Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/100978/Gau-29412.inp" -scrdir="/home/scan-user-1/run/100978/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 29413. 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 19-Oct-2014 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.8122494.cx1b/rwf ----------------------------------------------------- # opt b3lyp/gen geom=connectivity pseudo=read gfinput ----------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,71=1,74=-5,82=7/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------------------------------------- Al2Cl4Br2 Isomer 1 (2 Bridging Bromides) Optimisation ----------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al -0.87088 -1.66395 -0.00717 Al -3.69766 -2.52985 0.20165 Br -2.87732 -0.91802 0.17672 Br -1.77828 -3.37674 0.02224 Cl -0.01184 -0.90682 -1.93238 Cl 0.64785 -0.81368 1.40284 Cl -5.03364 -3.45315 1.74446 Cl -5.32852 -3.35695 -1.09211 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.1485 estimate D2E/DX2 ! ! R2 R(1,4) 1.9385 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) 1.8088 estimate D2E/DX2 ! ! R6 R(2,4) 2.1056 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) 82.4332 estimate D2E/DX2 ! ! A2 A(3,1,5) 108.3217 estimate D2E/DX2 ! ! A3 A(3,1,6) 116.5843 estimate D2E/DX2 ! ! A4 A(4,1,5) 119.4192 estimate D2E/DX2 ! ! A5 A(4,1,6) 130.0304 estimate D2E/DX2 ! ! A6 A(5,1,6) 98.7831 estimate D2E/DX2 ! ! A7 A(3,2,4) 86.7791 estimate D2E/DX2 ! ! A8 A(3,2,7) 130.3388 estimate D2E/DX2 ! ! A9 A(3,2,8) 130.6386 estimate D2E/DX2 ! ! A10 A(4,2,7) 115.8857 estimate D2E/DX2 ! ! A11 A(4,2,8) 117.7721 estimate D2E/DX2 ! ! A12 A(7,2,8) 79.1277 estimate D2E/DX2 ! ! A13 A(1,3,2) 96.6238 estimate D2E/DX2 ! ! A14 A(1,4,2) 94.164 estimate D2E/DX2 ! ! D1 D(4,1,3,2) 0.0 estimate D2E/DX2 ! ! D2 D(5,1,3,2) 118.5537 estimate D2E/DX2 ! ! D3 D(6,1,3,2) -131.2295 estimate D2E/DX2 ! ! D4 D(3,1,4,2) 0.0 estimate D2E/DX2 ! ! D5 D(5,1,4,2) -106.807 estimate D2E/DX2 ! ! D6 D(6,1,4,2) 118.5547 estimate D2E/DX2 ! ! D7 D(4,2,3,1) 0.0 estimate D2E/DX2 ! ! D8 D(7,2,3,1) 121.7274 estimate D2E/DX2 ! ! D9 D(8,2,3,1) -124.5215 estimate D2E/DX2 ! ! D10 D(3,2,4,1) 0.0 estimate D2E/DX2 ! ! D11 D(7,2,4,1) -133.8939 estimate D2E/DX2 ! ! D12 D(8,2,4,1) 135.0404 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 44 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.870876 -1.663948 -0.007171 2 13 0 -3.697661 -2.529853 0.201649 3 35 0 -2.877315 -0.918025 0.176718 4 35 0 -1.778281 -3.376745 0.022243 5 17 0 -0.011845 -0.906819 -1.932377 6 17 0 0.647849 -0.813683 1.402837 7 17 0 -5.033639 -3.453152 1.744464 8 17 0 -5.328521 -3.356949 -1.092108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.963799 0.000000 3 Br 2.148492 1.808750 0.000000 4 Br 1.938536 2.105571 2.697600 0.000000 5 Cl 2.240000 4.557800 3.557995 3.611284 0.000000 6 Cl 2.240000 4.824060 3.733771 3.789648 3.401106 7 Cl 4.857785 2.240000 3.678917 3.683645 6.724685 8 Cl 4.890188 2.240000 3.683297 3.721072 5.914071 6 7 8 6 Cl 0.000000 7 Cl 6.273979 0.000000 8 Cl 6.957726 2.853481 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 -1.555908 -0.060653 0.175900 2 13 0 1.385536 -0.005827 -0.183276 3 35 0 -0.018597 0.009857 -1.323339 4 35 0 -0.031120 -0.076373 1.372853 5 17 0 -2.797149 1.795637 -0.000477 6 17 0 -3.173079 -1.582607 -0.117378 7 17 0 3.098378 -1.439176 -0.012156 8 17 0 3.104492 1.413929 0.033709 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7990796 0.2964412 0.2873308 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 773.6293755721 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= 674 LenP2D= 4014. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 4.58D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.03061703 A.U. after 13 cycles NFock= 13 Conv=0.32D-08 -V/T= 2.0089 ********************************************************************** 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 -- -101.53493-101.52617-101.50089-101.49988 -56.17402 Alpha occ. eigenvalues -- -56.15502 -9.46657 -9.45809 -9.43349 -9.43254 Alpha occ. eigenvalues -- -7.22675 -7.22168 -7.22114 -7.21805 -7.21326 Alpha occ. eigenvalues -- -7.21279 -7.19359 -7.19257 -7.18878 -7.18784 Alpha occ. eigenvalues -- -7.18773 -7.18683 -4.27704 -4.26828 -2.83143 Alpha occ. eigenvalues -- -2.83051 -2.82581 -2.82449 -2.81976 -2.81553 Alpha occ. eigenvalues -- -1.01967 -0.92111 -0.82617 -0.81164 -0.80959 Alpha occ. eigenvalues -- -0.77747 -0.60553 -0.57017 -0.53387 -0.51299 Alpha occ. eigenvalues -- -0.44108 -0.43085 -0.41131 -0.40371 -0.38260 Alpha occ. eigenvalues -- -0.35142 -0.34963 -0.34870 -0.34030 -0.33343 Alpha occ. eigenvalues -- -0.33088 -0.32002 -0.30230 -0.26757 Alpha virt. eigenvalues -- -0.07725 -0.05162 -0.03542 -0.01184 0.00721 Alpha virt. eigenvalues -- 0.02108 0.03565 0.04778 0.09658 0.10090 Alpha virt. eigenvalues -- 0.11635 0.13737 0.14901 0.15263 0.16431 Alpha virt. eigenvalues -- 0.23834 0.27944 0.29247 0.32423 0.33490 Alpha virt. eigenvalues -- 0.34645 0.34974 0.36714 0.36940 0.39942 Alpha virt. eigenvalues -- 0.42333 0.42893 0.45169 0.46520 0.48539 Alpha virt. eigenvalues -- 0.50301 0.50556 0.51792 0.53158 0.53537 Alpha virt. eigenvalues -- 0.54239 0.55871 0.56369 0.57055 0.59988 Alpha virt. eigenvalues -- 0.62326 0.64349 0.65044 0.65557 0.66925 Alpha virt. eigenvalues -- 0.70432 0.74118 0.79207 0.85958 0.86358 Alpha virt. eigenvalues -- 0.86754 0.87165 0.88152 0.88892 0.89232 Alpha virt. eigenvalues -- 0.89314 0.89951 0.91175 0.91415 0.93419 Alpha virt. eigenvalues -- 0.95388 0.99734 1.00275 1.02713 1.11986 Alpha virt. eigenvalues -- 1.17573 1.20057 1.21556 19.71858 20.08984 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.646353 -0.172227 0.246244 0.377591 0.392077 0.389147 2 Al -0.172227 11.761328 0.428117 0.269069 -0.011069 -0.009836 3 Br 0.246244 0.428117 6.102170 -0.252134 -0.020538 -0.013372 4 Br 0.377591 0.269069 -0.252134 6.220721 -0.018320 -0.010443 5 Cl 0.392077 -0.011069 -0.020538 -0.018320 16.966914 -0.040538 6 Cl 0.389147 -0.009836 -0.013372 -0.010443 -0.040538 16.935048 7 Cl -0.008992 0.380552 -0.012205 -0.014788 -0.000003 0.000009 8 Cl -0.009042 0.381251 -0.011788 -0.012778 0.000025 -0.000001 7 8 1 Al -0.008992 -0.009042 2 Al 0.380552 0.381251 3 Br -0.012205 -0.011788 4 Br -0.014788 -0.012778 5 Cl -0.000003 0.000025 6 Cl 0.000009 -0.000001 7 Cl 17.077948 -0.135898 8 Cl -0.135898 17.069296 Mulliken charges: 1 1 Al 0.138848 2 Al -0.027185 3 Br 0.533507 4 Br 0.441083 5 Cl -0.268550 6 Cl -0.250014 7 Cl -0.286623 8 Cl -0.281065 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.138848 2 Al -0.027185 3 Br 0.533507 4 Br 0.441083 5 Cl -0.268550 6 Cl -0.250014 7 Cl -0.286623 8 Cl -0.281065 Electronic spatial extent (au): = 3406.8644 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.8396 Y= -0.6231 Z= 0.0383 Tot= 1.9426 Quadrupole moment (field-independent basis, Debye-Ang): XX= -138.1112 YY= -115.3502 ZZ= -97.8539 XY= 1.2461 XZ= -1.6872 YZ= -0.4826 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.0061 YY= 1.7549 ZZ= 19.2512 XY= 1.2461 XZ= -1.6872 YZ= -0.4826 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -16.0558 YYY= -3.6806 ZZZ= 1.2658 XYY= -3.8404 XXY= -0.7834 XXZ= 2.4022 XZZ= -1.6954 YZZ= -0.9983 YYZ= 0.2113 XYZ= 0.3144 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3620.4878 YYYY= -937.1269 ZZZZ= -433.5725 XXXY= 3.7938 XXXZ= 3.6280 YYYX= 2.9286 YYYZ= -5.5128 ZZZX= -2.5581 ZZZY= -5.0368 XXYY= -787.3321 XXZZ= -622.6614 YYZZ= -227.2978 XXYZ= -3.3739 YYXZ= 3.6970 ZZXY= 0.9759 N-N= 7.736293755721D+02 E-N=-7.132061887670D+03 KE= 2.331226850926D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 674 LenP2D= 4014. 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 0.206544580 0.180756358 -0.024439648 2 13 -0.295538033 -0.307010099 0.017689838 3 35 0.040091429 0.428346625 0.010122800 4 35 0.034556606 -0.305279831 -0.008281598 5 17 -0.017441633 -0.015256950 0.020137806 6 17 -0.028393602 -0.018589349 -0.010484762 7 17 0.032183937 0.017656727 0.021736107 8 17 0.027996715 0.019376518 -0.026480543 ------------------------------------------------------------------- Cartesian Forces: Max 0.428346625 RMS 0.150468095 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.366798974 RMS 0.086894459 Search for a local minimum. Step number 1 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.05231 0.11273 0.14188 0.14710 0.15203 Eigenvalues --- 0.16150 0.16537 0.17088 0.17088 0.17088 Eigenvalues --- 0.17088 0.17312 0.17766 0.17961 0.19174 Eigenvalues --- 0.25000 0.27628 0.41561 RFO step: Lambda=-3.70629801D-01 EMin= 5.23130651D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.409 Iteration 1 RMS(Cart)= 0.04414044 RMS(Int)= 0.00078744 Iteration 2 RMS(Cart)= 0.00127901 RMS(Int)= 0.00011708 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00011708 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.06006 0.11239 0.00000 0.08664 0.08675 4.14681 R2 3.66330 0.23629 0.00000 0.14544 0.14539 3.80869 R3 4.23299 -0.02916 0.00000 -0.02205 -0.02205 4.21094 R4 4.23299 -0.03290 0.00000 -0.02488 -0.02488 4.20811 R5 3.41804 0.36680 0.00000 0.19101 0.19107 3.60911 R6 3.97895 0.12871 0.00000 0.09805 0.09794 4.07689 R7 4.23299 -0.01150 0.00000 -0.00870 -0.00870 4.22429 R8 4.23299 -0.01224 0.00000 -0.00926 -0.00926 4.22373 A1 1.43873 0.07679 0.00000 0.04537 0.04556 1.48429 A2 1.89057 -0.02129 0.00000 -0.01118 -0.01111 1.87946 A3 2.03478 -0.03409 0.00000 -0.01924 -0.01909 2.01569 A4 2.08426 -0.01844 0.00000 -0.01166 -0.01176 2.07250 A5 2.26946 -0.03170 0.00000 -0.02039 -0.02042 2.24904 A6 1.72409 0.02587 0.00000 0.01612 0.01594 1.74003 A7 1.51458 0.04525 0.00000 0.03333 0.03332 1.54790 A8 2.27484 -0.04335 0.00000 -0.03167 -0.03159 2.24325 A9 2.28007 -0.04259 0.00000 -0.03136 -0.03128 2.24879 A10 2.02259 -0.03028 0.00000 -0.02186 -0.02172 2.00087 A11 2.05551 -0.02889 0.00000 -0.02116 -0.02102 2.03449 A12 1.38104 0.08012 0.00000 0.05833 0.05841 1.43945 A13 1.68640 -0.07839 0.00000 -0.04524 -0.04503 1.64137 A14 1.64347 -0.04365 0.00000 -0.03346 -0.03385 1.60962 D1 0.00000 -0.00107 0.00000 -0.00068 -0.00069 -0.00069 D2 2.06915 0.00228 0.00000 0.00053 0.00049 2.06964 D3 -2.29039 0.00212 0.00000 0.00287 0.00293 -2.28745 D4 0.00000 0.00091 0.00000 0.00058 0.00061 0.00061 D5 -1.86413 -0.01621 0.00000 -0.01112 -0.01097 -1.87510 D6 2.06917 0.01338 0.00000 0.00864 0.00846 2.07762 D7 0.00000 0.00097 0.00000 0.00062 0.00064 0.00064 D8 2.12454 -0.01740 0.00000 -0.01218 -0.01225 2.11229 D9 -2.17331 0.01877 0.00000 0.01356 0.01362 -2.15969 D10 0.00000 -0.00108 0.00000 -0.00068 -0.00070 -0.00070 D11 -2.33689 0.03373 0.00000 0.02447 0.02444 -2.31245 D12 2.35690 -0.03461 0.00000 -0.02532 -0.02529 2.33161 Item Value Threshold Converged? Maximum Force 0.366799 0.000450 NO RMS Force 0.086894 0.000300 NO Maximum Displacement 0.157713 0.001800 NO RMS Displacement 0.044285 0.001200 NO Predicted change in Energy=-1.376925D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.861389 -1.648839 -0.011085 2 13 0 -3.723323 -2.552976 0.203185 3 35 0 -2.890227 -0.834567 0.179091 4 35 0 -1.769095 -3.448095 0.018474 5 17 0 -0.012248 -0.908381 -1.933622 6 17 0 0.641318 -0.818570 1.407123 7 17 0 -5.014159 -3.452488 1.791146 8 17 0 -5.321164 -3.355258 -1.138056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.008993 0.000000 3 Br 2.194400 1.909858 0.000000 4 Br 2.015471 2.157397 2.848379 0.000000 5 Cl 2.228334 4.587234 3.570962 3.653401 0.000000 6 Cl 2.226833 4.848476 3.739001 3.827902 3.405259 7 Cl 4.873057 2.235397 3.736753 3.697678 6.735391 8 Cl 4.906273 2.235102 3.741418 3.736760 5.899552 6 7 8 6 Cl 0.000000 7 Cl 6.250553 0.000000 8 Cl 6.961602 2.946851 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 -1.569513 -0.059767 0.174731 2 13 0 1.418183 -0.003393 -0.178165 3 35 0 -0.046845 0.026688 -1.403051 4 35 0 -0.003057 -0.091582 1.442534 5 17 0 -2.796523 1.794963 0.033696 6 17 0 -3.163888 -1.587165 -0.114776 7 17 0 3.085367 -1.485859 -0.037486 8 17 0 3.093507 1.459964 0.039904 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7485202 0.2914908 0.2862836 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 766.8869912116 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= 674 LenP2D= 4007. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 4.75D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.004920 -0.003167 -0.000310 Ang= -0.67 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.15799164 A.U. after 14 cycles NFock= 14 Conv=0.23D-08 -V/T= 2.0092 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 674 LenP2D= 4007. 