Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/88870/Gau-28916.inp" -scrdir="/home/scan-user-1/run/88870/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 28917. 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 2-Mar-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6623333.cx1b/rwf ---------------------------------------------------------------------- # freq b3lyp/gen geom=connectivity gfinput opt=maxcycle=50 pseudo=read ---------------------------------------------------------------------- 1/6=50,14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/6=50,14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,71=1,74=-5,82=7/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/6=50,14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------- Isomer1frequency ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al -1.36394 2.93392 -0.14788 Al 0.17925 4.47711 -0.14788 Br 0.17931 2.93392 -0.14788 Br -1.36398 4.47711 -0.14815 Cl -2.27742 2.01982 1.68175 Cl -2.27808 2.01953 -1.97704 Cl 1.09288 5.39156 1.68151 Cl 1.09324 5.39076 -1.97749 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.5432 estimate D2E/DX2 ! ! R2 R(1,4) 1.5432 estimate D2E/DX2 ! ! R3 R(1,5) 2.24 estimate D2E/DX2 ! ! R4 R(1,6) 2.24 estimate D2E/DX2 ! ! R5 R(2,3) 1.5432 estimate D2E/DX2 ! ! R6 R(2,4) 1.5432 estimate D2E/DX2 ! ! R7 R(2,7) 2.24 estimate D2E/DX2 ! ! R8 R(2,8) 2.24 estimate D2E/DX2 ! ! A1 A(3,1,4) 90.0016 estimate D2E/DX2 ! ! A2 A(3,1,5) 114.0671 estimate D2E/DX2 ! ! A3 A(3,1,6) 114.0856 estimate D2E/DX2 ! ! A4 A(4,1,5) 114.0925 estimate D2E/DX2 ! ! A5 A(4,1,6) 114.0826 estimate D2E/DX2 ! ! A6 A(5,1,6) 109.5109 estimate D2E/DX2 ! ! A7 A(3,2,4) 90.0022 estimate D2E/DX2 ! ! A8 A(3,2,7) 114.093 estimate D2E/DX2 ! ! A9 A(3,2,8) 114.0706 estimate D2E/DX2 ! ! A10 A(4,2,7) 114.0802 estimate D2E/DX2 ! ! A11 A(4,2,8) 114.0724 estimate D2E/DX2 ! ! A12 A(7,2,8) 109.5196 estimate D2E/DX2 ! ! A13 A(1,3,2) 89.9977 estimate D2E/DX2 ! ! A14 A(1,4,2) 89.9985 estimate D2E/DX2 ! ! D1 D(4,1,3,2) 0.01 estimate D2E/DX2 ! ! D2 D(5,1,3,2) -116.547 estimate D2E/DX2 ! ! D3 D(6,1,3,2) 116.5601 estimate D2E/DX2 ! ! D4 D(3,1,4,2) -0.01 estimate D2E/DX2 ! ! D5 D(5,1,4,2) 116.5243 estimate D2E/DX2 ! ! D6 D(6,1,4,2) -116.5628 estimate D2E/DX2 ! ! D7 D(4,2,3,1) -0.01 estimate D2E/DX2 ! ! D8 D(7,2,3,1) 116.5393 estimate D2E/DX2 ! ! D9 D(8,2,3,1) -116.5456 estimate D2E/DX2 ! ! D10 D(3,2,4,1) 0.01 estimate D2E/DX2 ! ! D11 D(7,2,4,1) -116.5508 estimate D2E/DX2 ! ! D12 D(8,2,4,1) 116.544 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 50 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.363935 2.933919 -0.147882 2 13 0 0.179251 4.477109 -0.147882 3 35 0 0.179312 2.933919 -0.147882 4 35 0 -1.363978 4.477106 -0.148152 5 17 0 -2.277420 2.019821 1.681755 6 17 0 -2.278081 2.019533 -1.977045 7 17 0 1.092882 5.391557 1.681507 8 17 0 1.093244 5.390755 -1.977490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.182397 0.000000 3 Br 1.543247 1.543190 0.000000 4 Br 1.543187 1.543229 2.182469 0.000000 5 Cl 2.240000 3.926967 3.196667 3.197059 0.000000 6 Cl 2.240000 3.927339 3.196985 3.196888 3.658799 7 Cl 3.927162 2.240000 3.197070 3.196879 4.767342 8 Cl 3.926989 2.240000 3.196683 3.196744 6.009547 6 7 8 6 Cl 0.000000 7 Cl 6.009903 0.000000 8 Cl 4.767700 3.658997 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.091172 0.000045 0.000146 2 13 0 -1.091226 0.000017 -0.000083 3 35 0 0.000047 -0.000022 -1.091211 4 35 0 -0.000111 -0.000185 1.091258 5 17 0 2.383445 1.829698 -0.000241 6 17 0 2.384162 -1.829101 0.000203 7 17 0 -2.383896 1.829390 0.000268 8 17 0 -2.383538 -1.829608 -0.000376 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7702803 0.4826826 0.3807809 General basis read from cards: (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 13 No pseudopotential on this center. 2 13 No pseudopotential on this center. 3 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 4 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 5 17 No pseudopotential on this center. 6 17 No pseudopotential on this center. 7 17 No pseudopotential on this center. 8 17 No pseudopotential on this center. ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 3 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 4 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 8 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 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 861.8614201844 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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= 4224. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 9.28D-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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2350.38199065 A.U. after 13 cycles NFock= 13 Conv=0.26D-08 -V/T= 2.0062 ********************************************************************** 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 -- -101.52211-101.52210-101.52210-101.52209 -56.17573 Alpha occ. eigenvalues -- -56.17567 -9.45426 -9.45422 -9.45421 -9.45420 Alpha occ. eigenvalues -- -7.21387 -7.21386 -7.21385 -7.21384 -7.20935 Alpha occ. eigenvalues -- -7.20934 -7.20934 -7.20933 -7.20929 -7.20928 Alpha occ. eigenvalues -- -7.20926 -7.20926 -4.36353 -4.36199 -2.92391 Alpha occ. eigenvalues -- -2.91946 -2.91775 -2.91476 -2.88816 -2.88738 Alpha occ. eigenvalues -- -1.20068 -0.97029 -0.82439 -0.81639 -0.81301 Alpha occ. eigenvalues -- -0.80958 -0.65320 -0.64773 -0.64064 -0.58110 Alpha occ. eigenvalues -- -0.48974 -0.42549 -0.39945 -0.39307 -0.39026 Alpha occ. eigenvalues -- -0.36483 -0.34941 -0.34274 -0.33859 -0.33433 Alpha occ. eigenvalues -- -0.33232 -0.32409 -0.32166 -0.32081 Alpha virt. eigenvalues -- -0.05319 -0.00285 0.00995 0.01674 0.02198 Alpha virt. eigenvalues -- 0.03441 0.05183 0.05490 0.08803 0.08853 Alpha virt. eigenvalues -- 0.11936 0.13935 0.14079 0.19227 0.20069 Alpha virt. eigenvalues -- 0.20245 0.25119 0.27399 0.29775 0.30235 Alpha virt. eigenvalues -- 0.30525 0.35637 0.35705 0.35778 0.39146 Alpha virt. eigenvalues -- 0.41963 0.43016 0.43490 0.44375 0.46760 Alpha virt. eigenvalues -- 0.51818 0.52029 0.53743 0.54499 0.55868 Alpha virt. eigenvalues -- 0.57750 0.58765 0.60221 0.61119 0.65458 Alpha virt. eigenvalues -- 0.67137 0.69303 0.70423 0.71295 0.85289 Alpha virt. eigenvalues -- 0.86447 0.86713 0.86929 0.87033 0.87248 Alpha virt. eigenvalues -- 0.87451 0.88126 0.89720 0.89814 0.90135 Alpha virt. eigenvalues -- 0.91637 0.92157 0.95071 0.95730 0.97844 Alpha virt. eigenvalues -- 0.99947 1.05486 1.13792 1.15982 1.18293 Alpha virt. eigenvalues -- 1.21096 1.28569 1.29863 19.92473 20.66958 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 13.643796 -0.977906 0.357689 0.357598 0.376922 0.376958 2 Al -0.977906 13.643781 0.357624 0.357680 -0.011204 -0.011221 3 Br 0.357689 0.357624 5.287046 -0.489407 -0.031386 -0.031349 4 Br 0.357598 0.357680 -0.489407 5.287058 -0.031338 -0.031361 5 Cl 0.376922 -0.011204 -0.031386 -0.031338 16.967824 -0.020795 6 Cl 0.376958 -0.011221 -0.031349 -0.031361 -0.020795 16.967780 7 Cl -0.011217 0.376960 -0.031339 -0.031363 0.000002 -0.000081 8 Cl -0.011193 0.376887 -0.031378 -0.031369 -0.000081 0.000003 7 8 1 Al -0.011217 -0.011193 2 Al 0.376960 0.376887 3 Br -0.031339 -0.031378 4 Br -0.031363 -0.031369 5 Cl 0.000002 -0.000081 6 Cl -0.000081 0.000003 7 Cl 16.967744 -0.020783 8 Cl -0.020783 16.967868 Mulliken charges: 1 1 Al -1.112647 2 Al -1.112600 3 Br 1.612501 4 Br 1.612502 5 Cl -0.249945 6 Cl -0.249935 7 Cl -0.249923 8 Cl -0.249953 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al -1.112647 2 Al -1.112600 3 Br 1.612501 4 Br 1.612502 5 Cl -0.249945 6 Cl -0.249935 7 Cl -0.249923 8 Cl -0.249953 Electronic spatial extent (au): = 2612.5533 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0006 Y= -0.0006 Z= 0.0004 Tot= 0.0009 Quadrupole moment (field-independent basis, Debye-Ang): XX= -125.4910 YY= -115.8106 ZZ= -94.7992 XY= -0.0019 XZ= 0.0000 YZ= -0.0008 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.4574 YY= -3.7770 ZZ= 17.2344 XY= -0.0019 XZ= 0.0000 YZ= -0.0008 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0062 YYY= -0.0117 ZZZ= 0.0024 XYY= -0.0004 XXY= -0.0004 XXZ= 0.0013 XZZ= -0.0013 YZZ= -0.0038 YYZ= 0.0006 XYZ= 0.0043 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2218.7609 YYYY= -1200.3477 ZZZZ= -305.7502 XXXY= -0.0039 XXXZ= -0.0125 YYYX= -0.0163 YYYZ= -0.0087 ZZZX= -0.0065 ZZZY= -0.0078 XXYY= -597.0062 XXZZ= -397.2751 YYZZ= -249.7947 XXYZ= -0.0047 YYXZ= -0.0068 ZZXY= -0.0011 N-N= 8.618614201844D+02 E-N=-7.306517757483D+03 KE= 2.335969263242D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 695 LenP2D= 4224. 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 -0.996306898 -0.996582473 0.000171749 2 13 0.996363526 0.996559267 0.000143933 3 35 1.178399777 -1.178548148 0.000048646 4 35 -1.178458611 1.178553495 -0.000354379 5 17 0.010565836 0.010590616 -0.020309825 6 17 0.010588153 0.010590139 0.020306724 7 17 -0.010577826 -0.010595267 -0.020315622 8 17 -0.010573957 -0.010567629 0.020308774 ------------------------------------------------------------------- Cartesian Forces: Max 1.178553495 RMS 0.630131448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 1.076980625 RMS 0.372424267 Search for a local minimum. Step number 1 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.11574 0.16371 0.17088 0.17088 0.17088 Eigenvalues --- 0.17088 0.19032 0.19032 0.19032 0.19033 Eigenvalues --- 0.19632 0.19968 0.20424 0.25000 1.06531 Eigenvalues --- 1.12437 1.32981 1.33015 RFO step: Lambda=-1.61607661D+00 EMin= 1.15742810D-01 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.403 Iteration 1 RMS(Cart)= 0.04439036 RMS(Int)= 0.00049866 Iteration 2 RMS(Cart)= 0.00071620 RMS(Int)= 0.00002061 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00002060 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91631 1.07678 0.00000 0.14712 0.14712 3.06344 R2 2.91620 1.07698 0.00000 0.14713 0.14713 3.06333 R3 4.23299 -0.02522 0.00000 -0.00568 -0.00568 4.22731 R4 4.23299 -0.02523 0.00000 -0.00568 -0.00568 4.22730 R5 2.91621 1.07698 0.00000 0.14713 0.14713 3.06334 R6 2.91628 1.07683 0.00000 0.14713 0.14713 3.06341 R7 4.23299 -0.02523 0.00000 -0.00568 -0.00568 4.22730 R8 4.23299 -0.02521 0.00000 -0.00568 -0.00568 4.22731 A1 1.57082 0.12566 0.00000 0.02722 0.02723 1.59805 A2 1.99085 -0.02945 0.00000 -0.00629 -0.00630 1.98455 A3 1.99117 -0.02946 0.00000 -0.00629 -0.00630 1.98487 A4 1.99129 -0.02946 0.00000 -0.00629 -0.00630 1.98499 A5 1.99112 -0.02946 0.00000 -0.00629 -0.00630 1.98482 A6 1.91132 0.00436 0.00000 0.00064 0.00058 1.91191 A7 1.57083 0.12564 0.00000 0.02722 0.02723 1.59806 A8 1.99130 -0.02947 0.00000 -0.00629 -0.00630 1.98500 A9 1.99091 -0.02942 0.00000 -0.00628 -0.00629 1.98462 A10 1.99107 -0.02947 0.00000 -0.00629 -0.00630 1.98477 A11 1.99094 -0.02943 0.00000 -0.00628 -0.00629 1.98465 A12 1.91148 0.00434 0.00000 0.00064 0.00058 1.91206 A13 1.57076 -0.12564 0.00000 -0.02722 -0.02723 1.54353 A14 1.57077 -0.12566 0.00000 -0.02722 -0.02723 1.54354 D1 0.00017 -0.00001 0.00000 0.00000 0.00000 0.00017 D2 -2.03413 -0.02325 0.00000 -0.00516 -0.00514 -2.03927 D3 2.03436 0.02327 0.00000 0.00517 0.00514 2.03950 D4 -0.00017 0.00001 0.00000 0.00000 0.00000 -0.00017 D5 2.03373 0.02331 0.00000 0.00518 0.00515 2.03888 D6 -2.03440 -0.02326 0.00000 -0.00517 -0.00514 -2.03954 D7 -0.00017 0.00001 0.00000 0.00000 0.00000 -0.00017 D8 2.03399 0.02329 0.00000 0.00517 0.00515 2.03914 D9 -2.03410 -0.02327 0.00000 -0.00517 -0.00514 -2.03925 D10 0.00017 -0.00001 0.00000 0.00000 0.00000 0.00017 D11 -2.03420 -0.02326 0.00000 -0.00517 -0.00514 -2.03933 D12 2.03408 0.02328 0.00000 0.00517 0.00514 2.03922 Item Value Threshold Converged? Maximum Force 1.076981 0.000450 NO RMS Force 0.372424 0.000300 NO Maximum Displacement 0.094278 0.001800 NO RMS Displacement 0.044159 0.001200 NO Predicted change in Energy=-5.924585D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.391752 2.906096 -0.147880 2 13 0 0.207067 4.504930 -0.147884 3 35 0 0.229200 2.884032 -0.147878 4 35 0 -1.413868 4.526991 -0.148164 5 17 0 -2.303635 1.993609 1.679681 6 17 0 -2.304294 1.993310 -1.974961 7 17 0 1.119095 5.417769 1.679427 8 17 0 1.119458 5.416981 -1.975410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.261082 0.000000 3 Br 1.621102 1.621049 0.000000 4 Br 1.621046 1.621085 2.323572 0.000000 5 Cl 2.236994 3.993789 3.247781 3.248189 0.000000 6 Cl 2.236993 3.994168 3.248109 3.248012 3.654642 7 Cl 3.993983 2.236993 3.248197 3.247996 4.841482 8 Cl 3.993818 2.236995 3.247809 3.247869 6.066031 6 7 8 6 Cl 0.000000 7 Cl 6.066388 0.000000 8 Cl 4.841859 3.654837 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 1.130514 0.000042 0.000147 2 13 0 -1.130567 0.000022 -0.000086 3 35 0 0.000055 -0.000014 -1.161763 4 35 0 -0.000118 -0.000200 1.161810 5 17 0 2.420527 1.827611 -0.000220 6 17 0 2.421229 -1.827031 0.000192 7 17 0 -2.420956 1.827324 0.000270 8 17 0 -2.420630 -1.827512 -0.000386 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7430702 0.4587086 0.3727570 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 848.1650288243 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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= 4207. