Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/100980/Gau-30901.inp" -scrdir="/home/scan-user-1/run/100980/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 30902. 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.8122499.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 2 (1 Bridging Bromide) 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 Cl -0.01184 -0.90682 -1.93238 Cl 0.64785 -0.81368 1.40284 Cl -5.03364 -3.45315 1.74446 Cl -1.77828 -3.37674 0.02224 Br -5.43773 -3.41234 -1.17874 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) 2.24 estimate D2E/DX2 ! ! R3 R(1,5) 2.24 estimate D2E/DX2 ! ! R4 R(1,7) 1.9385 estimate D2E/DX2 ! ! R5 R(2,3) 1.8088 estimate D2E/DX2 ! ! R6 R(2,6) 2.24 estimate D2E/DX2 ! ! R7 R(2,7) 2.1056 estimate D2E/DX2 ! ! R8 R(2,8) 2.39 estimate D2E/DX2 ! ! A1 A(3,1,4) 108.3217 estimate D2E/DX2 ! ! A2 A(3,1,5) 116.5843 estimate D2E/DX2 ! ! A3 A(3,1,7) 82.4332 estimate D2E/DX2 ! ! A4 A(4,1,5) 98.7831 estimate D2E/DX2 ! ! A5 A(4,1,7) 119.4192 estimate D2E/DX2 ! ! A6 A(5,1,7) 130.0304 estimate D2E/DX2 ! ! A7 A(3,2,6) 130.3388 estimate D2E/DX2 ! ! A8 A(3,2,7) 86.7791 estimate D2E/DX2 ! ! A9 A(3,2,8) 130.6386 estimate D2E/DX2 ! ! A10 A(6,2,7) 115.8857 estimate D2E/DX2 ! ! A11 A(6,2,8) 79.1277 estimate D2E/DX2 ! ! A12 A(7,2,8) 117.7721 estimate D2E/DX2 ! ! A13 A(1,3,2) 96.6238 estimate D2E/DX2 ! ! A14 A(1,7,2) 94.164 estimate D2E/DX2 ! ! D1 D(4,1,3,2) 118.5537 estimate D2E/DX2 ! ! D2 D(5,1,3,2) -131.2295 estimate D2E/DX2 ! ! D3 D(7,1,3,2) 0.0 estimate D2E/DX2 ! ! D4 D(3,1,7,2) 0.0 estimate D2E/DX2 ! ! D5 D(4,1,7,2) -106.807 estimate D2E/DX2 ! ! D6 D(5,1,7,2) 118.5547 estimate D2E/DX2 ! ! D7 D(6,2,3,1) 121.7274 estimate D2E/DX2 ! ! D8 D(7,2,3,1) 0.0 estimate D2E/DX2 ! ! D9 D(8,2,3,1) -124.5215 estimate D2E/DX2 ! ! D10 D(3,2,7,1) 0.0 estimate D2E/DX2 ! ! D11 D(6,2,7,1) -133.8939 estimate D2E/DX2 ! ! D12 D(8,2,7,1) 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 17 0 -0.011845 -0.906819 -1.932377 5 17 0 0.647849 -0.813683 1.402837 6 17 0 -5.033639 -3.453152 1.744464 7 17 0 -1.778281 -3.376745 0.022243 8 35 0 -5.437730 -3.412335 -1.178743 --------------------------------------------------------------------- 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 Cl 2.240000 4.557800 3.557995 0.000000 5 Cl 2.240000 4.824060 3.733771 3.401106 0.000000 6 Cl 4.857785 2.240000 3.678917 6.724685 6.273979 7 Cl 1.938536 2.105571 2.697600 3.611284 3.789648 8 Br 5.028479 2.390000 3.822903 6.023770 7.102945 6 7 8 6 Cl 0.000000 7 Cl 3.683645 0.000000 8 Br 2.951288 3.851650 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 -1.934069 0.019495 0.353879 2 13 0 0.984174 -0.318414 -0.038272 3 35 0 -0.427086 -0.193069 -1.162643 4 17 0 -2.935926 2.003845 0.077768 5 17 0 -3.734153 -1.300968 0.170367 6 17 0 2.506734 -1.943737 0.202014 7 17 0 -0.402111 -0.117747 1.533789 8 35 0 2.997411 0.963991 0.081790 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8336388 0.2453683 0.2221237 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 17 No pseudopotential on this center. 