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 0.160243906 0.133048004 -0.021583708 2 13 -0.218301435 -0.208618663 0.014060143 3 35 0.012485396 0.286255040 0.008726949 4 35 0.030828514 -0.214528897 -0.005698555 5 17 -0.016166622 -0.014537921 0.018636615 6 17 -0.026339822 -0.017525173 -0.009580207 7 17 0.029767044 0.017447112 0.012386190 8 17 0.027483019 0.018460497 -0.016947427 ------------------------------------------------------------------- Cartesian Forces: Max 0.286255040 RMS 0.105877317 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.240706034 RMS 0.059980997 Search for a local minimum. Step number 2 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.27D-01 DEPred=-1.38D-01 R= 9.25D-01 TightC=F SS= 1.41D+00 RLast= 3.03D-01 DXNew= 5.0454D-01 9.0876D-01 Trust test= 9.25D-01 RLast= 3.03D-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)= 0.08033835 RMS(Int)= 0.03410178 Iteration 2 RMS(Cart)= 0.02937905 RMS(Int)= 0.00069082 Iteration 3 RMS(Cart)= 0.00012730 RMS(Int)= 0.00067741 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00067741 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.14681 0.08625 0.17351 0.00000 0.17407 4.32088 R2 3.80869 0.16415 0.29077 0.00000 0.29055 4.09924 R3 4.21094 -0.02707 -0.04409 0.00000 -0.04409 4.16685 R4 4.20811 -0.03041 -0.04976 0.00000 -0.04976 4.15834 R5 3.60911 0.24071 0.38213 0.00000 0.38235 3.99146 R6 4.07689 0.09573 0.19587 0.00000 0.19532 4.27221 R7 4.22429 -0.01541 -0.01740 0.00000 -0.01740 4.20689 R8 4.22373 -0.01610 -0.01851 0.00000 -0.01851 4.20522 A1 1.48429 0.04987 0.09112 0.00000 0.09218 1.57647 A2 1.87946 -0.01318 -0.02223 0.00000 -0.02183 1.85763 A3 2.01569 -0.02244 -0.03819 0.00000 -0.03731 1.97838 A4 2.07250 -0.01508 -0.02352 0.00000 -0.02408 2.04842 A5 2.24904 -0.02530 -0.04084 0.00000 -0.04098 2.20806 A6 1.74003 0.02371 0.03188 0.00000 0.03079 1.77082 A7 1.54790 0.03070 0.06664 0.00000 0.06663 1.61454 A8 2.24325 -0.03413 -0.06318 0.00000 -0.06264 2.18061 A9 2.24879 -0.03296 -0.06257 0.00000 -0.06205 2.18674 A10 2.00087 -0.02152 -0.04344 0.00000 -0.04250 1.95837 A11 2.03449 -0.02025 -0.04204 0.00000 -0.04113 1.99336 A12 1.43945 0.06491 0.11682 0.00000 0.11722 1.55667 A13 1.64137 -0.04971 -0.09006 0.00000 -0.08895 1.55243 A14 1.60962 -0.03087 -0.06770 0.00000 -0.06987 1.53975 D1 -0.00069 -0.00126 -0.00137 0.00000 -0.00144 -0.00213 D2 2.06964 -0.00236 0.00098 0.00000 0.00075 2.07039 D3 -2.28745 0.00676 0.00587 0.00000 0.00623 -2.28122 D4 0.00061 0.00114 0.00121 0.00000 0.00138 0.00199 D5 -1.87510 -0.00988 -0.02194 0.00000 -0.02103 -1.89613 D6 2.07762 0.00604 0.01691 0.00000 0.01575 2.09338 D7 0.00064 0.00118 0.00128 0.00000 0.00140 0.00204 D8 2.11229 -0.01531 -0.02450 0.00000 -0.02500 2.08729 D9 -2.15969 0.01674 0.02724 0.00000 0.02773 -2.13196 D10 -0.00070 -0.00127 -0.00139 0.00000 -0.00146 -0.00215 D11 -2.31245 0.02847 0.04889 0.00000 0.04882 -2.26362 D12 2.33161 -0.02941 -0.05057 0.00000 -0.05046 2.28115 Item Value Threshold Converged? Maximum Force 0.240706 0.000450 NO RMS Force 0.059981 0.000300 NO Maximum Displacement 0.320020 0.001800 NO RMS Displacement 0.089522 0.001200 NO Predicted change in Energy=-1.181226D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.851131 -1.621455 -0.017930 2 13 0 -3.767732 -2.598922 0.205823 3 35 0 -2.918215 -0.665220 0.184354 4 35 0 -1.748224 -3.596273 0.011154 5 17 0 -0.021042 -0.913400 -1.934082 6 17 0 0.619861 -0.830401 1.414765 7 17 0 -4.966756 -3.446246 1.879235 8 17 0 -5.297050 -3.347257 -1.227063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.084164 0.000000 3 Br 2.286512 2.112190 0.000000 4 Br 2.169223 2.260755 3.160688 0.000000 5 Cl 2.205001 4.632263 3.597634 3.736965 0.000000 6 Cl 2.200500 4.882641 3.749557 3.902307 3.410634 7 Cl 4.885434 2.226191 3.847499 3.724404 6.739198 8 Cl 4.920020 2.225305 3.852828 3.766877 5.853187 6 7 8 6 Cl 0.000000 7 Cl 6.186168 0.000000 8 Cl 6.951522 3.125377 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 -1.587269 -0.079236 0.167517 2 13 0 1.476790 0.021980 -0.169176 3 35 0 -0.109129 0.255394 -1.544576 4 35 0 0.059580 -0.319496 1.558807 5 17 0 -2.786764 1.764218 0.325369 6 17 0 -3.136980 -1.570802 -0.297057 7 17 0 3.049147 -1.549265 -0.290880 8 17 0 3.061094 1.531607 0.234538 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6582974 0.2856650 0.2820818 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 755.6741877842 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= 673 LenP2D= 3996. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.04D-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= 0.997450 -0.070958 -0.007513 -0.001206 Ang= -8.18 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.30411075 A.U. after 13 cycles NFock= 13 Conv=0.78D-08 -V/T= 2.0095 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 673 LenP2D= 3996. 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 0.096569787 0.071636323 -0.017043963 2 13 -0.124042891 -0.094635471 0.009258113 3 35 -0.009391135 0.112172458 0.006108924 4 35 0.021404147 -0.093815868 -0.002134676 5 17 -0.013848301 -0.013285094 0.015329020 6 17 -0.022146013 -0.015488772 -0.007310788 7 17 0.025483129 0.016696464 -0.000956130 8 17 0.025971277 0.016719961 -0.003250499 ------------------------------------------------------------------- Cartesian Forces: Max 0.124042891 RMS 0.051812660 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.091281159 RMS 0.027659207 Search for a local minimum. Step number 3 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Linear search step of 1.200 exceeds DXMaxT= 0.505 scaled by 0.841 Quartic linear search produced a step of 1.68175. Iteration 1 RMS(Cart)= 0.14350778 RMS(Int)= 0.09212376 Iteration 2 RMS(Cart)= 0.04853729 RMS(Int)= 0.04098584 Iteration 3 RMS(Cart)= 0.03462855 RMS(Int)= 0.00332709 Iteration 4 RMS(Cart)= 0.00249963 RMS(Int)= 0.00196806 Iteration 5 RMS(Cart)= 0.00000444 RMS(Int)= 0.00196805 Iteration 6 RMS(Cart)= 0.00000001 RMS(Int)= 0.00196805 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.32088 0.04694 0.29274 0.00000 0.29405 4.61493 R2 4.09924 0.07116 0.48863 0.00000 0.48849 4.58773 R3 4.16685 -0.02280 -0.07415 0.00000 -0.07415 4.09269 R4 4.15834 -0.02513 -0.08369 0.00000 -0.08369 4.07465 R5 3.99146 0.09128 0.64302 0.00000 0.64316 4.63462 R6 4.27221 0.04958 0.32848 0.00000 0.32716 4.59937 R7 4.20689 -0.02080 -0.02926 0.00000 -0.02926 4.17764 R8 4.20522 -0.02138 -0.03113 0.00000 -0.03113 4.17408 A1 1.57647 0.01499 0.15503 0.00000 0.15816 1.73463 A2 1.85763 -0.00225 -0.03671 0.00000 -0.03564 1.82199 A3 1.97838 -0.00726 -0.06275 0.00000 -0.06030 1.91808 A4 2.04842 -0.01077 -0.04049 0.00000 -0.04206 2.00636 A5 2.20806 -0.01691 -0.06892 0.00000 -0.06918 2.13888 A6 1.77082 0.02107 0.05179 0.00000 0.04851 1.81933 A7 1.61454 0.00945 0.11206 0.00000 0.11211 1.72665 A8 2.18061 -0.02130 -0.10535 0.00000 -0.10325 2.07736 A9 2.18674 -0.01959 -0.10436 0.00000 -0.10236 2.08437 A10 1.95837 -0.00909 -0.07148 0.00000 -0.06812 1.89024 A11 1.99336 -0.00801 -0.06916 0.00000 -0.06585 1.92752 A12 1.55667 0.04347 0.19714 0.00000 0.19798 1.75465 A13 1.55243 -0.01429 -0.14959 0.00000 -0.14726 1.40517 A14 1.53975 -0.01015 -0.11751 0.00000 -0.12303 1.41671 D1 -0.00213 -0.00147 -0.00242 0.00000 -0.00267 -0.00480 D2 2.07039 -0.00813 0.00126 0.00000 0.00075 2.07114 D3 -2.28122 0.01217 0.01047 0.00000 0.01142 -2.26981 D4 0.00199 0.00139 0.00232 0.00000 0.00284 0.00483 D5 -1.89613 -0.00231 -0.03536 0.00000 -0.03256 -1.92869 D6 2.09338 -0.00262 0.02649 0.00000 0.02297 2.11635 D7 0.00204 0.00142 0.00236 0.00000 0.00274 0.00478 D8 2.08729 -0.01205 -0.04205 0.00000 -0.04413 2.04316 D9 -2.13196 0.01361 0.04664 0.00000 0.04871 -2.08325 D10 -0.00215 -0.00148 -0.00245 0.00000 -0.00265 -0.00480 D11 -2.26362 0.02124 0.08211 0.00000 0.08241 -2.18122 D12 2.28115 -0.02228 -0.08487 0.00000 -0.08497 2.19618 Item Value Threshold Converged? Maximum Force 0.091281 0.000450 NO RMS Force 0.027659 0.000300 NO Maximum Displacement 0.551535 0.001800 NO RMS Displacement 0.155406 0.001200 NO Predicted change in Energy=-8.097537D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.860951 -1.584735 -0.026391 2 13 0 -3.821285 -2.673331 0.208798 3 35 0 -2.969900 -0.373360 0.194594 4 35 0 -1.706740 -3.860212 -0.000481 5 17 0 -0.060317 -0.929067 -1.928916 6 17 0 0.558337 -0.858055 1.425097 7 17 0 -4.861632 -3.420828 2.010509 8 17 0 -5.227800 -3.319585 -1.366954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.162899 0.000000 3 Br 2.442116 2.452534 0.000000 4 Br 2.427721 2.433884 3.713727 0.000000 5 Cl 2.165761 4.664457 3.644692 3.875717 0.000000 6 Cl 2.156214 4.894456 3.767960 4.021914 3.411332 7 Cl 4.850324 2.210709 4.020355 3.767026 6.691829 8 Cl 4.886327 2.208829 4.027007 3.815415 5.721299 6 7 8 6 Cl 0.000000 7 Cl 6.023833 0.000000 8 Cl 6.879975 3.398763 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 -1.586498 -0.201591 -0.033426 2 13 0 1.553753 0.175622 -0.011845 3 35 0 -0.246637 1.839620 -0.079911 4 35 0 0.198719 -1.845887 0.022396 5 17 0 -2.742348 -0.045389 1.791439 6 17 0 -3.063588 -0.145764 -1.603250 7 17 0 2.956255 0.042532 -1.715520 8 17 0 2.973376 0.181383 1.680362 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5352283 0.2885768 0.2678411 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 742.7705523904 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= 676 LenP2D= 3977. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.42D-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= 0.777338 -0.628790 -0.012076 -0.014921 Ang= -77.97 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.37584656 A.U. after 13 cycles NFock= 13 Conv=0.83D-08 -V/T= 2.0098 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 676 LenP2D= 3977. 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 0.040476641 0.026840011 -0.011904093 2 13 -0.054663024 -0.027197169 0.005106468 3 35 -0.007375096 -0.007864799 0.002667097 4 35 0.005058597 0.002936583 0.000914601 5 17 -0.010497435 -0.011409244 0.008788434 6 17 -0.014780321 -0.012272382 -0.002017419 7 17 0.019286996 0.014949292 -0.013714334 8 17 0.022493641 0.014017708 0.010159246 ------------------------------------------------------------------- Cartesian Forces: Max 0.054663024 RMS 0.019031373 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025668679 RMS 0.011874502 Search for a local minimum. Step number 4 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 ITU= 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05445 0.10813 0.13036 0.15277 0.16039 Eigenvalues --- 0.16427 0.17066 0.17088 0.17088 0.17324 Eigenvalues --- 0.17818 0.18086 0.18458 0.18540 0.18794 Eigenvalues --- 0.19969 0.25838 0.32423 RFO step: Lambda=-2.57593242D-02 EMin= 5.44469833D-02 Quartic linear search produced a step of 0.17849. Iteration 1 RMS(Cart)= 0.07564142 RMS(Int)= 0.00433524 Iteration 2 RMS(Cart)= 0.00493116 RMS(Int)= 0.00102156 Iteration 3 RMS(Cart)= 0.00000949 RMS(Int)= 0.00102154 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00102154 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.61493 0.00789 0.05249 0.03189 0.08438 4.69931 R2 4.58773 0.00157 0.08719 -0.00599 0.08109 4.66882 R3 4.09269 -0.01506 -0.01324 -0.07584 -0.08907 4.00362 R4 4.07465 -0.01522 -0.01494 -0.07554 -0.09048 3.98417 R5 4.63462 -0.00324 0.11480 -0.01620 0.09871 4.73333 R6 4.59937 0.00703 0.05840 0.02509 0.08348 4.68285 R7 4.17764 -0.02531 -0.00522 -0.13502 -0.14024 4.03740 R8 4.17408 -0.02567 -0.00556 -0.13679 -0.14235 4.03173 A1 1.73463 -0.01207 0.02823 -0.06079 -0.03333 1.70131 A2 1.82199 0.00702 -0.00636 0.03474 0.02756 1.84956 A3 1.91808 0.00525 -0.01076 0.01457 0.00111 1.91919 A4 2.00636 -0.00796 -0.00751 -0.03589 -0.04355 1.96281 A5 2.13888 -0.01042 -0.01235 -0.05589 -0.06916 2.06972 A6 1.81933 0.01952 0.00866 0.10797 0.11553 1.93486 A7 1.72665 -0.01052 0.02001 -0.05592 -0.03695 1.68969 A8 2.07736 -0.01012 -0.01843 -0.04695 -0.06586 2.01150 A9 2.08437 -0.00800 -0.01827 -0.03983 -0.05890 2.02547 A10 1.89024 0.00246 -0.01216 0.01078 -0.00351 1.88673 A11 1.92752 0.00316 -0.01175 0.01174 -0.00227 1.92525 A12 1.75465 0.02303 0.03534 0.11903 0.15420 1.90885 A13 1.40517 0.01160 -0.02628 0.05831 0.03322 1.43839 A14 1.41671 0.01098 -0.02196 0.05831 0.03690 1.45361 D1 -0.00480 -0.00142 -0.00048 -0.00871 -0.00884 -0.01364 D2 2.07114 -0.01237 0.00013 -0.05951 -0.06020 2.01093 D3 -2.26981 0.01554 0.00204 0.08683 0.08965 -2.18016 D4 0.00483 0.00142 0.00051 0.00872 0.00893 0.01376 D5 -1.92869 0.00287 -0.00581 0.01524 0.00920 -1.91948 D6 2.11635 -0.00785 0.00410 -0.05555 -0.04969 2.06666 D7 0.00478 0.00141 0.00049 0.00865 0.00880 0.01358 D8 2.04316 -0.00755 -0.00788 -0.03868 -0.04474 1.99842 D9 -2.08325 0.00923 0.00869 0.05522 0.06209 -2.02115 D10 -0.00480 -0.00142 -0.00047 -0.00873 -0.00884 -0.01364 D11 -2.18122 0.01440 0.01471 0.06856 0.08351 -2.09771 D12 2.19618 -0.01533 -0.01517 -0.08185 -0.09706 2.09912 Item Value Threshold Converged? Maximum Force 0.025669 0.000450 NO RMS Force 0.011875 0.000300 NO Maximum Displacement 0.171128 0.001800 NO RMS Displacement 0.073593 0.001200 NO Predicted change in Energy=-1.364780D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.831060 -1.533733 -0.050516 2 13 0 -3.882864 -2.729210 0.215062 3 35 0 -3.018316 -0.378399 0.204687 4 35 0 -1.684786 -3.851758 -0.006566 5 17 0 -0.097089 -0.977524 -1.958522 6 17 0 0.490874 -0.916523 1.471526 7 17 0 -4.771075 -3.365513 2.051042 8 17 0 -5.155974 -3.266514 -1.410458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.288343 0.000000 3 Br 2.486768 2.504768 0.000000 4 Br 2.470631 2.478060 3.726547 0.000000 5 Cl 2.118624 4.703718 3.684019 3.819965 0.000000 6 Cl 2.108333 4.898379 3.769466 3.941301 3.480610 7 Cl 4.826560 2.136498 3.924798 3.741038 6.604941 8 Cl 4.853540 2.133500 3.939478 3.789798 5.579621 6 7 8 6 Cl 0.000000 7 Cl 5.832795 0.000000 8 Cl 6.761300 3.484241 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 -1.642368 -0.144414 -0.018641 2 13 0 1.634845 0.125584 -0.005172 3 35 0 -0.171387 1.860465 -0.044917 4 35 0 0.142496 -1.852702 -0.012889 5 17 0 -2.697083 -0.069596 1.817264 6 17 0 -2.973624 -0.081851 -1.652321 7 17 0 2.856940 0.042026 -1.755636 8 17 0 2.879001 0.107839 1.727913 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5214319 0.2953699 0.2756255 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 747.9267701085 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= 677 LenP2D= 3988. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.64D-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= 0.999899 -0.010606 0.001273 0.009403 Ang= -1.63 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.39604235 A.U. after 11 cycles NFock= 11 Conv=0.58D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 677 LenP2D= 3988. 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 0.015978629 0.012893434 -0.007583491 2 13 -0.023255153 -0.010954924 0.003206624 3 35 -0.002902258 -0.012557246 0.001265073 4 35 0.001481293 0.007670132 0.000939778 5 17 -0.004623246 -0.005646630 0.001601228 6 17 -0.005583785 -0.006122626 0.002552168 7 17 0.008695918 0.007583076 -0.005267976 8 17 0.010208601 0.007134786 0.003286596 ------------------------------------------------------------------- Cartesian Forces: Max 0.023255153 RMS 0.008750179 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013640209 RMS 0.006814113 Search for a local minimum. Step number 5 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -2.02D-02 DEPred=-1.36D-02 R= 1.48D+00 TightC=F SS= 1.41D+00 RLast= 4.25D-01 DXNew= 8.4853D-01 1.2748D+00 Trust test= 1.48D+00 RLast= 4.25D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05442 0.06930 0.11694 0.15899 0.16189 Eigenvalues --- 0.16879 0.17087 0.17088 0.17136 0.17241 Eigenvalues --- 0.17616 0.17761 0.17932 0.18390 0.18602 Eigenvalues --- 0.18868 0.25781 0.32461 RFO step: Lambda=-3.88581764D-03 EMin= 5.44153730D-02 Quartic linear search produced a step of 0.89198. Iteration 1 RMS(Cart)= 0.08524540 RMS(Int)= 0.00663203 Iteration 2 RMS(Cart)= 0.00605800 RMS(Int)= 0.00325422 Iteration 3 RMS(Cart)= 0.00001299 RMS(Int)= 0.00325421 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00325421 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.69931 0.00121 0.07527 -0.02873 0.04639 4.74570 R2 4.66882 -0.00262 0.07233 -0.03985 0.03234 4.70115 R3 4.00362 -0.00453 -0.07945 0.02591 -0.05354 3.95008 R4 3.98417 -0.00345 -0.08071 0.03800 -0.04271 3.94146 R5 4.73333 -0.00709 0.08804 -0.05854 0.02963 4.76296 R6 4.68285 0.00141 0.07446 -0.02320 0.05142 4.73427 R7 4.03740 -0.01040 -0.12509 0.01502 -0.11007 3.92733 R8 4.03173 -0.01039 -0.12697 0.01695 -0.11002 3.92171 A1 1.70131 -0.00940 -0.02973 -0.03593 -0.06814 1.63317 A2 1.84956 0.00479 0.02458 0.01918 0.04029 1.88984 A3 1.91919 0.00317 0.00099 0.00799 -0.00015 1.91904 A4 1.96281 -0.00453 -0.03885 -0.00581 -0.04458 1.91823 A5 2.06972 -0.00724 -0.06168 -0.02654 -0.09101 1.97871 A6 1.93486 0.01218 0.10305 0.03772 0.13778 2.07264 A7 1.68969 -0.00826 -0.03296 -0.03241 -0.06777 1.62192 A8 2.01150 -0.00638 -0.05875 -0.01349 -0.07375 1.93775 A9 2.02547 -0.00520 -0.05254 -0.01565 -0.07111 1.95436 A10 1.88673 0.00219 -0.00313 0.01610 0.00651 1.89324 A11 1.92525 0.00218 -0.00202 0.00923 -0.00036 1.92489 A12 1.90885 0.01364 0.13755 0.03238 0.16804 2.07690 A13 1.43839 0.00919 0.02963 0.03611 0.06810 1.50649 A14 1.45361 0.00845 0.03291 0.03217 0.06747 1.52108 D1 -0.01364 -0.00088 -0.00789 -0.00261 -0.00943 -0.02307 D2 2.01093 -0.00799 -0.05370 -0.01714 -0.07351 1.93742 D3 -2.18016 0.01104 0.07996 0.04333 0.12453 -2.05563 D4 0.01376 0.00087 0.00797 0.00255 0.00943 0.02319 D5 -1.91948 0.00146 0.00821 0.00042 0.00698 -1.91251 D6 2.06666 -0.00483 -0.04432 -0.02379 -0.06174 2.00492 D7 0.01358 0.00087 0.00785 0.00256 0.00931 0.02289 D8 1.99842 -0.00344 -0.03991 -0.00178 -0.03689 1.96152 D9 -2.02115 0.00529 0.05539 0.01728 0.06713 -1.95403 D10 -0.01364 -0.00089 -0.00789 -0.00262 -0.00945 -0.02309 D11 -2.09771 0.00908 0.07449 0.02139 0.09681 -2.00089 D12 2.09912 -0.01012 -0.08657 -0.03323 -0.11971 1.97941 Item Value Threshold Converged? Maximum Force 0.013640 0.000450 NO RMS Force 0.006814 0.000300 NO Maximum Displacement 0.144868 0.001800 NO RMS Displacement 0.083603 0.001200 NO Predicted change in Energy=-8.366870D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.791659 -1.466714 -0.085743 2 13 0 -3.949738 -2.798592 0.228019 3 35 0 -3.063725 -0.439064 0.211515 4 35 0 -1.663875 -3.795377 -0.012021 5 17 0 -0.117118 -1.020058 -2.013126 6 17 0 0.424655 -0.986916 1.539265 7 17 0 -4.694414 -3.302335 2.101742 8 17 0 -5.094415 -3.210116 -1.453395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.441774 0.000000 3 Br 2.511316 2.520449 0.000000 4 Br 2.487743 2.505268 3.643403 0.000000 5 Cl 2.090290 4.782770 3.737522 3.754900 0.000000 6 Cl 2.085732 4.912927 3.772514 3.828303 3.593619 7 Cl 4.835916 2.078254 3.798740 3.727633 6.564492 8 Cl 4.839796 2.075280 3.817637 3.766788 5.466547 6 7 8 6 Cl 0.000000 7 Cl 5.646451 0.000000 8 Cl 6.660238 3.578757 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 -1.714312 -0.052905 -0.000662 2 13 0 1.726175 0.041153 0.002149 3 35 0 -0.050918 1.828068 0.041364 4 35 0 0.042658 -1.811521 -0.096545 5 17 0 -2.682011 -0.113877 1.851135 6 17 0 -2.869932 0.057485 -1.733474 7 17 0 2.776204 0.073057 -1.791049 8 17 0 2.783671 -0.041745 1.785858 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5193362 0.2991257 0.2865333 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 751.2610990535 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 678 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.02D-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= 0.999561 -0.024232 0.003320 0.016694 Ang= -3.39 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.40502742 A.U. after 11 cycles NFock= 11 Conv=0.48D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 678 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 -0.001264595 0.002568669 -0.002215959 2 13 0.004294159 0.002731192 0.001107857 3 35 0.000477878 -0.007843031 -0.000055523 4 35 -0.000675064 0.004149836 0.000489649 5 17 0.000022303 -0.000680822 -0.002505782 6 17 0.000303229 -0.001274801 0.003445665 7 17 -0.001116694 0.000065691 0.005895430 8 17 -0.002041215 0.000283265 -0.006161336 ------------------------------------------------------------------- Cartesian Forces: Max 0.007843031 RMS 0.003016927 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006063165 RMS 0.002659872 Search for a local minimum. Step number 6 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -8.99D-03 DEPred=-8.37D-03 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 4.22D-01 DXNew= 1.4270D+00 1.2671D+00 Trust test= 1.07D+00 RLast= 4.22D-01 DXMaxT set to 1.27D+00 ITU= 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05422 0.06588 0.12703 0.14576 0.16138 Eigenvalues --- 0.16428 0.16640 0.16932 0.17075 0.17088 Eigenvalues --- 0.17107 0.17266 0.18007 0.18585 0.19025 Eigenvalues --- 0.20544 0.25768 0.32498 RFO step: Lambda=-1.47253063D-03 EMin= 5.42191508D-02 Quartic linear search produced a step of 0.15295. Iteration 1 RMS(Cart)= 0.03085381 RMS(Int)= 0.00085403 Iteration 2 RMS(Cart)= 0.00060679 RMS(Int)= 0.00062063 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00062063 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.74570 -0.00217 0.00710 -0.01573 -0.00862 4.73708 R2 4.70115 -0.00188 0.00495 -0.01583 -0.01089 4.69026 R3 3.95008 0.00217 -0.00819 0.01370 0.00551 3.95559 R4 3.94146 0.00257 -0.00653 0.01542 0.00889 3.95035 R5 4.76296 -0.00502 0.00453 -0.02879 -0.02425 4.73871 R6 4.73427 -0.00114 0.00786 -0.00965 -0.00180 4.73247 R7 3.92733 0.00570 -0.01683 0.03894 0.02211 3.94944 R8 3.92171 0.00606 -0.01683 0.04127 0.02445 3.94616 A1 1.63317 -0.00332 -0.01042 -0.01763 -0.02843 1.60473 A2 1.88984 0.00155 0.00616 0.00978 0.01522 1.90506 A3 1.91904 0.00071 -0.00002 0.00239 0.00048 1.91952 A4 1.91823 -0.00077 -0.00682 -0.00268 -0.00947 1.90876 A5 1.97871 -0.00282 -0.01392 -0.01843 -0.03295 1.94576 A6 2.07264 0.00337 0.02107 0.01955 0.03989 2.11254 A7 1.62192 -0.00282 -0.01037 -0.01594 -0.02672 1.59520 A8 1.93775 -0.00178 -0.01128 -0.00804 -0.01945 1.91830 A9 1.95436 -0.00186 -0.01088 -0.01192 -0.02337 1.93099 A10 1.89324 0.00114 0.00100 0.00844 0.00838 1.90161 A11 1.92489 0.00036 -0.00005 0.00131 -0.00019 1.92471 A12 2.07690 0.00359 0.02570 0.01884 0.04399 2.12088 A13 1.50649 0.00345 0.01042 0.01853 0.02939 1.53588 A14 1.52108 0.00267 0.01032 0.01502 0.02568 1.54676 D1 -0.02307 -0.00022 -0.00144 -0.00040 -0.00167 -0.02474 D2 1.93742 -0.00200 -0.01124 -0.00804 -0.01990 1.91753 D3 -2.05563 0.00413 0.01905 0.02685 0.04611 -2.00952 D4 0.02319 0.00021 0.00144 0.00032 0.00157 0.02476 D5 -1.91251 0.00006 0.00107 -0.00247 -0.00166 -1.91417 D6 2.00492 -0.00137 -0.00944 -0.01053 -0.01872 1.98620 D7 0.02289 0.00022 0.00142 0.00038 0.00162 0.02451 D8 1.96152 -0.00012 -0.00564 0.00106 -0.00393 1.95759 D9 -1.95403 0.00155 0.01027 0.00902 0.01834 -1.93569 D10 -0.02309 -0.00022 -0.00145 -0.00039 -0.00166 -0.02475 D11 -2.00089 0.00254 0.01481 0.01270 0.02788 -1.97301 D12 1.97941 -0.00339 -0.01831 -0.01995 -0.03829 1.94112 Item Value Threshold Converged? Maximum Force 0.006063 0.000450 NO RMS Force 0.002660 0.000300 NO Maximum Displacement 0.072065 0.001800 NO RMS Displacement 0.030849 0.001200 NO Predicted change in Energy=-9.177805D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.780035 -1.443329 -0.099350 2 13 0 -3.962636 -2.818900 0.235182 3 35 0 -3.071471 -0.475114 0.210004 4 35 0 -1.656731 -3.763720 -0.013256 5 17 0 -0.113744 -1.024673 -2.039015 6 17 0 0.408487 -1.011702 1.565291 7 17 0 -4.685671 -3.285012 2.139877 8 17 0 -5.088488 -3.196723 -1.482477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.483253 0.000000 3 Br 2.506755 2.507617 0.000000 4 Br 2.481979 2.504317 3.586957 0.000000 5 Cl 2.093208 4.817177 3.756096 3.739905 0.000000 6 Cl 2.090434 4.913438 3.772908 3.785570 3.641966 7 Cl 4.864147 2.089953 3.771681 3.746948 6.593542 8 Cl 4.852855 2.088216 3.786820 3.775851 5.456703 6 7 8 6 Cl 0.000000 7 Cl 5.607899 0.000000 8 Cl 6.654318 3.645752 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 -1.736299 -0.013850 -0.011933 2 13 0 1.746849 0.002623 0.009610 3 35 0 -0.009340 0.970317 1.515434 4 35 0 0.003085 -0.918845 -1.533693 5 17 0 -2.695283 -1.597072 0.965449 6 17 0 -2.834414 1.512154 -0.925920 7 17 0 2.773274 1.539538 -0.966222 8 17 0 2.761234 -1.552006 0.966061 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5199713 0.2975609 0.2901200 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 749.0959148938 Hartrees. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 678 LenP2D= 3976. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.19D-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= 0.882736 -0.469821 -0.000942 0.006638 Ang= -56.05 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.40614202 A.U. after 10 cycles NFock= 10 Conv=0.59D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 678 LenP2D= 3976. 