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 1.05D-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= 1.000000 -0.000003 0.000001 0.000003 Ang= 0.00 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2350.94478249 A.U. after 14 cycles NFock= 14 Conv=0.20D-08 -V/T= 2.0070 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 695 LenP2D= 4207. 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 -0.747949834 -0.748158951 0.000131518 2 13 0.747992489 0.748136346 0.000101393 3 35 0.875026105 -0.875122520 0.000036351 4 35 -0.875070711 0.875128230 -0.000260618 5 17 0.010560254 0.010583548 -0.020009614 6 17 0.010581011 0.010583478 0.020006282 7 17 -0.010571213 -0.010587801 -0.020014655 8 17 -0.010568102 -0.010562329 0.020009342 ------------------------------------------------------------------- Cartesian Forces: Max 0.875128230 RMS 0.470105311 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.801996152 RMS 0.276889162 Search for a local minimum. Step number 2 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.63D-01 DEPred=-5.92D-01 R= 9.50D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0106D-01 Trust test= 9.50D-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)= 0.05802385 RMS(Int)= 0.03200824 Iteration 2 RMS(Cart)= 0.03053063 RMS(Int)= 0.00012739 Iteration 3 RMS(Cart)= 0.00005527 RMS(Int)= 0.00012253 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012253 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.06344 0.80186 0.29425 0.00000 0.29425 3.35769 R2 3.06333 0.80200 0.29426 0.00000 0.29426 3.35760 R3 4.22731 -0.02497 -0.01136 0.00000 -0.01136 4.21594 R4 4.22730 -0.02498 -0.01136 0.00000 -0.01136 4.21594 R5 3.06334 0.80199 0.29426 0.00000 0.29426 3.35760 R6 3.06341 0.80189 0.29425 0.00000 0.29425 3.35766 R7 4.22730 -0.02498 -0.01137 0.00000 -0.01137 4.21594 R8 4.22731 -0.02496 -0.01136 0.00000 -0.01136 4.21595 A1 1.59805 0.08216 0.05445 0.00000 0.05448 1.65253 A2 1.98455 -0.01962 -0.01260 0.00000 -0.01267 1.97188 A3 1.98487 -0.01962 -0.01260 0.00000 -0.01267 1.97220 A4 1.98499 -0.01963 -0.01260 0.00000 -0.01267 1.97232 A5 1.98482 -0.01963 -0.01260 0.00000 -0.01267 1.97215 A6 1.91191 0.00346 0.00117 0.00000 0.00081 1.91271 A7 1.59806 0.08215 0.05445 0.00000 0.05448 1.65254 A8 1.98500 -0.01964 -0.01261 0.00000 -0.01268 1.97232 A9 1.98462 -0.01960 -0.01258 0.00000 -0.01266 1.97196 A10 1.98477 -0.01963 -0.01260 0.00000 -0.01268 1.97210 A11 1.98465 -0.01960 -0.01259 0.00000 -0.01266 1.97199 A12 1.91206 0.00344 0.00116 0.00000 0.00080 1.91286 A13 1.54353 -0.08215 -0.05445 0.00000 -0.05448 1.48905 A14 1.54354 -0.08216 -0.05445 0.00000 -0.05448 1.48906 D1 0.00017 -0.00001 -0.00001 0.00000 -0.00001 0.00017 D2 -2.03927 -0.01461 -0.01027 0.00000 -0.01011 -2.04938 D3 2.03950 0.01462 0.01028 0.00000 0.01012 2.04962 D4 -0.00017 0.00001 0.00001 0.00000 0.00001 -0.00017 D5 2.03888 0.01466 0.01030 0.00000 0.01014 2.04902 D6 -2.03954 -0.01462 -0.01028 0.00000 -0.01012 -2.04966 D7 -0.00017 0.00001 0.00001 0.00000 0.00001 -0.00017 D8 2.03914 0.01464 0.01029 0.00000 0.01013 2.04927 D9 -2.03925 -0.01463 -0.01028 0.00000 -0.01012 -2.04937 D10 0.00017 -0.00001 -0.00001 0.00000 -0.00001 0.00017 D11 -2.03933 -0.01462 -0.01028 0.00000 -0.01012 -2.04945 D12 2.03922 0.01463 0.01028 0.00000 0.01013 2.04934 Item Value Threshold Converged? Maximum Force 0.801996 0.000450 NO RMS Force 0.276889 0.000300 NO Maximum Displacement 0.193595 0.001800 NO RMS Displacement 0.086979 0.001200 NO Predicted change in Energy=-6.312971D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.443686 2.854149 -0.147876 2 13 0 0.259002 4.556873 -0.147889 3 35 0 0.331645 2.781592 -0.147870 4 35 0 -1.516314 4.629428 -0.148189 5 17 0 -2.352603 1.944649 1.675297 6 17 0 -2.353259 1.944327 -1.970558 7 17 0 1.168061 5.466731 1.675029 8 17 0 1.168426 5.465971 -1.971013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.407990 0.000000 3 Br 1.776812 1.776767 0.000000 4 Br 1.776764 1.776797 2.613322 0.000000 5 Cl 2.230982 4.119248 3.351059 3.351495 0.000000 6 Cl 2.230980 4.119639 3.351404 3.351309 3.645855 7 Cl 4.119440 2.230978 3.351497 3.351279 4.979974 8 Cl 4.119293 2.230984 3.351111 3.351167 6.171947 6 7 8 6 Cl 0.000000 7 Cl 6.172303 0.000000 8 Cl 4.980385 3.646042 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 1.203969 0.000036 0.000149 2 13 0 -1.204020 0.000030 -0.000091 3 35 0 0.000072 0.000012 -1.306638 4 35 0 -0.000131 -0.000240 1.306684 5 17 0 2.489790 1.823205 -0.000167 6 17 0 2.490470 -1.822650 0.000163 7 17 0 -2.490184 1.822953 0.000284 8 17 0 -2.489915 -1.823089 -0.000418 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6882241 0.4159451 0.3583313 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 823.8964299972 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 691 LenP2D= 4165. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 1.31D-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 -0.000009 0.000002 0.000005 Ang= 0.00 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2351.66966248 A.U. after 13 cycles NFock= 13 Conv=0.78D-08 -V/T= 2.0081 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 691 LenP2D= 4165. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.422064042 -0.422183247 0.000076927 2 13 0.422087699 0.422163320 0.000047031 3 35 0.475475455 -0.475510088 0.000020521 4 35 -0.475500506 0.475514836 -0.000137671 5 17 0.010937985 0.010959189 -0.019627054 6 17 0.010956223 0.010959417 0.019622869 7 17 -0.010947152 -0.010962599 -0.019630570 8 17 -0.010945662 -0.010940828 0.019627948 ------------------------------------------------------------------- Cartesian Forces: Max 0.475514836 RMS 0.259780262 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.439061898 RMS 0.151197740 Search for a local minimum. Step number 3 out of a maximum of 50 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 1.200 exceeds DXMaxT= 0.505 scaled by 0.841 Quartic linear search produced a step of 1.68172. Iteration 1 RMS(Cart)= 0.06131779 RMS(Int)= 0.10021658 Iteration 2 RMS(Cart)= 0.06427354 RMS(Int)= 0.03159475 Iteration 3 RMS(Cart)= 0.03010647 RMS(Int)= 0.00036192 Iteration 4 RMS(Cart)= 0.00000474 RMS(Int)= 0.00036192 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00036192 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35769 0.43900 0.49484 0.00000 0.49484 3.85253 R2 3.35760 0.43906 0.49487 0.00000 0.49487 3.85247 R3 4.21594 -0.02496 -0.01911 0.00000 -0.01911 4.19684 R4 4.21594 -0.02497 -0.01911 0.00000 -0.01911 4.19683 R5 3.35760 0.43906 0.49487 0.00000 0.49487 3.85247 R6 3.35766 0.43902 0.49485 0.00000 0.49485 3.85251 R7 4.21594 -0.02497 -0.01912 0.00000 -0.01912 4.19682 R8 4.21595 -0.02496 -0.01910 0.00000 -0.01910 4.19685 A1 1.65253 0.02820 0.09162 0.00000 0.09168 1.74421 A2 1.97188 -0.00749 -0.02130 0.00000 -0.02153 1.95035 A3 1.97220 -0.00750 -0.02131 0.00000 -0.02153 1.95067 A4 1.97232 -0.00751 -0.02131 0.00000 -0.02154 1.95078 A5 1.97215 -0.00750 -0.02131 0.00000 -0.02153 1.95061 A6 1.91271 0.00334 0.00135 0.00000 0.00028 1.91299 A7 1.65254 0.02819 0.09162 0.00000 0.09167 1.74421 A8 1.97232 -0.00751 -0.02132 0.00000 -0.02154 1.95077 A9 1.97196 -0.00748 -0.02128 0.00000 -0.02151 1.95045 A10 1.97210 -0.00750 -0.02132 0.00000 -0.02154 1.95056 A11 1.97199 -0.00748 -0.02129 0.00000 -0.02151 1.95048 A12 1.91286 0.00333 0.00134 0.00000 0.00027 1.91313 A13 1.48905 -0.02819 -0.09162 0.00000 -0.09167 1.39738 A14 1.48906 -0.02820 -0.09162 0.00000 -0.09168 1.39739 D1 0.00017 -0.00001 -0.00001 0.00000 -0.00001 0.00016 D2 -2.04938 -0.00385 -0.01701 0.00000 -0.01655 -2.06592 D3 2.04962 0.00386 0.01702 0.00000 0.01656 2.06618 D4 -0.00017 0.00001 0.00001 0.00000 0.00001 -0.00016 D5 2.04902 0.00388 0.01705 0.00000 0.01659 2.06561 D6 -2.04966 -0.00386 -0.01702 0.00000 -0.01655 -2.06622 D7 -0.00017 0.00001 0.00001 0.00000 0.00001 -0.00016 D8 2.04927 0.00387 0.01704 0.00000 0.01657 2.06584 D9 -2.04937 -0.00387 -0.01702 0.00000 -0.01656 -2.06593 D10 0.00017 -0.00001 -0.00001 0.00000 -0.00001 0.00016 D11 -2.04945 -0.00385 -0.01702 0.00000 -0.01655 -2.06600 D12 2.04934 0.00387 0.01703 0.00000 0.01657 2.06591 Item Value Threshold Converged? Maximum Force 0.439062 0.000450 NO RMS Force 0.151198 0.000300 NO Maximum Displacement 0.339827 0.001800 NO RMS Displacement 0.142603 0.001200 NO Predicted change in Energy=-2.594813D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.519548 2.778264 -0.147869 2 13 0 0.334865 4.632751 -0.147899 3 35 0 0.511470 2.601774 -0.147852 4 35 0 -1.696142 4.809238 -0.148229 5 17 0 -2.424178 1.873089 1.667226 6 17 0 -2.424824 1.872733 -1.962459 7 17 0 1.239631 5.538293 1.666936 8 17 0 1.239999 5.537577 -1.962924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.622589 0.000000 3 Br 2.038672 2.038641 0.000000 4 Br 2.038637 2.038661 3.121931 0.000000 5 Cl 2.220871 4.303804 3.527537 3.528014 0.000000 6 Cl 2.220866 4.304209 3.527906 3.527814 3.629686 7 Cl 4.303992 2.220862 3.528005 3.527762 5.182394 8 Cl 4.303874 2.220876 3.527631 3.527679 6.327136 6 7 8 6 Cl 0.000000 7 Cl 6.327485 0.000000 8 Cl 5.182857 3.629860 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 1.311270 0.000028 0.000156 2 13 0 -1.311319 0.000040 -0.000103 3 35 0 0.000106 0.000162 -1.560944 4 35 0 -0.000160 -0.000407 1.560987 5 17 0 2.591023 1.815104 0.000034 6 17 0 2.591676 -1.814581 0.000016 7 17 0 -2.591371 1.814894 0.000405 8 17 0 -2.591181 -1.814965 -0.000585 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5978621 0.3567484 0.3385529 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 790.6389867508 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 687 LenP2D= 4123. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 1.88D-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 -0.000044 0.000004 0.000006 Ang= -0.01 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.20685986 A.U. after 13 cycles NFock= 13 Conv=0.27D-08 -V/T= 2.0092 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 687 LenP2D= 4123. 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 -0.164474593 -0.164523588 0.000031737 2 13 0.164483224 0.164508603 0.000005942 3 35 0.150775588 -0.150774423 0.000007045 4 35 -0.150784758 0.150776699 -0.000039635 5 17 0.012238524 0.012257567 -0.019210068 6 17 0.012253725 0.012257659 0.019203944 7 17 -0.012245246 -0.012259654 -0.019211148 8 17 -0.012246464 -0.012242864 0.019212183 ------------------------------------------------------------------- Cartesian Forces: Max 0.164523588 RMS 0.091708350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.145312510 RMS 0.050846333 Search for a local minimum. Step number 4 out of a maximum of 50 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 2.018 exceeds DXMaxT= 0.505 scaled by 0.500 Quartic linear search produced a step of 0.99994. Iteration 1 RMS(Cart)= 0.06481015 RMS(Int)= 0.10026310 Iteration 2 RMS(Cart)= 0.06251605 RMS(Int)= 0.03164535 Iteration 3 RMS(Cart)= 0.02940961 RMS(Int)= 0.00044426 Iteration 4 RMS(Cart)= 0.00000398 RMS(Int)= 0.00044426 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00044426 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.85253 0.14530 0.49482 0.00000 0.49482 4.34735 R2 3.85247 0.14531 0.49484 0.00000 0.49484 4.34731 R3 4.19684 -0.02568 -0.01911 0.00000 -0.01911 4.17773 R4 4.19683 -0.02568 -0.01911 0.00000 -0.01911 4.17772 R5 3.85247 0.14531 0.49484 0.00000 0.49484 4.34732 R6 3.85251 0.14531 0.49482 0.00000 0.49482 4.34734 R7 4.19682 -0.02569 -0.01911 0.00000 -0.01911 4.17771 R8 4.19685 -0.02568 -0.01910 0.00000 -0.01910 4.17775 A1 1.74421 -0.01173 0.09167 0.00000 0.09171 1.83592 A2 1.95035 0.00113 -0.02152 0.00000 -0.02182 1.92853 A3 1.95067 0.00112 -0.02153 0.00000 -0.02183 1.92884 A4 1.95078 0.00110 -0.02154 0.00000 -0.02184 1.92894 A5 1.95061 0.00112 -0.02153 0.00000 -0.02183 1.92879 A6 1.91299 0.00591 0.00028 0.00000 -0.00105 1.91194 A7 1.74421 -0.01173 0.09167 0.00000 0.09171 1.83592 A8 1.95077 0.00111 -0.02154 0.00000 -0.02184 1.92893 A9 1.95045 0.00112 -0.02151 0.00000 -0.02181 1.92864 A10 1.95056 0.00112 -0.02154 0.00000 -0.02183 1.92872 A11 1.95048 0.00112 -0.02151 0.00000 -0.02181 1.92867 A12 1.91313 0.00590 