 0.000000 3 Cl 4.829591 2.088796 0.000000 4 Br 2.675552 2.672592 3.881916 0.000000 5 Cl 4.824470 2.088831 3.727111 3.879154 0.000000 6 Cl 2.201845 2.200885 3.514311 3.345539 3.513009 7 Br 2.260250 4.977646 6.723097 4.028393 5.496171 8 Cl 2.090364 4.821968 5.389512 3.880852 6.551178 6 7 8 6 Cl 0.000000 7 Br 3.667560 0.000000 8 Cl 3.510369 3.873487 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 1.355505 0.540366 -0.247945 2 13 0 -2.060572 -0.267252 -0.313733 3 17 0 -3.402567 1.318619 -0.530828 4 35 0 -0.425729 0.272519 1.730450 5 17 0 -2.545530 -2.298186 -0.255943 6 17 0 -0.306903 0.048836 -1.605487 7 35 0 2.832170 -1.168064 -0.150711 8 17 0 1.839733 2.565649 -0.430627 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5324038 0.2638909 0.2336565 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 790.9106223053 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 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 -0.003161 -0.000431 -0.000201 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) = -2352.39872757 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 0.020865715 -0.016698016 -0.002463024 2 13 0.017236052 -0.020558974 -0.000018397 3 17 0.000850252 0.001743370 0.001032995 4 35 -0.012153977 0.012383922 0.000020138 5 17 0.000868180 0.001774098 -0.001020160 6 17 -0.023529354 0.023756848 -0.000002980 7 35 -0.002484604 -0.001583916 0.001651685 8 17 -0.001652265 -0.000817333 0.000799743 ------------------------------------------------------------------- Cartesian Forces: Max 0.023756848 RMS 0.010962702 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019031289 RMS 0.006789156 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 0.09299 0.10283 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 --- 0.45098 1.26369 2.75010 RFO step: Lambda=-2.93930756D-03 EMin= 5.81721484D-02 Quartic linear search produced a step of 1.52444. Iteration 1 RMS(Cart)= 0.03672598 RMS(Int)= 0.00071021 Iteration 2 RMS(Cart)= 0.00107908 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 5.05606 -0.01269 -0.01822 -0.06242 -0.08053 4.97553 R2 4.16088 0.01903 0.10248 0.00749 0.10985 4.27073 R3 4.27125 0.00281 -0.02892 0.03914 0.01022 4.28148 R4 3.95022 0.00009 0.01093 -0.00060 0.01033 3.96054 R5 3.94725 -0.00007 0.01194 -0.00201 0.00994 3.95719 R6 5.05047 -0.01297 -0.01932 -0.06295 -0.08217 4.96829 R7 3.94732 -0.00005 0.01199 -0.00173 0.01026 3.95758 R8 4.15907 0.01883 0.10242 0.00738 0.10968 4.26875 A1 1.50165 0.00786 -0.02205 0.01324 -0.00901 1.49264 A2 1.90442 0.00050 -0.00857 0.00264 -0.00639 1.89802 A3 1.89213 0.00054 -0.00677 0.00208 -0.00514 1.88699 A4 1.92949 -0.00057 -0.02093 -0.00241 -0.02359 1.90590 A5 1.91484 -0.00054 -0.01814 -0.00270 -0.02102 1.89383 A6 2.19536 -0.00364 0.05109 -0.00578 0.04516 2.24052 A7 1.89564 0.00064 -0.00687 0.00299 -0.00433 1.89131 A8 2.20421 -0.00400 0.05138 -0.00710 0.04413 2.24834 A9 1.91972 -0.00050 -0.01902 -0.00230 -0.02149 1.89823 A10 1.89360 0.00070 -0.00903 0.00297 -0.00650 1.88710 A11 1.50325 0.00797 -0.02185 0.01340 -0.00866 1.49459 A12 1.91863 -0.00043 -0.02020 -0.00221 -0.02264 1.89600 A13 1.43224 0.00115 0.04694 0.00432 0.05194 1.48418 A14 1.84604 -0.01698 -0.00303 -0.03096 -0.03427 1.81178 D1 0.00107 0.00003 -0.00099 -0.00002 -0.00102 0.00005 D2 -1.92561 -0.00210 0.02955 -0.00217 0.02726 -1.89835 D3 1.91166 0.00207 -0.02790 0.00158 -0.02626 1.88541 D4 -0.00134 -0.00002 0.00128 0.00006 0.00128 -0.00006 D5 1.90004 0.00342 -0.01780 0.00768 -0.00977 1.89026 D6 -1.88889 -0.00335 0.01755 -0.00672 0.01051 -1.87838 D7 -1.91750 -0.00219 0.02894 -0.00217 0.02672 -1.89078 D8 1.91411 0.00219 -0.02829 0.00227 -0.02590 1.88821 D9 -0.00107 -0.00003 0.00099 0.00002 0.00102 -0.00005 D10 1.89343 0.00355 -0.01791 0.00785 -0.00973 1.88370 D11 0.00134 0.00002 -0.00129 -0.00006 -0.00128 0.00006 D12 -1.88852 -0.00357 0.01768 -0.00793 0.00945 -1.87907 Item Value Threshold Converged? Maximum Force 0.019031 0.000015 NO RMS Force 0.006789 0.000010 NO Maximum Displacement 0.080647 0.000060 NO RMS Displacement 0.036681 0.000040 NO Predicted change in Energy=-2.816963D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.418197 2.100507 0.000155 2 13 0 0.094451 4.617160 -0.004868 3 17 0 0.686184 5.303701 -1.892612 4 35 0 0.212445 1.990701 -0.004240 5 17 0 0.688995 5.296410 1.884858 6 17 0 -2.147928 4.344264 -0.001120 7 35 0 -3.171152 1.441879 2.033005 8 17 0 -3.098231 1.511232 -1.892675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.556258 0.000000 3 Cl 4.845637 2.094054 0.000000 4 Br 2.632936 2.629108 3.842700 0.000000 5 Cl 4.839477 2.094261 3.777478 3.837121 0.000000 6 Cl 2.259976 2.258926 3.539838 3.333260 3.537178 7 Br 2.265659 4.989940 6.723331 3.987518 5.457114 8 Cl 2.095828 4.837749 5.357669 3.841438 6.552892 6 7 8 6 Cl 0.000000 7 Br 3.688969 0.000000 8 Cl 3.536540 3.926969 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 1.373367 0.565906 -0.222668 2 13 0 -2.079980 -0.280959 -0.287318 3 17 0 -3.404619 1.328714 -0.485678 4 35 0 -0.419006 0.250767 1.680077 5 17 0 -2.502680 -2.331716 -0.246729 6 17 0 -0.308727 0.064091 -1.646124 7 35 0 2.828258 -1.169264 -0.147240 8 17 0 1.796154 2.612033 -0.387321 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5310926 0.2672423 0.2332479 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 786.7901065178 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 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 -0.004478 -0.000711 -0.003171 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) = -2352.40295796 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 0.019870462 -0.003249171 -0.002781820 2 13 0.003714538 -0.019560526 0.000099838 3 17 0.001291156 0.001751727 0.003269246 4 35 -0.008068963 0.008292987 -0.000073029 5 17 0.001322371 0.001830048 -0.003290631 6 17 -0.013939320 0.014170332 -0.000051482 7 35 -0.002537569 -0.001999489 -0.000242482 8 17 -0.001652674 -0.001235909 0.003070359 ------------------------------------------------------------------- Cartesian Forces: Max 0.019870462 RMS 0.007621453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015066914 RMS 0.005366745 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 6.7802D-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 0.20986 0.21103 0.27668 Eigenvalues --- 0.36379 1.26900 2.74914 RFO step: Lambda=-2.75216921D-03 EMin= 5.02516009D-02 Quartic linear search produced a step of 0.77082. Iteration 1 RMS(Cart)= 0.03536015 RMS(Int)= 0.00067423 Iteration 2 RMS(Cart)= 0.00123712 RMS(Int)= 0.00012240 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00012240 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.97553 -0.01038 -0.06208 -0.04812 -0.11026 4.86527 R2 4.27073 0.00825 0.08467 0.00151 0.08625 4.35699 R3 4.28148 0.00121 0.00788 -0.01405 -0.00617 4.27530 R4 3.96054 -0.00189 0.00796 -0.00168 0.00628 3.96682 R5 3.95719 -0.00201 0.00766 -0.00092 0.00674 3.96393 R6 4.96829 -0.01063 -0.06334 -0.04833 -0.11174 4.85656 R7 3.95758 -0.00200 0.00791 -0.00107 0.00684 3.96442 R8 4.26875 0.00806 0.08454 0.00152 0.08614 4.35489 A1 1.49264 0.00921 -0.00695 0.02387 0.01691 1.50955 A2 1.89802 0.00089 -0.00493 0.00431 -0.00073 1.89730 A3 1.88699 0.00081 -0.00396 0.00447 0.00036 1.88736 A4 1.90590 0.00053 -0.01818 0.00138 -0.01698 1.88891 A5 1.89383 0.00049 -0.01620 0.00244 -0.01388 1.87994 A6 2.24052 -0.00607 0.03481 -0.01966 0.01490 2.25543 A7 1.89131 0.00091 -0.00334 0.00444 0.00097 1.89228 A8 2.24834 -0.00645 0.03402 -0.02051 0.01326 2.26160 A9 1.89823 0.00053 -0.01656 0.00205 -0.01464 1.88359 A10 1.88710 0.00111 -0.00501 0.00488 -0.00023 1.88687 A11 1.49459 0.00931 -0.00668 0.02396 0.01726 1.51185 A12 1.89600 0.00070 -0.01745 0.00247 -0.01516 1.88083 A13 1.48418 -0.00345 0.04004 -0.00928 0.03047 1.51466 A14 1.81178 -0.01507 -0.02641 -0.03855 -0.06465 1.74713 D1 0.00005 0.00005 -0.00079 -0.00009 -0.00092 -0.00087 D2 -1.89835 -0.00360 0.02101 -0.00960 0.01141 -1.88694 D3 1.88541 0.00352 -0.02024 0.01020 -0.01009 1.87532 D4 -0.00006 -0.00006 0.00099 0.00010 0.00104 0.00098 D5 1.89026 0.00404 -0.00753 0.01285 0.00525 1.89552 D6 -1.87838 -0.00394 0.00810 -0.01246 -0.00433 -1.88271 D7 -1.89078 -0.00366 0.02060 -0.00998 0.01066 -1.88012 D8 1.88821 0.00368 -0.01996 0.01047 -0.00949 1.87872 D9 -0.00005 -0.00005 0.00079 0.00009 0.00092 0.00087 D10 1.88370 0.00413 -0.00750 0.01261 0.00507 1.88877 D11 0.00006 0.00006 -0.00099 -0.00010 -0.00104 -0.00098 D12 -1.87907 -0.00419 0.00728 -0.01322 -0.00586 -1.88493 Item Value Threshold Converged? Maximum Force 0.015067 0.000015 NO RMS Force 0.005367 0.000010 NO Maximum Displacement 0.090033 0.000060 NO RMS Displacement 0.035663 0.000040 NO Predicted change in Energy=-2.156322D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.397479 2.093988 0.000004 2 13 0 0.099882 4.594779 -0.004411 3 17 0 0.683654 5.274029 -1.901209 4 35 0 0.176210 2.025934 -0.002816 5 17 0 0.686694 5.265776 1.894670 6 17 0 -2.195571 4.390749 0.000276 7 35 0 -3.138183 1.448505 2.037926 8 17 0 -3.068640 1.512094 -1.901934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.534231 0.000000 3 Cl 4.818781 2.097620 0.000000 4 Br 2.574590 2.569980 3.796250 0.000000 5 Cl 4.812705 2.097878 3.795889 3.789146 0.000000 6 Cl 2.305619 2.304508 3.561708 3.349284 3.558350 7 Br 2.262392 4.955325 6.690131 3.934876 5.405716 8 Cl 2.099148 4.810725 5.313367 3.794697 6.527393 6 7 8 6 Cl 0.000000 7 Br 3.700991 0.000000 8 Cl 3.559116 3.940987 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 1.362109 0.574898 -0.198815 2 13 0 -2.065347 -0.285110 -0.259797 3 17 0 -3.390734 1.330104 -0.445389 4 35 0 -0.411061 0.235686 1.636754 5 17 0 -2.463821 -2.344587 -0.230327 6 17 0 -0.307347 0.070243 -1.706834 7 35 0 2.810221 -1.162277 -0.138715 8 17 0 1.760224 2.630326 -0.350945 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5330585 0.2720097 0.2355834 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 785.9441277274 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 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 -0.002610 -0.000514 -0.002131 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) = -2352.40628242 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 0.015606487 0.005492390 -0.004341655 2 13 -0.004576918 -0.014641213 0.000143442 3 17 0.001541558 0.001536263 0.004284082 4 35 -0.003942771 0.004216639 -0.000178058 5 17 0.001581829 0.001650086 -0.004305878 6 17 -0.005713063 0.006066017 -0.000151766 7 35 -0.003035861 -0.002833907 0.000552619 8 17 -0.001461262 -0.001486276 0.003997215 ------------------------------------------------------------------- Cartesian Forces: Max 0.015606487 RMS 0.005459925 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010394729 RMS 0.004269582 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 6.5200D-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 0.18242 0.20933 0.21052 0.26064 Eigenvalues --- 0.32848 1.27011 2.74097 RFO step: Lambda=-1.90799020D-03 EMin= 4.26321756D-02 Quartic linear search produced a step of 0.77919. Iteration 1 RMS(Cart)= 0.03295906 RMS(Int)= 0.00076801 Iteration 2 RMS(Cart)= 0.00093412 RMS(Int)= 0.00037573 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00037573 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.86527 -0.00670 -0.08591 -0.01747 -0.10369 4.76158 R2 4.35699 0.00128 0.06721 -0.01040 0.05712 4.41411 R3 4.27530 0.00230 -0.00481 0.01894 0.01412 4.28943 R4 3.96682 -0.00274 0.00489 -0.00498 -0.00010 3.96672 R5 3.96393 -0.00295 0.00525 -0.00527 -0.00002 3.96391 R6 4.85656 -0.00697 -0.08706 -0.01751 -0.10487 4.75169 R7 3.96442 -0.00293 0.00533 -0.00527 0.00006 3.96447 R8 4.35489 0.00098 0.06712 -0.01045 0.05699 4.41188 A1 1.50955 0.00767 0.01318 0.02026 0.03343 1.54298 A2 1.89730 0.00124 -0.00057 0.00641 0.00585 1.90315 A3 1.88736 0.00092 0.00028 0.00499 0.00522 1.89258 A4 1.88891 0.00155 -0.01323 0.00879 -0.00475 1.88416 A5 1.87994 0.00126 -0.01082 0.00778 -0.00330 1.87664 A6 2.25543 -0.00700 0.01161 -0.02919 -0.01780 2.23762 A7 1.89228 0.00105 0.00075 0.00538 0.00608 1.89836 A8 2.26160 -0.00733 0.01033 -0.02981 -0.01971 2.24189 A9 1.88359 0.00136 -0.01141 0.00807 -0.00363 1.87996 A10 1.88687 0.00136 -0.00018 0.00655 0.00634 1.89321 A11 1.51185 0.00780 0.01345 0.02033 0.03378 1.54563 A12 1.88083 0.00159 -0.01181 0.00885 -0.00329 1.87754 A13 1.51466 -0.00508 0.02374 -0.01666 0.00570 1.52036 A14 1.74713 -0.01039 -0.05037 -0.02392 -0.07292 1.67421 D1 -0.00087 0.00010 -0.00072 0.00039 -0.00036 -0.00123 D2 -1.88694 -0.00417 0.00889 -0.01601 -0.00726 -1.89420 D3 1.87532 0.00395 -0.00786 0.01534 0.00759 1.88291 D4 0.00098 -0.00012 0.00081 -0.00044 0.00035 0.00133 D5 1.89552 0.00376 0.00409 0.01334 0.01725 1.91276 D6 -1.88271 -0.00356 -0.00337 -0.01239 -0.01564 -1.89835 D7 -1.88012 -0.00416 0.00831 -0.01586 -0.00769 -1.88781 D8 1.87872 0.00416 -0.00740 0.01580 0.00856 1.88728 D9 0.00087 -0.00010 0.00072 -0.00039 0.00036 0.00123 D10 1.88877 0.00379 0.00395 0.01299 0.01680 1.90557 D11 -0.00098 0.00012 -0.00081 0.00044 -0.00035 -0.00133 D12 -1.88493 -0.00386 -0.00457 -0.01327 -0.01769 -1.90262 Item Value Threshold Converged? Maximum Force 0.010395 0.000015 NO RMS Force 0.004270 0.000010 NO Maximum Displacement 0.092906 0.000060 NO RMS Displacement 0.033236 0.000040 NO Predicted change in Energy=-1.761323D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.364285 2.107148 -0.001180 2 13 0 0.087156 4.561375 -0.004718 3 17 0 0.686282 5.251558 -1.892749 4 35 0 0.154736 2.047800 -0.003317 5 17 0 0.689976 5.243617 1.885356 6 17 0 -2.244343 4.439913 0.000236 7 35 0 -3.118968 1.444076 2.034276 8 17 0 -3.043988 1.510368 -1.895400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.468834 0.000000 3 Cl 4.771929 2.097610 0.000000 4 Br 2.519721 2.514484 3.757201 0.000000 5 Cl 4.767071 2.097910 3.778116 3.750575 0.000000 6 Cl 2.335847 2.334666 3.582000 3.387890 3.579084 7 Br 2.269866 4.914702 6.663211 3.903001 5.382076 8 Cl 2.099098 4.763128 5.283126 3.755083 6.494132 6 7 8 6 Cl 0.000000 7 Br 3.725229 0.000000 8 Cl 3.579819 3.930951 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 1.328636 0.573485 -0.183857 2 13 0 -2.032551 -0.282152 -0.239655 3 17 0 -3.379424 1.316250 -0.415758 4 35 0 -0.407413 0.229324 1.609655 5 17 0 -2.445262 -2.338880 -0.211969 6 17 0 -0.307642 0.070172 -1.773024 7 35 0 2.803431 -1.151079 -0.127696 8 17 0 1.737638 2.627405 -0.326478 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5366846 0.2748523 0.2381418 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 786.7657106895 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 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 -0.000719 -0.000234 -0.001552 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 0.008077566 0.008766450 -0.002578508 2 13 -0.008278449 -0.007424794 0.000176980 3 17 0.001457738 0.001203646 0.003727717 4 35 -0.000533999 0.000636035 -0.000170586 5 17 0.001484975 0.001305738 -0.003777930 6 17 0.001091313 -0.000835367 -0.000148834 7 35 -0.002121841 -0.002227359 -0.000769842 8 17 -0.001177302 -0.001424349 0.003541002 ------------------------------------------------------------------- Cartesian Forces: Max 0.008766450 RMS 0.003745719 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006412611 RMS 0.002989985 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 5.8749D-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 0.09064 0.10428 0.10769 0.16437 Eigenvalues --- 0.16911 0.17088 0.17105 0.18115 0.18164 Eigenvalues --- 0.18227 0.18540 0.20717 0.20901 0.23521 Eigenvalues --- 0.29609 1.26769 2.72836 RFO step: Lambda=-1.15605559D-03 EMin= 4.51731683D-02 Quartic linear search produced a step of 0.53241. Iteration 1 RMS(Cart)= 0.02390783 RMS(Int)= 0.00048903 Iteration 2 RMS(Cart)= 0.00037842 RMS(Int)= 0.00029757 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00029757 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.76158 -0.00251 -0.05520 0.00708 -0.04830 4.71328 R2 4.41411 -0.00321 0.03041 -0.02193 0.00866 4.42278 R3 4.28943 0.00067 0.00752 -0.00679 0.00073 4.29015 R4 3.96672 -0.00241 -0.00005 -0.00365 -0.00370 3.96302 R5 3.96391 -0.00254 -0.00001 -0.00355 -0.00356 3.96034 R6 4.75169 -0.00260 -0.05583 0.00743 -0.04858 4.70311 R7 3.96447 -0.00255 0.00003 -0.00380 -0.00377 3.96070 R8 4.41188 -0.00343 0.03034 -0.02192 0.00861 4.42049 A1 1.54298 0.00423 0.01780 0.01223 0.02986 1.57285 A2 1.90315 0.00127 0.00312 0.00645 0.00930 1.91245 A3 1.89258 0.00098 0.00278 0.00575 0.00825 1.90083 A4 1.88416 0.00190 -0.00253 0.01046 0.00754 1.89170 A5 1.87664 0.00163 -0.00176 0.00973 0.00761 1.88425 A6 2.23762 -0.00622 -0.00948 -0.02946 -0.03902 2.19860 A7 1.89836 0.00105 0.00324 0.00557 0.00853 1.90689 A8 2.24189 -0.00641 -0.01049 -0.02961 -0.04018 2.20171 A9 1.87996 0.00169 -0.00193 0.00979 0.00747 1.88743 A10 1.89321 0.00135 0.00338 0.00678 0.00986 1.90307 A11 1.54563 0.00430 0.01798 0.01219 0.03002 1.57564 A12 1.87754 0.00190 -0.00175 0.01047 0.00831 1.88585 A13 1.52036 -0.00416 0.00304 -0.01792 -0.01555 1.50481 A14 1.67421 -0.00437 -0.03882 -0.00650 -0.04433 1.62989 D1 -0.00123 0.00010 -0.00019 0.00040 0.00021 -0.00102 D2 -1.89420 -0.00352 -0.00387 -0.01560 -0.01975 -1.91396 D3 1.88291 0.00334 0.00404 0.01531 0.01962 1.90253 D4 0.00133 -0.00011 0.00019 -0.00042 -0.00025 0.00108 D5 1.91276 0.00280 0.00918 0.01136 0.02069 1.93346 D6 -1.89835 -0.00264 -0.00833 -0.01120 -0.01970 -1.91805 D7 -1.88781 -0.00349 -0.00409 -0.01550 -0.01988 -1.90769 D8 1.88728 0.00349 0.00456 0.01542 0.02029 1.90756 D9 0.00123 -0.00010 0.00019 -0.00040 -0.00021 0.00102 D10 1.90557 0.00278 0.00895 0.01114 0.02026 1.92583 D11 -0.00133 0.00011 -0.00019 0.00042 0.00025 -0.00109 D12 -1.90262 -0.00287 -0.00942 -0.01154 -0.02115 -1.92376 Item Value Threshold Converged? Maximum Force 0.006413 0.000015 NO RMS Force 0.002990 0.000010 NO Maximum Displacement 0.050561 0.000060 NO RMS Displacement 0.023973 0.000040 NO Predicted change in Energy=-9.434755D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.339162 2.127242 -0.000644 2 13 0 0.067592 4.536341 -0.004665 3 17 0 0.695043 5.248841 -1.873009 4 35 0 0.153773 2.049055 -0.003569 5 17 0 0.700434 5.243177 1.864225 6 17 0 -2.270587 4.466669 0.000531 7 35 0 -3.119590 1.432701 2.014941 8 17 0 -3.040936 1.501827 -1.875307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.405325 0.000000 3 Cl 4.738832 2.095724 0.000000 4 Br 2.494163 2.488779 3.745185 0.000000 5 Cl 4.735603 2.095915 3.737242 3.740309 0.000000 6 Cl 2.340432 2.339222 3.594010 3.423799 3.592115 7 Br 2.270251 4.885644 6.650602 3.894763 5.397687 8 Cl 2.097138 4.729748 5.291281 3.742863 6.479170 6 7 8 6 Cl 0.000000 7 Br 3.739467 0.000000 8 Cl 3.592004 3.891657 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 1.299890 0.556566 -0.182439 2 13 0 -2.003803 -0.267535 -0.234508 3 17 0 -3.373359 1.309314 -0.407485 4 35 0 -0.406257 0.231178 1.607543 5 17 0 -2.468779 -2.310959 -0.201726 6 17 0 -0.307648 0.064695 -1.810784 7 35 0 2.800965 -1.145500 -0.120942 8 17 0 1.757791 2.598352 -0.321812 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5416795 0.2745216 0.2396604 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 788.2270515982 Hartrees. Warning! Br atom 4 may be hypervalent but has no d functions. Warning! Br atom 7 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 694 LenP2D= 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 0.000797 0.000017 0.001761 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) = -2352.41000841 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 0.003147731 0.007835616 -0.001895226 2 13 -0.007426186 -0.002504302 0.000127394 3 17 0.001026674 0.000778738 0.002360471 4 35 0.000396028 -0.000362148 -0.000135625 5 17 0.001038217 0.000847266 -0.002398329 6 17 0.004141427 -0.003902463 -0.000134125 7 35 -0.001547881 -0.001684949 -0.000172837 8 17 -0.000776010 -0.001007759 0.002248276 ------------------------------------------------------------------- Cartesian Forces: Max 0.007835616 RMS 0.002855954 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004564079 RMS 0.001963309 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=-9.43D-04 R= 1.40D+00 TightC=F SS= 1.41D+00 RLast= 1.26D-01 DXNew= 2.1516D+00 3.7757D-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 0.10778 0.15668 Eigenvalues --- 0.16646 0.17088 0.17098 0.18374 0.18417 Eigenvalues --- 0.18455 0.18919 0.19986 0.20466 0.20748 Eigenvalues --- 0.28922 1.26351 2.71797 RFO step: Lambda=-6.27191534D-04 EMin= 4.64889061D-02 Quartic linear search produced a step of 0.75506. Iteration 1 RMS(Cart)= 0.02409837 RMS(Int)= 0.00052344 Iteration 2 RMS(Cart)= 0.00041561 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 4.71328 -0.00039 -0.03647 0.00965 -0.02687 4.68641 R2 4.42278 -0.00435 0.00654 -0.03125 -0.02466 4.39812 R3 4.29015 0.00089 0.00055 0.00971 0.01026 4.30041 R4 3.96302 -0.00145 -0.00280 -0.00146 -0.00425 3.95876 R5 3.96034 -0.00153 -0.00269 -0.00146 -0.00415 3.95619 R6 4.70311 -0.00041 -0.03668 0.01008 -0.02665 4.67646 R7 3.96070 -0.00154 -0.00285 -0.00157 -0.00441 3.95629 R8 4.42049 -0.00456 0.00650 -0.03126 -0.02470 4.39579 A1 1.57285 0.00108 0.02255 -0.00267 0.01962 1.59246 A2 1.91245 0.00106 0.00702 0.00500 0.01157 1.92402 A3 1.90083 0.00081 0.00623 0.00413 0.00993 1.91076 A4 1.89170 0.00164 0.00569 0.00968 0.01495 1.90665 A5 1.88425 0.00138 0.00575 0.00830 0.01366 1.89791 A6 2.19860 -0.00421 -0.02947 -0.01886 -0.04834 2.15026 A7 1.90689 0.00085 0.00644 0.00403 0.01003 1.91692 A8 2.20171 -0.00427 -0.03034 -0.01848 -0.04882 2.15288 A9 1.88743 0.00144 0.00564 0.00861 0.01385 1.90128 A10 1.90307 0.00106 0.00744 0.00492 0.01190 1.91498 A11 1.57564 0.00114 0.02266 -0.00276 0.01964 1.59529 A12 1.88585 0.00157 0.00627 0.00905 0.01489 1.90074 A13 1.50481 -0.00196 -0.01174 -0.00657 -0.01831 1.48650 A14 1.62989 -0.00026 -0.03347 0.01200 -0.02094 1.60894 D1 -0.00102 0.00008 0.00016 0.00046 0.00064 -0.00038 D2 -1.91396 -0.00221 -0.01492 -0.00952 -0.02477 -1.93872 D3 1.90253 0.00204 0.01481 0.00881 0.02393 1.92645 D4 0.00108 -0.00009 -0.00019 -0.00048 -0.00068 0.00040 D5 1.93346 0.00163 0.01563 0.00512 0.02111 1.95456 D6 -1.91805 -0.00149 -0.01487 -0.00492 -0.02014 -1.93819 D7 -1.90769 -0.00215 -0.01501 -0.00913 -0.02446 -1.93215 D8 1.90756 0.00214 0.01532 0.00879 0.02445 1.93201 D9 0.00102 -0.00008 -0.00016 -0.00046 -0.00064 0.00038 D10 1.92583 0.00157 0.01530 0.00488 0.02053 1.94636 D11 -0.00109 0.00009 0.00019 0.00048 0.00068 -0.00040 D12 -1.92376 -0.00163 -0.01597 -0.00490 -0.02124 -1.94500 Item Value Threshold Converged? Maximum Force 0.004564 0.000015 NO RMS Force 0.001963 0.000010 NO Maximum Displacement 0.050853 0.000060 NO RMS Displacement 0.024228 0.000040 NO Predicted change in Energy=-6.303034D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.321329 2.147787 -0.000245 2 13 0 0.048384 4.519513 -0.004961 3 17 0 0.709687 5.259077 -1.848485 4 35 0 0.156571 2.047202 -0.004567 5 17 0 0.716568 5.256145 1.837315 6 17 0 -2.277332 4.474756 0.000008 7 35 0 -3.135545 1.412827 1.993644 8 17 0 -3.050438 1.488547 -1.850206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.352707 0.000000 3 Cl 4.720505 2.093528 0.000000 4 Br 2.479944 2.474677 3.744611 