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 -0.001660802 0.001394266 -0.001157467 2 13 0.002796471 0.001865219 0.000764316 3 35 0.000447388 -0.003362170 -0.000207201 4 35 -0.001029548 0.000430884 0.000265713 5 17 0.000160192 0.000015610 -0.000470624 6 17 0.000012863 -0.000461636 0.001047486 7 17 -0.000436405 0.000031096 0.001033562 8 17 -0.000290159 0.000086732 -0.001275785 ------------------------------------------------------------------- Cartesian Forces: Max 0.003362170 RMS 0.001213223 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002631452 RMS 0.000791122 Search for a local minimum. Step number 7 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 7 DE= -1.11D-03 DEPred=-9.18D-04 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 1.28D-01 DXNew= 2.1311D+00 3.8459D-01 Trust test= 1.21D+00 RLast= 1.28D-01 DXMaxT set to 1.27D+00 ITU= 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05366 0.06530 0.11672 0.13726 0.16015 Eigenvalues --- 0.16152 0.16455 0.16705 0.16940 0.17088 Eigenvalues --- 0.17092 0.17270 0.18367 0.18822 0.19300 Eigenvalues --- 0.19981 0.25865 0.32575 RFO step: Lambda=-7.37232729D-05 EMin= 5.36596702D-02 Quartic linear search produced a step of 0.25828. Iteration 1 RMS(Cart)= 0.00969375 RMS(Int)= 0.00010449 Iteration 2 RMS(Cart)= 0.00005707 RMS(Int)= 0.00009234 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009234 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.73708 -0.00164 -0.00223 -0.01067 -0.01288 4.72420 R2 4.69026 0.00002 -0.00281 -0.00175 -0.00456 4.68570 R3 3.95559 0.00049 0.00142 0.00100 0.00242 3.95801 R4 3.95035 0.00074 0.00229 0.00214 0.00444 3.95478 R5 4.73871 -0.00263 -0.00626 -0.01075 -0.01701 4.72170 R6 4.73247 -0.00116 -0.00046 -0.00863 -0.00911 4.72337 R7 3.94944 0.00109 0.00571 0.00066 0.00637 3.95581 R8 3.94616 0.00119 0.00631 0.00087 0.00718 3.95334 A1 1.60473 -0.00038 -0.00734 0.00141 -0.00597 1.59876 A2 1.90506 0.00038 0.00393 0.00107 0.00491 1.90997 A3 1.91952 -0.00006 0.00012 -0.00094 -0.00113 1.91839 A4 1.90876 0.00019 -0.00245 0.00409 0.00166 1.91041 A5 1.94576 -0.00118 -0.00851 -0.00400 -0.01261 1.93315 A6 2.11254 0.00077 0.01030 -0.00095 0.00924 2.12177 A7 1.59520 0.00009 -0.00690 0.00288 -0.00407 1.59113 A8 1.91830 -0.00032 -0.00502 0.00243 -0.00258 1.91572 A9 1.93099 -0.00063 -0.00604 -0.00090 -0.00703 1.92396 A10 1.90161 0.00044 0.00216 0.00297 0.00503 1.90664 A11 1.92471 -0.00027 -0.00005 -0.00192 -0.00217 1.92253 A12 2.12088 0.00057 0.01136 -0.00362 0.00764 2.12853 A13 1.53588 0.00047 0.00759 -0.00099 0.00668 1.54255 A14 1.54676 -0.00017 0.00663 -0.00326 0.00340 1.55016 D1 -0.02474 -0.00004 -0.00043 0.00099 0.00058 -0.02416 D2 1.91753 0.00008 -0.00514 0.00610 0.00087 1.91840 D3 -2.00952 0.00140 0.01191 0.00492 0.01686 -1.99266 D4 0.02476 0.00004 0.00041 -0.00100 -0.00062 0.02415 D5 -1.91417 -0.00025 -0.00043 -0.00340 -0.00384 -1.91801 D6 1.98620 -0.00043 -0.00483 -0.00220 -0.00682 1.97938 D7 0.02451 0.00005 0.00042 -0.00094 -0.00055 0.02396 D8 1.95759 0.00050 -0.00102 0.00380 0.00283 1.96043 D9 -1.93569 0.00043 0.00474 0.00010 0.00471 -1.93098 D10 -0.02475 -0.00004 -0.00043 0.00100 0.00059 -0.02415 D11 -1.97301 0.00019 0.00720 -0.00318 0.00410 -1.96891 D12 1.94112 -0.00074 -0.00989 0.00086 -0.00904 1.93208 Item Value Threshold Converged? Maximum Force 0.002631 0.000450 NO RMS Force 0.000791 0.000300 NO Maximum Displacement 0.022246 0.001800 NO RMS Displacement 0.009711 0.001200 NO Predicted change in Energy=-9.208213D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.781389 -1.438202 -0.105717 2 13 0 -3.960379 -2.822020 0.239306 3 35 0 -3.072027 -0.486886 0.206786 4 35 0 -1.656043 -3.756567 -0.013975 5 17 0 -0.112384 -1.021144 -2.046177 6 17 0 0.397912 -1.023283 1.572623 7 17 0 -4.683463 -3.277684 2.150205 8 17 0 -5.082516 -3.193387 -1.486795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.484246 0.000000 3 Br 2.499937 2.498615 0.000000 4 Br 2.479566 2.499498 3.569952 0.000000 5 Cl 2.094491 4.824277 3.757760 3.741025 0.000000 6 Cl 2.092781 4.899785 3.767454 3.769200 3.654602 7 Cl 4.868168 2.093327 3.763264 3.752103 6.602754 8 Cl 4.846416 2.092016 3.772987 3.771881 5.452867 6 7 8 6 Cl 0.000000 7 Cl 5.588944 0.000000 8 Cl 6.641121 3.659798 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 -1.737977 -0.006379 -0.007682 2 13 0 1.746252 -0.003750 0.002835 3 35 0 -0.000417 0.143130 1.783468 4 35 0 -0.004676 -0.092390 -1.778705 5 17 0 -2.705132 -1.860298 0.112673 6 17 0 -2.813607 1.785973 -0.108817 7 17 0 2.775221 1.814306 -0.130993 8 17 0 2.747678 -1.836700 0.121037 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5206897 0.2977178 0.2916641 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 749.0505028486 Hartrees. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 678 LenP2D= 3978. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.16D-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= 0.970354 -0.241680 -0.000687 0.002036 Ang= -27.97 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.40624506 A.U. after 9 cycles NFock= 9 Conv=0.59D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 678 LenP2D= 3978. 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 -0.000840178 0.001147341 -0.000651620 2 13 0.001602820 0.001120936 0.000607203 3 35 0.000122432 -0.001375475 -0.000142965 4 35 -0.000754202 -0.000796305 0.000096923 5 17 0.000063838 0.000076958 0.000134048 6 17 -0.000123728 -0.000242790 0.000202547 7 17 -0.000159291 0.000027296 -0.000120049 8 17 0.000088309 0.000042040 -0.000126088 ------------------------------------------------------------------- Cartesian Forces: Max 0.001602820 RMS 0.000645176 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001335658 RMS 0.000430375 Search for a local minimum. Step number 8 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 DE= -1.03D-04 DEPred=-9.21D-05 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 4.10D-02 DXNew= 2.1311D+00 1.2291D-01 Trust test= 1.12D+00 RLast= 4.10D-02 DXMaxT set to 1.27D+00 ITU= 1 1 1 1 0 0 1 0 Eigenvalues --- 0.05065 0.06439 0.08230 0.14290 0.15954 Eigenvalues --- 0.16075 0.16496 0.16760 0.16923 0.17088 Eigenvalues --- 0.17098 0.17299 0.18435 0.18954 0.19226 Eigenvalues --- 0.21572 0.26200 0.32557 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-1.77553319D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.45240 -0.45240 Iteration 1 RMS(Cart)= 0.00659968 RMS(Int)= 0.00002084 Iteration 2 RMS(Cart)= 0.00001893 RMS(Int)= 0.00001226 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001226 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.72420 -0.00088 -0.00583 -0.00539 -0.01122 4.71298 R2 4.68570 0.00070 -0.00206 0.00224 0.00018 4.68588 R3 3.95801 -0.00009 0.00110 -0.00086 0.00023 3.95825 R4 3.95478 0.00005 0.00201 -0.00024 0.00177 3.95655 R5 4.72170 -0.00134 -0.00770 -0.00442 -0.01212 4.70958 R6 4.72337 -0.00069 -0.00412 -0.00449 -0.00861 4.71475 R7 3.95581 -0.00006 0.00288 -0.00091 0.00198 3.95779 R8 3.95334 0.00005 0.00325 -0.00013 0.00312 3.95645 A1 1.59876 0.00031 -0.00270 0.00248 -0.00023 1.59853 A2 1.90997 0.00007 0.00222 0.00039 0.00261 1.91258 A3 1.91839 -0.00013 -0.00051 -0.00070 -0.00126 1.91713 A4 1.91041 0.00021 0.00075 0.00237 0.00312 1.91353 A5 1.93315 -0.00058 -0.00571 -0.00264 -0.00836 1.92479 A6 2.12177 0.00016 0.00418 -0.00097 0.00320 2.12497 A7 1.59113 0.00071 -0.00184 0.00370 0.00185 1.59298 A8 1.91572 -0.00004 -0.00117 0.00155 0.00038 1.91610 A9 1.92396 -0.00032 -0.00318 -0.00098 -0.00417 1.91980 A10 1.90664 0.00020 0.00227 0.00185 0.00413 1.91077 A11 1.92253 -0.00035 -0.00098 -0.00196 -0.00296 1.91957 A12 2.12853 -0.00001 0.00346 -0.00244 0.00101 2.12954 A13 1.54255 -0.00028 0.00302 -0.00228 0.00075 1.54331 A14 1.55016 -0.00074 0.00154 -0.00386 -0.00232 1.54784 D1 -0.02416 0.00002 0.00026 0.00091 0.00118 -0.02298 D2 1.91840 0.00037 0.00039 0.00449 0.00488 1.92328 D3 -1.99266 0.00054 0.00763 0.00288 0.01051 -1.98215 D4 0.02415 -0.00002 -0.00028 -0.00091 -0.00119 0.02295 D5 -1.91801 -0.00025 -0.00174 -0.00270 -0.00443 -1.92244 D6 1.97938 -0.00014 -0.00309 -0.00111 -0.00416 1.97522 D7 0.02396 -0.00001 -0.00025 -0.00087 -0.00113 0.02284 D8 1.96043 0.00048 0.00128 0.00282 0.00410 1.96452 D9 -1.93098 0.00013 0.00213 -0.00009 0.00203 -1.92894 D10 -0.02415 0.00002 0.00027 0.00092 0.00119 -0.02296 D11 -1.96891 -0.00024 0.00186 -0.00245 -0.00060 -1.96951 D12 1.93208 -0.00010 -0.00409 0.00102 -0.00306 1.92902 Item Value Threshold Converged? Maximum Force 0.001336 0.000450 NO RMS Force 0.000430 0.000300 NO Maximum Displacement 0.018034 0.001800 NO RMS Displacement 0.006606 0.001200 NO Predicted change in Energy=-2.820406D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.785452 -1.436636 -0.110290 2 13 0 -3.955037 -2.821733 0.242814 3 35 0 -3.072007 -0.491540 0.203556 4 35 0 -1.656189 -3.756423 -0.014829 5 17 0 -0.112205 -1.016668 -2.048788 6 17 0 0.388369 -1.032053 1.575566 7 17 0 -4.681913 -3.272267 2.154636 8 17 0 -5.075854 -3.191853 -1.486409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.476988 0.000000 3 Br 2.494000 2.492204 0.000000 4 Br 2.479659 2.494940 3.565346 0.000000 5 Cl 2.094614 4.824630 3.756227 3.745281 0.000000 6 Cl 2.093718 4.883069 3.761485 3.759224 3.658791 7 Cl 4.866399 2.094373 3.759116 3.754464 6.605962 8 Cl 4.835498 2.093664 3.763386 3.765422 5.448441 6 7 8 6 Cl 0.000000 7 Cl 5.573298 0.000000 8 Cl 6.625569 3.663177 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 -1.735591 -0.005524 -0.003918 2 13 0 1.741393 -0.004440 0.000685 3 35 0 0.001808 0.047584 1.784562 4 35 0 -0.005677 -0.000357 -1.780454 5 17 0 -2.712935 -1.857970 0.021533 6 17 0 -2.796143 1.799657 -0.018348 7 17 0 2.777114 1.815604 -0.032781 8 17 0 2.735494 -1.846903 0.023611 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5208543 0.2983480 0.2926629 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 749.4799680434 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= 3981. 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= 0.999660 -0.026044 -0.000190 0.001491 Ang= -2.99 deg. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.40627847 A.U. after 8 cycles NFock= 8 Conv=0.35D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3981. 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 -0.000155667 0.000915598 -0.000308824 2 13 0.000669642 0.000486662 0.000387048 3 35 -0.000117082 -0.000283576 -0.000073176 4 35 -0.000464135 -0.001113642 -0.000002397 5 17 0.000037854 0.000045543 0.000258564 6 17 -0.000118713 -0.000107469 -0.000095616 7 17 -0.000029992 0.000042568 -0.000437185 8 17 0.000178091 0.000014317 0.000271587 ------------------------------------------------------------------- Cartesian Forces: Max 0.001113642 RMS 0.000395430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000889710 RMS 0.000309374 Search for a local minimum. Step number 9 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 DE= -3.34D-05 DEPred=-2.82D-05 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 2.69D-02 DXNew= 2.1311D+00 8.0669D-02 Trust test= 1.18D+00 RLast= 2.69D-02 DXMaxT set to 1.27D+00 ITU= 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.04101 0.06329 0.06673 0.14569 0.15900 Eigenvalues --- 0.16062 0.16485 0.16743 0.16991 0.17087 Eigenvalues --- 0.17099 0.17343 0.18437 0.18587 0.19186 Eigenvalues --- 0.23276 0.25977 0.30779 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda=-8.71528968D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.70015 -2.43376 0.73361 Iteration 1 RMS(Cart)= 0.00698090 RMS(Int)= 0.00003438 Iteration 2 RMS(Cart)= 0.00002021 RMS(Int)= 0.00002947 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002947 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.71298 -0.00025 -0.00962 0.00120 -0.00843 4.70454 R2 4.68588 0.00089 0.00364 0.00337 0.00701 4.69289 R3 3.95825 -0.00022 -0.00138 -0.00008 -0.00146 3.95679 R4 3.95655 -0.00016 -0.00024 0.00009 -0.00015 3.95640 R5 4.70958 -0.00048 -0.00812 0.00078 -0.00733 4.70225 R6 4.71475 -0.00028 -0.00796 0.00038 -0.00758 4.70718 R7 3.95779 -0.00040 -0.00132 -0.00063 -0.00195 3.95584 R8 3.95645 -0.00032 0.00003 -0.00051 -0.00049 3.95597 A1 1.59853 0.00037 0.00399 -0.00030 0.00367 1.60220 A2 1.91258 0.00000 0.00083 0.00099 0.00181 1.91438 A3 1.91713 -0.00008 -0.00131 0.00011 -0.00111 1.91603 A4 1.91353 0.00012 0.00409 -0.00029 0.00379 1.91733 A5 1.92479 -0.00024 -0.00496 -0.00170 -0.00663 1.91817 A6 2.12497 -0.00007 -0.00134 0.00088 -0.00044 2.12453 A7 1.59298 0.00067 0.00613 0.00044 0.00659 1.59957 A8 1.91610 0.00003 0.00254 -0.00073 0.00176 1.91786 A9 1.91980 -0.00013 -0.00193 -0.00088 -0.00277 1.91702 A10 1.91077 0.00009 0.00333 0.00081 0.00412 1.91489 A11 1.91957 -0.00025 -0.00344 -0.00049 -0.00390 1.91567 A12 2.12954 -0.00018 -0.00390 0.00074 -0.00314 2.12640 A13 1.54331 -0.00038 -0.00361 0.00013 -0.00351 1.53980 A14 1.54784 -0.00066 -0.00644 -0.00023 -0.00666 1.54119 D1 -0.02298 0.00004 0.00158 0.00070 0.00227 -0.02071 D2 1.92328 0.00032 0.00766 0.00044 0.00812 1.93140 D3 -1.98215 0.00016 0.00550 0.00264 0.00814 -1.97401 D4 0.02295 -0.00004 -0.00158 -0.00069 -0.00227 0.02068 D5 -1.92244 -0.00021 -0.00472 -0.00159 -0.00633 -1.92877 D6 1.97522 -0.00001 -0.00207 -0.00101 -0.00315 1.97206 D7 0.02284 -0.00003 -0.00151 -0.00068 -0.00219 0.02064 D8 1.96452 0.00034 0.00489 0.00025 0.00516 1.96968 D9 -1.92894 -0.00001 0.00000 -0.00017 -0.00015 -1.92909 D10 -0.02296 0.00004 0.00159 0.00069 0.00227 -0.02069 D11 -1.96951 -0.00027 -0.00402 0.00117 -0.00291 -1.97242 D12 1.92902 0.00013 0.00142 -0.00016 0.00125 1.93027 Item Value Threshold Converged? Maximum Force 0.000890 0.000450 NO RMS Force 0.000309 0.000300 NO Maximum Displacement 0.018310 0.001800 NO RMS Displacement 0.006983 0.001200 NO Predicted change in Energy=-9.524759D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.791307 -1.436432 -0.114170 2 13 0 -3.947609 -2.819711 0.246216 3 35 0 -3.072734 -0.490722 0.199715 4 35 0 -1.656867 -3.762046 -0.016931 5 17 0 -0.111363 -1.010982 -2.048294 6 17 0 0.378680 -1.040131 1.576211 7 17 0 -4.680223 -3.267128 2.155451 8 17 0 -5.068865 -3.192021 -1.481940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.464906 0.000000 3 Br 2.489538 2.488324 0.000000 4 Br 2.483371 2.490931 3.571158 0.000000 5 Cl 2.093841 4.822143 3.754189 3.752782 0.000000 6 Cl 2.093636 4.863391 3.756175 3.753715 3.657599 7 Cl 4.860688 2.093343 3.757306 3.755645 6.605767 8 Cl 4.821866 2.093407 3.756264 3.756715 5.445597 6 7 8 6 Cl 0.000000 7 Cl 5.557656 0.000000 8 Cl 6.607471 3.658865 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 -1.731092 -0.004463 -0.002395 2 13 0 1.733812 -0.004465 0.001207 3 35 0 0.000374 -0.020601 1.786337 4 35 0 -0.002213 0.063035 -1.783841 5 17 0 -2.721457 -1.848853 -0.042069 6 17 0 -2.779316 1.807310 0.042515 7 17 0 2.778338 1.809258 0.039373 8 17 0 2.724140 -1.848254 -0.044047 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5203521 0.2993062 0.2931876 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 750.2033986413 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= 3981. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.01D-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= 0.999833 -0.018239 0.000366 0.001439 Ang= -2.10 deg. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.40630166 A.U. after 8 cycles NFock= 8 Conv=0.51D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3981. 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 0.000296254 0.000516284 -0.000026046 2 13 0.000086688 0.000011931 0.000067021 3 35 -0.000147330 0.000052268 -0.000023616 4 35 -0.000196967 -0.000549699 -0.000054459 5 17 0.000020183 -0.000022108 0.000049630 6 17 -0.000013594 -0.000010438 -0.000021231 7 17 -0.000035020 0.000014635 -0.000024638 8 17 -0.000010214 -0.000012872 0.000033340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000549699 RMS 0.000176021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000542922 RMS 0.000103622 Search for a local minimum. Step number 10 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 DE= -2.32D-05 DEPred=-9.52D-06 R= 2.43D+00 TightC=F SS= 1.41D+00 RLast= 2.66D-02 DXNew= 2.1311D+00 7.9719D-02 Trust test= 2.43D+00 RLast= 2.66D-02 DXMaxT set to 1.27D+00 ITU= 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.03405 0.06494 0.07263 0.14124 0.15007 Eigenvalues --- 0.16016 0.16189 0.16629 0.16982 0.17077 Eigenvalues --- 0.17092 0.17331 0.17790 0.18404 0.19154 Eigenvalues --- 0.21195 0.26120 0.27798 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 RFO step: Lambda=-9.33935499D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.03266 -2.58697 2.20132 -0.64701 Iteration 1 RMS(Cart)= 0.00200783 RMS(Int)= 0.00002488 Iteration 2 RMS(Cart)= 0.00000210 RMS(Int)= 0.00002481 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002481 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.70454 0.00012 0.00039 -0.00004 0.00037 4.70491 R2 4.69289 0.00054 0.00402 0.00146 0.00548 4.69837 R3 3.95679 -0.00004 -0.00030 -0.00030 -0.00060 3.95618 R4 3.95640 -0.00003 -0.00004 -0.00011 -0.00015 3.95625 R5 4.70225 0.00001 0.00025 0.00008 0.00033 4.70258 R6 4.70718 0.00001 -0.00033 -0.00040 -0.00073 4.70644 R7 3.95584 -0.00001 -0.00096 0.00082 -0.00014 3.95571 R8 3.95597 -0.00002 -0.00070 0.00067 -0.00003 3.95594 A1 1.60220 -0.00004 0.00029 -0.00027 0.00002 1.60222 A2 1.91438 0.00005 0.00099 -0.00011 0.00089 1.91528 A3 1.91603 0.00003 0.00008 0.00006 0.00005 1.91608 A4 1.91733 -0.00002 0.00014 -0.00006 0.00009 1.91741 A5 1.91817 0.00000 -0.00201 0.00042 -0.00162 1.91654 A6 2.12453 -0.00003 0.00055 -0.00009 0.00045 2.12498 A7 1.59957 0.00010 0.00129 0.00011 0.00139 1.60096 A8 1.91786 -0.00001 -0.00044 0.00012 -0.00028 1.91758 A9 1.91702 -0.00002 -0.00093 0.00003 -0.00093 1.91610 A10 1.91489 0.00005 0.00110 0.00020 0.00132 1.91621 A11 1.91567 -0.00002 -0.00083 -0.00003 -0.00089 1.91478 A12 2.12640 -0.00006 0.00014 -0.00032 -0.00019 2.12621 A13 1.53980 0.00001 -0.00048 0.00020 -0.00026 1.53954 A14 1.54119 -0.00007 -0.00107 -0.00001 -0.00109 1.54009 D1 -0.02071 0.00004 0.00089 0.00056 0.00145 -0.01926 D2 1.93140 0.00001 0.00136 0.00037 0.00171 1.93311 D3 -1.97401 0.00004 0.00298 0.00020 0.00318 -1.97083 D4 0.02068 -0.00004 -0.00088 -0.00055 -0.00144 0.01924 D5 -1.92877 -0.00007 -0.00213 -0.00032 -0.00243 -1.93120 D6 1.97206 -0.00002 -0.00120 -0.00053 -0.00166 1.97040 D7 0.02064 -0.00004 -0.00087 -0.00055 -0.00142 0.01923 D8 1.96968 0.00006 0.00079 -0.00026 0.00051 1.97020 D9 -1.92909 -0.00005 -0.00027 -0.00056 -0.00085 -1.92994 D10 -0.02069 0.00004 0.00088 0.00055 0.00144 -0.01925 D11 -1.97242 0.00000 0.00057 0.00034 0.00096 -1.97146 D12 1.93027 0.00006 0.00020 0.00063 0.00084 1.93110 Item Value Threshold Converged? Maximum Force 0.000543 0.000450 NO RMS Force 0.000104 0.000300 YES Maximum Displacement 0.004012 0.001800 NO RMS Displacement 0.002008 0.001200 NO Predicted change in Energy=-8.012161D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.791576 -1.435191 -0.115123 2 13 0 -3.946709 -2.820174 0.246964 3 35 0 -3.073664 -0.490358 0.198126 4 35 0 -1.657277 -3.763892 -0.018928 5 17 0 -0.109252 -1.009358 -2.047980 6 17 0 0.376557 -1.042031 1.577173 7 17 0 -4.679486 -3.265464 2.156555 8 17 0 -5.068881 -3.192705 -1.480533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.464700 0.000000 3 Br 2.489732 2.488500 0.000000 4 Br 2.486270 2.490542 3.573414 0.000000 5 Cl 2.093522 4.824095 3.755275 3.755114 0.000000 6 Cl 2.093555 4.860234 3.756347 3.754004 3.657706 7 Cl 4.860686 2.093271 3.757036 3.756981 6.607205 8 Cl 4.821674 2.093393 3.755192 3.755208 5.448570 6 7 8 6 Cl 0.000000 7 Cl 5.553640 0.000000 8 Cl 6.605131 3.658597 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 -1.731626 -0.004057 -0.001151 2 13 0 1.733073 -0.004224 0.000724 3 35 0 0.000641 -0.012384 1.787129 4 35 0 -0.001376 0.051954 -1.785705 5 17 0 -2.725277 -1.846493 -0.031526 6 17 0 -2.775624 1.810313 0.032060 7 17 0 2.778016 1.809321 0.031310 8 17 0 2.723292 -1.848275 -0.034448 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5200247 0.2993517 0.2931193 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 750.1966059766 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= 3981. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.01D-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= 0.999996 0.002676 0.000037 0.000307 Ang= 0.31 deg. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.40630423 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= 3981. 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 0.000156359 0.000250643 0.000079948 2 13 0.000069485 -0.000027453 0.000010660 3 35 -0.000024445 -0.000007168 -0.000034958 4 35 -0.000150650 -0.000201856 -0.000044389 5 17 0.000018751 -0.000010443 -0.000009253 6 17 -0.000001036 0.000014271 -0.000015533 7 17 -0.000018378 0.000002314 0.000006495 8 17 -0.000050086 -0.000020307 0.000007031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000250643 RMS 0.000084407 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000257740 RMS 0.000057237 Search for a local minimum. Step number 11 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 DE= -2.57D-06 DEPred=-8.01D-07 R= 3.21D+00 TightC=F SS= 1.41D+00 RLast= 8.61D-03 DXNew= 2.1311D+00 2.5825D-02 Trust test= 3.21D+00 RLast= 8.61D-03 DXMaxT set to 1.27D+00 ITU= 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.02318 0.06691 0.07157 0.09990 0.14584 Eigenvalues --- 0.15820 0.16131 0.16484 0.16780 0.17079 Eigenvalues --- 0.17108 0.17240 0.17746 0.18377 0.19087 Eigenvalues --- 0.20098 0.23237 0.27930 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-4.00129169D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.08128 -1.42874 0.75996 -0.58191 0.16941 Iteration 1 RMS(Cart)= 0.00206847 RMS(Int)= 0.00000606 Iteration 2 RMS(Cart)= 0.00000161 RMS(Int)= 0.00000589 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000589 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.70491 0.00003 0.00088 -0.00033 0.00055 4.70546 R2 4.69837 0.00026 0.00433 0.00060 0.00494 4.70330 R3 3.95618 0.00001 -0.00046 0.00030 -0.00016 3.95603 R4 3.95625 -0.00001 -0.00013 -0.00005 -0.00018 3.95606 R5 4.70258 0.00002 0.00079 -0.00018 0.00061 4.70319 R6 4.70644 -0.00003 -0.00017 -0.00059 -0.00076 4.70568 R7 3.95571 0.00001 0.00027 -0.00017 0.00010 3.95581 R8 3.95594 0.00002 0.00021 0.00011 0.00031 3.95625 A1 1.60222 -0.00009 -0.00034 -0.00034 -0.00068 1.60154 A2 1.91528 0.00003 0.00058 0.00008 0.00066 1.91594 A3 1.91608 0.00003 0.00011 0.00014 0.00028 1.91636 A4 1.91741 -0.00002 -0.00022 -0.00007 -0.00029 1.91712 A5 1.91654 0.00006 -0.00076 0.00034 -0.00042 1.91613 A6 2.12498 -0.00002 0.00039 -0.00018 0.00022 2.12520 A7 1.60096 -0.00002 0.00067 -0.00011 0.00056 1.60152 A8 1.91758 0.00001 -0.00032 0.00004 -0.00029 1.91729 A9 1.91610 0.00002 -0.00057 0.00030 -0.00026 1.91584 A10 1.91621 0.00003 0.00084 0.00015 0.00099 1.91720 A11 1.91478 0.00004 -0.00046 0.00028 -0.00018 1.91460 A12 2.12621 -0.00006 0.00000 -0.00053 -0.00052 2.12569 A13 1.53954 0.00007 0.00012 0.00029 0.00040 1.53994 A14 1.54009 0.00004 -0.00040 0.00018 -0.00022 1.53988 D1 -0.01926 0.00003 0.00116 0.00062 0.00178 -0.01748 D2 1.93311 -0.00002 0.00089 0.00042 0.00132 1.93443 D3 -1.97083 0.00000 0.00209 0.00037 0.00246 -1.96837 D4 0.01924 -0.00003 -0.00116 -0.00062 -0.00178 0.01747 D5 -1.93120 -0.00002 -0.00160 -0.00055 -0.00216 -1.93337 D6 1.97040 -0.00003 -0.00127 -0.00055 -0.00183 1.96857 D7 0.01923 -0.00003 -0.00114 -0.00062 -0.00176 0.01747 D8 1.97020 -0.00001 -0.00003 -0.00050 -0.00052 1.96968 D9 -1.92994 -0.00006 -0.00082 -0.00093 -0.00174 -1.93169 D10 -0.01925 0.00003 0.00116 0.00062 0.00178 -0.01747 D11 -1.97146 0.00003 0.00110 0.00060 0.00169 -1.96977 D12 1.93110 0.00005 0.00074 0.00095 0.00169 1.93279 Item Value Threshold Converged? Maximum Force 0.000258 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.005600 0.001800 NO RMS Displacement 0.002068 0.001200 NO Predicted change in Energy=-8.500744D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.791017 -1.433974 -0.115486 2 13 0 -3.946522 -2.820827 0.247201 3 35 0 -3.074168 -0.490453 0.196276 4 35 0 -1.658058 -3.765052 -0.021419 5 17 0 -0.106289 -1.007901 -2.047349 6 17 0 0.375287 -1.042804 1.578411 7 17 0 -4.678595 -3.264267 2.157551 8 17 0 -5.070927 -3.193895 -1.478929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.465850 0.000000 3 Br 2.490022 2.488822 0.000000 4 Br 2.488882 2.490137 3.574319 0.000000 5 Cl 2.093439 4.826909 3.756316 3.756895 0.000000 6 Cl 2.093457 4.859168 3.756878 3.755607 3.657768 7 Cl 4.861063 2.093324 3.756970 3.757970 6.608960 8 Cl 4.824307 2.093560 3.755257 3.754761 5.454292 6 7 8 6 Cl 0.000000 7 Cl 5.550858 0.000000 8 Cl 6.605738 3.658260 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 -1.732817 -0.003583 -0.000330 2 13 0 1.733033 -0.003774 0.000452 3 35 0 0.000567 0.012794 1.787216 4 35 0 -0.000389 0.023322 -1.787087 5 17 0 -2.728987 -1.844810 -0.004086 6 17 0 -2.773853 1.812672 0.004757 7 17 0 2.777004 1.810640 0.005652 8 17 0 2.725305 -1.847233 -0.006681 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5199090 0.2992418 0.2929642 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 750.0939801452 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= 6.02D-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= 0.999972 0.007462 0.000080 0.000095 Ang= 0.86 deg. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.40630504 A.U. after 7 cycles NFock= 7 Conv=0.49D-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 0.000003832 0.000034586 0.000091439 2 13 0.000033567 -0.000051409 -0.000039509 3 35 0.000061793 -0.000040406 -0.000043992 4 35 -0.000075344 0.000057815 -0.000029906 5 17 0.000003112 -0.000008342 -0.000004804 6 17 -0.000001545 0.000012524 -0.000009500 7 17 0.000007692 -0.000000524 0.000004071 8 17 -0.000033108 -0.000004243 0.000032201 ------------------------------------------------------------------- Cartesian Forces: Max 0.000091439 RMS 0.000038069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000067280 RMS 0.000035969 Search for a local minimum. Step number 12 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 DE= -8.05D-07 DEPred=-8.50D-07 R= 9.46D-01 Trust test= 9.46D-01 RLast= 8.15D-03 DXMaxT set to 1.27D+00 ITU= 0 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.01645 0.05137 0.06705 0.11696 0.14909 Eigenvalues --- 0.15723 0.16229 0.16453 0.16992 0.17084 Eigenvalues --- 0.17107 0.17248 0.17775 0.18430 0.19045 Eigenvalues --- 0.20053 0.21847 0.28561 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.30926654D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.20453 -2.01947 0.85681 -0.03976 -0.00211 Iteration 1 RMS(Cart)= 0.00187799 RMS(Int)= 0.00000128 Iteration 2 RMS(Cart)= 0.00000129 RMS(Int)= 0.00000048 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.70546 -0.00005 -0.00002 -0.00026 -0.00027 4.70519 R2 4.70330 0.00000 0.00177 0.00014 0.00192 4.70522 R3 3.95603 0.00000 0.00024 -0.00029 -0.00005 3.95598 R4 3.95606 -0.00001 -0.00010 -0.00006 -0.00016 3.95590 R5 4.70319 0.00002 0.00013 0.00004 0.00017 4.70336 R6 4.70568 -0.00006 -0.00066 -0.00024 -0.00089 4.70478 R7 3.95581 0.00000 0.00015 -0.00006 0.00010 3.95591 R8 3.95625 -0.00001 0.00039 -0.00036 0.00002 3.95628 A1 1.60154 -0.00006 -0.00068 -0.00010 -0.00079 1.60075 A2 1.91594 0.00001 0.00014 0.00006 0.00021 1.91614 A3 1.91636 0.00002 0.00024 0.00009 0.00033 1.91669 A4 1.91712 -0.00002 -0.00026 -0.00018 -0.00043 1.91669 A5 1.91613 0.00005 0.00053 -0.00003 0.00049 1.91662 A6 2.12520 -0.00001 -0.00011 0.00010 -0.00001 2.12518 A7 1.60152 -0.00006 -0.00018 -0.00009 -0.00027 1.60125 A8 1.91729 0.00001 -0.00005 -0.00012 -0.00017 1.91712 A9 1.91584 0.00003 0.00032 -0.00002 0.00030 1.91613 A10 1.91720 0.00000 0.00030 -0.00001 0.00029 1.91749 A11 1.91460 0.00006 0.00034 0.00022 0.00056 1.91516 A12 2.12569 -0.00004 -0.00060 0.00000 -0.00060 2.12509 A13 1.53994 0.00006 0.00055 0.00012 0.00067 1.54062 A14 1.53988 0.00007 0.00035 0.00009 0.00044 1.54031 D1 -0.01748 0.00002 0.00107 0.00051 0.00158 -0.01590 D2 1.93443 -0.00002 0.00054 0.00029 0.00083 1.93526 D3 -1.96837 -0.00001 0.00073 0.00057 0.00130 -1.96707 D4 0.01747 -0.00002 -0.00106 -0.00051 -0.00157 0.01589 D5 -1.93337 0.00000 -0.00090 -0.00051 -0.00141 -1.93477 D6 1.96857 -0.00002 -0.00098 -0.00046 -0.00144 1.96713 D7 0.01747 -0.00002 -0.00106 -0.00051 -0.00157 0.01590 D8 1.96968 -0.00005 -0.00082 -0.00057 -0.00139 1.96829 D9 -1.93169 -0.00007 -0.00141 -0.00071 -0.00212 -1.93380 D10 -0.01747 0.00002 0.00107 0.00051 0.00157 -0.01590 D11 -1.96977 0.00004 0.00114 0.00068 0.00182 -1.96795 D12 1.93279 0.00004 0.00140 0.00049 0.00189 1.93468 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.005376 0.001800 NO RMS Displacement 0.001878 0.001200 NO Predicted change in Energy=-1.321563D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.790356 -1.433333 -0.115309 2 13 0 -3.946705 -2.821295 0.246863 3 35 0 -3.074093 -0.490957 0.194463 4 35 0 -1.658786 -3.765071 -0.023582 5 17 0 -0.103785 -1.007117 -2.046461 6 17 0 0.374506 -1.042778 1.579616 7 17 0 -4.677297 -3.263666 2.158083 8 17 0 -5.073772 -3.194957 -1.477418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.467009 0.000000 3 Br 2.489877 2.488910 0.000000 4 Br 2.489897 2.489664 3.573578 0.000000 5 Cl 2.093415 4.828934 3.756446 3.757176 0.000000 6 Cl 2.093372 4.859241 3.757125 3.757046 3.657659 7 Cl 4.860735 2.093375 3.756858 3.757988 6.609630 8 Cl 4.827662 2.093573 3.755732 3.755103 5.459965 6 7 8 6 Cl 0.000000 7 Cl 5.548665 0.000000 8 Cl 6.607652 3.657701 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 -1.733712 -0.003238 -0.000106 2 13 0 1.733297 -0.003346 0.000359 3 35 0 0.000249 0.030350 1.786439 4 35 0 0.000199 0.002622 -1.787031 5 17 0 -2.731184 -1.843674 0.014943 6 17 0 -2.773434 1.813623 -0.014285 7 17 0 2.775230 1.812256 -0.013081 8 17 0 2.728782 -1.845054 0.013449 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5200679 0.2991219 0.2928698 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 750.0263080186 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= 0.999986 0.005305 0.000069 -0.000100 Ang= 0.61 deg. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.40630572 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 -0.000065240 -0.000052100 0.000061206 2 13 0.000006963 -0.000052193 -0.000025891 3 35 0.000055652 0.000004489 -0.000040305 4 35 -0.000001078 0.000098438 -0.000022910 5 17 0.000003393 -0.000003837 -0.000003749 6 17 -0.000002420 -0.000001032 0.000003195 7 17 0.000020031 -0.000000042 0.000004971 8 17 -0.000017301 0.000006276 0.000023483 ------------------------------------------------------------------- Cartesian Forces: Max 0.000098438 RMS 0.000035644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000079797 RMS 0.000025890 Search for a local minimum. Step number 13 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 DE= -6.86D-07 DEPred=-1.32D-07 R= 5.19D+00 Trust test= 5.19D+00 RLast= 6.09D-03 DXMaxT set to 1.27D+00 ITU= 0 0 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00856 0.04369 0.06758 0.12322 0.13504 Eigenvalues --- 0.15523 0.15843 0.16469 0.16710 0.17075 Eigenvalues --- 0.17099 0.17289 0.17554 0.18443 0.19082 Eigenvalues --- 0.19472 0.23344 0.27743 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-8.97351604D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.34123 -1.82689 0.64992 -0.15704 -0.00721 Iteration 1 RMS(Cart)= 0.00251797 RMS(Int)= 0.00000227 Iteration 2 RMS(Cart)= 0.00000246 RMS(Int)= 0.00000060 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000060 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.70519 -0.00005 -0.00063 -0.00016 -0.00079 4.70440 R2 4.70522 -0.00008 0.00113 0.00001 0.00113 4.70635 R3 3.95598 0.00000 -0.00009 0.00009 0.00000 3.95598 R4 3.95590 0.00000 -0.00015 0.00002 -0.00013 3.95577 R5 4.70336 0.00003 -0.00007 0.00021 0.00014 4.70350 R6 4.70478 -0.00003 -0.00100 -0.00010 -0.00110 4.70368 R7 3.95591 0.00000 0.00004 0.00002 0.00007 3.95597 R8 3.95628 -0.00001 -0.00013 0.00004 -0.00008 3.95620 A1 1.60075 0.00000 -0.00070 0.00012 -0.00058 1.60018 A2 1.91614 0.00000 0.00012 0.00004 0.00016 1.91630 A3 1.91669 0.00000 0.00032 0.00006 0.00038 1.91707 A4 1.91669 -0.00002 -0.00040 -0.00013 -0.00053 1.91616 A5 1.91662 0.00001 0.00055 -0.00007 0.00048 1.91709 A6 2.12518 0.00000 -0.00005 0.00001 -0.00004 2.12514 A7 1.60125 -0.00002 -0.00035 0.00006 -0.00029 1.60096 A8 1.91712 0.00000 -0.00012 -0.00010 -0.00023 1.91689 A9 1.91613 0.00000 0.00035 -0.00002 0.00034 1.91647 A10 1.91749 -0.00002 0.00016 -0.00010 0.00006 1.91755 A11 1.91516 0.00004 0.00067 0.00019 0.00085 1.91601 A12 2.12509 -0.00001 -0.00061 -0.00001 -0.00062 2.12447 A13 1.54062 0.00000 0.00063 -0.00010 0.00054 1.54115 A14 1.54031 0.00002 0.00046 -0.00007 0.00040 1.54071 D1 -0.01590 0.00002 0.00150 0.00061 0.00211 -0.01378 D2 1.93526 0.00000 0.00082 0.00052 0.00134 1.93660 D3 -1.96707 0.00001 0.00114 0.00063 0.00176 -1.96531 D4 0.01589 -0.00002 -0.00150 -0.00061 -0.00211 0.01378 D5 -1.93477 -0.00002 -0.00128 -0.00068 -0.00196 -1.93673 D6 1.96713 -0.00001 -0.00134 -0.00051 -0.00185 1.96528 D7 0.01590 -0.00002 -0.00150 -0.00061 -0.00211 0.01379 D8 1.96829 -0.00005 -0.00149 -0.00071 -0.00220 1.96609 D9 -1.93380 -0.00005 -0.00213 -0.00083 -0.00297 -1.93677 D10 -0.01590 0.00002 0.00150 0.00061 0.00211 -0.01379 D11 -1.96795 0.00003 0.00175 0.00072 0.00247 -1.96548 D12 1.93468 0.00002 0.00186 0.00065 0.00251 1.93719 Item Value Threshold Converged? Maximum Force 0.000080 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.006851 0.001800 NO RMS Displacement 0.002518 0.001200 NO Predicted change in Energy=-2.606718D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.789951 -1.432787 -0.115043 2 13 0 -3.946758 -2.821718 0.246296 3 35 0 -3.074032 -0.491390 0.191801 4 35 0 -1.659483 -3.764873 -0.026398 5 17 0 -0.100727 -1.006290 -2.045185 6 17 0 0.372892 -1.043112 1.581387 7 17 0 -4.674831 -3.262805 2.158812 8 17 0 -5.077397 -3.196198 -1.475414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.467726 0.000000 3 Br 2.489459 2.488986 0.000000 4 Br 2.490495 2.489082 3.572709 0.000000 5 Cl 2.093413 4.831005 3.756297 3.756993 0.000000 6 Cl 2.093305 4.858527 3.757210 3.758125 3.657553 7 Cl 4.859185 2.093410 3.756652 3.757598 6.609680 8 Cl 4.831400 2.093529 3.756204 3.755686 5.466954 6 7 8 6 Cl 0.000000 7 Cl 5.544363 0.000000 8 Cl 6.609498 3.657061 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 -1.734291 -0.002818 0.000136 2 13 0 1.733436 -0.002825 0.000160 3 35 0 -0.000100 0.038550 1.785711 4 35 0 0.000600 -0.009899 -1.786669 5 17 0 -2.733668 -1.842114 0.024894 6 17 0 -2.772177 1.814903 -0.024480 7 17 0 2.772186 1.814539 -0.023356 8 17 0 2.733285 -1.841999 0.024688 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5202515 0.2990387 0.2928149 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 749.9911404693 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= 6.04D-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= 0.999996 0.002875 0.000056 -0.000145 Ang= 0.33 deg. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.40630638 A.U. after 6 cycles NFock= 6 Conv=0.84D-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 -0.000087060 -0.000106956 0.000019622 2 13 -0.000027384 -0.000046048 0.000005881 3 35 0.000023533 0.000061348 -0.000031978 4 35 0.000065005 0.000089013 -0.000019940 5 17 0.000006794 0.000002594 -0.000002545 6 17 -0.000003246 -0.000011523 0.000015920 7 17 0.000025342 0.000000053 0.000012888 8 17 -0.000002985 0.000011521 0.000000153 ------------------------------------------------------------------- Cartesian Forces: Max 0.000106956 RMS 0.000041634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000115435 RMS 0.000030371 Search for a local minimum. Step number 14 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 DE= -6.57D-07 DEPred=-2.61D-07 R= 2.52D+00 Trust test= 2.52D+00 RLast= 7.87D-03 DXMaxT set to 1.27D+00 ITU= 0 0 0 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00494 0.04060 0.06940 0.09251 0.14296 Eigenvalues --- 0.15628 0.15768 0.16417 0.16672 0.17076 Eigenvalues --- 0.17101 0.17312 0.17727 0.18375 0.18882 Eigenvalues --- 0.19298 0.25983 0.30934 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-8.09700728D-08. DidBck=F Rises=F RFO-DIIS coefs: 4.68245 -7.67836 5.19470 -1.62003 0.42123 Iteration 1 RMS(Cart)= 0.00435483 RMS(Int)= 0.00000626 Iteration 2 RMS(Cart)= 0.00000715 RMS(Int)= 0.00000066 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000066 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.70440 -0.00002 -0.00131 0.00014 -0.00117 4.70323 R2 4.70635 -0.00012 0.00011 -0.00004 0.00008 4.70643 R3 3.95598 0.00001 0.00023 -0.00017 0.00007 3.95604 R4 3.95577 0.00001 0.00001 -0.00002 0.00000 3.95577 R5 4.70350 0.00004 0.00045 0.00029 0.00074 4.70425 R6 4.70368 0.00001 -0.00108 0.00015 -0.00094 4.70275 R7 3.95597 0.00000 0.00004 0.00004 0.00008 3.95605 R8 3.95620 0.00000 -0.00001 -0.00011 -0.00013 3.95607 A1 1.60018 0.00006 0.00020 -0.00004 0.00016 1.60034 A2 1.91630 0.00000 0.00017 0.00002 0.00019 1.91650 A3 1.91707 -0.00001 0.00036 -0.00004 0.00033 1.91740 A4 1.91616 -0.00001 -0.00061 -0.00001 -0.00062 1.91554 A5 1.91709 -0.00003 -0.00003 -0.00007 -0.00010 1.91700 A6 2.12514 0.00001 -0.00004 0.00010 0.00006 2.12520 A7 1.60096 0.00002 0.00008 -0.00011 -0.00003 1.60092 A8 1.91689 -0.00001 -0.00038 -0.00009 -0.00048 1.91641 A9 1.91647 -0.00002 0.00013 -0.00010 0.00003 1.91650 A10 1.91755 -0.00003 -0.00032 -0.00006 -0.00038 1.91717 A11 1.91601 0.00001 0.00105 -0.00001 0.00104 1.91706 A12 2.12447 0.00003 -0.00042 0.00027 -0.00015 2.12431 A13 1.54115 -0.00005 -0.00011 0.00005 -0.00007 1.54108 A14 1.54071 -0.00002 -0.00009 0.00012 0.00002 1.54073 D1 -0.01378 0.00001 0.00301 0.00057 0.00358 -0.01020 D2 1.93660 0.00002 0.00246 0.00055 0.00301 1.93961 D3 -1.96531 0.00002 0.00289 0.00067 0.00356 -1.96174 D4 0.01378 -0.00001 -0.00301 -0.00057 -0.00358 0.01021 D5 -1.93673 -0.00003 -0.00316 -0.00058 -0.00374 -1.94047 D6 1.96528 -0.00001 -0.00254 -0.00064 -0.00318 1.96211 D7 0.01379 -0.00001 -0.00301 -0.00057 -0.00358 0.01021 D8 1.96609 -0.00004 -0.00339 -0.00070 -0.00408 1.96200 D9 -1.93677 -0.00003 -0.00420 -0.00050 -0.00470 -1.94147 D10 -0.01379 0.00001 0.00301 0.00057 0.00358 -0.01020 D11 -1.96548 0.00002 0.00345 0.00073 0.00418 -1.96131 D12 1.93719 0.00000 0.00337 0.00041 0.00379 1.94098 Item Value Threshold Converged? Maximum Force 0.000115 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.010394 0.001800 NO RMS Displacement 0.004355 0.001200 NO Predicted change in Energy=-4.400464D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.790267 -1.432360 -0.114887 2 13 0 -3.946521 -2.822109 0.245490 3 35 0 -3.074450 -0.491214 0.186915 4 35 0 -1.659973 -3.764601 -0.031034 5 17 0 -0.096042 -1.005057 -2.043095 6 17 0 0.368735 -1.044931 1.584682 7 17 0 -4.669331 -3.260984 2.160555 8 17 0 -5.082439 -3.197917 -1.472370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.467451 0.000000 3 Br 2.488841 2.489379 0.000000 4 Br 2.490536 2.488586 3.572577 0.000000 5 Cl 2.093447 4.833786 3.756048 3.756241 0.000000 6 Cl 2.093303 4.855227 3.757110 3.758031 3.657645 7 Cl 4.854754 2.093451 3.756398 3.756718 6.608695 8 Cl 4.835565 2.093462 3.756526 3.756574 5.477089 6 7 8 6 Cl 0.000000 7 Cl 5.533952 0.000000 8 Cl 6.610310 3.656881 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 -1.734120 -0.002159 0.000631 2 13 0 1.733331 -0.002073 -0.000392 3 35 0 -0.000255 0.024932 1.785934 4 35 0 0.000479 -0.003774 -1.786528 5 17 0 -2.737654 -1.839346 0.014210 6 17 0 -2.767795 1.818063 -0.014420 7 17 0 2.766156 1.818813 -0.013922 8 17 0 2.739435 -1.837855 0.015170 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5202788 0.2990594 0.2928387 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 750.0088132796 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= 0.999996 -0.002738 0.000001 -0.000145 Ang= -0.31 deg. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.40630694 A.U. after 7 cycles NFock= 7 Conv=0.56D-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 -0.000040842 -0.000115244 -0.000019175 2 13 -0.000051756 -0.000010754 0.000047591 3 35 -0.000016381 0.000063250 -0.000020874 4 35 0.000074726 0.000051565 -0.000022160 5 17 0.000010700 0.000013693 0.000003012 6 17 -0.000004101 -0.000005675 0.000018176 7 17 0.000016975 -0.000001412 0.000011213 8 17 0.000010680 0.000004577 -0.000017783 ------------------------------------------------------------------- Cartesian Forces: Max 0.000115244 RMS 0.000038391 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000087969 RMS 0.000026944 Search for a local minimum. Step number 15 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 DE= -5.57D-07 DEPred=-4.40D-07 R= 1.27D+00 Trust test= 1.27D+00 RLast= 1.31D-02 DXMaxT set to 1.27D+00 ITU= 0 0 0 0 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00217 0.03935 0.06227 0.07847 0.15337 Eigenvalues --- 0.15456 0.16052 0.16145 0.16901 0.17086 Eigenvalues --- 0.17103 0.17289 0.17958 0.18099 0.18987 Eigenvalues --- 0.19554 0.22671 0.26506 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-8.31850737D-08. DidBck=F Rises=F RFO-DIIS coefs: 3.01298 -4.22075 3.51813 -1.41096 0.10060 Iteration 1 RMS(Cart)= 0.00616569 RMS(Int)= 0.00001258 Iteration 2 RMS(Cart)= 0.00001412 RMS(Int)= 0.00000298 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000298 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.70323 0.00002 -0.00102 0.00001 -0.00101 4.70222 R2 4.70643 -0.00009 -0.00033 -0.00013 -0.00045 4.70598 R3 3.95604 0.00000 0.00010 0.00000 0.00010 3.95614 R4 3.95577 0.00001 0.00009 0.00005 0.00014 3.95591 R5 4.70425 0.00003 0.00134 -0.00011 0.00123 4.70547 R6 4.70275 0.00004 -0.00055 -0.00002 -0.00057 4.70218 R7 3.95605 0.00000 0.00012 -0.00002 0.00010 3.95615 R8 3.95607 0.00001 -0.00007 0.00000 -0.00007 3.95600 A1 1.60034 0.00005 0.00064 -0.00003 0.00060 1.60094 A2 1.91650 -0.00001 0.00024 -0.00001 0.00023 1.91673 A3 1.91740 -0.00002 0.00023 -0.00012 0.00011 1.91751 A4 1.91554 0.00001 -0.00062 0.00028 -0.00034 1.91520 A5 1.91700 -0.00002 -0.00056 -0.00001 -0.00057 1.91643 A6 2.12520 0.00000 0.00018 -0.00009 0.00010 2.12530 A7 1.60092 0.00002 0.00017 -0.00003 0.00013 1.60106 A8 1.91641 0.00000 -0.00065 0.00012 -0.00053 1.91588 A9 1.91650 -0.00002 -0.00027 -0.00003 -0.00030 1.91621 A10 1.91717 -0.00002 -0.00060 0.00009 -0.00052 1.91666 A11 1.91706 -0.00003 0.00098 -0.00021 0.00077 1.91783 A12 2.12431 0.00004 0.00032 0.00004 0.00036 2.12467 A13 1.54108 -0.00004 -0.00048 0.00003 -0.00046 1.54063 A14 1.54073 -0.00002 -0.00023 0.00004 -0.00020 1.54053 D1 -0.01020 0.00001 0.00443 0.00064 0.00507 -0.00513 D2 1.93961 0.00004 0.00406 0.00093 0.00499 1.94460 D3 -1.96174 0.00002 0.00474 0.00069 0.00543 -1.95631 D4 0.01021 -0.00001 -0.00443 -0.00064 -0.00507 0.00513 D5 -1.94047 -0.00003 -0.00483 -0.00067 -0.00550 -1.94597 D6 1.96211 -0.00002 -0.00402 -0.00079 -0.00481 1.95729 D7 0.01021 -0.00001 -0.00443 -0.00064 -0.00508 0.00513 D8 1.96200 -0.00002 -0.00513 -0.00054 -0.00567 1.95633 D9 -1.94147 0.00001 -0.00551 -0.00041 -0.00591 -1.94738 D10 -0.01020 0.00001 0.00443 0.00064 0.00507 -0.00513 D11 -1.96131 0.00001 0.00517 0.00051 0.00568 -1.95563 D12 1.94098 0.00000 0.00438 0.00056 0.00494 1.94592 Item Value Threshold Converged? Maximum Force 0.000088 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.014930 0.001800 NO RMS Displacement 0.006167 0.001200 NO Predicted change in Energy=-2.636023D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.790978 -1.432126 -0.115073 2 13 0 -3.946234 -2.822455 0.244773 3 35 0 -3.075314 -0.490602 0.179926 4 35 0 -1.660496 -3.764399 -0.037538 5 17 0 -0.089471 -1.002934 -2.040280 6 17 0 0.362247 -1.048144 1.589291 7 17 0 -4.661430 -3.258208 2.163462 8 17 0 -5.088612 -3.200305 -1.468306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.466720 0.000000 3 Br 2.488310 2.490030 0.000000 4 Br 2.490296 2.488284 3.573059 0.000000 5 Cl 2.093499 4.838052 3.755937 3.755634 0.000000 6 Cl 2.093377 4.849631 3.756859 3.757140 3.657852 7 Cl 4.848371 2.093503 3.756304 3.755827 6.607611 8 Cl 4.840181 2.093427 3.756664 3.757297 5.490628 6 7 8 6 Cl 0.000000 7 Cl 5.518277 0.000000 8 Cl 6.610034 3.657264 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 -1.733526 -0.001195 0.001116 2 13 0 1.733193 -0.001052 -0.001014 3 35 0 -0.000304 -0.002416 1.786508 4 35 0 0.000179 0.012940 -1.786518 5 17 0 -2.743902 -1.834712 -0.008602 6 17 0 -2.760295 1.823067 0.007729 7 17 0 2.757982 1.824458 0.007685 8 17 0 2.746726 -1.832760 -0.006868 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5201671 0.2991352 0.2929007 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 750.0444223007 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= 0.999981 -0.006111 -0.000019 -0.000065 Ang= -0.70 deg. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.40630749 A.U. after 7 cycles NFock= 7 Conv=0.67D-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 0.000032656 -0.000089583 -0.000038789 2 13 -0.000059073 0.000046369 0.000070916 3 35 -0.000047699 0.000009629 -0.000007059 4 35 0.000047938 0.000016560 -0.000024142 5 17 0.000009305 0.000019316 0.000013906 6 17 -0.000007352 0.000007969 0.000005934 7 17 0.000003002 -0.000001986 -0.000006178 8 17 0.000021222 -0.000008274 -0.000014589 ------------------------------------------------------------------- Cartesian Forces: Max 0.000089583 RMS 0.000034416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000051229 RMS 0.000022611 Search for a local minimum. Step number 16 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 16 DE= -5.51D-07 DEPred=-2.64D-07 R= 2.09D+00 Trust test= 2.09D+00 RLast= 1.84D-02 DXMaxT set to 1.27D+00 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00176 0.03984 0.05776 0.06937 0.13444 Eigenvalues --- 0.15546 0.15878 0.16376 0.17033 0.17069 Eigenvalues --- 0.17109 0.17468 0.17622 0.18699 0.18966 Eigenvalues --- 0.19408 0.20349 0.26780 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-4.45534959D-08. DidBck=F Rises=F RFO-DIIS coefs: 4.35720 -8.91498 9.78399 -6.08980 1.86360 Iteration 1 RMS(Cart)= 0.00388052 RMS(Int)= 0.00000829 Iteration 2 RMS(Cart)= 0.00000574 RMS(Int)= 0.00000662 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000662 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.70222 0.00005 0.00029 0.00029 0.00058 4.70280 R2 4.70598 -0.00004 -0.00074 -0.00018 -0.00093 4.70505 R3 3.95614 -0.00001 0.00003 -0.00010 -0.00007 3.95607 R4 3.95591 0.00000 0.00024 -0.00011 0.00013 3.95603 R5 4.70547 -0.00002 0.00029 -0.00004 0.00025 4.70573 R6 4.70218 0.00005 0.00032 0.00029 0.00060 4.70278 R7 3.95615 -0.00001 0.00000 -0.00011 -0.00010 3.95604 R8 3.95600 0.00000 0.00008 -0.00009 0.00000 3.95600 A1 1.60094 0.00000 0.00013 0.00000 0.00015 1.60109 A2 1.91673 -0.00001 0.00000 -0.00001 -0.00001 1.91672 A3 1.91751 -0.00002 -0.00047 -0.00001 -0.00049 1.91702 A4 1.91520 0.00004 0.00088 -0.00003 0.00085 1.91605 A5 1.91643 0.00001 -0.00028 0.00011 -0.00016 1.91626 A6 2.12530 -0.00001 -0.00019 -0.00005 -0.00024 2.12506 A7 1.60106 0.00000 -0.00010 -0.00003 -0.00012 1.60094 A8 1.91588 0.00002 0.00023 0.00003 0.00026 1.91615 A9 1.91621 0.00000 -0.00029 0.00014 -0.00016 1.91605 A10 1.91666 0.00001 0.00006 -0.00003 0.00003 1.91668 A11 1.91783 -0.00005 -0.00066 -0.00002 -0.00068 1.91714 A12 2.12467 0.00002 0.00057 -0.00007 0.00050 2.12517 A13 1.54063 0.00000 -0.00015 0.00000 -0.00012 1.54050 A14 1.54053 0.00000 0.00006 0.00003 0.00011 1.54065 D1 -0.00513 0.00001 0.00312 0.00022 0.00334 -0.00179 D2 1.94460 0.00005 0.00413 0.00019 0.00432 1.94891 D3 -1.95631 0.00000 0.00344 0.00010 0.00354 -1.95277 D4 0.00513 -0.00001 -0.00313 -0.00022 -0.00334 0.00179 D5 -1.94597 -0.00001 -0.00334 -0.00021 -0.00355 -1.94951 D6 1.95729 -0.00003 -0.00363 -0.00021 -0.00384 1.95345 D7 0.00513 -0.00001 -0.00312 -0.00022 -0.00334 0.00179 D8 1.95633 0.00000 -0.00306 -0.00026 -0.00332 1.95301 D9 -1.94738 0.00004 -0.00232 -0.00021 -0.00253 -1.94991 D10 -0.00513 0.00001 0.00312 0.00022 0.00334 -0.00179 D11 -1.95563 -0.00001 0.00290 0.00020 0.00310 -1.95253 D12 1.94592 0.00000 0.00265 0.00035 0.00300 1.94892 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.008769 0.001800 NO RMS Displacement 0.003881 0.001200 NO Predicted change in Energy=-4.559118D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.791036 -1.432643 -0.115746 2 13 0 -3.946577 -2.822292 0.245038 3 35 0 -3.075866 -0.490353 0.175527 4 35 0 -1.661086 -3.764309 -0.041821 5 17 0 -0.084831 -1.000561 -2.038549 6 17 0 0.358094 -1.050302 1.591832 7 17 0 -4.657273 -3.256449 2.165700 8 17 0 -5.091714 -3.202263 -1.465725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.466804 0.000000 3 Br 2.488614 2.490163 0.000000 4 Br 2.489804 2.488604 3.573183 0.000000 5 Cl 2.093464 4.842164 3.756160 3.756302 0.000000 6 Cl 2.093443 4.846028 3.756533 3.756560 3.657639 7 Cl 4.845519 2.093447 3.756717 3.756089 6.608477 8 Cl 4.842503 2.093425 3.756569 3.756675 5.499500 6 7 8 6 Cl 0.000000 7 Cl 5.509112 0.000000 8 Cl 6.609084 3.657721 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 -1.733326 -0.000418 0.000523 2 13 0 1.733478 -0.000374 -0.000668 3 35 0 -0.000422 -0.010533 1.786620 4 35 0 0.000323 0.014196 -1.786477 5 17 0 -2.749407 -1.830715 -0.013035 6 17 0 -2.754855 1.826833 0.012156 7 17 0 2.754256 1.827290 0.012620 8 17 0 2.750093 -1.830345 -0.011923 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5201323 0.2991395 0.2929041 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 750.0411015161 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= 0.999999 -0.001300 0.000019 0.000146 Ang= -0.15 deg. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.40630791 A.U. after 7 cycles NFock= 7 Conv=0.38D-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 0.000032426 -0.000028049 -0.000007667 2 13 -0.000018641 0.000074705 0.000022344 3 35 -0.000045626 -0.000034346 0.000003711 4 35 0.000032560 -0.000006967 -0.000014248 5 17 0.000003217 0.000002666 0.000002146 6 17 -0.000004737 0.000003907 -0.000000181 7 17 -0.000003293 -0.000001627 -0.000004746 8 17 0.000004093 -0.000010289 -0.000001359 ------------------------------------------------------------------- Cartesian Forces: Max 0.000074705 RMS 0.000023391 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000047657 RMS 0.000013741 Search for a local minimum. Step number 17 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= -4.21D-07 DEPred=-4.56D-07 R= 9.24D-01 Trust test= 9.24D-01 RLast= 1.19D-02 DXMaxT set to 1.27D+00 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00166 0.03564 0.04322 0.06378 0.08628 Eigenvalues --- 0.13512 0.15615 0.15934 0.16444 0.16971 Eigenvalues --- 0.17068 0.17111 0.17441 0.17904 0.18666 Eigenvalues --- 0.19265 0.19470 0.26504 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-2.15373261D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.69884 -1.17773 0.89618 -0.52097 0.10369 Iteration 1 RMS(Cart)= 0.00154857 RMS(Int)= 0.00000099 Iteration 2 RMS(Cart)= 0.00000096 RMS(Int)= 0.00000054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.70280 0.00003 0.00048 0.00013 0.00060 4.70340 R2 4.70505 -0.00001 -0.00052 -0.00007 -0.00059 4.70446 R3 3.95607 0.00000 -0.00007 0.00005 -0.00002 3.95606 R4 3.95603 0.00000 0.00003 0.00002 0.00005 3.95609 R5 4.70573 -0.00005 -0.00012 -0.00026 -0.00038 4.70535 R6 4.70278 0.00004 0.00042 0.00014 0.00056 4.70334 R7 3.95604 0.00000 -0.00009 0.00004 -0.00005 3.95599 R8 3.95600 0.00000 -0.00001 0.00005 0.00004 3.95604 A1 1.60109 -0.00001 -0.00005 0.00001 -0.00005 1.60104 A2 1.91672 0.00000 -0.00005 0.00004 -0.00001 1.91671 A3 1.91702 -0.00001 -0.00030 0.00000 -0.00029 1.91672 A4 1.91605 0.00001 0.00055 -0.00003 