0.00027 0.00000 -0.00106 1.91207 A13 1.39738 0.01173 -0.09167 0.00000 -0.09171 1.30567 A14 1.39739 0.01173 -0.09167 0.00000 -0.09171 1.30568 D1 0.00016 0.00000 -0.00001 0.00000 -0.00001 0.00015 D2 -2.06592 0.00469 -0.01654 0.00000 -0.01599 -2.08191 D3 2.06618 -0.00469 0.01656 0.00000 0.01600 2.08217 D4 -0.00016 0.00000 0.00001 0.00000 0.00001 -0.00015 D5 2.06561 -0.00467 0.01659 0.00000 0.01603 2.08164 D6 -2.06622 0.00469 -0.01655 0.00000 -0.01599 -2.08221 D7 -0.00016 0.00000 0.00001 0.00000 0.00001 -0.00015 D8 2.06584 -0.00468 0.01657 0.00000 0.01601 2.08186 D9 -2.06593 0.00468 -0.01656 0.00000 -0.01600 -2.08193 D10 0.00016 0.00000 -0.00001 0.00000 -0.00001 0.00015 D11 -2.06600 0.00469 -0.01655 0.00000 -0.01599 -2.08200 D12 2.06591 -0.00467 0.01656 0.00000 0.01601 2.08192 Item Value Threshold Converged? Maximum Force 0.145313 0.000450 NO RMS Force 0.050846 0.000300 NO Maximum Displacement 0.356087 0.001800 NO RMS Displacement 0.138859 0.001200 NO Predicted change in Energy=-1.480381D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.580444 2.717348 -0.147864 2 13 0 0.395763 4.693661 -0.147908 3 35 0 0.699900 2.413354 -0.147829 4 35 0 -1.884575 4.997651 -0.148265 5 17 0 -2.481636 1.815648 1.658308 6 17 0 -2.482270 1.815262 -1.953517 7 17 0 1.297082 5.595734 1.657997 8 17 0 1.297452 5.595062 -1.953990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.794854 0.000000 3 Br 2.300517 2.300501 0.000000 4 Br 2.300496 2.300511 3.654875 0.000000 5 Cl 2.210761 4.452505 3.706960 3.707470 0.000000 6 Cl 2.210754 4.452917 3.707348 3.707259 3.611825 7 Cl 4.452684 2.210748 3.707449 3.707186 5.344882 8 Cl 4.452597 2.210769 3.707095 3.707134 6.450905 6 7 8 6 Cl 0.000000 7 Cl 6.451240 0.000000 8 Cl 5.345389 3.611987 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 1.397404 -0.000169 0.000021 2 13 0 -1.397450 0.000122 0.000046 3 35 0 0.000153 1.827417 -0.001534 4 35 0 -0.000201 -1.827457 0.001278 5 17 0 2.672285 0.001627 1.806161 6 17 0 2.672917 -0.001758 -1.805663 7 17 0 -2.672597 0.001362 1.805982 8 17 0 -2.672472 -0.001111 -1.806005 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5139628 0.3238250 0.3097528 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 764.6879241399 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 687 LenP2D= 4066. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 2.70D-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= 0.707443 -0.706771 0.000001 0.000008 Ang= -89.95 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.35778947 A.U. after 13 cycles NFock= 13 Conv=0.43D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 687 LenP2D= 4066. 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 -0.070079116 -0.070103261 0.000015027 2 13 0.070082282 0.070092063 -0.000007872 3 35 0.024083385 -0.024076761 0.000001119 4 35 -0.024086505 0.024077428 -0.000004128 5 17 0.013681500 0.013698528 -0.018689263 6 17 0.013694133 0.013698696 0.018681271 7 17 -0.013686060 -0.013699761 -0.018688243 8 17 -0.013689620 -0.013686933 0.018692089 ------------------------------------------------------------------- Cartesian Forces: Max 0.070103261 RMS 0.032188394 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031872594 RMS 0.017357442 Search for a local minimum. Step number 5 out of a maximum of 50 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 0.669 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 0.66314. Iteration 1 RMS(Cart)= 0.05814461 RMS(Int)= 0.04362443 Iteration 2 RMS(Cart)= 0.03896787 RMS(Int)= 0.00024228 Iteration 3 RMS(Cart)= 0.00006889 RMS(Int)= 0.00024046 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00024046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34735 0.03187 0.32813 0.00000 0.32813 4.67548 R2 4.34731 0.03187 0.32815 0.00000 0.32815 4.67545 R3 4.17773 -0.02643 -0.01267 0.00000 -0.01267 4.16506 R4 4.17772 -0.02643 -0.01267 0.00000 -0.01267 4.16505 R5 4.34732 0.03187 0.32815 0.00000 0.32815 4.67546 R6 4.34734 0.03187 0.32814 0.00000 0.32814 4.67547 R7 4.17771 -0.02644 -0.01268 0.00000 -0.01268 4.16503 R8 4.17775 -0.02643 -0.01267 0.00000 -0.01267 4.16508 A1 1.83592 -0.02514 0.06081 0.00000 0.06082 1.89674 A2 1.92853 0.00362 -0.01447 0.00000 -0.01464 1.91389 A3 1.92884 0.00361 -0.01447 0.00000 -0.01465 1.91419 A4 1.92894 0.00359 -0.01448 0.00000 -0.01465 1.91429 A5 1.92879 0.00361 -0.01448 0.00000 -0.01465 1.91414 A6 1.91194 0.00959 -0.00069 0.00000 -0.00141 1.91053 A7 1.83592 -0.02514 0.06081 0.00000 0.06082 1.89674 A8 1.92893 0.00360 -0.01448 0.00000 -0.01466 1.91428 A9 1.92864 0.00361 -0.01446 0.00000 -0.01464 1.91401 A10 1.92872 0.00362 -0.01448 0.00000 -0.01465 1.91407 A11 1.92867 0.00361 -0.01446 0.00000 -0.01464 1.91403 A12 1.91207 0.00958 -0.00070 0.00000 -0.00142 1.91065 A13 1.30567 0.02514 -0.06081 0.00000 -0.06082 1.24486 A14 1.30568 0.02514 -0.06081 0.00000 -0.06082 1.24486 D1 0.00015 0.00000 -0.00001 0.00000 -0.00001 0.00014 D2 -2.08191 0.00845 -0.01060 0.00000 -0.01031 -2.09222 D3 2.08217 -0.00845 0.01061 0.00000 0.01031 2.09249 D4 -0.00015 0.00000 0.00001 0.00000 0.00001 -0.00014 D5 2.08164 -0.00844 0.01063 0.00000 0.01033 2.09197 D6 -2.08221 0.00844 -0.01061 0.00000 -0.01031 -2.09252 D7 -0.00015 0.00000 0.00001 0.00000 0.00001 -0.00014 D8 2.08186 -0.00844 0.01062 0.00000 0.01032 2.09218 D9 -2.08193 0.00844 -0.01061 0.00000 -0.01032 -2.09225 D10 0.00015 0.00000 -0.00001 0.00000 -0.00001 0.00014 D11 -2.08200 0.00845 -0.01061 0.00000 -0.01031 -2.09231 D12 2.08192 -0.00844 0.01062 0.00000 0.01032 2.09224 Item Value Threshold Converged? Maximum Force 0.031873 0.000450 NO RMS Force 0.017357 0.000300 NO Maximum Displacement 0.244174 0.001800 NO RMS Displacement 0.090626 0.001200 NO Predicted change in Energy=-1.473296D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.612277 2.685501 -0.147861 2 13 0 0.427597 4.725504 -0.147915 3 35 0 0.829110 2.284151 -0.147811 4 35 0 -2.013787 5.126848 -0.148288 5 17 0 -2.511644 1.785653 1.651939 6 17 0 -2.512268 1.785250 -1.947136 7 17 0 1.327085 5.625729 1.651616 8 17 0 1.327457 5.625085 -1.947614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.884909 0.000000 3 Br 2.474157 2.474149 0.000000 4 Br 2.474144 2.474153 4.020321 0.000000 5 Cl 2.204057 4.530048 3.827302 3.827827 0.000000 6 Cl 2.204048 4.530463 3.827699 3.827613 3.599075 7 Cl 4.530222 2.204040 3.827801 3.827526 5.429735 8 Cl 4.530155 2.204067 3.827464 3.827495 6.514347 6 7 8 6 Cl 0.000000 7 Cl 6.514670 0.000000 8 Cl 5.430269 3.599230 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 1.442432 -0.000185 0.000016 2 13 0 -1.442477 0.000141 0.000048 3 35 0 0.000198 2.010142 -0.000415 4 35 0 -0.000242 -2.010180 0.000156 5 17 0 2.714722 0.000440 1.799779 6 17 0 2.715342 -0.000653 -1.799296 7 17 0 -2.715013 0.000272 1.799616 8 17 0 -2.714927 0.000053 -1.799614 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4633270 0.3165907 0.2837436 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 750.6842627946 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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= 683 LenP2D= 4006. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 3.40D-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 -0.000314 -0.000002 0.000006 Ang= -0.04 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.36980800 A.U. after 12 cycles NFock= 12 Conv=0.26D-08 -V/T= 2.0099 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 683 LenP2D= 4006. 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 -0.045183893 -0.045201421 0.000010997 2 13 0.045185513 0.045192113 -0.000010991 3 35 -0.011723218 0.011729028 -0.000001508 4 35 0.011721880 -0.011728937 0.000005210 5 17 0.014491903 0.014507717 -0.018177747 6 17 0.014503202 0.014507886 0.018168719 7 17 -0.014495413 -0.014508361 -0.018175557 8 17 -0.014499974 -0.014498025 0.018180878 ------------------------------------------------------------------- Cartesian Forces: Max 0.045201421 RMS 0.022100693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028024672 RMS 0.014527785 Search for a local minimum. Step number 6 out of a maximum of 50 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 --- 0.09427 0.11574 0.14707 0.17088 0.17088 Eigenvalues --- 0.17088 0.17149 0.17982 0.19200 0.19610 Eigenvalues --- 0.21252 0.21253 0.21253 0.21253 0.25923 Eigenvalues --- 1.12024 1.28139 1.32998 RFO step: Lambda=-3.06541398D-02 EMin= 9.42667555D-02 Quartic linear search produced a step of -0.21837. Iteration 1 RMS(Cart)= 0.06773450 RMS(Int)= 0.00307218 Iteration 2 RMS(Cart)= 0.00263480 RMS(Int)= 0.00079428 Iteration 3 RMS(Cart)= 0.00000176 RMS(Int)= 0.00079428 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00079428 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.67548 -0.00006 -0.07166 0.01672 -0.05493 4.62054 R2 4.67545 -0.00007 -0.07166 0.01672 -0.05494 4.62051 R3 4.16506 -0.02668 0.00277 -0.13221 -0.12944 4.03562 R4 4.16505 -0.02668 0.00277 -0.13221 -0.12944 4.03560 R5 4.67546 -0.00007 -0.07166 0.01672 -0.05494 4.62052 R6 4.67547 -0.00006 -0.07166 0.01672 -0.05493 4.62054 R7 4.16503 -0.02668 0.00277 -0.13222 -0.12945 4.03558 R8 4.16508 -0.02668 0.00277 -0.13222 -0.12945 4.03563 A1 1.89674 -0.02802 -0.01328 -0.10182 -0.11585 1.78088 A2 1.91389 0.00396 0.00320 0.01047 0.01224 1.92613 A3 1.91419 0.00395 0.00320 0.01043 0.01221 1.92640 A4 1.91429 0.00393 0.00320 0.01037 0.01215 1.92644 A5 1.91414 0.00395 0.00320 0.01043 0.01220 1.92634 A6 1.91053 0.01200 0.00031 0.05910 0.05833 1.96886 A7 1.89674 -0.02802 -0.01328 -0.10182 -0.11585 1.78088 A8 1.91428 0.00394 0.00320 0.01040 0.01218 1.92645 A9 1.91401 0.00395 0.00320 0.01044 0.01221 1.92622 A10 1.91407 0.00396 0.00320 0.01045 0.01222 1.92629 A11 1.91403 0.00395 0.00320 0.01044 0.01221 1.92624 A12 1.91065 0.01199 0.00031 0.05907 0.05829 1.96895 A13 1.24486 0.02802 0.01328 0.10182 0.11585 1.36071 A14 1.24486 0.02802 0.01328 0.10182 0.11585 1.36071 D1 0.00014 0.00000 0.00000 -0.00001 -0.00001 0.00013 D2 -2.09222 0.00984 0.00225 0.04286 0.04483 -2.04739 D3 2.09249 -0.00984 -0.00225 -0.04287 -0.04484 2.04765 D4 -0.00014 0.00000 0.00000 0.00001 0.00001 -0.00013 D5 2.09197 -0.00984 -0.00226 -0.04283 -0.04480 2.04717 D6 -2.09252 0.00984 0.00225 0.04287 0.04483 -2.04769 D7 -0.00014 0.00000 0.00000 0.00001 0.00001 -0.00013 D8 2.09218 -0.00984 -0.00225 -0.04285 -0.04482 2.04736 D9 -2.09225 0.00983 0.00225 0.04282 0.04479 -2.04746 D10 0.00014 0.00000 0.00000 -0.00001 -0.00001 0.00013 D11 -2.09231 0.00984 0.00225 0.04287 0.04483 -2.04748 D12 2.09224 -0.00983 -0.00225 -0.04282 -0.04479 2.04745 Item Value Threshold Converged? Maximum Force 0.028025 0.000450 NO RMS Force 0.014528 0.000300 NO Maximum Displacement 0.146342 0.001800 NO RMS Displacement 0.068047 0.001200 NO Predicted change in Energy=-1.785418D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.679909 2.617827 -0.147845 2 13 0 0.495231 4.793155 -0.147929 3 35 0 0.751712 2.361569 -0.147823 4 35 0 -1.936386 5.049408 -0.148256 5 17 0 -2.515065 1.782333 1.631221 6 17 0 -2.515608 1.781874 -1.926429 7 17 0 1.330488 5.629066 1.630869 8 17 0 1.330808 5.628488 -1.926877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.076245 0.000000 3 Br 2.445087 2.445075 0.000000 4 Br 2.445070 2.445083 3.801362 0.000000 5 Cl 2.135558 4.614358 3.764617 3.764994 0.000000 6 Cl 2.135549 4.614762 3.764952 3.764860 3.557650 7 Cl 4.614529 2.135539 3.765005 3.764805 5.439267 8 Cl 4.614483 2.135562 3.764724 3.764756 6.499516 6 7 8 6 Cl 0.000000 7 Cl 6.499824 0.000000 8 Cl 5.439794 3.557746 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 1.538106 -0.000123 0.000021 2 13 0 -1.538139 0.000094 0.000040 3 35 0 0.000109 1.900669 -0.000479 4 35 0 -0.000141 -1.900692 0.000236 5 17 0 2.719493 0.000518 1.779047 6 17 0 2.720083 -0.000616 -1.778602 7 17 0 -2.719774 0.000303 1.778878 8 17 0 -2.719711 -0.000136 -1.778868 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4989884 0.3148875 0.2916981 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 758.1671251650 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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= 683 LenP2D= 4024. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 4.05D-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= 1.000000 0.000021 -0.000002 -0.000016 Ang= 0.00 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.39411892 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 683 LenP2D= 4024. 