0.000000 5 Cl 4.718828 2.093580 3.685808 3.742117 0.000000 6 Cl 2.327385 2.326152 3.599217 3.437574 3.598569 7 Br 2.275678 4.876815 6.658934 3.902987 5.443740 8 Cl 2.094887 4.711092 5.324982 3.742109 6.479424 6 7 8 6 Cl 0.000000 7 Br 3.753201 0.000000 8 Cl 3.597003 3.845538 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 0.536613 -0.186898 2 13 0 -1.983038 -0.250439 -0.235796 3 17 0 -3.377220 1.301841 -0.407672 4 35 0 -0.407615 0.236564 1.609441 5 17 0 -2.513996 -2.275169 -0.195496 6 17 0 -0.309999 0.058529 -1.822132 7 35 0 2.810012 -1.142481 -0.116369 8 17 0 1.796075 2.561083 -0.325434 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5489950 0.2722082 0.2397258 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 789.9727568944 Hartrees. Warning! Br atom 4 may be hypervalent but has no d functions. Warning! Br atom 7 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 694 LenP2D= 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 0.001400 0.000090 0.002757 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) = -2352.41081759 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 -0.000633346 0.004084283 -0.000115137 2 13 -0.004138647 0.000783038 0.000057038 3 17 0.000444195 0.000332188 0.000697005 4 35 0.000708290 -0.000781651 -0.000049077 5 17 0.000441711 0.000359008 -0.000719686 6 17 0.003949078 -0.003817602 -0.000058835 7 35 -0.000415046 -0.000509601 -0.000525169 8 17 -0.000356235 -0.000449663 0.000713861 ------------------------------------------------------------------- Cartesian Forces: Max 0.004138647 RMS 0.001699390 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003336446 RMS 0.001072207 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 3.6101D-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 0.10268 0.10781 0.13422 Eigenvalues --- 0.16406 0.17088 0.17098 0.18561 0.18612 Eigenvalues --- 0.18639 0.18761 0.19230 0.20236 0.20605 Eigenvalues --- 0.29305 1.25911 2.71026 RFO step: Lambda=-2.70497634D-04 EMin= 4.80371670D-02 Quartic linear search produced a step of 0.42942. Iteration 1 RMS(Cart)= 0.01613964 RMS(Int)= 0.00015274 Iteration 2 RMS(Cart)= 0.00014802 RMS(Int)= 0.00008726 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008726 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.68641 0.00080 -0.01154 0.01989 0.00835 4.69476 R2 4.39812 -0.00321 -0.01059 -0.02369 -0.03427 4.36385 R3 4.30041 -0.00015 0.00440 -0.00417 0.00024 4.30065 R4 3.95876 -0.00036 -0.00183 0.00016 -0.00167 3.95709 R5 3.95619 -0.00036 -0.00178 0.00031 -0.00147 3.95472 R6 4.67646 0.00088 -0.01144 0.02032 0.00887 4.68533 R7 3.95629 -0.00037 -0.00189 0.00024 -0.00166 3.95463 R8 4.39579 -0.00334 -0.01061 -0.02368 -0.03428 4.36151 A1 1.59246 -0.00081 0.00842 -0.00694 0.00140 1.59386 A2 1.92402 0.00060 0.00497 0.00160 0.00641 1.93043 A3 1.91076 0.00052 0.00427 0.00152 0.00565 1.91641 A4 1.90665 0.00089 0.00642 0.00505 0.01135 1.91800 A5 1.89791 0.00076 0.00586 0.00428 0.01004 1.90795 A6 2.15026 -0.00166 -0.02076 -0.00563 -0.02638 2.12388 A7 1.91692 0.00049 0.00431 0.00116 0.00532 1.92225 A8 2.15288 -0.00158 -0.02097 -0.00483 -0.02579 2.12709 A9 1.90128 0.00077 0.00595 0.00437 0.01021 1.91149 A10 1.91498 0.00058 0.00511 0.00149 0.00646 1.92143 A11 1.59529 -0.00080 0.00844 -0.00705 0.00130 1.59659 A12 1.90074 0.00081 0.00639 0.00446 0.01073 1.91147 A13 1.48650 -0.00014 -0.00786 -0.00288 -0.01068 1.47582 A14 1.60894 0.00176 -0.00899 0.01686 0.00797 1.61692 D1 -0.00038 0.00003 0.00028 0.00022 0.00050 0.00012 D2 -1.93872 -0.00070 -0.01064 -0.00270 -0.01343 -1.95216 D3 1.92645 0.00062 0.01027 0.00236 0.01272 1.93917 D4 0.00040 -0.00003 -0.00029 -0.00022 -0.00053 -0.00013 D5 1.95456 0.00044 0.00906 -0.00036 0.00884 1.96340 D6 -1.93819 -0.00040 -0.00865 0.00008 -0.00869 -1.94688 D7 -1.93215 -0.00062 -0.01050 -0.00232 -0.01291 -1.94506 D8 1.93201 0.00062 0.01050 0.00205 0.01265 1.94466 D9 0.00038 -0.00003 -0.00028 -0.00022 -0.00050 -0.00012 D10 1.94636 0.00038 0.00882 -0.00050 0.00844 1.95480 D11 -0.00040 0.00003 0.00029 0.00023 0.00053 0.00013 D12 -1.94500 -0.00041 -0.00912 0.00058 -0.00867 -1.95367 Item Value Threshold Converged? Maximum Force 0.003336 0.000015 NO RMS Force 0.001072 0.000010 NO Maximum Displacement 0.030169 0.000060 NO RMS Displacement 0.016145 0.000040 NO Predicted change in Energy=-2.194370D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.319401 2.156005 0.000649 2 13 0 0.040854 4.518242 -0.004968 3 17 0 0.718928 5.272737 -1.835419 4 35 0 0.162330 2.041848 -0.004858 5 17 0 0.726624 5.271657 1.823005 6 17 0 -2.266530 4.464647 -0.000099 7 35 0 -3.151510 1.401118 1.979796 8 17 0 -3.064728 1.479601 -1.835602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.339312 0.000000 3 Cl 4.724046 2.092749 0.000000 4 Br 2.484362 2.479372 3.754916 0.000000 5 Cl 4.722980 2.092702 3.658433 3.753822 0.000000 6 Cl 2.309248 2.308011 3.596438 3.430647 3.596379 7 Br 2.275803 4.883332 6.672750 3.915472 5.481384 8 Cl 2.094004 4.714786 5.357606 3.752553 6.491491 6 7 8 6 Cl 0.000000 7 Br 3.753450 0.000000 8 Cl 3.593980 3.817192 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 1.270445 0.523889 -0.192815 2 13 0 -1.979891 -0.240305 -0.241078 3 17 0 -3.383774 1.301853 -0.415603 4 35 0 -0.409174 0.241435 1.615818 5 17 0 -2.549604 -2.253476 -0.196684 6 17 0 -0.311474 0.054612 -1.808346 7 35 0 2.817597 -1.143381 -0.116568 8 17 0 1.828854 2.537102 -0.334258 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5534548 0.2699899 0.2389390 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 790.8698105153 Hartrees. Warning! Br atom 4 may be hypervalent but has no d functions. Warning! Br atom 7 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 694 LenP2D= 4116. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.71D-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 0.001067 0.000103 0.002295 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 -0.000504496 0.000748117 0.000139346 2 13 -0.000840340 0.000566817 -0.000002009 3 17 0.000070056 0.000071181 -0.000072602 4 35 -0.000139775 0.000086091 -0.000008492 5 17 0.000064581 0.000078075 0.000071906 6 17 0.001511111 -0.001402676 -0.000018835 7 35 -0.000061894 -0.000063146 -0.000060650 8 17 -0.000099243 -0.000084458 -0.000048664 ------------------------------------------------------------------- Cartesian Forces: Max 0.001511111 RMS 0.000508303 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001151782 RMS 0.000399889 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 0.10067 0.10752 0.10861 Eigenvalues --- 0.16329 0.17088 0.17098 0.18589 0.18642 Eigenvalues --- 0.18654 0.18689 0.19246 0.20162 0.20565 Eigenvalues --- 0.29312 1.25723 2.70944 RFO step: Lambda=-3.16765796D-05 EMin= 4.36066317D-02 Quartic linear search produced a step of 0.24046. Iteration 1 RMS(Cart)= 0.00541500 RMS(Int)= 0.00001520 Iteration 2 RMS(Cart)= 0.00002239 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 4.69476 0.00017 0.00201 0.00069 0.00270 4.69746 R2 4.36385 -0.00091 -0.00824 -0.00489 -0.01313 4.35072 R3 4.30065 -0.00001 0.00006 0.00081 0.00087 4.30151 R4 3.95709 0.00011 -0.00040 0.00105 0.00065 3.95775 R5 3.95472 0.00011 -0.00035 0.00102 0.00066 3.95538 R6 4.68533 0.00022 0.00213 0.00078 0.00291 4.68824 R7 3.95463 0.00011 -0.00040 0.00105 0.00065 3.95528 R8 4.36151 -0.00102 -0.00824 -0.00491 -0.01315 4.34836 A1 1.59386 -0.00084 0.00034 -0.00604 -0.00571 1.58816 A2 1.93043 0.00023 0.00154 -0.00005 0.00148 1.93191 A3 1.91641 0.00021 0.00136 -0.00007 0.00128 1.91769 A4 1.91800 0.00026 0.00273 0.00017 0.00290 1.92089 A5 1.90795 0.00020 0.00241 -0.00012 0.00229 1.91024 A6 2.12388 -0.00021 -0.00634 0.00350 -0.00284 2.12104 A7 1.92225 0.00018 0.00128 -0.00019 0.00109 1.92333 A8 2.12709 -0.00011 -0.00620 0.00402 -0.00219 2.12490 A9 1.91149 0.00019 0.00246 -0.00008 0.00237 1.91386 A10 1.92143 0.00020 0.00155 -0.00026 0.00128 1.92271 A11 1.59659 -0.00083 0.00031 -0.00607 -0.00576 1.59083 A12 1.91147 0.00019 0.00258 -0.00019 0.00238 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 0.00012 0.00001 0.00012 0.00000 0.00012 0.00024 D2 -1.95216 0.00004 -0.00323 0.00233 -0.00091 -1.95306 D3 1.93917 -0.00008 0.00306 -0.00252 0.00054 1.93971 D4 -0.00013 -0.00001 -0.00013 0.00000 -0.00013 -0.00026 D5 1.96340 -0.00005 0.00212 -0.00245 -0.00033 1.96307 D6 -1.94688 0.00006 -0.00209 0.00242 0.00033 -1.94655 D7 -1.94506 0.00009 -0.00310 0.00257 -0.00054 -1.94559 D8 1.94466 -0.00010 0.00304 -0.00270 0.00035 1.94500 D9 -0.00012 -0.00001 -0.00012 0.00000 -0.00012 -0.00024 D10 1.95480 -0.00009 0.00203 -0.00259 -0.00056 1.95424 D11 0.00013 0.00001 0.00013 0.00000 0.00013 0.00026 D12 -1.95367 0.00009 -0.00208 0.00270 0.00061 -1.95305 Item Value Threshold Converged? Maximum Force 0.001152 0.000015 NO RMS Force 0.000400 0.000010 NO Maximum Displacement 0.015693 0.000060 NO RMS Displacement 0.005407 0.000040 NO Predicted change in Energy=-2.648409D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.322050 2.155194 0.000895 2 13 0 0.041915 4.521194 -0.005020 3 17 0 0.721174 5.277354 -1.834745 4 35 0 0.161205 2.043154 -0.004905 5 17 0 0.728870 5.276655 1.822058 6 17 0 -2.258226 4.456609 -0.000175 7 35 0 -3.156651 1.398226 1.978726 8 17 0 -3.069671 1.477469 -1.834331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.344596 0.000000 3 Cl 4.730610 2.093100 0.000000 4 Br 2.485788 2.480910 3.757915 0.000000 5 Cl 4.729510 2.093046 3.656812 3.757068 0.000000 6 Cl 2.302300 2.301052 3.593896 3.417372 3.593849 7 Br 2.276263 4.890705 6.680398 3.919042 5.492179 8 Cl 2.094350 4.721504 5.367460 3.755710 6.498608 6 7 8 6 Cl 0.000000 7 Br 3.751923 0.000000 8 Cl 3.591357 3.814871 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 1.272927 0.522483 -0.193691 2 13 0 -1.983460 -0.239035 -0.242281 3 17 0 -3.387409 1.303490 -0.417224 4 35 0 -0.409677 0.241570 1.614367 5 17 0 -2.557816 -2.251260 -0.198604 6 17 0 -0.312395 0.055346 -1.796540 7 35 0 2.821082 -1.144492 -0.117659 8 17 0 1.836313 2.534629 -0.335699 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5547851 0.2694527 0.2383810 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 790.9978541662 Hartrees. Warning! Br atom 4 may be hypervalent but has no d functions. Warning! Br atom 7 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 694 LenP2D= 4116. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.76D-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 -0.000037 -0.000002 0.000440 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 -0.000128749 -0.000239107 0.000127937 2 13 0.000143058 0.000169109 -0.000009603 3 17 -0.000006449 0.000020852 0.000001924 4 35 0.000019430 -0.000069330 0.000001265 5 17 -0.000012454 0.000023630 -0.000000685 6 17 0.000022017 0.000070677 -0.000004042 7 35 0.000005627 0.000029102 -0.000128788 8 17 -0.000042482 -0.000004933 0.000011993 ------------------------------------------------------------------- Cartesian Forces: Max 0.000239107 RMS 0.000084307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000161902 RMS 0.000075883 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 7.1792D-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 0.10150 0.10408 0.10776 Eigenvalues --- 0.16355 0.17088 0.17098 0.18496 0.18556 Eigenvalues --- 0.18616 0.18646 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=-4.50432218D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.04311 -0.04311 Iteration 1 RMS(Cart)= 0.00082823 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 4.69746 0.00009 0.00012 0.00186 0.00198 4.69944 R2 4.35072 0.00014 -0.00057 0.00078 0.00021 4.35093 R3 4.30151 -0.00012 0.00004 -0.00119 -0.00115 4.30036 R4 3.95775 0.00001 0.00003 -0.00009 -0.00006 3.95768 R5 3.95538 0.00000 0.00003 -0.00013 -0.00010 3.95528 R6 4.68824 0.00014 0.00013 0.00190 0.00202 4.69026 R7 3.95528 0.00000 0.00003 -0.00013 -0.00010 3.95519 R8 4.34836 0.00006 -0.00057 0.00075 0.00018 4.34854 A1 1.58816 -0.00015 -0.00025 -0.00050 -0.00075 1.58741 A2 1.93191 0.00009 0.00006 0.00020 0.00026 1.93218 A3 1.91769 0.00008 0.00006 0.00019 0.00024 1.91793 A4 1.92089 0.00004 0.00012 -0.00009 0.00003 1.92093 A5 1.91024 0.00001 0.00010 -0.00023 -0.00013 1.91011 A6 2.12104 -0.00008 -0.00012 0.00023 0.00011 2.12114 A7 1.92333 0.00006 0.00005 0.00011 0.00015 1.92349 A8 2.12490 -0.00002 -0.00009 0.00051 0.00042 2.12532 A9 1.91386 0.00001 0.00010 -0.00022 -0.00012 1.91374 A10 1.92271 0.00007 0.00006 0.00010 0.00015 1.92287 A11 1.59083 -0.00015 -0.00025 -0.00051 -0.00076 1.59007 A12 1.91386 0.00000 0.00010 -0.00028 -0.00018 1.91368 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 0.00024 0.00000 0.00001 -0.00001 0.00000 0.00024 D2 -1.95306 0.00001 -0.00004 0.00027 0.00023 -1.95284 D3 1.93971 -0.00003 0.00002 -0.00042 -0.00040 1.93932 D4 -0.00026 0.00000 -0.00001 0.00001 0.00000 -0.00026 D5 1.96307 0.00004 -0.00001 0.00000 -0.00001 1.96306 D6 -1.94655 -0.00003 0.00001 0.00004 0.00005 -1.94650 D7 -1.94559 0.00004 -0.00002 0.00043 0.00041 -1.94519 D8 1.94500 -0.00005 0.00001 -0.00049 -0.00047 1.94453 D9 -0.00024 0.00000 -0.00001 0.00001 0.00000 -0.00024 D10 1.95424 0.00001 -0.00002 -0.00013 -0.00015 1.95409 D11 0.00026 0.00000 0.00001 -0.00001 0.00000 0.00026 D12 -1.95305 -0.00001 0.00003 0.00014 0.00016 -1.95289 Item Value Threshold Converged? Maximum Force 0.000162 0.000015 NO RMS Force 0.000076 0.000010 NO Maximum Displacement 0.001800 0.000060 NO RMS Displacement 0.000828 0.000040 NO Predicted change in Energy=-5.965221D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.322631 2.154400 0.001040 2 13 0 0.042747 4.521844 -0.005020 3 17 0 0.721258 5.278079 -1.834929 4 35 0 0.161687 2.042716 -0.004831 5 17 0 0.728940 5.277490 1.822209 6 17 0 -2.257450 4.455891 -0.000107 7 35 0 -3.157363 1.398114 1.978375 8 17 0 -3.070623 1.477319 -1.834233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.346617 0.000000 3 Cl 4.732168 2.093044 0.000000 4 Br 2.486834 2.481979 3.758983 0.000000 5 Cl 4.731007 2.092995 3.657146 3.758139 0.000000 6 Cl 2.302414 2.301148 3.593782 3.416966 3.593659 7 Br 2.275654 4.892060 6.681251 3.919784 5.493386 8 Cl 2.094316 4.723159 5.368812 3.756889 6.499811 6 7 8 6 Cl 0.000000 7 Br 3.751564 0.000000 8 Cl 3.591262 3.814417 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 1.273975 0.522226 -0.193517 2 13 0 -1.984579 -0.238888 -0.242252 3 17 0 -3.387738 1.304196 -0.417951 4 35 0 -0.409777 0.241683 1.614969 5 17 0 -2.558939 -2.251070 -0.199112 6 17 0 -0.312410 0.055221 -1.795516 7 35 0 2.821276 -1.144730 -0.117910 8 17 0 1.837640 2.534198 -0.336366 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5547443 0.2693370 0.2382989 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 790.9179708709 Hartrees. Warning! Br atom 4 may be hypervalent but has no d functions. Warning! Br atom 7 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4115. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.77D-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 0.000019 0.000007 0.000095 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 0.000065691 -0.000141916 0.000007695 2 13 0.000076959 0.000005140 -0.000008744 3 17 0.000008678 0.000020571 0.000002592 4 35 -0.000072665 0.000030763 -0.000000144 5 17 0.000003781 0.000023138 -0.000001321 6 17 -0.000007649 0.000101674 -0.000004518 7 35 -0.000040413 -0.000025361 -0.000001870 8 17 -0.000034383 -0.000014009 0.000006311 ------------------------------------------------------------------- Cartesian Forces: Max 0.000141916 RMS 0.000046520 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000135210 RMS 0.000045270 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 0.06346 0.09899 0.10736 0.10999 Eigenvalues --- 0.15176 0.16442 0.17088 0.17102 0.18550 Eigenvalues --- 0.18612 0.18652 0.19036 0.20202 0.20467 Eigenvalues --- 0.23319 1.25689 2.70794 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 RFO step: Lambda=-1.63567561D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.20823 -0.19907 -0.00916 Iteration 1 RMS(Cart)= 0.00065285 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 4.69944 -0.00003 0.00044 -0.00047 -0.00004 4.69940 R2 4.35093 0.00014 -0.00008 0.00052 0.00044 4.35137 R3 4.30036 0.00002 -0.00023 0.00024 0.00000 4.30037 R4 3.95768 0.00001 -0.00001 0.00003 0.00002 3.95770 R5 3.95528 0.00001 -0.00002 0.00000 -0.00002 3.95526 R6 4.69026 0.00001 0.00045 -0.00044 0.00001 4.69027 R7 3.95519 0.00001 -0.00001 0.00000 -0.00001 3.95518 R8 4.34854 0.00005 -0.00008 0.00048 0.00039 4.34893 A1 1.58741 -0.00008 -0.00021 -0.00037 -0.00058 1.58683 A2 1.93218 0.00006 0.00007 0.00037 0.00044 1.93261 A3 1.91793 0.00005 0.00006 0.00030 0.00037 1.91830 A4 1.92093 0.00004 0.00003 0.00015 0.00018 1.92111 A5 1.91011 0.00001 -0.00001 -0.00002 -0.00002 1.91008 A6 2.12114 -0.00008 0.00000 -0.00041 -0.00041 2.12073 A7 1.92349 0.00004 0.00004 0.00025 0.00029 1.92378 A8 2.12532 -0.00004 0.00007 -0.00016 -0.00010 2.12522 A9 1.91374 0.00001 0.00000 0.00001 0.00001 1.91375 A10 1.92287 0.00004 0.00004 0.00026 0.00030 1.92317 A11 1.59007 -0.00008 -0.00021 -0.00037 -0.00058 1.58949 A12 1.91368 0.00001 -0.00002 -0.00004 -0.00006 1.91362 A13 1.47793 0.00010 0.00008 0.00055 0.00063 1.47856 A14 1.62778 0.00006 0.00033 0.00019 0.00052 1.62830 D1 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D2 -1.95284 -0.00001 0.00004 -0.00007 -0.00003 -1.95286 D3 1.93932 -0.00001 -0.00008 -0.00012 -0.00019 1.93912 D4 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D5 1.96306 0.00004 -0.00001 0.00027 0.00027 1.96333 D6 -1.94650 -0.00003 0.00001 -0.00018 -0.00017 -1.94667 D7 -1.94519 0.00001 0.00008 0.00009 0.00017 -1.94501 D8 1.94453 -0.00002 -0.00010 -0.00015 -0.00024 1.94429 D9 -0.00024 0.00000 0.00000 0.00000 0.00000 -0.00024 D10 1.95409 0.00002 -0.00004 0.00012 0.00009 1.95417 D11 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D12 -1.95289 -0.00002 0.00004 -0.00013 -0.00009 -1.95298 Item Value Threshold Converged? Maximum Force 0.000135 0.000015 NO RMS Force 0.000045 0.000010 NO Maximum Displacement 0.001517 0.000060 NO RMS Displacement 0.000653 0.000040 NO Predicted change in Energy=-2.035168D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.322798 2.153866 0.001131 2 13 0 0.043377 4.522140 -0.005061 3 17 0 0.721655 5.278653 -1.834930 4 35 0 0.161537 2.042969 -0.004804 5 17 0 0.729300 5.278189 1.822096 6 17 0 -2.257011 4.455574 -0.000087 7 35 0 -3.158165 1.397484 1.978164 8 17 0 -3.071329 1.476979 -1.834006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.347767 0.000000 3 Cl 4.733298 2.093034 0.000000 4 Br 2.486816 2.481986 3.759355 0.000000 5 Cl 4.732083 2.092989 3.657033 3.758533 0.000000 6 Cl 2.302648 2.301356 3.593961 3.416146 3.593758 7 Br 2.275656 4.893519 6.682527 3.920361 5.495144 8 Cl 2.094326 4.724346 5.370238 3.757359 6.500851 6 7 8 6 Cl 0.000000 7 Br 3.751995 0.000000 8 Cl 3.591435 3.813988 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 1.274454 0.522020 -0.193179 2 13 0 -1.985371 -0.238706 -0.241978 3 17 0 -3.388294 1.304542 -0.418014 4 35 0 -0.409897 0.241623 1.614745 5 17 0 -2.560150 -2.250773 -0.199352 6 17 0 -0.312593 0.055247 -1.794925 7 35 0 2.821932 -1.144794 -0.117987 8 17 0 1.838726 2.533801 -0.336501 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5548741 0.2692250 0.2382062 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 790.8556087099 Hartrees. Warning! Br atom 4 may be hypervalent but has no d functions. Warning! Br atom 7 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4115. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.78D-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 -0.000012 0.000001 0.000059 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) = -2352.41110714 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 0.000063781 -0.000084266 0.000000818 2 13 0.000011930 -0.000002687 -0.000007075 3 17 0.000012228 0.000011452 0.000002242 4 35 -0.000040036 -0.000003321 0.000001337 5 17 0.000008499 0.000013518 -0.000001498 6 17 -0.000012423 0.000099261 -0.000001788 7 35 -0.000024917 -0.000020741 0.000000953 8 17 -0.000019063 -0.000013215 0.000005011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000099261 RMS 0.000032373 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000104616 RMS 0.000025606 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 0.06216 0.07896 0.10806 0.11502 Eigenvalues --- 0.12291 0.16515 0.17088 0.17103 0.18558 Eigenvalues --- 0.18609 0.18696 0.19036 0.20188 0.20342 Eigenvalues --- 0.21602 1.25602 2.70069 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 RFO step: Lambda=-6.32522981D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.88584 -0.99679 0.08532 0.02563 Iteration 1 RMS(Cart)= 0.00060479 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 4.69940 -0.00003 -0.00032 0.00012 -0.00020 4.69920 R2 4.35137 0.00010 0.00070 0.00001 0.00071 4.35209 R3 4.30037 0.00002 0.00011 -0.00003 0.00008 4.30045 R4 3.95770 0.00001 0.00001 0.00002 0.00003 3.95773 R5 3.95526 0.00001 -0.00002 0.00003 0.00001 3.95527 R6 4.69027 0.00002 -0.00029 0.00017 -0.00012 4.69015 R7 3.95518 0.00001 -0.00002 0.00003 0.00002 3.95519 R8 4.34893 0.00002 0.00067 -0.00002 0.00064 4.34958 A1 1.58683 -0.00002 -0.00028 0.00008 -0.00020 1.58663 A2 1.93261 0.00003 0.00032 0.00011 0.00043 1.93304 A3 1.91830 0.00002 0.00026 0.00009 0.00035 1.91865 A4 1.92111 0.00002 0.00008 0.00018 0.00026 1.92137 A5 1.91008 0.00001 -0.00007 0.00011 0.00004 1.91013 A6 2.12073 -0.00005 -0.00031 -0.00042 -0.00072 2.12001 A7 1.92378 0.00001 0.00021 0.00006 0.00027 1.92405 A8 2.12522 -0.00003 -0.00008 -0.00033 -0.00041 2.12482 A9 1.91375 0.00001 -0.00004 0.00014 0.00010 1.91386 A10 1.92317 0.00001 0.00022 0.00006 0.00028 1.92345 A11 1.58949 -0.00002 -0.00028 0.00007 -0.00021 1.58929 A12 1.91362 0.00001 -0.00009 0.00011 0.00002 1.91364 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 0.00024 0.00000 0.00000 -0.00001 -0.00001 0.00024 D2 -1.95286 -0.00002 -0.00003 -0.00025 -0.00028 -1.95314 D3 1.93912 0.00001 -0.00014 0.00016 0.00001 1.93914 D4 -0.00026 0.00000 0.00000 0.00001 0.00001 -0.00025 D5 1.96333 0.00002 0.00025 0.00019 0.00043 1.96376 D6 -1.94667 -0.00002 -0.00016 -0.00013 -0.00030 -1.94696 D7 -1.94501 -0.00001 0.00012 -0.00019 -0.00007 -1.94508 D8 1.94429 0.00000 -0.00017 0.00017 0.00000 1.94428 D9 -0.00024 0.00000 0.00000 0.00001 0.00001 -0.00024 D10 1.95417 0.00001 0.00011 0.00011 0.00022 1.95439 D11 0.00026 0.00000 0.00000 -0.00001 -0.00001 0.00025 D12 -1.95298 -0.00001 -0.00011 -0.00012 -0.00023 -1.95321 Item Value Threshold Converged? Maximum Force 0.000105 0.000015 NO RMS Force 0.000026 0.000010 NO Maximum Displacement 0.001473 0.000060 NO RMS Displacement 0.000605 0.000040 NO Predicted change in Energy=-1.037666D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.322791 2.153569 0.001232 2 13 0 0.043767 4.522276 -0.005110 3 17 0 0.722164 5.279124 -1.834801 4 35 0 0.161461 2.043147 -0.004763 5 17 0 0.729771 5.278818 1.821821 6 17 0 -2.256959 4.455653 -0.000057 7 35 0 -3.158913 1.396705 1.977812 8 17 0 -3.071933 1.476562 -1.833630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.348345 0.000000 3 Cl 4.734118 2.093039 0.000000 4 Br 2.486712 2.481922 3.759652 0.000000 5 Cl 4.732850 2.092997 3.656630 3.758850 0.000000 6 Cl 2.303026 2.301696 3.594381 3.415987 3.594078 7 Br 2.275701 4.894726 6.683709 3.920890 5.497000 8 Cl 2.094342 4.725192 5.371653 3.757740 6.501725 6 7 8 6 Cl 0.000000 7 Br 3.752686 0.000000 8 Cl 3.591818 3.813271 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 1.274659 0.521695 -0.192932 2 13 0 -1.985897 -0.238434 -0.241769 3 17 0 -3.388814 1.304811 -0.417926 4 35 0 -0.410004 0.241556 1.614599 5 17 0 -2.561476 -2.250288 -0.199467 6 17 0 -0.312782 0.055210 -1.794915 7 35 0 2.822592 -1.144767 -0.117973 8 17 0 1.839865 2.533208 -0.336562 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5550080 0.2691048 0.2381270 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 790.7907814130 Hartrees. Warning! Br atom 4 may be hypervalent but has no d functions. Warning! Br atom 7 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4115. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.79D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000007 0.000000 0.000064 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 0.000026359 -0.000035603 0.000001428 2 13 -0.000043373 0.000023733 -0.000005230 3 17 0.000006136 -0.000002910 -0.000001376 4 35 -0.000023896 -0.000020676 0.000002941 5 17 0.000003962 -0.000001203 0.000001779 6 17 0.000032882 0.000046755 0.000000785 7 35 -0.000002369 -0.000005657 0.000001290 8 17 0.000000299 -0.000004439 -0.000001618 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046755 RMS 0.000019193 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000046013 RMS 0.000012078 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 0.06320 0.07518 0.10671 0.11148 Eigenvalues --- 0.11664 0.16562 0.17088 0.17105 0.18566 Eigenvalues --- 0.18607 0.18728 0.19093 0.20059 0.20260 Eigenvalues --- 0.21344 1.25506 2.69132 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: 1.16841 -0.25118 0.06435 0.01989 -0.00147 Iteration 1 RMS(Cart)= 0.00008365 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.69920 -0.00003 -0.00006 -0.00002 -0.00008 4.69912 R2 4.35209 0.00005 0.00006 0.00004 0.00010 4.35219 R3 4.30045 0.00000 0.00004 -0.00001 0.00003 4.30048 R4 3.95773 0.00000 0.00001 0.00001 0.00002 3.95775 R5 3.95527 0.00000 0.00001 0.00001 0.00001 3.95528 R6 4.69015 0.00002 -0.00005 0.00002 -0.00004 4.69012 R7 3.95519 0.00000 0.00001 0.00001 0.00001 3.95521 R8 4.34958 -0.00003 0.00005 0.00001 0.00006 4.34964 A1 1.58663 0.00000 0.00002 -0.00001 0.00001 1.58663 A2 1.93304 0.00000 0.00003 -0.00002 0.00002 1.93306 A3 1.91865 0.00000 0.00003 -0.00002 0.00000 1.91865 A4 1.92137 0.00001 0.00003 0.00004 0.00007 1.92144 A5 1.91013 0.00000 0.00002 0.00001 0.00003 1.91016 A6 2.12001 -0.00001 -0.00009 0.00000 -0.00009 2.11991 A7 1.92405 -0.00001 0.00002 -0.00003 -0.00001 1.92403 A8 2.12482 0.00000 -0.00007 0.00002 -0.00005 2.12477 A9 1.91386 0.00001 0.00002 0.00004 0.00006 1.91392 A10 1.92345 -0.00001 0.00002 -0.00004 -0.00002 1.92343 A11 1.58929 0.00000 0.00002 -0.00001 0.00000 1.58929 A12 1.91364 0.00001 0.00002 0.00002 0.00003 1.91368 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 0.00024 0.00000 0.00000 -0.00001 -0.00001 0.00022 D2 -1.95314 -0.00001 -0.00005 -0.00004 -0.00009 -1.95324 D3 1.93914 0.00000 0.00003 -0.00001 0.00002 1.93916 D4 -0.00025 0.00000 0.00000 0.00001 0.00001 -0.00024 D5 1.96376 0.00000 0.00005 -0.00001 0.00004 1.96381 D6 -1.94696 0.00000 -0.00004 0.00004 0.00000 -1.94696 D7 -1.94508 -0.00001 -0.00003 -0.00002 -0.00005 -1.94513 D8 1.94428 0.00001 0.00003 0.00002 0.00005 1.94433 D9 -0.00024 0.00000 0.00000 0.00001 0.00001 -0.00022 D10 1.95439 -0.00001 0.00003 -0.00005 -0.00001 1.95438 D11 0.00025 0.00000 0.00000 -0.00001 -0.00001 0.00024 D12 -1.95321 0.00000 -0.00003 0.00003 0.00000 -1.95321 Item Value Threshold Converged? Maximum Force 0.000046 0.000015 NO RMS Force 0.000012 0.000010 NO Maximum Displacement 0.000278 0.000060 NO RMS Displacement 0.000084 0.000040 NO Predicted change in Energy=-4.044138D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.322798 2.153589 0.001252 2 13 0 0.043749 4.522315 -0.005124 3 17 0 0.722259 5.279112 -1.834801 4 35 0 0.161412 2.043203 -0.004740 5 17 0 0.729857 5.278847 1.821782 6 17 0 -2.257012 4.455727 -0.000042 7 35 0 -3.158957 1.396557 1.977768 8 17 0 -3.071943 1.476505 -1.833591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.348350 0.000000 3 Cl 4.734169 2.093045 0.000000 4 Br 2.486669 2.481902 3.759624 0.000000 5 Cl 4.732892 2.093005 3.656590 3.758816 0.000000 6 Cl 2.303078 2.301729 3.594490 3.416002 3.594155 7 Br 2.275715 4.894849 6.683843 3.920886 5.497216 8 Cl 2.094352 4.725229 5.371759 3.757716 6.501787 6 7 8 6 Cl 0.000000 7 Br 3.752833 0.000000 8 Cl 3.591905 3.813191 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 1.274647 0.521654 -0.192951 2 13 0 -1.985932 -0.238400 -0.241799 3 17 0 -3.388871 1.304852 -0.417794 4 35 0 -0.409998 0.241492 1.614534 5 17 0 -2.561611 -2.250232 -0.199460 6 17 0 -0.312820 0.055226 -1.795001 7 35 0 2.822682 -1.144731 -0.117953 8 17 0 1.839937 2.533159 -0.336486 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5550297 0.2690935 0.2381196 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 790.7834568637 Hartrees. Warning! Br atom 4 may be hypervalent but has no d functions. Warning! Br atom 7 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4115. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.79D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000010 -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) = -2352.41110727 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 0.000019535 -0.000035600 0.000001058 2 13 -0.000043250 0.000027679 -0.000004249 3 17 0.000002747 -0.000003641 -0.000000305 4 35 -0.000020964 -0.000023076 0.000003018 5 17 0.000001023 -0.000001873 0.000000409 6 17 0.000039338 0.000038873 0.000000987 7 35 -0.000000264 -0.000001340 -0.000000330 8 17 0.000001835 -0.000001023 -0.000000589 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043250 RMS 0.000018684 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000037947 RMS 0.000011089 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= -7.04D-09 DEPred=-4.04D-09 R= 1.74D+00 Trust test= 1.74D+00 RLast= 2.55D-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 --- 0.05417 0.06203 0.06901 0.10169 0.11427 Eigenvalues --- 0.11928 0.13586 0.16871 0.17089 0.17131 Eigenvalues --- 0.18593 0.18608 0.18881 0.19462 0.20229 Eigenvalues --- 0.21325 1.13585 2.36218 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: 2.87688 -2.05992 0.23313 -0.01653 -0.03357 Iteration 1 RMS(Cart)= 0.00010880 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 4.69912 -0.00002 -0.00005 -0.00002 -0.00007 4.69906 R2 4.35219 0.00004 0.00008 0.00002 0.00010 4.35229 R3 4.30048 0.00000 -0.00001 0.00002 0.00001 4.30049 R4 3.95775 0.00000 0.00003 -0.00001 0.00001 3.95776 R5 3.95528 0.00000 0.00002 -0.00002 0.00000 3.95528 R6 4.69012 0.00002 0.00002 0.00003 0.00005 4.69017 R7 3.95521 0.00000 0.00002 -0.00001 0.00001 3.95521 R8 4.34964 -0.00004 0.00003 -0.00002 0.00001 4.34965 A1 1.58663 0.00000 0.00000 0.00000 0.00000 1.58663 A2 1.93306 0.00000 -0.00002 0.00001 -0.00001 1.93304 A3 1.91865 0.00000 -0.00003 0.00000 -0.00003 1.91862 A4 1.92144 0.00000 0.00010 0.00001 0.00010 1.92154 A5 1.91016 0.00000 0.00004 -0.00001 0.00003 1.91018 A6 2.11991 0.00000 -0.00006 0.00000 -0.00006 2.11985 A7 1.92403 0.00000 -0.00005 0.00000 -0.00006 1.92398 A8 2.12477 0.00000 -0.00001 0.00001 -0.00001 2.12476 A9 1.91392 0.00000 0.00009 0.00001 0.00010 1.91402 A10 1.92343 -0.00001 -0.00007 -0.00001 -0.00007 1.92336 A11 1.58929 0.00000 -0.00001 0.00000 -0.00001 1.58928 A12 1.91368 0.00000 0.00005 0.00000 0.00005 1.91372 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 0.00022 0.00000 -0.00002 -0.00001 -0.00004 0.00019 D2 -1.95324 -0.00001 -0.00012 -0.00002 -0.00014 -1.95338 D3 1.93916 0.00000 0.00001 -0.00003 -0.00001 1.93914 D4 -0.00024 0.00000 0.00002 0.00001 0.00004 -0.00020 D5 1.96381 0.00000 0.00002 0.00002 0.00004 1.96385 D6 -1.94696 0.00000 0.00005 0.00001 0.00006 -1.94690 D7 -1.94513 0.00000 -0.00006 0.00000 -0.00006 -1.94519 D8 1.94433 0.00000 0.00006 0.00001 0.00007 1.94440 D9 -0.00022 0.00000 0.00002 0.00001 0.00004 -0.00019 D10 1.95438 0.00000 -0.00007 -0.00002 -0.00009 1.95429 D11 0.00024 0.00000 -0.00002 -0.00001 -0.00004 0.00020 D12 -1.95321 0.00000 0.00004 0.00000 0.00004 -1.95318 Item Value Threshold Converged? Maximum Force 0.000038 0.000015 NO RMS Force 0.000011 0.000010 NO Maximum Displacement 0.000371 0.000060 NO RMS Displacement 0.000109 0.000040 NO Predicted change in Energy=-3.397150D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.322833 2.153623 0.001286 2 13 0 0.043698 4.522409 -0.005148 3 17 0 0.722359 5.279037 -1.834839 4 35 0 0.161343 2.043269 -0.004684 5 17 0 0.729955 5.278856 1.821741 6 17 0 -2.257066 4.455816 0.000000 7 35 0 -3.158985 1.396361 1.977723 8 17 0 -3.071903 1.476483 -1.833574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.348381 0.000000 3 Cl 4.734211 2.093045 0.000000 4 Br 2.486633 2.481930 3.759575 0.000000 5 Cl 4.732933 2.093008 3.656588 3.758746 0.000000 6 Cl 2.303132 2.301734 3.594621 3.416008 3.594222 7 Br 2.275720 4.895011 6.683984 3.920843 5.497450 8 Cl 2.094358 4.725228 5.371763 3.757655 6.501807 6 7 8 6 Cl 0.000000 7 Br 3.753014 0.000000 8 Cl 3.591989 3.813134 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 1.274637 0.521619 -0.193000 2 13 0 -1.985988 -0.238374 -0.241890 3 17 0 -3.388920 1.304920 -0.417568 4 35 0 -0.409973 0.241357 1.614453 5 17 0 -2.561725 -2.250192 -0.199471 6 17 0 -0.312876 0.055254 -1.795100 7 35 0 2.822798 -1.144654 -0.117936 8 17 0 1.839914 2.533147 -0.336361 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5550534 0.2690835 0.2381125 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 790.7770987602 Hartrees. Warning! Br atom 4 may be hypervalent but has no d functions. Warning! Br atom 7 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4115. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.79D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000022 -0.000004 -0.000002 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=0.51D-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 0.000019957 -0.000037475 -0.000000653 2 13 -0.000039403 0.000021354 -0.000002009 3 17 -0.000001003 -0.000001850 0.000000062 4 35 -0.000019736 -0.000021686 0.000002893 5 17 -0.000001847 0.000000128 -0.000000691 6 17 0.000041246 0.000033764 0.000001117 7 35 -0.000000375 0.000003324 -0.000000759 8 17 0.000001159 0.000002442 0.000000039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041246 RMS 0.000017741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000040664 RMS 0.000010506 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= -8.25D-09 DEPred=-3.40D-09 R= 2.43D+00 Trust test= 2.43D+00 RLast= 3.23D-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 --- 0.04722 0.05370 0.06367 0.08247 0.11250 Eigenvalues --- 0.11904 0.13487 0.17008 0.17090 0.17162 Eigenvalues --- 0.18607 0.18635 0.19087 0.20127 0.20243 Eigenvalues --- 0.22057 0.96227 2.10437 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: 1.96201 -1.41711 0.47169 -0.01911 0.00252 Iteration 1 RMS(Cart)= 0.00008856 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 4.69906 -0.00002 -0.00003 -0.00004 -0.00007 4.69898 R2 4.35229 0.00003 0.00006 0.00002 0.00008 4.35237 R3 4.30049 0.00000 0.00000 -0.00001 -0.00001 4.30048 R4 3.95776 0.00000 0.00000 0.00000 0.00001 3.95777 R5 3.95528 0.00000 -0.00001 0.00000 0.00000 3.95528 R6 4.69017 0.00002 0.00006 0.00002 0.00009 4.69025 R7 3.95521 0.00000 0.00000 0.00000 0.00000 3.95522 R8 4.34965 -0.00004 -0.00001 -0.00003 -0.00004 4.34961 A1 1.58663 0.00000 -0.00001 0.00000 0.00000 1.58663 A2 1.93304 0.00000 -0.00001 0.00001 0.00000 1.93304 A3 1.91862 0.00000 -0.00002 0.00001 -0.00002 1.91861 A4 1.92154 0.00000 0.00007 0.00000 0.00007 1.92161 A5 1.91018 0.00000 0.00001 -0.00002 0.00000 1.91018 A6 2.11985 0.00000 -0.00003 0.00000 -0.00003 2.11982 A7 1.92398 0.00000 -0.00004 0.00000 -0.00005 1.92393 A8 2.12476 0.00000 0.00001 0.00000 0.00002 2.12478 A9 1.91402 0.00000 0.00007 0.00001 0.00008 1.91410 A10 1.92336 0.00000 -0.00006 -0.00001 -0.00007 1.92329 A11 1.58928 0.00000 -0.00001 0.00000 -0.00001 1.58927 A12 1.91372 0.00000 0.00003 0.00000 0.00003 1.91375 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 0.00019 0.00000 -0.00003 -0.00002 -0.00005 0.00014 D2 -1.95338 0.00000 -0.00010 -0.00002 -0.00012 -1.95350 D3 1.93914 0.00000 -0.00002 -0.00004 -0.00006 1.93909 D4 -0.00020 0.00000 0.00003 0.00002 0.00005 -0.00015 D5 1.96385 0.00000 0.00002 0.00003 0.00006 1.96390 D6 -1.94690 0.00000 0.00006 0.00001 0.00007 -1.94683 D7 -1.94519 0.00000 -0.00004 0.00001 -0.00002 -1.94522 D8 1.94440 0.00000 0.00005 0.00001 0.00006 1.94446 D9 -0.00019 0.00000 0.00003 0.00002 0.00005 -0.00014 D10 1.95429 0.00000 -0.00007 -0.00002 -0.00009 1.95420 D11 0.00020 0.00000 -0.00003 -0.00002 -0.00005 0.00015 D12 -1.95318 0.00000 0.00003 -0.00001 0.00002 -1.95316 Item Value Threshold Converged? Maximum Force 0.000041 0.000015 NO RMS Force 0.000011 0.000010 NO Maximum Displacement 0.000291 0.000060 NO RMS Displacement 0.000089 0.000040 NO Predicted change in Energy=-3.215157D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.322845 2.153635 0.001319 2 13 0 0.043655 4.522487 -0.005171 3 17 0 0.722401 5.278955 -1.834894 4 35 0 0.161293 2.043302 -0.004613 5 17 0 0.730023 5.278878 1.821702 6 17 0 -2.257088 4.455873 0.000060 7 35 0 -3.159020 1.396207 1.977680 8 17 0 -3.071852 1.476518 -1.833580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.348406 0.000000 3 Cl 4.734219 2.093043 0.000000 4 Br 2.486594 2.481975 3.759551 0.000000 5 Cl 4.732962 2.093010 3.656604 3.758701 0.000000 6 Cl 2.303177 2.301713 3.594702 3.416005 3.594238 7 Br 2.275717 4.895146 6.684077 3.920803 5.497646 8 Cl 2.094362 4.725186 5.371674 3.757604 6.501790 6 7 8 6 Cl 0.000000 7 Br 3.753135 0.000000 8 Cl 3.592023 3.813103 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 1.274625 0.521595 -0.193016 2 13 0 -1.986034 -0.238357 -0.241967 3 17 0 -3.388933 1.304993 -0.417389 4 35 0 -0.409939 0.241217 1.614409 5 17 0 -2.561811 -2.250165 -0.199508 6 17 0 -0.312926 0.055260 -1.795151 7 35 0 2.822901 -1.144567 -0.117943 8 17 0 1.839826 2.533156 -0.336274 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5550704 0.2690770 0.2381083 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 790.7744760591 Hartrees. Warning! Br atom 4 may be hypervalent but has no d functions. Warning! Br atom 7 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4115. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.79D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000021 -0.000005 -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=0.38D-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 0.000020729 -0.000037748 -0.000003359 2 13 -0.000035361 0.000014302 0.000000275 3 17 -0.000003210 -0.000000296 0.000000323 4 35 -0.000017965 -0.000019135 0.000002612 5 17 -0.000003182 0.000001919 -0.000001672 6 17 0.000039843 0.000030933 0.000001137 7 35 -0.000001220 0.000005843 0.000000217 8 17 0.000000365 0.000004184 0.000000467 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039843 RMS 0.000016637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000040762 RMS 0.000010423 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= -6.93D-09 DEPred=-3.22D-09 R= 2.15D+00 Trust test= 2.15D+00 RLast= 3.00D-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 --- 0.02901 0.05129 0.06294 0.07767 0.11029 Eigenvalues --- 0.11957 0.14752 0.17052 0.17091 0.17225 Eigenvalues --- 0.18607 0.18672 0.19308 0.20222 0.20746 Eigenvalues --- 0.24632 0.75109 1.94027 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: 1.78451 0.00000 -1.42313 0.65238 -0.01376 Iteration 1 RMS(Cart)= 0.00013920 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 4.69898 -0.00002 -0.00006 -0.00007 -0.00013 4.69885 R2 4.35237 0.00003 0.00009 0.00004 0.00013 4.35250 R3 4.30048 0.00000 -0.00001 0.00001 0.00000 4.30048 R4 3.95777 0.00000 0.00000 0.00001 0.00001 3.95778 R5 3.95528 0.00000 -0.00001 0.00000 -0.00001 3.95527 R6 4.69025 0.00002 0.00013 0.00004 0.00017 4.69042 R7 3.95522 0.00000 0.00000 0.00001 0.00000 3.95522 R8 4.34961 -0.00004 -0.00006 -0.00005 -0.00010 4.34950 A1 1.58663 0.00000 -0.00001 0.00001 0.00000 1.58663 A2 1.93304 0.00000 -0.00002 0.00002 0.00000 1.93304 A3 1.91861 0.00000 -0.00003 0.00001 -0.00002 1.91859 A4 1.92161 -0.00001 0.00009 -0.00001 0.00008 1.92169 A5 1.91018 -0.00001 0.00000 -0.00003 -0.00003 1.91015 A6 2.11982 0.00001 -0.00002 0.00000 -0.00002 2.11980 A7 1.92393 0.00000 -0.00007 0.00000 -0.00007 1.92386 A8 2.12478 0.00000 0.00003 0.00000 0.00004 2.12481 A9 1.91410 -0.00001 0.00010 0.00001 0.00011 1.91421 A10 1.92329 0.00000 -0.00009 -0.00001 -0.00010 1.92319 A11 1.58927 0.00000 -0.00002 0.00001 -0.00002 1.58925 A12 1.91375 -0.00001 0.00004 -0.00001 0.00003 1.91378 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 0.00014 0.00000 -0.00006 -0.00003 -0.00009 0.00005 D2 -1.95350 0.00001 -0.00015 -0.00003 -0.00017 -1.95367 D3 1.93909 -0.00001 -0.00007 -0.00006 -0.00012 1.93896 D4 -0.00015 0.00000 0.00006 0.00003 0.00010 -0.00005 D5 1.96390 0.00000 0.00005 0.00006 0.00011 1.96401 D6 -1.94683 0.00000 0.00010 0.00002 0.00012 -1.94671 D7 -1.94522 0.00001 -0.00003 0.00002 -0.00001 -1.94523 D8 1.94446 0.00000 0.00007 0.00003 0.00010 1.94456 D9 -0.00014 0.00000 0.00006 0.00003 0.00009 -0.00005 D10 1.95420 0.00000 -0.00013 -0.00003 -0.00016 1.95403 D11 0.00015 0.00000 -0.00006 -0.00003 -0.00010 0.00005 D12 -1.95316 -0.00001 0.00004 -0.00003 0.00001 -1.95314 Item Value Threshold Converged? Maximum Force 0.000041 0.000015 NO RMS Force 0.000010 0.000010 NO Maximum Displacement 0.000412 0.000060 NO RMS Displacement 0.000139 0.000040 NO Predicted change in Energy=-5.880476D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.322843 2.153640 0.001371 2 13 0 0.043581 4.522600 -0.005205 3 17 0 0.722424 5.278811 -1.834995 4 35 0 0.161227 2.043327 -0.004484 5 17 0 0.730115 5.278919 1.821638 6 17 0 -2.257105 4.455948 0.000173 7 35 0 -3.159082 1.395989 1.977617 8 17 0 -3.071752 1.476620 -1.833611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.348428 0.000000 3 Cl 4.734193 2.093039 0.000000 4 Br 2.486525 2.482063 3.759531 0.000000 5 Cl 4.733000 2.093013 3.656640 3.758645 0.000000 6 Cl 2.303246 2.301658 3.594794 3.416006 3.594231 7 Br 2.275715 4.895337 6.684190 3.920743 5.497939 8 Cl 2.094368 4.725078 5.371446 3.757528 6.501731 6 7 8 6 Cl 0.000000 7 Br 3.753291 0.000000 8 Cl 3.592048 3.813080 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 1.274597 0.521568 -0.193016 2 13 0 -1.986094 -0.238340 -0.242086 3 17 0 -3.388922 1.305112 -0.417135 4 35 0 -0.409877 0.240988 1.614367 5 17 0 -2.561928 -2.250133 -0.199581 6 17 0 -0.313000 0.055250 -1.795210 7 35 0 2.823058 -1.144420 -0.117972 8 17 0 1.839624 2.533192 -0.336162 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5550912 0.2690693 0.2381038 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 790.7729690781 Hartrees. Warning! Br atom 4 may be hypervalent but has no d functions. Warning! Br atom 7 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4115. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.79D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000034 -0.000008 -0.000010 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=0.58D-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 0.000021113 -0.000037849 -0.000006785 2 13 -0.000028057 0.000002638 0.000003894 3 17 -0.000005782 0.000002004 0.000000716 4 35 -0.000015114 -0.000013588 0.000002075 5 17 -0.000004428 0.000004593 -0.000003197 6 17 0.000035626 0.000027239 0.000001086 7 35 -0.000002376 0.000009065 0.000000885 8 17 -0.000000982 0.000005897 0.000001325 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037849 RMS 0.000014970 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000038341 RMS 0.000010719 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= -8.84D-09 DEPred=-5.88D-09 R= 1.50D+00 Trust test= 1.50D+00 RLast= 5.05D-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 --- 0.02210 0.05174 0.06294 0.07700 0.10861 Eigenvalues --- 0.12012 0.15277 0.17051 0.17091 0.17215 Eigenvalues --- 0.18607 0.18701 0.19377 0.20222 0.20953 Eigenvalues --- 0.26189 0.65195 1.89582 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: 7.50123 -9.84100 -2.33871 8.37996 -2.70147 Iteration 1 RMS(Cart)= 0.00035733 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.69885 -0.00002 -0.00043 -0.00001 -0.00044 4.69841 R2 4.35250 0.00002 0.00024 0.00003 0.00027 4.35278 R3 4.30048 0.00000 0.00000 -0.00001 -0.00001 4.30047 R4 3.95778 0.00000 0.00003 -0.00002 0.00001 3.95779 R5 3.95527 0.00000 0.00000 -0.00002 -0.00002 3.95525 R6 4.69042 0.00002 0.00040 0.00003 0.00043 4.69085 R7 3.95522 0.00000 0.00002 -0.00002 0.00000 3.95522 R8 4.34950 -0.00004 -0.00042 -0.00001 -0.00044 4.34907 A1 1.58663 0.00000 0.00006 0.00000 0.00006 1.58668 A2 1.93304 0.00001 0.00012 0.00001 0.00013 1.93317 A3 1.91859 0.00001 0.00011 0.00001 0.00012 1.91871 A4 1.92169 -0.00001 -0.00010 -0.00002 -0.00012 1.92156 A5 1.91015 -0.00001 -0.00025 0.00002 -0.00023 1.90992 A6 2.11980 0.00001 0.00005 0.00000 0.00005 2.11984 A7 1.92386 0.00001 -0.00002 -0.00001 -0.00003 1.92383 A8 2.12481 0.00000 0.00008 -0.00002 0.00006 2.12487 A9 1.91421 -0.00001 0.00005 0.00000 0.00005 1.91426 A10 1.92319 0.00001 -0.00007 0.00001 -0.00006 1.92313 A11 1.58925 0.00001 0.00001 0.00000 0.00001 1.58926 A12 1.91378 -0.00001 -0.00007 0.00003 -0.00004 1.91374 A13 1.47900 0.00000 -0.00005 0.00000 -0.00005 1.47896 A14 1.62830 0.00000 -0.00002 0.00000 -0.00002 1.62829 D1 0.00005 0.00000 -0.00026 -0.00001 -0.00027 -0.00022 D2 -1.95367 0.00001 -0.00020 0.00001 -0.00019 -1.95386 D3 1.93896 -0.00001 -0.00049 0.00000 -0.00048 1.93848 D4 -0.00005 0.00000 0.00028 0.00001 0.00029 0.00024 D5 1.96401 0.00001 0.00042 0.00001 0.00043 1.96445 D6 -1.94671 -0.00001 0.00018 0.00000 0.00018 -1.94652 D7 -1.94523 0.00001 0.00020 0.00002 0.00022 -1.94500 D8 1.94456 0.00000 0.00018 0.00005 0.00023 1.94478 D9 -0.00005 0.00000 0.00026 0.00001 0.00027 0.00022 D10 1.95403 0.00001 -0.00029 -0.00002 -0.00031 1.95372 D11 0.00005 0.00000 -0.00028 -0.00001 -0.00029 -0.00024 D12 -1.95314 -0.00001 -0.00020 -0.00003 -0.00023 -1.95337 Item Value Threshold Converged? Maximum Force 0.000038 0.000015 NO RMS Force 0.000011 0.000010 NO Maximum Displacement 0.000944 0.000060 NO RMS Displacement 0.000357 0.000040 NO Predicted change in Energy=-9.881254D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.322609 2.153480 0.001438 2 13 0 0.043479 4.522650 -0.005229 3 17 0 0.722091 5.278540 -1.835228 4 35 0 0.161227 2.043154 -0.004133 5 17 0 0.730220 5.279166 1.821452 6 17 0 -2.256974 4.455935 0.000537 7 35 0 -3.159353 1.395810 1.977459 8 17 0 -3.071515 1.477119 -1.833793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.348340 0.000000 3 Cl 4.733871 2.093031 0.000000 4 Br 2.486291 2.482290 3.759680 0.000000 5 Cl 4.733089 2.093011 3.656689 3.758761 0.000000 6 Cl 2.303390 2.301427 3.594655 3.416025 3.593990 7 Br 2.275712 4.895541 6.684144 3.920716 5.498506 8 Cl 2.094372 4.724626 5.370498 3.757482 6.501504 6 7 8 6 Cl 0.000000 7 Br 3.753248 0.000000 8 Cl 3.591877 3.813130 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 1.274487 0.521556 -0.192724 2 13 0 -1.986113 -0.238332 -0.242179 3 17 0 -3.388647 1.305398 -0.417029 4 35 0 -0.409708 0.240562 1.614532 5 17 0 -2.562215 -2.250049 -0.199816 6 17 0 -0.313089 0.055016 -1.795081 7 35 0 2.823305 -1.144118 -0.118184 8 17 0 1.838966 2.533314 -0.336217 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5550960 0.2690655 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 790.7886167901 Hartrees. Warning! Br atom 4 may be hypervalent but has no d functions. Warning! Br atom 7 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4115. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.78D-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 -0.000049 -0.000016 -0.000020 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=0.31D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4115. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000001626 -0.000024289 -0.000009044 2 13 -0.000016879 -0.000006066 0.000008401 3 17 -0.000001939 0.000000678 -0.000000287 4 35 -0.000001580 0.000000601 0.000000606 5 17 0.000000662 0.000003585 -0.000003412 6 17 0.000019298 0.000019203 0.000000417 7 35 -0.000001228 0.000005974 0.000001329 8 17 0.000000039 0.000000313 0.000001990 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024289 RMS 0.000008859 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018770 RMS 0.000005622 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= -3.31D-08 DEPred=-9.88D-08 R= 3.35D-01 Trust test= 3.35D-01 RLast= 1.35D-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 --- 0.01449 0.05177 0.06308 0.07745 0.10805 Eigenvalues --- 0.12014 0.16257 0.17031 0.17091 0.17179 Eigenvalues --- 0.18175 0.18613 0.19274 0.20202 0.21048 Eigenvalues --- 0.21479 0.32294 1.81054 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: 1.70076 -2.15210 2.65324 -0.76076 -0.44113 Iteration 1 RMS(Cart)= 0.00018868 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.69841 0.00000 -0.00024 0.00000 -0.00024 4.69817 R2 4.35278 0.00002 0.00015 0.00003 0.00018 4.35295 R3 4.30047 0.00000 0.00000 0.00000 0.00000 4.30047 R4 3.95779 0.00000 0.00000 -0.00001 0.00000 3.95779 R5 3.95525 0.00000 -0.00001 0.00000 0.00000 3.95525 R6 4.69085 0.00000 0.00019 0.00003 0.00021 4.69106 R7 3.95522 0.00000 0.00000 -0.00001 -0.00001 3.95521 R8 4.34907 -0.00002 -0.00020 -0.00001 -0.00021 4.34886 A1 1.58668 0.00000 0.00003 -0.00001 0.00002 1.58670 A2 1.93317 0.00000 0.00008 0.00000 0.00008 1.93325 A3 1.91871 0.00000 0.00008 0.00000 0.00008 1.91879 A4 1.92156 -0.00001 -0.00007 -0.00003 -0.00010 1.92146 A5 1.90992 0.00000 -0.00011 0.00002 -0.00009 1.90983 A6 2.11984 0.00000 0.00000 0.00001 0.00001 2.11986 A7 1.92383 0.00000 0.00000 -0.00001 -0.00001 1.92382 A8 2.12487 0.00000 0.00000 -0.00001 -0.00001 2.12486 A9 1.91426 -0.00001 0.00001 -0.00001 0.00000 1.91426 A10 1.92313 0.00001 -0.00001 0.00001 0.00000 1.92314 A11 1.58926 0.00000 0.00001 -0.00001 0.00000 1.58925 A12 1.91374 0.00000 -0.00002 0.00003 0.00002 1.91376 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 -0.00022 0.00000 -0.00013 -0.00001 -0.00014 -0.00037 D2 -1.95386 0.00001 -0.00008 0.00003 -0.00005 -1.95391 D3 1.93848 0.00000 -0.00023 0.00001 -0.00022 1.93826 D4 0.00024 0.00000 0.00014 0.00001 0.00015 0.00040 D5 1.96445 0.00000 0.00023 0.00000 0.00023 1.96468 D6 -1.94652 0.00000 0.00007 0.00001 0.00008 -1.94645 D7 -1.94500 0.00001 0.00012 0.00003 0.00015 -1.94486 D8 1.94478 0.00000 0.00012 0.00004 0.00016 1.94494 D9 0.00022 0.00000 0.00013 0.00001 0.00014 0.00037 D10 1.95372 0.00000 -0.00014 -0.00003 -0.00017 1.95355 D11 -0.00024 0.00000 -0.00014 -0.00001 -0.00015 -0.00040 D12 -1.95337 -0.00001 -0.00014 -0.00002 -0.00016 -1.95353 Item Value Threshold Converged? Maximum Force 0.000019 0.000015 NO RMS Force 0.000006 0.000010 YES Maximum Displacement 0.000393 0.000060 NO RMS Displacement 0.000189 0.000040 NO Predicted change in Energy=-5.034381D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.322487 2.153370 0.001446 2 13 0 0.043437 4.522672 -0.005213 3 17 0 0.721894 5.278427 -1.835322 4 35 0 0.161223 2.043065 -0.003956 5 17 0 0.730340 5.279330 1.821344 6 17 0 -2.256904 4.455919 0.000739 7 35 0 -3.159530 1.395744 1.977358 8 17 0 -3.071407 1.477327 -1.833893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.348318 0.000000 3 Cl 4.733704 2.093028 0.000000 4 Br 2.486164 2.482403 3.759763 0.000000 5 Cl 4.733224 2.093008 3.656676 3.758859 0.000000 6 Cl 2.303484 2.301316 3.594562 3.416025 3.593916 7 Br 2.275713 4.895637 6.684102 3.920719 5.498879 8 Cl 2.094370 4.724451 5.370055 3.757476 6.501482 6 7 8 6 Cl 0.000000 7 Br 3.753190 0.000000 8 Cl 3.591838 3.813143 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 1.274454 0.521547 -0.192551 2 13 0 -1.986124 -0.238317 -0.242214 3 17 0 -3.388468 1.305585 -0.417043 4 35 0 -0.409622 0.240381 1.614615 5 17 0 -2.562487 -2.249957 -0.199885 6 17 0 -0.313118 0.054857 -1.795003 7 35 0 2.823411 -1.144012 -0.118300 8 17 0 1.838727 2.533345 -0.336249 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5550988 0.2690611 0.2381086 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 790.7941289361 Hartrees. Warning! Br atom 4 may be hypervalent but has no d functions. Warning! Br atom 7 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4115. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.78D-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 -0.000018 -0.000007 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=0.80D-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 -0.000009669 -0.000013777 -0.000007593 2 13 -0.000012918 -0.000008349 0.000008225 3 17 0.000000299 -0.000000815 -0.000001140 4 35 0.000006420 0.000006784 0.000000148 5 17 0.000002520 0.000001886 -0.000002289 6 17 0.000012339 0.000012903 -0.000000038 7 35 -0.000000027 0.000003663 0.000001387 8 17 0.000001037 -0.000002295 0.000001300 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013777 RMS 0.000006745 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011981 RMS 0.000004053 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= -6.77D-09 DEPred=-5.03D-09 R= 1.34D+00 Trust test= 1.34D+00 RLast= 7.15D-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 --- 0.01338 0.05219 0.06182 0.07576 0.10392 Eigenvalues --- 0.12032 0.12616 0.16685 0.17052 0.17093 Eigenvalues --- 0.17244 0.18610 0.19130 0.19581 0.20220 Eigenvalues --- 0.21718 0.31415 1.78121 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: 3.45355 -4.05003 5.70365 -9.51650 5.40932 Iteration 1 RMS(Cart)= 0.00009007 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.69817 0.00001 -0.00001 -0.00003 -0.00004 4.69813 R2 4.35295 0.00001 0.00007 -0.00001 0.00006 4.35302 R3 4.30047 0.00000 0.00002 -0.00002 0.00000 4.30047 R4 3.95779 0.00000 -0.00002 0.00001 -0.00001 3.95777 R5 3.95525 0.00000 0.00001 0.00001 0.00001 3.95526 R6 4.69106 -0.00001 0.00006 -0.00003 0.00003 4.69109 R7 3.95521 0.00000 -0.00001 0.00000 -0.00001 3.95520 R8 4.34886 -0.00001 -0.00003 -0.00002 -0.00005 4.34881 A1 1.58670 0.00000 -0.00002 0.00001 -0.00001 1.58669 A2 1.93325 0.00000 0.00001 -0.00001 0.00000 1.93325 A3 1.91879 0.00000 0.00002 -0.00001 0.00002 1.91880 A4 1.92146 0.00000 -0.00010 -0.00001 -0.00011 1.92135 A5 1.90983 0.00001 0.00005 0.00001 0.00006 1.90989 A6 2.11986 0.00000 0.00002 0.00001 0.00003 2.11989 A7 1.92382 0.00000 -0.00002 -0.00001 -0.00003 1.92380 A8 2.12486 0.00000 -0.00004 0.00000 -0.00005 2.12482 A9 1.91426 0.00000 -0.00004 -0.00001 -0.00005 1.91421 A10 1.92314 0.00000 0.00004 0.00000 0.00004 1.92317 A11 1.58925 0.00000 -0.00001 0.00001 0.00000 1.58925 A12 1.91376 0.00000 0.00008 0.00001 0.00010 1.91386 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 -0.00037 0.00000 -0.00003 0.00000 -0.00003 -0.00040 D2 -1.95391 0.00001 0.00009 0.00001 0.00010 -1.95382 D3 1.93826 0.00000 0.00002 0.00001 0.00004 1.93830 D4 0.00040 0.00000 0.00003 0.00000 0.00003 0.00043 D5 1.96468 0.00000 0.00001 -0.00001 0.00001 1.96469 D6 -1.94645 0.00000 0.00001 0.00000 0.00001 -1.94644 D7 -1.94486 0.00000 0.00008 0.00001 0.00009 -1.94477 D8 1.94494 0.00001 0.00012 0.00002 0.00014 1.94509 D9 0.00037 0.00000 0.00003 0.00000 0.00003 0.00040 D10 1.95355 0.00000 -0.00006 -0.00001 -0.00007 1.95348 D11 -0.00040 0.00000 -0.00003 0.00000 -0.00003 -0.00043 D12 -1.95353 0.00000 -0.00008 -0.00001 -0.00009 -1.95362 Item Value Threshold Converged? Maximum Force 0.000012 0.000015 YES RMS Force 0.000004 0.000010 YES Maximum Displacement 0.000286 0.000060 NO RMS Displacement 0.000090 0.000040 NO Predicted change in Energy=-2.577292D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.322484 2.153327 0.001381 2 13 0 0.043412 4.522674 -0.005142 3 17 0 0.721780 5.278418 -1.835296 4 35 0 0.161208 2.043054 -0.003936 5 17 0 0.730492 5.279377 1.821326 6 17 0 -2.256902 4.455910 0.000802 7 35 0 -3.159574 1.395834 1.977325 8 17 0 -3.071364 1.477260 -1.833957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.348329 0.000000 3 Cl 4.733616 2.093035 0.000000 4 Br 2.486145 2.482417 3.759747 0.000000 5 Cl 4.733397 2.093003 3.656633 3.758916 0.000000 6 Cl 2.303517 2.301290 3.594485 3.416014 3.594012 7 Br 2.275713 4.895551 6.683970 3.920700 5.498987 8 Cl 2.094363 4.724504 5.369986 3.757476 6.501638 6 7 8 6 Cl 0.000000 7 Br 3.753069 0.000000 8 Cl 3.591942 3.813172 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 0.521561 -0.192516 2 13 0 -1.986097 -0.238313 -0.242227 3 17 0 -3.388318 1.305698 -0.417171 4 35 0 -0.409600 0.240429 1.614614 5 17 0 -2.562716 -2.249872 -0.199759 6 17 0 -0.313079 0.054756 -1.794985 7 35 0 2.823332 -1.144108 -0.118328 8 17 0 1.838834 2.533332 -0.336224 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5550911 0.2690639 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 790.7926179357 Hartrees. Warning! Br atom 4 may be hypervalent but has no d functions. Warning! Br atom 7 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4115. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.78D-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 0.000012 0.000001 0.000020 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 -0.000009537 -0.000009291 -0.000002703 2 13 -0.000010218 -0.000007435 0.000002365 3 17 0.000000780 -0.000001290 -0.000000698 4 35 0.000007904 0.000006884 0.000000616 5 17 0.000000523 0.000000581 -0.000000589 6 17 0.000010610 0.000010835 -0.000000634 7 35 -0.000000767 0.000001192 0.000000999 8 17 0.000000705 -0.000001476 0.000000643 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010835 RMS 0.000005402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009724 RMS 0.000003075 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= -2.81D-09 DEPred=-2.58D-09 R= 1.09D+00 Trust test= 1.09D+00 RLast= 3.15D-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 --- 0.01467 0.03854 0.05285 0.06269 0.08555 Eigenvalues --- 0.10769 0.12028 0.12335 0.16765 0.17081 Eigenvalues --- 0.17101 0.17729 0.18611 0.19473 0.20220 Eigenvalues --- 0.20660 0.31826 1.58181 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: 1.60702 -0.72234 0.12026 0.07926 -0.08420 Iteration 1 RMS(Cart)= 0.00004723 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 4.69813 0.00001 -0.00001 0.00001 0.00001 4.69814 R2 4.35302 0.00001 0.00003 0.00001 0.00004 4.35305 R3 4.30047 0.00000 0.00000 0.00001 0.00001 4.30048 R4 3.95777 0.00000 -0.00001 0.00000 -0.00001 3.95776 R5 3.95526 0.00000 0.00001 0.00000 0.00001 3.95527 R6 4.69109 -0.00001 0.00001 0.00001 0.00001 4.69110 R7 3.95520 0.00000 0.00000 0.00000 0.00000 3.95520 R8 4.34881 -0.00001 -0.00002 0.00000 -0.00002 4.34879 A1 1.58669 0.00000 -0.00001 0.00000 -0.00001 1.58668 A2 1.93325 0.00000 -0.00001 0.00000 -0.00001 1.93324 A3 1.91880 0.00000 0.00000 0.00000 0.00000 1.91880 A4 1.92135 0.00000 -0.00005 0.00000 -0.00005 1.92130 A5 1.90989 0.00000 0.00005 0.00000 0.00005 1.90994 A6 2.11989 0.00000 0.00002 0.00000 0.00001 2.11990 A7 1.92380 0.00000 -0.00002 0.00000 -0.00002 1.92377 A8 2.12482 0.00000 -0.00002 0.00000 -0.00002 2.12480 A9 1.91421 0.00000 -0.00002 0.00000 -0.00002 1.91419 A10 1.92317 0.00000 0.00001 0.00000 0.00001 1.92319 A11 1.58925 0.00000 0.00000 0.00000 0.00000 1.58925 A12 1.91386 0.00000 0.00006 0.00000 0.00006 1.91391 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 -0.00040 0.00000 -0.00001 0.00000 -0.00001 -0.00041 D2 -1.95382 0.00000 0.00005 0.00000 0.00005 -1.95377 D3 1.93830 0.00000 0.00003 0.00000 0.00004 1.93833 D4 0.00043 0.00000 0.00001 0.00000 0.00001 0.00044 D5 1.96469 0.00000 -0.00001 0.00000 -0.00001 1.96468 D6 -1.94644 0.00000 0.00001 0.00000 0.00001 -1.94643 D7 -1.94477 0.00000 0.00004 0.00000 0.00004 -1.94473 D8 1.94509 0.00000 0.00008 0.00000 0.00008 1.94516 D9 0.00040 0.00000 0.00001 0.00000 0.00001 0.00041 D10 1.95348 0.00000 -0.00004 0.00000 -0.00004 1.95344 D11 -0.00043 0.00000 -0.00001 0.00000 -0.00001 -0.00044 D12 -1.95362 0.00000 -0.00004 0.00000 -0.00004 -1.95366 Item Value Threshold Converged? Maximum Force 0.000010 0.000015 YES RMS Force 0.000003 0.000010 YES Maximum Displacement 0.000161 0.000060 NO RMS Displacement 0.000047 0.000040 NO Predicted change in Energy=-5.499909D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.322496 2.153314 0.001344 2 13 0 0.043396 4.522684 -0.005103 3 17 0 0.721730 5.278411 -1.835281 4 35 0 0.161200 2.043057 -0.003932 5 17 0 0.730577 5.279393 1.821322 6 17 0 -2.256906 4.455916 0.000830 7 35 0 -3.159593 1.395874 1.977311 8 17 0 -3.071343 1.477206 -1.833987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.348343 0.000000 3 Cl 4.733575 2.093039 0.000000 4 Br 2.486148 2.482424 3.759727 0.000000 5 Cl 4.733491 2.093001 3.656614 3.758937 0.000000 6 Cl 2.303536 2.301279 3.594450 3.416014 3.594073 7 Br 2.275718 4.895512 6.683908 3.920694 5.499043 8 Cl 2.094358 4.724548 5.369969 3.757476 6.501731 6 7 8 6 Cl 0.000000 7 Br 3.753023 0.000000 8 Cl 3.592016 3.813188 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 -0.192514 2 13 0 -1.986085 -0.238312 -0.242243 3 17 0 -3.388242 1.305757 -0.417230 4 35 0 -0.409596 0.240460 1.614606 5 17 0 -2.562833 -2.249830 -0.199682 6 17 0 -0.313062 0.054707 -1.794988 7 35 0 2.823293 -1.144164 -0.118335 8 17 0 1.838906 2.533324 -0.336198 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5550866 0.2690648 0.2381088 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 790.7907588985 Hartrees. Warning! Br atom 4 may be hypervalent but has no d functions. Warning! Br atom 7 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4115. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.78D-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 0.000007 0.000001 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) = -2352.41110734 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 -0.000007782 -0.000007736 0.000001172 2 13 -0.000008202 -0.000008005 -0.000000931 3 17 0.000000763 -0.000001137 -0.000000336 4 35 0.000007092 0.000007212 0.000000939 5 17 -0.000000849 0.000000276 0.000000265 6 17 0.000009608 0.000009244 -0.000000946 7 35 -0.000000879 0.000000713 -0.000000300 8 17 0.000000249 -0.000000566 0.000000137 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009608 RMS 0.000004746 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008359 RMS 0.000002736 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= -4.78D-10 DEPred=-5.50D-10 R= 8.70D-01 Trust test= 8.70D-01 RLast= 1.65D-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 --- 0.01236 0.03799 0.05211 0.06290 0.08188 Eigenvalues --- 0.10519 0.11684 0.12325 0.16716 0.17081 Eigenvalues --- 0.17100 0.17750 0.18612 0.19467 0.20226 Eigenvalues --- 0.20741 0.31398 1.41557 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: 1.17658 -0.16184 -0.03096 0.01947 -0.00324 Iteration 1 RMS(Cart)= 0.00000923 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 4.69814 0.00001 0.00000 0.00000 0.00001 4.69814 R2 4.35305 0.00001 0.00001 0.00000 0.00001 4.35306 R3 4.30048 0.00000 0.00000 0.00000 0.00000 4.30048 R4 3.95776 0.00000 0.00000 0.00000 0.00000 3.95776 R5 3.95527 0.00000 0.00000 0.00000 0.00000 3.95527 R6 4.69110 -0.00001 0.00000 -0.00001 -0.00001 4.69109 R7 3.95520 0.00000 0.00000 0.00000 0.00000 3.95520 R8 4.34879 -0.00001 0.00000 -0.00001 -0.00001 4.34878 A1 1.58668 0.00000 0.00000 0.00000 0.00000 1.58668 A2 1.93324 0.00000 0.00000 0.00000 0.00000 1.93324 A3 1.91880 0.00000 0.00000 0.00000 0.00000 1.91880 A4 1.92130 0.00000 -0.00001 0.00000 -0.00001 1.92129 A5 1.90994 0.00000 0.00001 0.00000 0.00001 1.90995 A6 2.11990 0.00000 0.00000 0.00000 0.00000 2.11990 A7 1.92377 0.00000 0.00000 0.00000 -0.00001 1.92377 A8 2.12480 0.00000 0.00000 0.00000 0.00000 2.12480 A9 1.91419 0.00000 0.00000 0.00000 -0.00001 1.91418 A10 1.92319 0.00000 0.00000 0.00000 0.00000 1.92319 A11 1.58925 0.00000 0.00000 0.00000 0.00000 1.58925 A12 1.91391 0.00000 0.00001 0.00000 0.00001 1.91392 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 -0.00041 0.00000 0.00000 0.00000 0.00000 -0.00041 D2 -1.95377 0.00000 0.00001 0.00000 0.00001 -1.95376 D3 1.93833 0.00000 0.00001 0.00000 0.00001 1.93834 D4 0.00044 0.00000 0.00000 0.00000 0.00000 0.00045 D5 1.96468 0.00000 0.00000 0.00000 0.00000 1.96467 D6 -1.94643 0.00000 0.00000 0.00000 0.00000 -1.94643 D7 -1.94473 0.00000 0.00001 0.00000 0.00001 -1.94472 D8 1.94516 0.00000 0.00001 0.00000 0.00001 1.94518 D9 0.00041 0.00000 0.00000 0.00000 0.00000 0.00041 D10 1.95344 0.00000 -0.00001 0.00000 -0.00001 1.95343 D11 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00045 D12 -1.95366 0.00000 -0.00001 0.00000 -0.00001 -1.95366 Item Value Threshold Converged? Maximum Force 0.000008 0.000015 YES RMS Force 0.000003 0.000010 YES Maximum Displacement 0.000026 0.000060 YES RMS Displacement 0.000009 0.000040 YES Predicted change in Energy=-1.113897D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 2.4861 -DE/DX = 0.0 ! ! R2 R(1,6) 2.3035 -DE/DX = 0.0 ! ! R3 R(1,7) 2.2757 -DE/DX = 0.0 ! ! R4 R(1,8) 2.0944 -DE/DX = 0.0 ! ! R5 R(2,3) 2.093 -DE/DX = 0.0 ! ! R6 R(2,4) 2.4824 -DE/DX = 0.0 ! ! R7 R(2,5) 2.093 -DE/DX = 0.0 ! ! R8 R(2,6) 2.3013 -DE/DX = 0.0 ! ! A1 A(4,1,6) 90.9102 -DE/DX = 0.0 ! ! A2 A(4,1,7) 110.7664 -DE/DX = 0.0 ! ! A3 A(4,1,8) 109.9394 -DE/DX = 0.0 ! ! A4 A(6,1,7) 110.0822 -DE/DX = 0.0 ! ! A5 A(6,1,8) 109.4314 -DE/DX = 0.0 ! ! A6 A(7,1,8) 121.4615 -DE/DX = 0.0 ! ! A7 A(3,2,4) 110.2241 -DE/DX = 0.0 ! ! A8 A(3,2,5) 121.7419 -DE/DX = 0.0 ! ! A9 A(3,2,6) 109.6749 -DE/DX = 0.0 ! ! A10 A(4,2,5) 110.1905 -DE/DX = 0.0 ! ! A11 A(4,2,6) 91.0574 -DE/DX = 0.0 ! ! A12 A(5,2,6) 109.6592 -DE/DX = 0.0 ! ! A13 A(1,4,2) 84.7382 -DE/DX = 0.0 ! ! A14 A(1,6,2) 93.2942 -DE/DX = 0.0 ! ! D1 D(6,1,4,2) -0.0236 -DE/DX = 0.0 ! ! D2 D(7,1,4,2) -111.9426 -DE/DX = 0.0 ! ! D3 D(8,1,4,2) 111.0582 -DE/DX = 0.0 ! ! D4 D(4,1,6,2) 0.0254 -DE/DX = 0.0 ! ! D5 D(7,1,6,2) 112.5677 -DE/DX = 0.0 ! ! D6 D(8,1,6,2) -111.5222 -DE/DX = 0.0 ! ! D7 D(3,2,4,1) -111.4249 -DE/DX = 0.0 ! ! D8 D(5,2,4,1) 111.4496 -DE/DX = 0.0 ! ! D9 D(6,2,4,1) 0.0236 -DE/DX = 0.0 ! ! D10 D(3,2,6,1) 111.924 -DE/DX = 0.0 ! ! D11 D(4,2,6,1) -0.0254 -DE/DX = 0.0 ! ! D12 D(5,2,6,1) -111.9362 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.322496 2.153314 0.001344 2 13 0 0.043396 4.522684 -0.005103 3 17 0 0.721730 5.278411 -1.835281 4 35 0 0.161200 2.043057 -0.003932 5 17 0 0.730577 5.279393 1.821322 6 17 0 -2.256906 4.455916 0.000830 7 35 0 -3.159593 1.395874 1.977311 8 17 0 -3.071343 1.477206 -1.833987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.348343 0.000000 3 Cl 4.733575 2.093039 0.000000 4 Br 2.486148 2.482424 3.759727 0.000000 5 Cl 4.733491 2.093001 3.656614 3.758937 0.000000 6 Cl 2.303536 2.301279 3.594450 3.416014 3.594073 7 Br 2.275718 4.895512 6.683908 3.920694 5.499043 8 Cl 2.094358 4.724548 5.369969 3.757476 6.501731 6 7 8 6 Cl 0.000000 7 Br 3.753023 0.000000 8 Cl 3.592016 3.813188 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 -0.192514 2 13 0 -1.986085 -0.238312 -0.242243 3 17 0 -3.388242 1.305757 -0.417230 4 35 0 -0.409596 0.240460 1.614606 5 17 0 -2.562833 -2.249830 -0.199682 6 17 0 -0.313062 0.054707 -1.794988 7 35 0 2.823293 -1.144164 -0.118335 8 17 0 1.838906 2.533324 -0.336198 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5550866 0.2690648 0.2381088 ********************************************************************** 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 -0.004086 0.216844 -0.004021 0.191345 2 Al -0.041115 11.287452 0.418355 0.220241 0.417699 0.196567 3 Cl -0.004086 0.418355 16.823058 -0.017777 -0.017293 -0.018342 4 Br 0.216844 0.220241 -0.017777 6.802617 -0.017890 -0.048817 5 Cl -0.004021 0.417699 -0.017293 -0.017890 16.822974 -0.018447 6 Cl 0.191345 0.196567 -0.018342 -0.048817 -0.018447 16.897086 7 Br 0.443717 -0.002387 -0.000002 -0.017945 0.000020 -0.018328 8 Cl 0.413454 -0.004828 0.000043 -0.017843 -0.000002 -0.018482 7 8 1 Al 0.443717 0.413454 2 Al -0.002387 -0.004828 3 Cl -0.000002 0.000043 4 Br -0.017945 -0.017843 5 Cl 0.000020 -0.000002 6 Cl -0.018328 -0.018482 7 Br 6.761921 -0.017226 8 Cl -0.017226 16.829575 Mulliken charges: 1 1 Al 0.475452 2 Al 0.508016 3 Cl -0.183955 4 Br -0.119430 5 Cl -0.183039 6 Cl -0.162581 7 Br -0.149770 8 Cl -0.184692 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 -0.183955 4 Br -0.119430 5 Cl -0.183039 6 Cl -0.162581 7 Br -0.149770 8 Cl -0.184692 Electronic spatial extent (au): = 3152.7391 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= 90.4235 YYY= -34.6504 ZZZ= 48.6247 XYY= 30.2360 XXY= -11.2706 XXZ= 21.1789 XZZ= 26.4018 YZZ= -10.2305 YYZ= 19.2123 XYZ= 0.1746 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3051.9146 YYYY= -1300.6257 ZZZZ= -635.6634 XXXY= -117.5195 XXXZ= -41.7751 YYYX= -138.7428 YYYZ= 17.4879 ZZZX= -32.4744 ZZZY= 18.6855 XXYY= -734.0511 XXZZ= -583.5407 YYZZ= -327.3800 XXYZ= 8.2087 YYXZ= -10.7997 ZZXY= -33.8412 N-N= 7.907907588985D+02 E-N=-7.165636299179D+03 KE= 2.329886739070D+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,-2.3224956512,2.1533 139629,0.0013442201\Al,0.0433960654,4.5226837446,-0.0051026002\Cl,0.72 17301304,5.2784108016,-1.8352811677\Br,0.1612004845,2.0430570956,-0.00 39322008\Cl,0.7305769444,5.2793928218,1.821321757\Cl,-2.2569060816,4.4 559162115,0.000829746\Br,-3.1595927306,1.3958738951,1.9773112714\Cl,-3 .0713429013,1.4772056868,-1.8339873058\\Version=ES64L-G09RevD.01\State =1-A\HF=-2352.4111073\RMSD=8.561e-09\RMSF=4.746e-06\Dipole=0.0174074,0 .0371298,-0.0358024\Quadrupole=1.0960235,1.1356094,-2.2316329,-4.72187 54,0.1333946,0.1185882\PG=C01 [X(Al2Br2Cl4)]\\@ IF YOU WANT TO LEARN FROM THE THEORETICAL PHYSICISTS ABOUT THE METHODS WHICH THEY USE, I ADVISE YOU TO FOLLOW THIS PRINCIPLE VERY STRICTLY: DON'T LISTEN TO THEIR WORDS; PAY ATTENTION, INSTEAD, TO THEIR ACTIONS. -- A.EINSTEIN, 1934 Job cpu time: 0 days 0 hours 22 minutes 20.3 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Sun Feb 8 15:39:58 2015.