0.00052 1.91658 A5 1.91626 0.00001 0.00007 -0.00001 0.00006 1.91632 A6 2.12506 0.00000 -0.00018 -0.00001 -0.00019 2.12488 A7 1.60094 0.00000 -0.00013 0.00005 -0.00008 1.60086 A8 1.91615 0.00001 0.00026 0.00004 0.00030 1.91644 A9 1.91605 0.00001 0.00001 0.00010 0.00011 1.91615 A10 1.91668 0.00000 0.00010 0.00002 0.00012 1.91680 A11 1.91714 -0.00002 -0.00050 -0.00003 -0.00053 1.91662 A12 2.12517 0.00000 0.00017 -0.00012 0.00005 2.12522 A13 1.54050 0.00001 0.00005 0.00000 0.00004 1.54055 A14 1.54065 0.00000 0.00014 -0.00005 0.00009 1.54074 D1 -0.00179 0.00000 0.00118 0.00018 0.00136 -0.00043 D2 1.94891 0.00001 0.00175 0.00015 0.00190 1.95081 D3 -1.95277 0.00000 0.00118 0.00018 0.00136 -1.95141 D4 0.00179 0.00000 -0.00118 -0.00018 -0.00136 0.00043 D5 -1.94951 0.00000 -0.00120 -0.00021 -0.00142 -1.95093 D6 1.95345 -0.00001 -0.00151 -0.00017 -0.00168 1.95177 D7 0.00179 0.00000 -0.00118 -0.00018 -0.00136 0.00043 D8 1.95301 0.00000 -0.00108 -0.00013 -0.00121 1.95180 D9 -1.94991 0.00001 -0.00059 -0.00018 -0.00077 -1.95069 D10 -0.00179 0.00000 0.00118 0.00018 0.00136 -0.00043 D11 -1.95253 -0.00001 0.00093 0.00012 0.00105 -1.95148 D12 1.94892 0.00001 0.00105 0.00030 0.00134 1.95027 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.003782 0.001800 NO RMS Displacement 0.001549 0.001200 NO Predicted change in Energy=-5.694697D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.790905 -1.432991 -0.116099 2 13 0 -3.946823 -2.822028 0.245276 3 35 0 -3.076112 -0.490360 0.173854 4 35 0 -1.661341 -3.764229 -0.043616 5 17 0 -0.082829 -0.999419 -2.037869 6 17 0 0.356550 -1.051119 1.592741 7 17 0 -4.655938 -3.255785 2.166582 8 17 0 -5.092890 -3.203243 -1.464614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.466963 0.000000 3 Br 2.488934 2.489963 0.000000 4 Br 2.489494 2.488901 3.573106 0.000000 5 Cl 2.093455 4.844079 3.756407 3.756716 0.000000 6 Cl 2.093470 4.844668 3.756442 3.756397 3.657466 7 Cl 4.844759 2.093419 3.756912 3.756475 6.609230 8 Cl 4.843485 2.093446 3.756555 3.756257 5.503287 6 7 8 6 Cl 0.000000 7 Cl 5.505895 0.000000 8 Cl 6.608740 3.657768 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 -1.733346 -0.000066 0.000119 2 13 0 1.733617 -0.000090 -0.000311 3 35 0 -0.000381 -0.006724 1.786619 4 35 0 0.000340 0.007647 -1.786457 5 17 0 -2.751933 -1.828993 -0.007508 6 17 0 -2.752719 1.828444 0.006831 7 17 0 2.753176 1.828254 0.007528 8 17 0 2.751353 -1.829485 -0.007037 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5201526 0.2991204 0.2928868 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 750.0296866951 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= 0.999999 0.001436 -0.000002 0.000088 Ang= 0.16 deg. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.40630795 A.U. after 6 cycles NFock= 6 Conv=0.57D-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 0.000024610 0.000004126 0.000005722 2 13 -0.000003801 0.000062106 -0.000009985 3 35 -0.000033664 -0.000036627 0.000006603 4 35 0.000024049 -0.000017277 -0.000005273 5 17 -0.000004091 -0.000006573 -0.000000431 6 17 -0.000004664 -0.000000806 -0.000001713 7 17 -0.000000091 -0.000000021 -0.000000913 8 17 -0.000002347 -0.000004928 0.000005991 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062106 RMS 0.000018486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000045630 RMS 0.000010753 Search for a local minimum. Step number 18 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= -4.10D-08 DEPred=-5.69D-08 R= 7.20D-01 Trust test= 7.20D-01 RLast= 4.96D-03 DXMaxT set to 1.27D+00 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00141 0.02686 0.04311 0.06612 0.08207 Eigenvalues --- 0.12022 0.15599 0.15928 0.16384 0.16943 Eigenvalues --- 0.17067 0.17110 0.17441 0.17842 0.18518 Eigenvalues --- 0.18933 0.19612 0.26340 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-9.35209904D-09. DidBck=F Rises=F RFO-DIIS coefs: 2.55116 -2.40697 1.17235 -0.48128 0.16474 Iteration 1 RMS(Cart)= 0.00037090 RMS(Int)= 0.00000045 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.70340 0.00002 0.00032 0.00012 0.00044 4.70384 R2 4.70446 0.00000 -0.00027 -0.00002 -0.00029 4.70418 R3 3.95606 0.00000 0.00005 -0.00007 -0.00002 3.95604 R4 3.95609 0.00000 0.00002 -0.00004 -0.00002 3.95606 R5 4.70535 -0.00005 -0.00053 -0.00006 -0.00060 4.70475 R6 4.70334 0.00003 0.00033 0.00014 0.00047 4.70381 R7 3.95599 0.00000 0.00003 -0.00003 0.00000 3.95598 R8 3.95604 0.00000 0.00006 -0.00006 0.00000 3.95604 A1 1.60104 0.00000 -0.00004 -0.00001 -0.00005 1.60099 A2 1.91671 0.00000 0.00002 -0.00003 -0.00001 1.91670 A3 1.91672 0.00000 -0.00006 -0.00003 -0.00009 1.91663 A4 1.91658 -0.00001 0.00008 -0.00004 0.00004 1.91662 A5 1.91632 0.00000 0.00007 0.00002 0.00009 1.91641 A6 2.12488 0.00001 -0.00007 0.00007 0.00001 2.12488 A7 1.60086 0.00001 0.00002 0.00000 0.00001 1.60087 A8 1.91644 0.00000 0.00015 -0.00004 0.00010 1.91655 A9 1.91615 0.00001 0.00020 0.00002 0.00023 1.91638 A10 1.91680 0.00000 0.00006 -0.00006 0.00000 1.91680 A11 1.91662 0.00000 -0.00016 0.00002 -0.00014 1.91648 A12 2.12522 -0.00001 -0.00020 0.00005 -0.00016 2.12507 A13 1.54055 0.00000 0.00004 0.00001 0.00005 1.54060 A14 1.54074 -0.00001 -0.00002 0.00000 -0.00002 1.54072 D1 -0.00043 0.00000 0.00026 0.00004 0.00030 -0.00013 D2 1.95081 -0.00001 0.00033 -0.00001 0.00032 1.95113 D3 -1.95141 0.00000 0.00021 0.00003 0.00024 -1.95117 D4 0.00043 0.00000 -0.00026 -0.00004 -0.00030 0.00013 D5 -1.95093 0.00000 -0.00029 0.00001 -0.00028 -1.95121 D6 1.95177 0.00000 -0.00033 -0.00007 -0.00040 1.95137 D7 0.00043 0.00000 -0.00026 -0.00004 -0.00030 0.00013 D8 1.95180 0.00000 -0.00016 -0.00011 -0.00027 1.95153 D9 -1.95069 -0.00001 -0.00013 -0.00006 -0.00019 -1.95088 D10 -0.00043 0.00000 0.00026 0.00004 0.00030 -0.00013 D11 -1.95148 0.00000 0.00009 0.00009 0.00018 -1.95130 D12 1.95027 0.00001 0.00046 0.00007 0.00052 1.95079 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000927 0.001800 YES RMS Displacement 0.000371 0.001200 YES Predicted change in Energy=-6.518579D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.4889 -DE/DX = 0.0 ! ! R2 R(1,4) 2.4895 -DE/DX = 0.0 ! ! R3 R(1,5) 2.0935 -DE/DX = 0.0 ! ! R4 R(1,6) 2.0935 -DE/DX = 0.0 ! ! R5 R(2,3) 2.49 -DE/DX = 0.0 ! ! R6 R(2,4) 2.4889 -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) 91.7327 -DE/DX = 0.0 ! ! A2 A(3,1,5) 109.8192 -DE/DX = 0.0 ! ! A3 A(3,1,6) 109.8202 -DE/DX = 0.0 ! ! A4 A(4,1,5) 109.8118 -DE/DX = 0.0 ! ! A5 A(4,1,6) 109.7973 -DE/DX = 0.0 ! ! A6 A(5,1,6) 121.7464 -DE/DX = 0.0 ! ! A7 A(3,2,4) 91.7224 -DE/DX = 0.0 ! ! A8 A(3,2,7) 109.8041 -DE/DX = 0.0 ! ! A9 A(3,2,8) 109.7875 -DE/DX = 0.0 ! ! A10 A(4,2,7) 109.8246 -DE/DX = 0.0 ! ! A11 A(4,2,8) 109.8141 -DE/DX = 0.0 ! ! A12 A(7,2,8) 121.7663 -DE/DX = 0.0 ! ! A13 A(1,3,2) 88.2668 -DE/DX = 0.0 ! ! A14 A(1,4,2) 88.278 -DE/DX = 0.0 ! ! D1 D(4,1,3,2) -0.0249 -DE/DX = 0.0 ! ! D2 D(5,1,3,2) 111.7733 -DE/DX = 0.0 ! ! D3 D(6,1,3,2) -111.8076 -DE/DX = 0.0 ! ! D4 D(3,1,4,2) 0.0249 -DE/DX = 0.0 ! ! D5 D(5,1,4,2) -111.78 -DE/DX = 0.0 ! ! D6 D(6,1,4,2) 111.8282 -DE/DX = 0.0 ! ! D7 D(4,2,3,1) 0.0249 -DE/DX = 0.0 ! ! D8 D(7,2,3,1) 111.8301 -DE/DX = 0.0 ! ! D9 D(8,2,3,1) -111.7661 -DE/DX = 0.0 ! ! D10 D(3,2,4,1) -0.0249 -DE/DX = 0.0 ! ! D11 D(7,2,4,1) -111.8116 -DE/DX = 0.0 ! ! D12 D(8,2,4,1) 111.7421 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.790905 -1.432991 -0.116099 2 13 0 -3.946823 -2.822028 0.245276 3 35 0 -3.076112 -0.490360 0.173854 4 35 0 -1.661341 -3.764229 -0.043616 5 17 0 -0.082829 -0.999419 -2.037869 6 17 0 0.356550 -1.051119 1.592741 7 17 0 -4.655938 -3.255785 2.166582 8 17 0 -5.092890 -3.203243 -1.464614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.466963 0.000000 3 Br 2.488934 2.489963 0.000000 4 Br 2.489494 2.488901 3.573106 0.000000 5 Cl 2.093455 4.844079 3.756407 3.756716 0.000000 6 Cl 2.093470 4.844668 3.756442 3.756397 3.657466 7 Cl 4.844759 2.093419 3.756912 3.756475 6.609230 8 Cl 4.843485 2.093446 3.756555 3.756257 5.503287 6 7 8 6 Cl 0.000000 7 Cl 5.505895 0.000000 8 Cl 6.608740 3.657768 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 -1.733346 -0.000066 0.000119 2 13 0 1.733617 -0.000090 -0.000311 3 35 0 -0.000381 -0.006724 1.786619 4 35 0 0.000340 0.007647 -1.786457 5 17 0 -2.751933 -1.828993 -0.007508 6 17 0 -2.752719 1.828444 0.006831 7 17 0 2.753176 1.828254 0.007528 8 17 0 2.751353 -1.829485 -0.007037 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5201526 0.2991204 0.2928868 ********************************************************************** 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 -- -101.53737-101.53736-101.53733-101.53732 -56.15907 Alpha occ. eigenvalues -- -56.15904 -9.47115 -9.47113 -9.47109 -9.47108 Alpha occ. eigenvalues -- -7.23079 -7.23077 -7.23075 -7.23073 -7.22608 Alpha occ. eigenvalues -- -7.22605 -7.22605 -7.22602 -7.22589 -7.22587 Alpha occ. eigenvalues -- -7.22585 -7.22583 -4.24816 -4.24813 -2.80227 Alpha occ. eigenvalues -- -2.80223 -2.80144 -2.80140 -2.79926 -2.79923 Alpha occ. eigenvalues -- -0.85444 -0.84201 -0.83148 -0.83134 -0.83025 Alpha occ. eigenvalues -- -0.82359 -0.49395 -0.48451 -0.43059 -0.42575 Alpha occ. eigenvalues -- -0.41812 -0.40559 -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 0.01666 Alpha virt. eigenvalues -- 0.02758 0.02922 0.04715 0.08945 0.11972 Alpha virt. eigenvalues -- 0.13534 0.14951 0.16251 0.17930 0.18188 Alpha virt. eigenvalues -- 0.21436 0.32017 0.32839 0.32972 0.33800 Alpha virt. eigenvalues -- 0.34031 0.34116 0.34780 0.41247 0.43200 Alpha virt. eigenvalues -- 0.43428 0.43574 0.45082 0.45510 0.46125 Alpha virt. eigenvalues -- 0.48467 0.50127 0.50687 0.53933 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 -- 0.68134 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 0.95381 0.98986 1.01984 1.20468 Alpha virt. eigenvalues -- 1.21261 1.27167 1.27696 19.05610 19.81318 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.303486 -0.036923 0.213497 0.213236 0.412330 0.412327 2 Al -0.036923 11.303486 0.213174 0.213479 -0.004221 -0.004219 3 Br 0.213497 0.213174 6.815945 -0.047332 -0.017823 -0.017821 4 Br 0.213236 0.213479 -0.047332 6.815735 -0.017808 -0.017822 5 Cl 0.412330 -0.004221 -0.017823 -0.017808 16.828108 -0.017310 6 Cl 0.412327 -0.004219 -0.017821 -0.017822 -0.017310 16.828142 7 Cl -0.004219 0.412334 -0.017804 -0.017817 -0.000001 0.000047 8 Cl -0.004221 0.412320 -0.017823 -0.017830 0.000048 -0.000001 7 8 1 Al -0.004219 -0.004221 2 Al 0.412334 0.412320 3 Br -0.017804 -0.017823 4 Br -0.017817 -0.017830 5 Cl -0.000001 0.000048 6 Cl 0.000047 -0.000001 7 Cl 16.828004 -0.017293 8 Cl -0.017293 16.828086 Mulliken charges: 1 1 Al 0.490487 2 Al 0.490570 3 Br -0.124013 4 Br -0.123841 5 Cl -0.183321 6 Cl -0.183343 7 Cl -0.183253 8 Cl -0.183286 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.490487 2 Al 0.490570 3 Br -0.124013 4 Br -0.123841 5 Cl -0.183321 6 Cl -0.183343 7 Cl -0.183253 8 Cl -0.183286 Electronic spatial extent (au): = 3338.5903 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0030 Y= 0.0011 Z= -0.0016 Tot= 0.0036 Quadrupole moment (field-independent basis, Debye-Ang): XX= -115.7045 YY= -114.1683 ZZ= -104.1860 XY= 0.0021 XZ= -0.0043 YZ= -0.0394 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3516 YY= -2.8153 ZZ= 7.1669 XY= 0.0021 XZ= -0.0043 YZ= -0.0394 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0234 YYY= 0.0383 ZZZ= -0.0022 XYY= 0.0053 XXY= 0.0063 XXZ= 0.0009 XZZ= 0.0019 YZZ= 0.0105 YYZ= 0.0020 XYZ= -0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2991.3151 YYYY= -1154.9776 ZZZZ= -708.5438 XXXY= 0.0131 XXXZ= -0.0788 YYYX= 0.0135 YYYZ= -0.7803 ZZZX= -0.0348 ZZZY= -0.9444 XXYY= -710.1965 XXZZ= -580.3251 YYZZ= -317.4649 XXYZ= -0.5078 YYXZ= -0.0092 ZZXY= 0.0013 N-N= 7.500296866951D+02 E-N=-7.084734453502D+03 KE= 2.329846298006D+03 1\1\GINC-CX1-6-1-1\FOpt\RB3LYP\Gen\Al2Br2Cl4\SCAN-USER-1\19-Oct-2014\0 \\# opt b3lyp/gen geom=connectivity pseudo=read gfinput\\Al2Cl4Br2 Iso mer 1 (2 Bridging Bromides) Optimisation\\0,1\Al,-0.7909054069,-1.4329 914689,-0.1160993461\Al,-3.9468231678,-2.8220283223,0.2452760909\Br,-3 .0761115507,-0.4903601677,0.1738544735\Br,-1.6613411131,-3.7642287643, -0.0436164383\Cl,-0.0828294894,-0.9994185447,-2.0378686517\Cl,0.356549 8809,-1.0511185245,1.5927413672\Cl,-4.6559377996,-3.2557851149,2.16658 20728\Cl,-5.0928896235,-3.2032426327,-1.4646135182\\Version=ES64L-G09R evD.01\State=1-A\HF=-2352.4063079\RMSD=5.744e-09\RMSF=1.849e-05\Dipole =-0.0007764,-0.0010398,0.0005208\Quadrupole=-1.8776986,3.9554991,-2.07 78005,-3.1078162,-0.071882,0.4613614\PG=C01 [X(Al2Br2Cl4)]\\@ FAULTILY FAULTLESS, ICILY REGULAR, SPLENDIDLY NULL... MAUDE BY TENNYSON Job cpu time: 0 days 0 hours 6 minutes 38.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Oct 19 00:58:21 2014.