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 -0.026534403 -0.026545584 0.000008214 2 13 0.026534893 0.026539161 -0.000010294 3 35 -0.003535170 0.003539197 -0.000000779 4 35 0.003533535 -0.003539075 0.000002845 5 17 0.006898329 0.006908011 -0.006081771 6 17 0.006904832 0.006906851 0.006076783 7 17 -0.006900104 -0.006906850 -0.006078893 8 17 -0.006901911 -0.006901710 0.006083894 ------------------------------------------------------------------- Cartesian Forces: Max 0.026545584 RMS 0.011896010 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016939935 RMS 0.008003289 Search for a local minimum. Step number 7 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -2.43D-02 DEPred=-1.79D-02 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 3.96D-01 DXNew= 8.4853D-01 1.1881D+00 Trust test= 1.36D+00 RLast= 3.96D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08868 0.11025 0.11574 0.15406 0.17088 Eigenvalues --- 0.17088 0.17088 0.18892 0.19575 0.19977 Eigenvalues --- 0.20424 0.20424 0.20425 0.20425 0.24026 Eigenvalues --- 1.15706 1.26755 1.32998 RFO step: Lambda=-3.85131653D-03 EMin= 8.86788616D-02 Quartic linear search produced a step of 0.85702. Iteration 1 RMS(Cart)= 0.07209156 RMS(Int)= 0.00421204 Iteration 2 RMS(Cart)= 0.00342061 RMS(Int)= 0.00201592 Iteration 3 RMS(Cart)= 0.00000282 RMS(Int)= 0.00201592 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00201592 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.62054 0.00372 -0.04708 0.06090 0.01382 4.63436 R2 4.62051 0.00372 -0.04709 0.06090 0.01381 4.63432 R3 4.03562 -0.01047 -0.11094 0.01445 -0.09649 3.93913 R4 4.03560 -0.01047 -0.11094 0.01445 -0.09649 3.93912 R5 4.62052 0.00372 -0.04709 0.06090 0.01381 4.63433 R6 4.62054 0.00372 -0.04708 0.06090 0.01382 4.63435 R7 4.03558 -0.01047 -0.11094 0.01447 -0.09648 3.93911 R8 4.03563 -0.01047 -0.11095 0.01445 -0.09650 3.93913 A1 1.78088 -0.01694 -0.09929 -0.02639 -0.12754 1.65335 A2 1.92613 0.00141 0.01049 -0.00479 0.00215 1.92828 A3 1.92640 0.00140 0.01046 -0.00483 0.00207 1.92847 A4 1.92644 0.00139 0.01041 -0.00485 0.00200 1.92844 A5 1.92634 0.00140 0.01046 -0.00483 0.00207 1.92841 A6 1.96886 0.00890 0.04999 0.03892 0.08656 2.05542 A7 1.78088 -0.01694 -0.09929 -0.02639 -0.12754 1.65335 A8 1.92645 0.00139 0.01044 -0.00485 0.00203 1.92848 A9 1.92622 0.00140 0.01047 -0.00480 0.00211 1.92833 A10 1.92629 0.00140 0.01048 -0.00481 0.00210 1.92839 A11 1.92624 0.00140 0.01046 -0.00481 0.00211 1.92835 A12 1.96895 0.00890 0.04996 0.03890 0.08651 2.05545 A13 1.36071 0.01694 0.09929 0.02639 0.12754 1.48824 A14 1.36071 0.01694 0.09929 0.02639 0.12754 1.48825 D1 0.00013 0.00000 -0.00001 -0.00001 -0.00001 0.00011 D2 -2.04739 0.00673 0.03842 0.02157 0.05877 -1.98862 D3 2.04765 -0.00673 -0.03843 -0.02158 -0.05878 1.98886 D4 -0.00013 0.00000 0.00001 0.00001 0.00001 -0.00011 D5 2.04717 -0.00672 -0.03839 -0.02153 -0.05869 1.98848 D6 -2.04769 0.00673 0.03842 0.02158 0.05878 -1.98891 D7 -0.00013 0.00000 0.00001 0.00001 0.00001 -0.00011 D8 2.04736 -0.00673 -0.03841 -0.02156 -0.05874 1.98862 D9 -2.04746 0.00673 0.03839 0.02154 0.05870 -1.98876 D10 0.00013 0.00000 -0.00001 -0.00001 -0.00001 0.00011 D11 -2.04748 0.00673 0.03842 0.02158 0.05878 -1.98869 D12 2.04745 -0.00673 -0.03839 -0.02154 -0.05870 1.98874 Item Value Threshold Converged? Maximum Force 0.016940 0.000450 NO RMS Force 0.008003 0.000300 NO Maximum Displacement 0.164359 0.001800 NO RMS Displacement 0.072727 0.001200 NO Predicted change in Energy=-9.836314D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.766820 2.530852 -0.147816 2 13 0 0.582143 4.880098 -0.147964 3 35 0 0.683496 2.429810 -0.147837 4 35 0 -1.868169 4.981135 -0.148220 5 17 0 -2.528231 1.769315 1.636967 6 17 0 -2.528651 1.768767 -1.932176 7 17 0 1.343619 5.642106 1.636576 8 17 0 1.343885 5.641639 -1.932601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.322136 0.000000 3 Br 2.452398 2.452384 0.000000 4 Br 2.452378 2.452395 3.608359 0.000000 5 Cl 2.084499 4.747355 3.733226 3.733412 0.000000 6 Cl 2.084491 4.747719 3.733461 3.733369 3.569143 7 Cl 4.747503 2.084486 3.733462 3.733358 5.476288 8 Cl 4.747520 2.084497 3.733275 3.733306 6.536819 6 7 8 6 Cl 0.000000 7 Cl 6.537065 0.000000 8 Cl 5.476831 3.569177 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 1.661060 -0.000051 0.000026 2 13 0 -1.661076 0.000041 0.000025 3 35 0 0.000032 1.804178 -0.000828 4 35 0 -0.000046 -1.804181 0.000601 5 17 0 2.738026 0.000839 1.784761 6 17 0 2.738553 -0.000863 -1.784382 7 17 0 -2.738262 0.000656 1.784613 8 17 0 -2.738278 -0.000618 -1.784565 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5268572 0.3075639 0.2952893 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 758.8749293185 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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= 679 LenP2D= 4006. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.15D-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= 1.000000 0.000101 -0.000006 -0.000014 Ang= 0.01 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.40445982 A.U. after 10 cycles NFock= 10 Conv=0.98D-08 -V/T= 2.0096 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 4006. 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 -0.005841371 -0.005845522 0.000004444 2 13 0.005841118 0.005842658 -0.000005955 3 35 0.001983622 -0.001982225 -0.000000195 4 35 -0.001984758 0.001982558 0.000000847 5 17 -0.000305956 -0.000302180 0.004821901 6 17 -0.000303712 -0.000304704 -0.004823100 7 17 0.000305033 0.000304051 0.004823621 8 17 0.000306024 0.000305364 -0.004821563 ------------------------------------------------------------------- Cartesian Forces: Max 0.005845522 RMS 0.003201894 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004828175 RMS 0.003053898 Search for a local minimum. Step number 8 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -1.03D-02 DEPred=-9.84D-03 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 3.82D-01 DXNew= 1.4270D+00 1.1450D+00 Trust test= 1.05D+00 RLast= 3.82D-01 DXMaxT set to 1.15D+00 ITU= 1 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08806 0.09734 0.11574 0.16311 0.17088 Eigenvalues --- 0.17088 0.17088 0.19434 0.19435 0.19435 Eigenvalues --- 0.19435 0.19906 0.20470 0.21817 0.23780 Eigenvalues --- 1.19544 1.25097 1.32998 RFO step: Lambda=-1.82736152D-03 EMin= 8.80607008D-02 Quartic linear search produced a step of 0.18315. Iteration 1 RMS(Cart)= 0.03233415 RMS(Int)= 0.00065619 Iteration 2 RMS(Cart)= 0.00048610 RMS(Int)= 0.00045797 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00045797 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.63436 0.00412 0.00253 0.03435 0.03688 4.67124 R2 4.63432 0.00412 0.00253 0.03435 0.03688 4.67120 R3 3.93913 0.00435 -0.01767 0.02580 0.00812 3.94726 R4 3.93912 0.00435 -0.01767 0.02580 0.00813 3.94724 R5 4.63433 0.00412 0.00253 0.03435 0.03688 4.67121 R6 4.63435 0.00412 0.00253 0.03435 0.03688 4.67123 R7 3.93911 0.00435 -0.01767 0.02580 0.00813 3.94724 R8 3.93913 0.00435 -0.01767 0.02580 0.00813 3.94725 A1 1.65335 -0.00483 -0.02336 -0.01883 -0.04262 1.61072 A2 1.92828 -0.00023 0.00039 -0.00351 -0.00390 1.92438 A3 1.92847 -0.00024 0.00038 -0.00355 -0.00395 1.92452 A4 1.92844 -0.00024 0.00037 -0.00355 -0.00397 1.92447 A5 1.92841 -0.00024 0.00038 -0.00354 -0.00394 1.92447 A6 2.05542 0.00393 0.01585 0.02377 0.03927 2.09469 A7 1.65335 -0.00483 -0.02336 -0.01883 -0.04262 1.61072 A8 1.92848 -0.00024 0.00037 -0.00356 -0.00397 1.92452 A9 1.92833 -0.00023 0.00039 -0.00352 -0.00392 1.92441 A10 1.92839 -0.00024 0.00038 -0.00353 -0.00393 1.92446 A11 1.92835 -0.00023 0.00039 -0.00352 -0.00392 1.92443 A12 2.05545 0.00393 0.01584 0.02376 0.03925 2.09470 A13 1.48824 0.00483 0.02336 0.01883 0.04262 1.53087 A14 1.48825 0.00483 0.02336 0.01883 0.04262 1.53087 D1 0.00011 0.00000 0.00000 0.00000 -0.00001 0.00011 D2 -1.98862 0.00247 0.01076 0.01319 0.02356 -1.96506 D3 1.98886 -0.00247 -0.01077 -0.01319 -0.02357 1.96530 D4 -0.00011 0.00000 0.00000 0.00000 0.00001 -0.00011 D5 1.98848 -0.00247 -0.01075 -0.01315 -0.02351 1.96498 D6 -1.98891 0.00247 0.01077 0.01320 0.02357 -1.96534 D7 -0.00011 0.00000 0.00000 0.00000 0.00001 -0.00011 D8 1.98862 -0.00247 -0.01076 -0.01318 -0.02355 1.96507 D9 -1.98876 0.00247 0.01075 0.01316 0.02352 -1.96523 D10 0.00011 0.00000 0.00000 0.00000 -0.00001 0.00011 D11 -1.98869 0.00247 0.01077 0.01320 0.02357 -1.96512 D12 1.98874 -0.00247 -0.01075 -0.01316 -0.02352 1.96522 Item Value Threshold Converged? Maximum Force 0.004828 0.000450 NO RMS Force 0.003054 0.000300 NO Maximum Displacement 0.068974 0.001800 NO RMS Displacement 0.032480 0.001200 NO Predicted change in Energy=-1.204607D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.803290 2.494352 -0.147796 2 13 0 0.618612 4.916584 -0.147986 3 35 0 0.668135 2.445182 -0.147843 4 35 0 -1.852809 4.965750 -0.148204 5 17 0 -2.541357 1.756264 1.661502 6 17 0 -2.541704 1.755670 -1.956702 7 17 0 1.356719 5.655159 1.661089 8 17 0 1.356968 5.654759 -1.957130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.425320 0.000000 3 Br 2.471914 2.471899 0.000000 4 Br 2.471893 2.471910 3.564887 0.000000 5 Cl 2.088798 4.821543 3.748223 3.748324 0.000000 6 Cl 2.088791 4.821870 3.748395 3.748313 3.618204 7 Cl 4.821661 2.088791 3.748378 3.748319 5.513291 8 Cl 4.821731 2.088797 3.748252 3.748282 6.594672 6 7 8 6 Cl 0.000000 7 Cl 6.594856 0.000000 8 Cl 5.513849 3.618219 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 1.712657 0.000026 0.000022 2 13 0 -1.712663 0.000020 -0.000018 3 35 0 0.000007 0.034213 -1.782117 4 35 0 -0.000012 -0.034432 1.782109 5 17 0 2.756553 1.808935 0.034746 6 17 0 2.757025 -1.808603 -0.034735 7 17 0 -2.756738 1.808815 0.034883 8 17 0 -2.756825 -1.808732 -0.034882 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5268443 0.3009799 0.2933504 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 753.0684058588 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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= 679 LenP2D= 3990. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.78D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.714022 0.700123 -0.000007 0.000000 Ang= 88.87 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.40602099 A.U. after 10 cycles NFock= 10 Conv=0.31D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3990. 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 -0.001978418 -0.001980762 0.000003269 2 13 0.001978475 0.001979528 -0.000003735 3 35 0.001702644 -0.001702479 0.000000765 4 35 -0.001703296 0.001702985 -0.000000322 5 17 -0.000187075 -0.000180801 0.002207732 6 17 -0.000180816 -0.000186201 -0.002208750 7 17 0.000181736 0.000185366 0.002208658 8 17 0.000186750 0.000182364 -0.002207617 ------------------------------------------------------------------- Cartesian Forces: Max 0.002208750 RMS 0.001400063 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002042659 RMS 0.001174596 Search for a local minimum. Step number 9 out of a maximum of 50 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= -1.56D-03 DEPred=-1.20D-03 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 1.44D-01 DXNew= 1.9257D+00 4.3072D-01 Trust test= 1.30D+00 RLast= 1.44D-01 DXMaxT set to 1.15D+00 ITU= 1 1 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.06520 0.10770 0.11574 0.16658 0.17088 Eigenvalues --- 0.17088 0.17088 0.19087 0.19087 0.19088 Eigenvalues --- 0.19088 0.19426 0.20253 0.20662 0.24313 Eigenvalues --- 1.20841 1.24572 1.32998 RFO step: Lambda=-1.11868379D-04 EMin= 6.51974493D-02 Quartic linear search produced a step of 0.51437. Iteration 1 RMS(Cart)= 0.01514541 RMS(Int)= 0.00018391 Iteration 2 RMS(Cart)= 0.00009924 RMS(Int)= 0.00015378 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00015378 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.67124 0.00202 0.01897 0.01165 0.03062 4.70186 R2 4.67120 0.00202 0.01897 0.01165 0.03062 4.70182 R3 3.94726 0.00204 0.00418 0.00387 0.00805 3.95530 R4 3.94724 0.00204 0.00418 0.00387 0.00805 3.95529 R5 4.67121 0.00202 0.01897 0.01165 0.03062 4.70183 R6 4.67123 0.00202 0.01897 0.01165 0.03062 4.70185 R7 3.94724 0.00204 0.00418 0.00387 0.00805 3.95529 R8 3.94725 0.00204 0.00418 0.00387 0.00805 3.95530 A1 1.61072 -0.00072 -0.02192 0.00798 -0.01409 1.59664 A2 1.92438 -0.00039 -0.00201 -0.00208 -0.00434 1.92004 A3 1.92452 -0.00039 -0.00203 -0.00212 -0.00440 1.92012 A4 1.92447 -0.00039 -0.00204 -0.00211 -0.00440 1.92007 A5 1.92447 -0.00039 -0.00203 -0.00209 -0.00437 1.92010 A6 2.09469 0.00166 0.02020 0.00177 0.02191 2.11659 A7 1.61072 -0.00072 -0.02192 0.00798 -0.01409 1.59663 A8 1.92452 -0.00039 -0.00204 -0.00210 -0.00439 1.92012 A9 1.92441 -0.00039 -0.00201 -0.00210 -0.00437 1.92005 A10 1.92446 -0.00039 -0.00202 -0.00211 -0.00439 1.92008 A11 1.92443 -0.00039 -0.00202 -0.00209 -0.00435 1.92008 A12 2.09470 0.00165 0.02019 0.00177 0.02189 2.11660 A13 1.53087 0.00072 0.02192 -0.00798 0.01409 1.54496 A14 1.53087 0.00072 0.02192 -0.00798 0.01409 1.54496 D1 0.00011 0.00000 0.00000 0.00000 0.00000 0.00010 D2 -1.96506 0.00080 0.01212 -0.00063 0.01133 -1.95373 D3 1.96530 -0.00080 -0.01212 0.00064 -0.01132 1.95397 D4 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00010 D5 1.96498 -0.00080 -0.01209 0.00065 -0.01128 1.95370 D6 -1.96534 0.00080 0.01212 -0.00061 0.01135 -1.95399 D7 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00010 D8 1.96507 -0.00080 -0.01211 0.00063 -0.01133 1.95375 D9 -1.96523 0.00080 0.01210 -0.00065 0.01130 -1.95394 D10 0.00011 0.00000 0.00000 0.00000 0.00000 0.00010 D11 -1.96512 0.00080 0.01213 -0.00063 0.01133 -1.95379 D12 1.96522 -0.00080 -0.01210 0.00063 -0.01131 1.95391 Item Value Threshold Converged? Maximum Force 0.002043 0.000450 NO RMS Force 0.001175 0.000300 NO Maximum Displacement 0.031849 0.001800 NO RMS Displacement 0.015151 0.001200 NO Predicted change in Energy=-2.483112D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.820129 2.477499 -0.147779 2 13 0 0.635449 4.933432 -0.148005 3 35 0 0.667782 2.445541 -0.147860 4 35 0 -1.852459 4.965385 -0.148179 5 17 0 -2.545666 1.752019 1.676546 6 17 0 -2.545939 1.751387 -1.971737 7 17 0 1.360993 5.659406 1.676115 8 17 0 1.361241 5.659051 -1.972171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.472963 0.000000 3 Br 2.488116 2.488101 0.000000 4 Br 2.488096 2.488113 3.563878 0.000000 5 Cl 2.093056 4.854881 3.759744 3.759771 0.000000 6 Cl 2.093051 4.855166 3.759837 3.759796 3.648283 7 Cl 4.854962 2.093052 3.759834 3.759785 5.525365 8 Cl 4.855079 2.093055 3.759740 3.759785 6.621326 6 7 8 6 Cl 0.000000 7 Cl 6.621446 0.000000 8 Cl 5.525929 3.648287 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 1.736480 0.000024 0.000006 2 13 0 -1.736483 0.000019 -0.000006 3 35 0 -0.000005 -0.000487 -1.781941 4 35 0 0.000005 0.000275 1.781936 5 17 0 2.762620 1.824284 -0.000428 6 17 0 2.763028 -1.823999 0.000424 7 17 0 -2.762745 1.824203 -0.000333 8 17 0 -2.762901 -1.824083 0.000347 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5228340 0.2980094 0.2918576 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 749.6684724378 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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= 679 LenP2D= 3984. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.10D-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= 0.999953 0.009731 -0.000002 0.000005 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=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.40629390 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3984. 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 -0.000130677 -0.000131951 0.000002169 2 13 0.000130783 0.000131380 -0.000002446 3 35 0.000364644 -0.000365220 0.000000395 4 35 -0.000365027 0.000365773 0.000000035 5 17 0.000105062 0.000105543 0.000263918 6 17 0.000106177 0.000105709 -0.000264851 7 17 -0.000105396 -0.000106248 0.000264751 8 17 -0.000105565 -0.000104986 -0.000263971 ------------------------------------------------------------------- Cartesian Forces: Max 0.000365773 RMS 0.000201144 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000502001 RMS 0.000253524 Search for a local minimum. Step number 10 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 8 9 10 DE= -2.73D-04 DEPred=-2.48D-04 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 8.33D-02 DXNew= 1.9257D+00 2.4992D-01 Trust test= 1.10D+00 RLast= 8.33D-02 DXMaxT set to 1.15D+00 ITU= 1 1 1 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05885 0.10204 0.11574 0.16798 0.17088 Eigenvalues --- 0.17088 0.17088 0.18139 0.18963 0.18963 Eigenvalues --- 0.18963 0.18963 0.20387 0.20742 0.24830 Eigenvalues --- 1.21362 1.24454 1.32998 RFO step: Lambda=-9.75264759D-06 EMin= 5.88536235D-02 Quartic linear search produced a step of 0.08428. Iteration 1 RMS(Cart)= 0.00269524 RMS(Int)= 0.00000385 Iteration 2 RMS(Cart)= 0.00000354 RMS(Int)= 0.00000332 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000332 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.70186 0.00014 0.00258 0.00100 0.00358 4.70543 R2 4.70182 0.00015 0.00258 0.00100 0.00358 4.70540 R3 3.95530 0.00016 0.00068 0.00029 0.00097 3.95627 R4 3.95529 0.00016 0.00068 0.00029 0.00097 3.95626 R5 4.70183 0.00015 0.00258 0.00100 0.00358 4.70541 R6 4.70185 0.00015 0.00258 0.00100 0.00358 4.70543 R7 3.95529 0.00016 0.00068 0.00029 0.00097 3.95626 R8 3.95530 0.00016 0.00068 0.00029 0.00097 3.95627 A1 1.59664 0.00047 -0.00119 0.00298 0.00179 1.59842 A2 1.92004 -0.00025 -0.00037 -0.00099 -0.00136 1.91868 A3 1.92012 -0.00025 -0.00037 -0.00100 -0.00138 1.91874 A4 1.92007 -0.00025 -0.00037 -0.00099 -0.00137 1.91870 A5 1.92010 -0.00025 -0.00037 -0.00100 -0.00137 1.91872 A6 2.11659 0.00050 0.00185 0.00136 0.00320 2.11980 A7 1.59663 0.00047 -0.00119 0.00298 0.00179 1.59842 A8 1.92012 -0.00025 -0.00037 -0.00100 -0.00138 1.91874 A9 1.92005 -0.00025 -0.00037 -0.00099 -0.00136 1.91869 A10 1.92008 -0.00025 -0.00037 -0.00100 -0.00137 1.91871 A11 1.92008 -0.00025 -0.00037 -0.00100 -0.00137 1.91871 A12 2.11660 0.00050 0.00185 0.00136 0.00320 2.11980 A13 1.54496 -0.00047 0.00119 -0.00298 -0.00179 1.54317 A14 1.54496 -0.00047 0.00119 -0.00298 -0.00179 1.54317 D1 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D2 -1.95373 0.00012 0.00095 0.00004 0.00099 -1.95274 D3 1.95397 -0.00013 -0.00095 -0.00005 -0.00100 1.95297 D4 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D5 1.95370 -0.00012 -0.00095 -0.00004 -0.00099 1.95271 D6 -1.95399 0.00013 0.00096 0.00006 0.00101 -1.95298 D7 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D8 1.95375 -0.00012 -0.00095 -0.00005 -0.00100 1.95275 D9 -1.95394 0.00012 0.00095 0.00005 0.00100 -1.95294 D10 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D11 -1.95379 0.00013 0.00096 0.00006 0.00101 -1.95278 D12 1.95391 -0.00012 -0.00095 -0.00004 -0.00099 1.95292 Item Value Threshold Converged? Maximum Force 0.000502 0.000450 NO RMS Force 0.000254 0.000300 YES Maximum Displacement 0.003963 0.001800 NO RMS Displacement 0.002697 0.001200 NO Predicted change in Energy=-6.425585D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.819935 2.477692 -0.147772 2 13 0 0.635254 4.933239 -0.148011 3 35 0 0.669838 2.443485 -0.147857 4 35 0 -1.854516 4.967442 -0.148178 5 17 0 -2.543594 1.754106 1.678635 6 17 0 -2.543841 1.753470 -1.973825 7 17 0 1.358913 5.657310 1.678200 8 17 0 1.359154 5.656977 -1.974262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.472415 0.000000 3 Br 2.490008 2.489994 0.000000 4 Br 2.489990 2.490006 3.569695 0.000000 5 Cl 2.093567 4.852690 3.759982 3.760000 0.000000 6 Cl 2.093563 4.852955 3.760055 3.760022 3.652460 7 Cl 4.852754 2.093563 3.760051 3.760014 5.519472 8 Cl 4.852888 2.093566 3.759979 3.760016 6.618723 6 7 8 6 Cl 0.000000 7 Cl 6.618817 0.000000 8 Cl 5.520030 3.652462 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 1.736207 0.000023 0.000005 2 13 0 -1.736208 0.000019 -0.000004 3 35 0 -0.000006 -0.000456 -1.784850 4 35 0 0.000006 0.000247 1.784846 5 17 0 2.759687 1.826362 -0.000389 6 17 0 2.760065 -1.826098 0.000383 7 17 0 -2.759785 1.826299 -0.000314 8 17 0 -2.759965 -1.826163 0.000327 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5213757 0.2982314 0.2919741 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 749.5643360293 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.09D-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= 1.000000 -0.000008 0.000000 0.000002 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.40630273 A.U. after 7 cycles NFock= 7 Conv=0.53D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000022490 -0.000023719 0.000001646 2 13 0.000022685 0.000023168 -0.000001913 3 35 0.000012072 -0.000012715 0.000000341 4 35 -0.000012416 0.000013259 0.000000103 5 17 0.000120698 0.000121023 0.000043787 6 17 0.000121570 0.000121264 -0.000044545 7 17 -0.000120962 -0.000121649 0.000044432 8 17 -0.000121157 -0.000120632 -0.000043851 ------------------------------------------------------------------- Cartesian Forces: Max 0.000121649 RMS 0.000073007 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000329687 RMS 0.000150626 Search for a local minimum. Step number 11 out of a maximum of 50 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 7 8 9 10 11 DE= -8.83D-06 DEPred=-6.43D-06 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 1.05D-02 DXNew= 1.9257D+00 3.1641D-02 Trust test= 1.37D+00 RLast= 1.05D-02 DXMaxT set to 1.15D+00 ITU= 1 1 1 1 1 0 0 0 0 1 0 Eigenvalues --- 0.05289 0.10549 0.11574 0.14156 0.16795 Eigenvalues --- 0.17088 0.17088 0.17088 0.18972 0.18973 Eigenvalues --- 0.18973 0.18973 0.20385 0.20741 0.22363 Eigenvalues --- 1.21355 1.24494 1.32998 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 RFO step: Lambda=-2.10624258D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.56378 -0.56378 Iteration 1 RMS(Cart)= 0.00312499 RMS(Int)= 0.00000209 Iteration 2 RMS(Cart)= 0.00000243 RMS(Int)= 0.00000055 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.70543 -0.00010 0.00202 -0.00135 0.00067 4.70610 R2 4.70540 -0.00010 0.00202 -0.00135 0.00067 4.70607 R3 3.95627 -0.00005 0.00054 -0.00044 0.00011 3.95637 R4 3.95626 -0.00005 0.00055 -0.00044 0.00011 3.95637 R5 4.70541 -0.00010 0.00202 -0.00135 0.00067 4.70608 R6 4.70543 -0.00010 0.00202 -0.00135 0.00067 4.70610 R7 3.95626 -0.00005 0.00055 -0.00044 0.00011 3.95637 R8 3.95627 -0.00005 0.00054 -0.00044 0.00011 3.95637 A1 1.59842 0.00025 0.00101 0.00060 0.00161 1.60003 A2 1.91868 -0.00015 -0.00077 -0.00061 -0.00138 1.91730 A3 1.91874 -0.00015 -0.00078 -0.00063 -0.00140 1.91733 A4 1.91870 -0.00015 -0.00077 -0.00062 -0.00139 1.91731 A5 1.91872 -0.00015 -0.00077 -0.00062 -0.00139 1.91733 A6 2.11980 0.00033 0.00181 0.00157 0.00338 2.12317 A7 1.59842 0.00025 0.00101 0.00060 0.00161 1.60003 A8 1.91874 -0.00015 -0.00078 -0.00063 -0.00140 1.91734 A9 1.91869 -0.00015 -0.00077 -0.00061 -0.00138 1.91731 A10 1.91871 -0.00015 -0.00077 -0.00062 -0.00139 1.91732 A11 1.91871 -0.00015 -0.00077 -0.00062 -0.00139 1.91732 A12 2.11980 0.00033 0.00181 0.00157 0.00337 2.12318 A13 1.54317 -0.00025 -0.00101 -0.00060 -0.00161 1.54156 A14 1.54317 -0.00025 -0.00101 -0.00060 -0.00161 1.54156 D1 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D2 -1.95274 0.00009 0.00056 0.00053 0.00109 -1.95164 D3 1.95297 -0.00009 -0.00057 -0.00054 -0.00111 1.95187 D4 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D5 1.95271 -0.00009 -0.00056 -0.00053 -0.00108 1.95163 D6 -1.95298 0.00009 0.00057 0.00054 0.00111 -1.95187 D7 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D8 1.95275 -0.00009 -0.00056 -0.00053 -0.00110 1.95165 D9 -1.95294 0.00009 0.00056 0.00053 0.00110 -1.95185 D10 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D11 -1.95278 0.00009 0.00057 0.00054 0.00111 -1.95167 D12 1.95292 -0.00009 -0.00056 -0.00053 -0.00109 1.95184 Item Value Threshold Converged? Maximum Force 0.000330 0.000450 YES RMS Force 0.000151 0.000300 YES Maximum Displacement 0.005707 0.001800 NO RMS Displacement 0.003126 0.001200 NO Predicted change in Energy=-3.026888D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.819093 2.478534 -0.147763 2 13 0 0.634411 4.932397 -0.148019 3 35 0 0.671006 2.442317 -0.147852 4 35 0 -1.855686 4.968610 -0.148176 5 17 0 -2.540608 1.757110 1.680411 6 17 0 -2.540821 1.756472 -1.975599 7 17 0 1.355917 5.654293 1.679970 8 17 0 1.356146 5.653987 -1.976041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.470032 0.000000 3 Br 2.490362 2.490349 0.000000 4 Br 2.490345 2.490360 3.573000 0.000000 5 Cl 2.093623 4.848335 3.758526 3.758535 0.000000 6 Cl 2.093621 4.848571 3.758573 3.758552 3.656010 7 Cl 4.848375 2.093621 3.758567 3.758546 5.510984 8 Cl 4.848530 2.093623 3.758525 3.758550 6.613621 6 7 8 6 Cl 0.000000 7 Cl 6.613679 0.000000 8 Cl 5.511531 3.656011 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 1.735016 0.000022 0.000005 2 13 0 -1.735017 0.000019 -0.000003 3 35 0 -0.000006 -0.000324 -1.786501 4 35 0 0.000006 0.000120 1.786499 5 17 0 2.755461 1.828122 -0.000247 6 17 0 2.755796 -1.827887 0.000239 7 17 0 -2.755523 1.828083 -0.000197 8 17 0 -2.755735 -1.827928 0.000210 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5203887 0.2986883 0.2924080 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 749.7372728276 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.06D-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 -0.000036 0.000000 0.000003 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.40630672 A.U. after 7 cycles NFock= 7 Conv=0.36D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000041801 0.000040605 0.000000965 2 13 -0.000041526 -0.000041138 -0.000001230 3 35 -0.000106033 0.000105368 0.000000276 4 35 0.000105733 -0.000104849 0.000000152 5 17 0.000066451 0.000066645 -0.000032011 6 17 0.000067022 0.000066851 0.000031518 7 17 -0.000066653 -0.000067043 -0.000031615 8 17 -0.000066794 -0.000066441 0.000031945 ------------------------------------------------------------------- Cartesian Forces: Max 0.000106033 RMS 0.000061578 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000140122 RMS 0.000075723 Search for a local minimum. Step number 12 out of a maximum of 50 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 7 8 9 10 11 12 DE= -3.99D-06 DEPred=-3.03D-06 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 7.76D-03 DXNew= 1.9257D+00 2.3266D-02 Trust test= 1.32D+00 RLast= 7.76D-03 DXMaxT set to 1.15D+00 ITU= 1 1 1 1 1 1 0 0 0 0 1 0 Eigenvalues --- 0.05409 0.08575 0.11574 0.13131 0.16794 Eigenvalues --- 0.17088 0.17088 0.17088 0.18980 0.18980 Eigenvalues --- 0.18980 0.18980 0.20209 0.20384 0.20742 Eigenvalues --- 1.21338 1.24521 1.32998 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 RFO step: Lambda=-6.07422586D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.27817 -1.98810 0.70993 Iteration 1 RMS(Cart)= 0.00237126 RMS(Int)= 0.00000069 Iteration 2 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.70610 -0.00014 -0.00168 -0.00024 -0.00192 4.70418 R2 4.70607 -0.00014 -0.00168 -0.00023 -0.00192 4.70415 R3 3.95637 -0.00007 -0.00055 0.00020 -0.00035 3.95602 R4 3.95637 -0.00007 -0.00055 0.00020 -0.00035 3.95602 R5 4.70608 -0.00014 -0.00168 -0.00023 -0.00192 4.70416 R6 4.70610 -0.00014 -0.00168 -0.00023 -0.00192 4.70418 R7 3.95637 -0.00007 -0.00055 0.00020 -0.00035 3.95602 R8 3.95637 -0.00007 -0.00055 0.00020 -0.00035 3.95602 A1 1.60003 0.00008 0.00079 0.00019 0.00098 1.60101 A2 1.91730 -0.00006 -0.00080 0.00002 -0.00078 1.91652 A3 1.91733 -0.00006 -0.00081 0.00001 -0.00080 1.91654 A4 1.91731 -0.00006 -0.00080 0.00002 -0.00079 1.91653 A5 1.91733 -0.00006 -0.00081 0.00002 -0.00079 1.91654 A6 2.12317 0.00013 0.00204 -0.00016 0.00188 2.12506 A7 1.60003 0.00008 0.00079 0.00019 0.00098 1.60101 A8 1.91734 -0.00006 -0.00081 0.00001 -0.00080 1.91654 A9 1.91731 -0.00006 -0.00080 0.00002 -0.00078 1.91653 A10 1.91732 -0.00006 -0.00081 0.00002 -0.00079 1.91652 A11 1.91732 -0.00006 -0.00080 0.00002 -0.00079 1.91653 A12 2.12318 0.00013 0.00204 -0.00016 0.00188 2.12506 A13 1.54156 -0.00008 -0.00079 -0.00019 -0.00098 1.54058 A14 1.54156 -0.00008 -0.00079 -0.00019 -0.00098 1.54058 D1 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D2 -1.95164 0.00004 0.00069 -0.00010 0.00059 -1.95105 D3 1.95187 -0.00004 -0.00070 0.00009 -0.00061 1.95126 D4 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D5 1.95163 -0.00004 -0.00068 0.00010 -0.00059 1.95104 D6 -1.95187 0.00004 0.00071 -0.00009 0.00061 -1.95126 D7 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D8 1.95165 -0.00004 -0.00069 0.00009 -0.00060 1.95105 D9 -1.95185 0.00004 0.00069 -0.00009 0.00060 -1.95125 D10 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D11 -1.95167 0.00004 0.00070 -0.00009 0.00061 -1.95106 D12 1.95184 -0.00004 -0.00069 0.00010 -0.00059 1.95124 Item Value Threshold Converged? Maximum Force 0.000140 0.000450 YES RMS Force 0.000076 0.000300 YES Maximum Displacement 0.004561 0.001800 NO RMS Displacement 0.002371 0.001200 NO Predicted change in Energy=-8.143596D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.817977 2.479650 -0.147755 2 13 0 0.633294 4.931281 -0.148027 3 35 0 0.671089 2.442234 -0.147847 4 35 0 -1.855769 4.968694 -0.148174 5 17 0 -2.538227 1.759506 1.681210 6 17 0 -2.538408 1.758870 -1.976397 7 17 0 1.353526 5.651884 1.680763 8 17 0 1.353743 5.651601 -1.976844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.466875 0.000000 3 Br 2.489347 2.489334 0.000000 4 Br 2.489330 2.489345 3.573236 0.000000 5 Cl 2.093438 4.844049 3.756497 3.756498 0.000000 6 Cl 2.093436 4.844256 3.756521 3.756509 3.657607 7 Cl 4.844066 2.093437 3.756513 3.756506 5.504211 8 Cl 4.844238 2.093437 3.756499 3.756510 6.608872 6 7 8 6 Cl 0.000000 7 Cl 6.608897 0.000000 8 Cl 5.504742 3.657607 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 1.733437 0.000021 0.000005 2 13 0 -1.733438 0.000019 -0.000003 3 35 0 -0.000006 -0.000169 -1.786619 4 35 0 0.000006 -0.000029 1.786617 5 17 0 2.752092 1.828907 -0.000083 6 17 0 2.752385 -1.828700 0.000074 7 17 0 -2.752120 1.828889 -0.000057 8 17 0 -2.752358 -1.828718 0.000068 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5201344 0.2991301 0.2928894 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 750.0351929232 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.03D-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 -0.000042 0.000000 0.000003 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.40630798 A.U. after 7 cycles NFock= 7 Conv=0.31D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000002222 0.000001075 0.000000350 2 13 -0.000001945 -0.000001566 -0.000000630 3 35 -0.000004314 0.000003694 0.000000224 4 35 0.000004055 -0.000003227 0.000000175 5 17 -0.000000470 -0.000000372 0.000001181 6 17 -0.000000179 -0.000000247 -0.000001417 7 17 0.000000355 0.000000219 0.000001359 8 17 0.000000277 0.000000424 -0.000001242 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004314 RMS 0.000001823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002949 RMS 0.000001428 Search for a local minimum. Step number 13 out of a maximum of 50 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 7 8 9 10 11 12 13 DE= -1.26D-06 DEPred=-8.14D-07 R= 1.55D+00 TightC=F SS= 1.41D+00 RLast= 5.83D-03 DXNew= 1.9257D+00 1.7487D-02 Trust test= 1.55D+00 RLast= 5.83D-03 DXMaxT set to 1.15D+00 ITU= 1 1 1 1 1 1 1 0 0 0 0 1 0 Eigenvalues --- 0.05540 0.07106 0.11574 0.12573 0.16793 Eigenvalues --- 0.17088 0.17088 0.17088 0.18985 0.18985 Eigenvalues --- 0.18985 0.18985 0.19054 0.20383 0.20742 Eigenvalues --- 1.21317 1.24530 1.32998 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.01035 -0.01931 0.00895 0.00002 Iteration 1 RMS(Cart)= 0.00001445 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 4.70418 0.00000 -0.00003 0.00000 -0.00003 4.70415 R2 4.70415 0.00000 -0.00003 0.00000 -0.00003 4.70412 R3 3.95602 0.00000 0.00000 0.00001 0.00001 3.95603 R4 3.95602 0.00000 0.00000 0.00001 0.00001 3.95603 R5 4.70416 0.00000 -0.00003 0.00000 -0.00003 4.70413 R6 4.70418 0.00000 -0.00003 0.00000 -0.00003 4.70415 R7 3.95602 0.00000 0.00000 0.00001 0.00001 3.95603 R8 3.95602 0.00000 0.00000 0.00001 0.00001 3.95603 A1 1.60101 0.00000 0.00000 -0.00002 -0.00002 1.60099 A2 1.91652 0.00000 0.00000 0.00000 0.00000 1.91652 A3 1.91654 0.00000 0.00000 0.00000 0.00000 1.91654 A4 1.91653 0.00000 0.00000 0.00000 0.00000 1.91653 A5 1.91654 0.00000 0.00000 0.00000 0.00000 1.91654 A6 2.12506 0.00000 -0.00001 0.00001 0.00000 2.12506 A7 1.60101 0.00000 0.00000 -0.00002 -0.00002 1.60099 A8 1.91654 0.00000 0.00000 0.00000 0.00000 1.91654 A9 1.91653 0.00000 0.00000 0.00000 0.00000 1.91653 A10 1.91652 0.00000 0.00000 0.00000 0.00000 1.91653 A11 1.91653 0.00000 0.00000 0.00000 0.00000 1.91653 A12 2.12506 0.00000 -0.00001 0.00001 0.00000 2.12506 A13 1.54058 0.00000 0.00000 0.00002 0.00002 1.54060 A14 1.54058 0.00000 0.00000 0.00002 0.00002 1.54060 D1 0.00010 0.00000 0.00000 0.00000 0.00000 0.00009 D2 -1.95105 0.00000 0.00000 0.00001 0.00000 -1.95105 D3 1.95126 0.00000 0.00000 -0.00001 -0.00001 1.95125 D4 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00009 D5 1.95104 0.00000 0.00000 -0.00001 0.00000 1.95104 D6 -1.95126 0.00000 0.00000 0.00001 0.00001 -1.95125 D7 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00009 D8 1.95105 0.00000 0.00000 -0.00001 0.00000 1.95105 D9 -1.95125 0.00000 0.00000 0.00001 0.00001 -1.95124 D10 0.00010 0.00000 0.00000 0.00000 0.00000 0.00009 D11 -1.95106 0.00000 0.00000 0.00001 0.00000 -1.95106 D12 1.95124 0.00000 0.00000 -0.00001 0.00000 1.95124 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000038 0.001800 YES RMS Displacement 0.000014 0.001200 YES Predicted change in Energy=-2.660933D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.4893 -DE/DX = 0.0 ! ! R2 R(1,4) 2.4893 -DE/DX = 0.0 ! ! R3 R(1,5) 2.0934 -DE/DX = 0.0 ! ! R4 R(1,6) 2.0934 -DE/DX = 0.0 ! ! R5 R(2,3) 2.4893 -DE/DX = 0.0 ! ! R6 R(2,4) 2.4893 -DE/DX = 0.0 ! ! R7 R(2,7) 2.0934 -DE/DX = 0.0 ! ! R8 R(2,8) 2.0934 -DE/DX = 0.0 ! ! A1 A(3,1,4) 91.7311 -DE/DX = 0.0 ! ! A2 A(3,1,5) 109.8083 -DE/DX = 0.0 ! ! A3 A(3,1,6) 109.8094 -DE/DX = 0.0 ! ! A4 A(4,1,5) 109.8089 -DE/DX = 0.0 ! ! A5 A(4,1,6) 109.8095 -DE/DX = 0.0 ! ! A6 A(5,1,6) 121.7569 -DE/DX = 0.0 ! ! A7 A(3,2,4) 91.7311 -DE/DX = 0.0 ! ! A8 A(3,2,7) 109.8095 -DE/DX = 0.0 ! ! A9 A(3,2,8) 109.8089 -DE/DX = 0.0 ! ! A10 A(4,2,7) 109.8088 -DE/DX = 0.0 ! ! A11 A(4,2,8) 109.8089 -DE/DX = 0.0 ! ! A12 A(7,2,8) 121.7569 -DE/DX = 0.0 ! ! A13 A(1,3,2) 88.2688 -DE/DX = 0.0 ! ! A14 A(1,4,2) 88.269 -DE/DX = 0.0 ! ! D1 D(4,1,3,2) 0.0055 -DE/DX = 0.0 ! ! D2 D(5,1,3,2) -111.7871 -DE/DX = 0.0 ! ! D3 D(6,1,3,2) 111.7988 -DE/DX = 0.0 ! ! D4 D(3,1,4,2) -0.0055 -DE/DX = 0.0 ! ! D5 D(5,1,4,2) 111.7865 -DE/DX = 0.0 ! ! D6 D(6,1,4,2) -111.7987 -DE/DX = 0.0 ! ! D7 D(4,2,3,1) -0.0055 -DE/DX = 0.0 ! ! D8 D(7,2,3,1) 111.7871 -DE/DX = 0.0 ! ! D9 D(8,2,3,1) -111.7981 -DE/DX = 0.0 ! ! D10 D(3,2,4,1) 0.0055 -DE/DX = 0.0 ! ! D11 D(7,2,4,1) -111.7877 -DE/DX = 0.0 ! ! D12 D(8,2,4,1) 111.7981 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.817977 2.479650 -0.147755 2 13 0 0.633294 4.931281 -0.148027 3 35 0 0.671089 2.442234 -0.147847 4 35 0 -1.855769 4.968694 -0.148174 5 17 0 -2.538227 1.759506 1.681210 6 17 0 -2.538408 1.758870 -1.976397 7 17 0 1.353526 5.651884 1.680763 8 17 0 1.353743 5.651601 -1.976844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.466875 0.000000 3 Br 2.489347 2.489334 0.000000 4 Br 2.489330 2.489345 3.573236 0.000000 5 Cl 2.093438 4.844049 3.756497 3.756498 0.000000 6 Cl 2.093436 4.844256 3.756521 3.756509 3.657607 7 Cl 4.844066 2.093437 3.756513 3.756506 5.504211 8 Cl 4.844238 2.093437 3.756499 3.756510 6.608872 6 7 8 6 Cl 0.000000 7 Cl 6.608897 0.000000 8 Cl 5.504742 3.657607 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 1.733437 0.000021 0.000005 2 13 0 -1.733438 0.000019 -0.000003 3 35 0 -0.000006 -0.000169 -1.786619 4 35 0 0.000006 -0.000029 1.786617 5 17 0 2.752092 1.828907 -0.000083 6 17 0 2.752385 -1.828700 0.000074 7 17 0 -2.752120 1.828889 -0.000057 8 17 0 -2.752358 -1.828718 0.000068 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5201344 0.2991301 0.2928894 ********************************************************************** 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 -- -101.53735-101.53735-101.53734-101.53734 -56.15906 Alpha occ. eigenvalues -- -56.15905 -9.47114 -9.47112 -9.47109 -9.47109 Alpha occ. eigenvalues -- -7.23077 -7.23077 -7.23075 -7.23075 -7.22607 Alpha occ. eigenvalues -- -7.22606 -7.22604 -7.22604 -7.22588 -7.22586 Alpha occ. eigenvalues -- -7.22586 -7.22585 -4.24814 -4.24814 -2.80225 Alpha occ. eigenvalues -- -2.80225 -2.80142 -2.80142 -2.79925 -2.79924 Alpha occ. eigenvalues -- -0.85443 -0.84201 -0.83147 -0.83135 -0.83025 Alpha occ. eigenvalues -- -0.82359 -0.49395 -0.48451 -0.43058 -0.42575 Alpha occ. eigenvalues -- -0.41812 -0.40560 -0.40316 -0.38052 -0.37062 Alpha occ. eigenvalues -- -0.36916 -0.35835 -0.35661 -0.35471 -0.34942 Alpha occ. eigenvalues -- -0.34690 -0.34239 -0.33788 -0.33500 Alpha virt. eigenvalues -- -0.06866 -0.06246 -0.03018 0.01473 0.01665 Alpha virt. eigenvalues -- 0.02758 0.02921 0.04715 0.08945 0.11972 Alpha virt. eigenvalues -- 0.13535 0.14951 0.16251 0.17930 0.18188 Alpha virt. eigenvalues -- 0.21437 0.32016 0.32839 0.32972 0.33800 Alpha virt. eigenvalues -- 0.34030 0.34116 0.34780 0.41248 0.43199 Alpha virt. eigenvalues -- 0.43428 0.43574 0.45081 0.45510 0.46125 Alpha virt. eigenvalues -- 0.48467 0.50128 0.50686 0.53934 0.55140 Alpha virt. eigenvalues -- 0.55991 0.57300 0.59706 0.60593 0.61070 Alpha virt. eigenvalues -- 0.61897 0.62566 0.62891 0.64005 0.67435 Alpha virt. eigenvalues -- 0.68135 0.68425 0.79571 0.84946 0.85002 Alpha virt. eigenvalues -- 0.85079 0.85220 0.85303 0.85404 0.85560 Alpha virt. eigenvalues -- 0.86536 0.89334 0.90278 0.91714 0.92673 Alpha virt. eigenvalues -- 0.94964 0.95382 0.98987 1.01984 1.20468 Alpha virt. eigenvalues -- 1.21262 1.27168 1.27697 19.05611 19.81313 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.303505 -0.036929 0.213342 0.213347 0.412330 0.412332 2 Al -0.036929 11.303505 0.213346 0.213342 -0.004220 -0.004220 3 Br 0.213342 0.213346 6.815837 -0.047320 -0.017820 -0.017819 4 Br 0.213347 0.213342 -0.047320 6.815834 -0.017820 -0.017819 5 Cl 0.412330 -0.004220 -0.017820 -0.017820 16.828080 -0.017302 6 Cl 0.412332 -0.004220 -0.017819 -0.017819 -0.017302 16.828074 7 Cl -0.004220 0.412330 -0.017819 -0.017820 0.000048 -0.000001 8 Cl -0.004220 0.412331 -0.017820 -0.017819 -0.000001 0.000047 7 8 1 Al -0.004220 -0.004220 2 Al 0.412330 0.412331 3 Br -0.017819 -0.017820 4 Br -0.017820 -0.017819 5 Cl 0.000048 -0.000001 6 Cl -0.000001 0.000047 7 Cl 16.828077 -0.017302 8 Cl -0.017302 16.828077 Mulliken charges: 1 1 Al 0.490514 2 Al 0.490515 3 Br -0.123928 4 Br -0.123926 5 Cl -0.183295 6 Cl -0.183293 7 Cl -0.183293 8 Cl -0.183294 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.490514 2 Al 0.490515 3 Br -0.123928 4 Br -0.123926 5 Cl -0.183295 6 Cl -0.183293 7 Cl -0.183293 8 Cl -0.183294 Electronic spatial extent (au): = 3338.5064 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0002 Z= 0.0000 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -115.7039 YY= -114.1682 ZZ= -104.1858 XY= -0.0001 XZ= 0.0001 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3513 YY= -2.8156 ZZ= 7.1669 XY= -0.0001 XZ= 0.0001 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0082 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0013 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.0023 YYZ= 0.0000 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2991.1819 YYYY= -1154.9765 ZZZZ= -708.5741 XXXY= -0.0006 XXXZ= 0.0013 YYYX= -0.0007 YYYZ= 0.0076 ZZZX= 0.0006 ZZZY= 0.0092 XXYY= -710.1742 XXZZ= -580.3110 YYZZ= -317.4716 XXYZ= 0.0050 YYXZ= 0.0001 ZZXY= -0.0001 N-N= 7.500351929232D+02 E-N=-7.084745531248D+03 KE= 2.329846335308D+03 1\1\GINC-CX1-15-34-1\FOpt\RB3LYP\Gen\Al2Br2Cl4\SCAN-USER-1\02-Mar-2014 \0\\# freq b3lyp/gen geom=connectivity gfinput opt=maxcycle=50 pseudo= read\\Isomer1frequency\\0,1\Al,-1.8179766557,2.479650168,-0.147755236\ Al,0.6332944757,4.9312809848,-0.148026839\Br,0.6710891415,2.4422337031 ,-0.1478467655\Br,-1.8557694234,4.968693674,-0.1481740036\Cl,-2.538226 5325,1.7595064478,1.6812100522\Cl,-2.5384076736,1.758870431,-1.9763967 866\Cl,1.3535263674,5.651883835,1.6807634683\Cl,1.3537431206,5.6516008 464,-1.9768436498\\Version=ES64L-G09RevD.01\State=1-A\HF=-2352.406308\ RMSD=3.146e-09\RMSF=1.823e-06\Dipole=-0.0000017,0.0000064,-0.0000776\Q uadrupole=1.04736,1.0459562,-2.0933161,-4.281741,0.0006024,-0.0003666\ PG=C01 [X(Al2Br2Cl4)]\\@ "PERFECTION IS NOT AN ACCIDENT" -- EAGLE ELECTRIC MANUFACTURING CO.,INC. NY Job cpu time: 0 days 0 hours 9 minutes 15.1 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 2 12:13:03 2014. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------------ #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ChkBas Freq ------------------------------------------------------------------ 1/6=50,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=7,6=2,11=2,14=-4,16=1,17=8,24=10,25=1,30=1,67=1,70=2,71=2,74=-5,82=7,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/6=50,10=4,30=1/3; 99//99; Structure from the checkpoint file: "chk.chk" ---------------- Isomer1frequency ---------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. Al,0,-1.8179766557,2.479650168,-0.147755236 Al,0,0.6332944757,4.9312809848,-0.148026839 Br,0,0.6710891415,2.4422337031,-0.1478467655 Br,0,-1.8557694234,4.968693674,-0.1481740036 Cl,0,-2.5382265325,1.7595064478,1.6812100522 Cl,0,-2.5384076736,1.758870431,-1.9763967866 Cl,0,1.3535263674,5.651883835,1.6807634683 Cl,0,1.3537431206,5.6516008464,-1.9768436498 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.4893 calculate D2E/DX2 analytically ! ! R2 R(1,4) 2.4893 calculate D2E/DX2 analytically ! ! R3 R(1,5) 2.0934 calculate D2E/DX2 analytically ! ! R4 R(1,6) 2.0934 calculate D2E/DX2 analytically ! ! R5 R(2,3) 2.4893 calculate D2E/DX2 analytically ! ! R6 R(2,4) 2.4893 calculate D2E/DX2 analytically ! ! R7 R(2,7) 2.0934 calculate D2E/DX2 analytically ! ! R8 R(2,8) 2.0934 calculate D2E/DX2 analytically ! ! A1 A(3,1,4) 91.7311 calculate D2E/DX2 analytically ! ! A2 A(3,1,5) 109.8083 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 109.8094 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 109.8089 calculate D2E/DX2 analytically ! ! A5 A(4,1,6) 109.8095 calculate D2E/DX2 analytically ! ! A6 A(5,1,6) 121.7569 calculate D2E/DX2 analytically ! ! A7 A(3,2,4) 91.7311 calculate D2E/DX2 analytically ! ! A8 A(3,2,7) 109.8095 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 109.8089 calculate D2E/DX2 analytically ! ! A10 A(4,2,7) 109.8088 calculate D2E/DX2 analytically ! ! A11 A(4,2,8) 109.8089 calculate D2E/DX2 analytically ! ! A12 A(7,2,8) 121.7569 calculate D2E/DX2 analytically ! ! A13 A(1,3,2) 88.2688 calculate D2E/DX2 analytically ! ! A14 A(1,4,2) 88.269 calculate D2E/DX2 analytically ! ! D1 D(4,1,3,2) 0.0055 calculate D2E/DX2 analytically ! ! D2 D(5,1,3,2) -111.7871 calculate D2E/DX2 analytically ! ! D3 D(6,1,3,2) 111.7988 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,2) -0.0055 calculate D2E/DX2 analytically ! ! D5 D(5,1,4,2) 111.7865 calculate D2E/DX2 analytically ! ! D6 D(6,1,4,2) -111.7987 calculate D2E/DX2 analytically ! ! D7 D(4,2,3,1) -0.0055 calculate D2E/DX2 analytically ! ! D8 D(7,2,3,1) 111.7871 calculate D2E/DX2 analytically ! ! D9 D(8,2,3,1) -111.7981 calculate D2E/DX2 analytically ! ! D10 D(3,2,4,1) 0.0055 calculate D2E/DX2 analytically ! ! D11 D(7,2,4,1) -111.7877 calculate D2E/DX2 analytically ! ! D12 D(8,2,4,1) 111.7981 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.817977 2.479650 -0.147755 2 13 0 0.633294 4.931281 -0.148027 3 35 0 0.671089 2.442234 -0.147847 4 35 0 -1.855769 4.968694 -0.148174 5 17 0 -2.538227 1.759506 1.681210 6 17 0 -2.538408 1.758870 -1.976397 7 17 0 1.353526 5.651884 1.680763 8 17 0 1.353743 5.651601 -1.976844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.466875 0.000000 3 Br 2.489347 2.489334 0.000000 4 Br 2.489330 2.489345 3.573236 0.000000 5 Cl 2.093438 4.844049 3.756497 3.756498 0.000000 6 Cl 2.093436 4.844256 3.756521 3.756509 3.657607 7 Cl 4.844066 2.093437 3.756513 3.756506 5.504211 8 Cl 4.844238 2.093437 3.756499 3.756510 6.608872 6 7 8 6 Cl 0.000000 7 Cl 6.608897 0.000000 8 Cl 5.504742 3.657607 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 1.733437 0.000021 0.000005 2 13 0 -1.733438 0.000019 -0.000003 3 35 0 -0.000006 -0.000169 -1.786619 4 35 0 0.000006 -0.000029 1.786617 5 17 0 2.752092 1.828907 -0.000083 6 17 0 2.752385 -1.828700 0.000074 7 17 0 -2.752120 1.828889 -0.000057 8 17 0 -2.752358 -1.828718 0.000068 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5201344 0.2991301 0.2928894 Basis read from chk: "chk.chk" (5D, 7F) Pseudo-potential data read from chk file. AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 3 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 4 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 8 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 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 750.0351929232 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.03D-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 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.40630798 A.U. after 1 cycles NFock= 1 Conv=0.52D-09 -V/T= 2.0097 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 124 NBasis= 124 NAE= 54 NBE= 54 NFC= 0 NFV= 0 NROrb= 124 NOA= 54 NOB= 54 NVA= 70 NVB= 70 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 6 Len= 172 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=31161973. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 1.40D-14 3.70D-09 XBig12= 9.52D+01 3.63D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 1.40D-14 3.70D-09 XBig12= 1.06D+01 8.10D-01. 24 vectors produced by pass 2 Test12= 1.40D-14 3.70D-09 XBig12= 9.49D-02 9.83D-02. 24 vectors produced by pass 3 Test12= 1.40D-14 3.70D-09 XBig12= 1.09D-03 8.30D-03. 24 vectors produced by pass 4 Test12= 1.40D-14 3.70D-09 XBig12= 2.33D-06 4.15D-04. 23 vectors produced by pass 5 Test12= 1.40D-14 3.70D-09 XBig12= 2.83D-09 1.42D-05. 6 vectors produced by pass 6 Test12= 1.40D-14 3.70D-09 XBig12= 3.43D-12 4.27D-07. 2 vectors produced by pass 7 Test12= 1.40D-14 3.70D-09 XBig12= 4.69D-15 1.60D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 151 with 27 vectors. Isotropic polarizability for W= 0.000000 107.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** 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 -- -101.53735-101.53735-101.53734-101.53734 -56.15906 Alpha occ. eigenvalues -- -56.15905 -9.47114 -9.47112 -9.47109 -9.47109 Alpha occ. eigenvalues -- -7.23077 -7.23077 -7.23075 -7.23075 -7.22607 Alpha occ. eigenvalues -- -7.22606 -7.22604 -7.22604 -7.22588 -7.22586 Alpha occ. eigenvalues -- -7.22586 -7.22585 -4.24814 -4.24814 -2.80225 Alpha occ. eigenvalues -- -2.80225 -2.80142 -2.80142 -2.79925 -2.79924 Alpha occ. eigenvalues -- -0.85443 -0.84201 -0.83147 -0.83135 -0.83025 Alpha occ. eigenvalues -- -0.82359 -0.49395 -0.48451 -0.43058 -0.42575 Alpha occ. eigenvalues -- -0.41812 -0.40560 -0.40316 -0.38052 -0.37062 Alpha occ. eigenvalues -- -0.36916 -0.35835 -0.35661 -0.35471 -0.34942 Alpha occ. eigenvalues -- -0.34690 -0.34239 -0.33788 -0.33500 Alpha virt. eigenvalues -- -0.06866 -0.06246 -0.03018 0.01473 0.01665 Alpha virt. eigenvalues -- 0.02758 0.02921 0.04715 0.08945 0.11972 Alpha virt. eigenvalues -- 0.13535 0.14951 0.16251 0.17930 0.18188 Alpha virt. eigenvalues -- 0.21437 0.32016 0.32839 0.32972 0.33800 Alpha virt. eigenvalues -- 0.34030 0.34116 0.34780 0.41248 0.43199 Alpha virt. eigenvalues -- 0.43428 0.43574 0.45081 0.45510 0.46125 Alpha virt. eigenvalues -- 0.48467 0.50128 0.50686 0.53934 0.55140 Alpha virt. eigenvalues -- 0.55991 0.57300 0.59706 0.60593 0.61070 Alpha virt. eigenvalues -- 0.61897 0.62566 0.62891 0.64005 0.67435 Alpha virt. eigenvalues -- 0.68135 0.68425 0.79571 0.84946 0.85002 Alpha virt. eigenvalues -- 0.85079 0.85220 0.85303 0.85404 0.85560 Alpha virt. eigenvalues -- 0.86536 0.89334 0.90278 0.91714 0.92673 Alpha virt. eigenvalues -- 0.94964 0.95382 0.98987 1.01984 1.20468 Alpha virt. eigenvalues -- 1.21262 1.27168 1.27697 19.05611 19.81313 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.303505 -0.036929 0.213342 0.213347 0.412330 0.412332 2 Al -0.036929 11.303505 0.213346 0.213342 -0.004220 -0.004220 3 Br 0.213342 0.213346 6.815837 -0.047320 -0.017820 -0.017819 4 Br 0.213347 0.213342 -0.047320 6.815834 -0.017820 -0.017819 5 Cl 0.412330 -0.004220 -0.017820 -0.017820 16.828080 -0.017302 6 Cl 0.412332 -0.004220 -0.017819 -0.017819 -0.017302 16.828074 7 Cl -0.004220 0.412330 -0.017819 -0.017820 0.000048 -0.000001 8 Cl -0.004220 0.412331 -0.017820 -0.017819 -0.000001 0.000047 7 8 1 Al -0.004220 -0.004220 2 Al 0.412330 0.412331 3 Br -0.017819 -0.017820 4 Br -0.017820 -0.017819 5 Cl 0.000048 -0.000001 6 Cl -0.000001 0.000047 7 Cl 16.828077 -0.017302 8 Cl -0.017302 16.828077 Mulliken charges: 1 1 Al 0.490514 2 Al 0.490515 3 Br -0.123928 4 Br -0.123926 5 Cl -0.183295 6 Cl -0.183293 7 Cl -0.183293 8 Cl -0.183294 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.490514 2 Al 0.490515 3 Br -0.123928 4 Br -0.123926 5 Cl -0.183295 6 Cl -0.183293 7 Cl -0.183293 8 Cl -0.183294 APT charges: 1 1 Al 1.848090 2 Al 1.848090 3 Br -0.671990 4 Br -0.671989 5 Cl -0.588049 6 Cl -0.588052 7 Cl -0.588048 8 Cl -0.588052 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Al 1.848090 2 Al 1.848090 3 Br -0.671990 4 Br -0.671989 5 Cl -0.588049 6 Cl -0.588052 7 Cl -0.588048 8 Cl -0.588052 Electronic spatial extent (au): = 3338.5064 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0002 Z= 0.0000 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -115.7039 YY= -114.1682 ZZ= -104.1858 XY= -0.0001 XZ= 0.0001 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3513 YY= -2.8156 ZZ= 7.1669 XY= -0.0001 XZ= 0.0001 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0082 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0013 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.0023 YYZ= 0.0000 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2991.1819 YYYY= -1154.9765 ZZZZ= -708.5741 XXXY= -0.0006 XXXZ= 0.0013 YYYX= -0.0007 YYYZ= 0.0076 ZZZX= 0.0006 ZZZY= 0.0092 XXYY= -710.1742 XXZZ= -580.3110 YYZZ= -317.4716 XXYZ= 0.0050 YYXZ= 0.0001 ZZXY= -0.0001 N-N= 7.500351929232D+02 E-N=-7.084745531999D+03 KE= 2.329846335505D+03 Exact polarizability: 125.366 0.000 105.378 0.000 -0.001 90.439 Approx polarizability: 155.096 0.000 148.813 0.000 -0.001 133.315 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -5.1754 -5.0372 -3.1487 -0.0034 -0.0020 -0.0017 Low frequencies --- 14.8256 63.2702 86.0770 Diagonal vibrational polarizability: 102.8319340 75.5326785 47.7506253 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 14.8256 63.2702 86.0764 Red. masses -- 41.0115 34.9689 47.7803 Frc consts -- 0.0053 0.0825 0.2086 IR Inten -- 0.3441 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 13 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 35 0.00 0.26 0.00 0.00 0.00 0.00 0.00 0.38 0.00 4 35 0.00 0.26 0.00 0.00 0.00 0.00 0.00 -0.38 0.00 5 17 0.37 -0.27 0.00 0.00 0.00 0.50 0.00 0.00 -0.42 6 17 -0.37 -0.27 0.00 0.00 0.00 -0.50 0.00 0.00 0.42 7 17 -0.37 -0.27 0.00 0.00 0.00 -0.50 0.00 0.00 -0.42 8 17 0.37 -0.27 0.00 0.00 0.00 0.50 0.00 0.00 0.42 4 5 6 A A A Frequencies -- 86.8551 107.5752 111.0630 Red. masses -- 36.1705 44.4388 32.7369 Frc consts -- 0.1608 0.3030 0.2379 IR Inten -- 0.0000 4.5739 0.0000 Atom AN X Y Z X Y Z X Y Z 1 13 0.20 0.00 0.00 0.00 0.00 0.14 0.00 0.37 0.00 2 13 -0.20 0.00 0.00 0.00 0.00 0.14 0.00 -0.37 0.00 3 35 0.00 0.00 0.15 0.00 0.00 0.33 0.00 0.00 0.00 4 35 0.00 0.00 -0.15 0.00 0.00 0.33 0.00 0.00 0.00 5 17 0.45 -0.13 0.00 0.00 0.00 -0.43 0.39 0.17 0.00 6 17 0.45 0.13 0.00 0.00 0.00 -0.43 -0.39 0.17 0.00 7 17 -0.45 -0.13 0.00 0.00 0.00 -0.43 0.39 -0.17 0.00 8 17 -0.45 0.13 0.00 0.00 0.00 -0.43 -0.39 -0.17 0.00 7 8 9 A A A Frequencies -- 125.6548 134.8732 138.3631 Red. masses -- 40.8814 47.1327 39.3305 Frc consts -- 0.3803 0.5052 0.4436 IR Inten -- 8.1417 0.0000 7.0416 Atom AN X Y Z X Y Z X Y Z 1 13 0.14 0.00 0.00 0.00 0.00 0.30 0.00 -0.34 0.00 2 13 0.14 0.00 0.00 0.00 0.00 -0.30 0.00 -0.34 0.00 3 35 0.27 0.00 0.00 0.39 0.00 0.00 0.00 0.27 0.00 4 35 0.27 0.00 0.00 -0.39 0.00 0.00 0.00 0.27 0.00 5 17 -0.35 0.28 0.00 0.00 0.00 -0.36 -0.36 -0.17 0.00 6 17 -0.35 -0.28 0.00 0.00 0.00 -0.36 0.36 -0.17 0.00 7 17 -0.35 -0.28 0.00 0.00 0.00 0.36 0.36 -0.17 0.00 8 17 -0.35 0.28 0.00 0.00 0.00 0.36 -0.36 -0.17 0.00 10 11 12 A A A Frequencies -- 162.6516 196.8768 240.9899 Red. masses -- 53.6518 30.8914 36.9959 Frc consts -- 0.8363 0.7055 1.2659 IR Inten -- 0.0000 0.0000 99.7789 Atom AN X Y Z X Y Z X Y Z 1 13 0.29 0.00 0.00 0.00 0.00 0.68 0.47 0.00 0.00 2 13 -0.29 0.00 0.00 0.00 0.00 -0.68 0.47 0.00 0.00 3 35 0.00 0.00 0.48 -0.19 0.00 0.00 -0.25 0.00 0.00 4 35 0.00 0.00 -0.48 0.19 0.00 0.00 -0.25 0.00 0.00 5 17 -0.15 0.27 0.00 0.00 0.00 -0.02 0.10 0.31 0.00 6 17 -0.15 -0.27 0.00 0.00 0.00 -0.02 0.10 -0.31 0.00 7 17 0.15 0.27 0.00 0.00 0.00 0.02 0.10 -0.31 0.00 8 17 0.15 -0.27 0.00 0.00 0.00 0.02 0.10 0.31 0.00 13 14 15 A A A Frequencies -- 246.7394 341.2985 467.2328 Red. masses -- 36.5212 30.2302 30.5921 Frc consts -- 1.3100 2.0747 3.9348 IR Inten -- 0.0000 160.6478 346.5465 Atom AN X Y Z X Y Z X Y Z 1 13 0.45 0.00 0.00 0.00 0.00 0.68 0.53 0.00 0.00 2 13 -0.45 0.00 0.00 0.00 0.00 0.68 0.53 0.00 0.00 3 35 0.00 0.00 -0.23 0.00 0.00 -0.17 -0.03 0.00 0.00 4 35 0.00 0.00 0.23 0.00 0.00 -0.17 -0.03 0.00 0.00 5 17 0.11 0.34 0.00 0.00 0.00 -0.07 -0.17 -0.28 0.00 6 17 0.11 -0.34 0.00 0.00 0.00 -0.07 -0.17 0.28 0.00 7 17 -0.11 0.34 0.00 0.00 0.00 -0.07 -0.17 0.28 0.00 8 17 -0.11 -0.34 0.00 0.00 0.00 -0.07 -0.17 -0.28 0.00 16 17 18 A A A Frequencies -- 493.9136 608.1309 616.3447 Red. masses -- 30.0656 29.1543 29.0950 Frc consts -- 4.3214 6.3525 6.5120 IR Inten -- 0.0000 0.0000 331.8046 Atom AN X Y Z X Y Z X Y Z 1 13 0.56 0.00 0.00 0.00 0.60 0.00 0.00 0.61 0.00 2 13 -0.56 0.00 0.00 0.00 -0.60 0.00 0.00 0.61 0.00 3 35 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 -0.01 0.00 4 35 0.00 0.00 0.03 0.00 0.00 0.00 0.00 -0.01 0.00 5 17 -0.16 -0.26 0.00 -0.12 -0.23 0.00 -0.12 -0.23 0.00 6 17 -0.16 0.26 0.00 0.12 -0.23 0.00 0.12 -0.23 0.00 7 17 0.16 -0.26 0.00 -0.12 0.23 0.00 0.12 -0.23 0.00 8 17 0.16 0.26 0.00 0.12 0.23 0.00 -0.12 -0.23 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 13 and mass 26.98154 Atom 2 has atomic number 13 and mass 26.98154 Atom 3 has atomic number 35 and mass 78.91834 Atom 4 has atomic number 35 and mass 78.91834 Atom 5 has atomic number 17 and mass 34.96885 Atom 6 has atomic number 17 and mass 34.96885 Atom 7 has atomic number 17 and mass 34.96885 Atom 8 has atomic number 17 and mass 34.96885 Molecular mass: 351.67517 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 3469.759646033.298256161.85228 X 1.00000 0.00000 0.00000 Y 0.00000 0.00005 1.00000 Z 0.00000 1.00000 -0.00005 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02496 0.01436 0.01406 Rotational constants (GHZ): 0.52013 0.29913 0.29289 Zero-point vibrational energy 25377.2 (Joules/Mol) 6.06529 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 21.33 91.03 123.84 124.96 154.78 (Kelvin) 159.79 180.79 194.05 199.07 234.02 283.26 346.73 355.00 491.05 672.24 710.63 874.96 886.78 Zero-point correction= 0.009666 (Hartree/Particle) Thermal correction to Energy= 0.022526 Thermal correction to Enthalpy= 0.023470 Thermal correction to Gibbs Free Energy= -0.034846 Sum of electronic and zero-point Energies= -2352.396642 Sum of electronic and thermal Energies= -2352.383782 Sum of electronic and thermal Enthalpies= -2352.382838 Sum of electronic and thermal Free Energies= -2352.441154 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.135 36.951 122.736 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 33.222 Vibrational 12.358 30.989 46.047 Vibration 1 0.593 1.986 7.229 Vibration 2 0.597 1.972 4.353 Vibration 3 0.601 1.959 3.747 Vibration 4 0.601 1.958 3.730 Vibration 5 0.606 1.943 3.312 Vibration 6 0.607 1.940 3.250 Vibration 7 0.611 1.927 3.012 Vibration 8 0.613 1.919 2.875 Vibration 9 0.614 1.915 2.826 Vibration 10 0.623 1.888 2.519 Vibration 11 0.636 1.844 2.162 Vibration 12 0.658 1.778 1.796 Vibration 13 0.661 1.768 1.754 Vibration 14 0.721 1.593 1.206 Vibration 15 0.825 1.323 0.745 Vibration 16 0.850 1.264 0.674 Vibration 17 0.967 1.015 0.436 Vibration 18 0.976 0.997 0.422 Q Log10(Q) Ln(Q) Total Bot 0.106639D+17 16.027914 36.905636 Total V=0 0.297715D+21 20.473800 47.142667 Vib (Bot) 0.101185D+02 1.005117 2.314368 Vib (Bot) 1 0.139745D+02 1.145336 2.637234 Vib (Bot) 2 0.326255D+01 0.513557 1.182509 Vib (Bot) 3 0.239023D+01 0.378440 0.871390 Vib (Bot) 4 0.236849D+01 0.374472 0.862255 Vib (Bot) 5 0.190486D+01 0.279864 0.644411 Vib (Bot) 6 0.184369D+01 0.265687 0.611767 Vib (Bot) 7 0.162416D+01 0.210629 0.484992 Vib (Bot) 8 0.150966D+01 0.178878 0.411881 Vib (Bot) 9 0.147023D+01 0.167384 0.385416 Vib (Bot) 10 0.124192D+01 0.094092 0.216655 Vib (Bot) 11 0.101399D+01 0.006035 0.013896 Vib (Bot) 12 0.813280D+00 -0.089760 -0.206680 Vib (Bot) 13 0.792219D+00 -0.101155 -0.232918 Vib (Bot) 14 0.543608D+00 -0.264714 -0.609528 Vib (Bot) 15 0.361847D+00 -0.441475 -1.016533 Vib (Bot) 16 0.334550D+00 -0.475539 -1.094969 Vib (Bot) 17 0.243483D+00 -0.613531 -1.412707 Vib (Bot) 18 0.238186D+00 -0.623084 -1.434704 Vib (V=0) 0.282490D+06 5.451003 12.551399 Vib (V=0) 1 0.144834D+02 1.160871 2.673005 Vib (V=0) 2 0.380064D+01 0.579857 1.335170 Vib (V=0) 3 0.294197D+01 0.468638 1.079079 Vib (V=0) 4 0.292070D+01 0.465486 1.071822 Vib (V=0) 5 0.246939D+01 0.392590 0.903972 Vib (V=0) 6 0.241028D+01 0.382068 0.879744 Vib (V=0) 7 0.219938D+01 0.342301 0.788177 Vib (V=0) 8 0.209030D+01 0.320209 0.737308 Vib (V=0) 9 0.205292D+01 0.312372 0.719264 Vib (V=0) 10 0.183879D+01 0.264532 0.609107 Vib (V=0) 11 0.163057D+01 0.212339 0.488928 Vib (V=0) 12 0.145469D+01 0.162769 0.374790 Vib (V=0) 13 0.143681D+01 0.157399 0.362425 Vib (V=0) 14 0.123859D+01 0.092926 0.213970 Vib (V=0) 15 0.111720D+01 0.048130 0.110824 Vib (V=0) 16 0.110160D+01 0.042024 0.096765 Vib (V=0) 17 0.105613D+01 0.023719 0.054614 Vib (V=0) 18 0.105383D+01 0.022772 0.052435 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.406564D+07 6.609129 15.218082 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000002223 0.000001075 0.000000349 2 13 -0.000001945 -0.000001566 -0.000000629 3 35 -0.000004314 0.000003694 0.000000224 4 35 0.000004054 -0.000003227 0.000000175 5 17 -0.000000471 -0.000000373 0.000001184 6 17 -0.000000180 -0.000000248 -0.000001419 7 17 0.000000355 0.000000219 0.000001361 8 17 0.000000277 0.000000425 -0.000001244 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004314 RMS 0.000001823 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000002949 RMS 0.000001428 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00137 0.02284 0.03308 0.03782 0.03932 Eigenvalues --- 0.04541 0.05415 0.05938 0.06229 0.06931 Eigenvalues --- 0.07060 0.08773 0.09142 0.10635 0.16856 Eigenvalues --- 0.17031 0.17719 0.18052 Angle between quadratic step and forces= 72.86 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00011406 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 4.70418 0.00000 0.00000 -0.00005 -0.00005 4.70414 R2 4.70415 0.00000 0.00000 -0.00002 -0.00002 4.70414 R3 3.95602 0.00000 0.00000 0.00001 0.00001 3.95603 R4 3.95602 0.00000 0.00000 0.00001 0.00001 3.95603 R5 4.70416 0.00000 0.00000 -0.00002 -0.00002 4.70414 R6 4.70418 0.00000 0.00000 -0.00004 -0.00004 4.70414 R7 3.95602 0.00000 0.00000 0.00001 0.00001 3.95603 R8 3.95602 0.00000 0.00000 0.00001 0.00001 3.95603 A1 1.60101 0.00000 0.00000 -0.00002 -0.00002 1.60099 A2 1.91652 0.00000 0.00000 0.00002 0.00002 1.91653 A3 1.91654 0.00000 0.00000 0.00000 0.00000 1.91653 A4 1.91653 0.00000 0.00000 0.00001 0.00001 1.91653 A5 1.91654 0.00000 0.00000 0.00000 0.00000 1.91653 A6 2.12506 0.00000 0.00000 0.00000 0.00000 2.12506 A7 1.60101 0.00000 0.00000 -0.00002 -0.00002 1.60099 A8 1.91654 0.00000 0.00000 0.00000 0.00000 1.91653 A9 1.91653 0.00000 0.00000 0.00001 0.00001 1.91653 A10 1.91652 0.00000 0.00000 0.00001 0.00001 1.91653 A11 1.91653 0.00000 0.00000 0.00001 0.00001 1.91653 A12 2.12506 0.00000 0.00000 0.00000 0.00000 2.12506 A13 1.54058 0.00000 0.00000 0.00002 0.00002 1.54061 A14 1.54058 0.00000 0.00000 0.00002 0.00002 1.54061 D1 0.00010 0.00000 0.00000 -0.00010 -0.00010 0.00000 D2 -1.95105 0.00000 0.00000 -0.00009 -0.00009 -1.95115 D3 1.95126 0.00000 0.00000 -0.00011 -0.00011 1.95115 D4 -0.00010 0.00000 0.00000 0.00010 0.00010 0.00000 D5 1.95104 0.00000 0.00000 0.00010 0.00010 1.95115 D6 -1.95126 0.00000 0.00000 0.00011 0.00011 -1.95115 D7 -0.00010 0.00000 0.00000 0.00010 0.00010 0.00000 D8 1.95105 0.00000 0.00000 0.00009 0.00009 1.95115 D9 -1.95125 0.00000 0.00000 0.00010 0.00010 -1.95115 D10 0.00010 0.00000 0.00000 -0.00010 -0.00010 0.00000 D11 -1.95106 0.00000 0.00000 -0.00008 -0.00008 -1.95115 D12 1.95124 0.00000 0.00000 -0.00010 -0.00010 1.95115 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000241 0.001800 YES RMS Displacement 0.000114 0.001200 YES Predicted change in Energy=-4.312851D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.4893 -DE/DX = 0.0 ! ! R2 R(1,4) 2.4893 -DE/DX = 0.0 ! ! R3 R(1,5) 2.0934 -DE/DX = 0.0 ! ! R4 R(1,6) 2.0934 -DE/DX = 0.0 ! ! R5 R(2,3) 2.4893 -DE/DX = 0.0 ! ! R6 R(2,4) 2.4893 -DE/DX = 0.0 ! ! R7 R(2,7) 2.0934 -DE/DX = 0.0 ! ! R8 R(2,8) 2.0934 -DE/DX = 0.0 ! ! A1 A(3,1,4) 91.7311 -DE/DX = 0.0 ! ! A2 A(3,1,5) 109.8083 -DE/DX = 0.0 ! ! A3 A(3,1,6) 109.8094 -DE/DX = 0.0 ! ! A4 A(4,1,5) 109.8089 -DE/DX = 0.0 ! ! A5 A(4,1,6) 109.8095 -DE/DX = 0.0 ! ! A6 A(5,1,6) 121.7569 -DE/DX = 0.0 ! ! A7 A(3,2,4) 91.7311 -DE/DX = 0.0 ! ! A8 A(3,2,7) 109.8095 -DE/DX = 0.0 ! ! A9 A(3,2,8) 109.8089 -DE/DX = 0.0 ! ! A10 A(4,2,7) 109.8088 -DE/DX = 0.0 ! ! A11 A(4,2,8) 109.8089 -DE/DX = 0.0 ! ! A12 A(7,2,8) 121.7569 -DE/DX = 0.0 ! ! A13 A(1,3,2) 88.2688 -DE/DX = 0.0 ! ! A14 A(1,4,2) 88.269 -DE/DX = 0.0 ! ! D1 D(4,1,3,2) 0.0055 -DE/DX = 0.0 ! ! D2 D(5,1,3,2) -111.7871 -DE/DX = 0.0 ! ! D3 D(6,1,3,2) 111.7988 -DE/DX = 0.0 ! ! D4 D(3,1,4,2) -0.0055 -DE/DX = 0.0 ! ! D5 D(5,1,4,2) 111.7865 -DE/DX = 0.0 ! ! D6 D(6,1,4,2) -111.7987 -DE/DX = 0.0 ! ! D7 D(4,2,3,1) -0.0055 -DE/DX = 0.0 ! ! D8 D(7,2,3,1) 111.7871 -DE/DX = 0.0 ! ! D9 D(8,2,3,1) -111.7981 -DE/DX = 0.0 ! ! D10 D(3,2,4,1) 0.0055 -DE/DX = 0.0 ! ! D11 D(7,2,4,1) -111.7877 -DE/DX = 0.0 ! ! D12 D(8,2,4,1) 111.7981 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-15-34-1\Freq\RB3LYP\Gen\Al2Br2Cl4\SCAN-USER-1\02-Mar-2014 \0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ChkBas Freq \\Isomer1frequency\\0,1\Al,-1.8179766557,2.479650168,-0.147755236\Al,0 .6332944757,4.9312809848,-0.148026839\Br,0.6710891415,2.4422337031,-0. 1478467655\Br,-1.8557694234,4.968693674,-0.1481740036\Cl,-2.5382265325 ,1.7595064478,1.6812100522\Cl,-2.5384076736,1.758870431,-1.9763967866\ Cl,1.3535263674,5.651883835,1.6807634683\Cl,1.3537431206,5.6516008464, -1.9768436498\\Version=ES64L-G09RevD.01\State=1-A\HF=-2352.406308\RMSD =5.173e-10\RMSF=1.823e-06\ZeroPoint=0.0096657\Thermal=0.022526\Dipole= -0.0000017,0.0000064,-0.0000776\DipoleDeriv=1.827341,0.4361631,-0.0000 433,0.4361639,1.8274761,0.0000158,-0.0000634,-0.0000035,1.8894525,1.82 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Job cpu time: 0 days 0 hours 3 minutes 52.3 seconds. File lengths (MBytes): RWF= 25 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 2 12:13:34 2014.