5 17 No pseudopotential on this center. 6 17 No pseudopotential on this center. 7 17 No pseudopotential on this center. 8 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 3 0 S 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 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 8 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 810.5267869378 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 683 LenP2D= 4104. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 4.70D-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) = -2352.11658216 A.U. after 13 cycles NFock= 13 Conv=0.28D-08 -V/T= 2.0090 ********************************************************************** 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 -- -101.63353-101.53657-101.52765-101.50343 -56.18012 Alpha occ. eigenvalues -- -56.15908 -9.57918 -9.46812 -9.45950 -9.43621 Alpha occ. eigenvalues -- -7.33693 -7.33425 -7.33254 -7.22838 -7.22322 Alpha occ. eigenvalues -- -7.22267 -7.21952 -7.21466 -7.21417 -7.19626 Alpha occ. eigenvalues -- -7.19149 -7.19047 -4.27580 -4.26924 -2.83075 Alpha occ. eigenvalues -- -2.82843 -2.82609 -2.82598 -2.81987 -2.81707 Alpha occ. eigenvalues -- -1.02258 -0.94359 -0.82733 -0.81259 -0.80231 Alpha occ. eigenvalues -- -0.74140 -0.60369 -0.57855 -0.54147 -0.51443 Alpha occ. eigenvalues -- -0.45459 -0.43386 -0.42799 -0.40337 -0.38381 Alpha occ. eigenvalues -- -0.35233 -0.35054 -0.34428 -0.33428 -0.32990 Alpha occ. eigenvalues -- -0.32774 -0.32106 -0.28956 -0.25636 Alpha virt. eigenvalues -- -0.08371 -0.05372 -0.03297 -0.02497 0.00096 Alpha virt. eigenvalues -- 0.01484 0.03274 0.04220 0.09777 0.10104 Alpha virt. eigenvalues -- 0.11477 0.12946 0.14432 0.15680 0.16255 Alpha virt. eigenvalues -- 0.22310 0.26341 0.27889 0.30490 0.32581 Alpha virt. eigenvalues -- 0.32811 0.33759 0.35157 0.37252 0.40007 Alpha virt. eigenvalues -- 0.41171 0.43192 0.44119 0.46074 0.47243 Alpha virt. eigenvalues -- 0.48768 0.51098 0.51622 0.52503 0.52850 Alpha virt. eigenvalues -- 0.55634 0.56782 0.57596 0.58598 0.59787 Alpha virt. eigenvalues -- 0.60592 0.61628 0.62247 0.63002 0.65410 Alpha virt. eigenvalues -- 0.67984 0.69922 0.78210 0.81926 0.83284 Alpha virt. eigenvalues -- 0.85800 0.86490 0.86711 0.87211 0.88736 Alpha virt. eigenvalues -- 0.88973 0.89603 0.91685 0.94235 0.94625 Alpha virt. eigenvalues -- 0.96424 0.99823 1.01648 1.09905 1.12944 Alpha virt. eigenvalues -- 1.19139 1.21050 1.26596 19.16243 19.92499 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.551142 -0.150652 0.238090 0.391479 0.387454 -0.007104 2 Al -0.150652 11.722143 0.424620 -0.009636 -0.009416 0.364142 3 Br 0.238090 0.424620 6.067440 -0.020808 -0.013729 -0.012029 4 Cl 0.391479 -0.009636 -0.020808 16.960293 -0.040681 -0.000002 5 Cl 0.387454 -0.009416 -0.013729 -0.040681 16.931802 0.000007 6 Cl -0.007104 0.364142 -0.012029 -0.000002 0.000007 17.095580 7 Cl 0.324727 0.194687 -0.188723 -0.015843 -0.008790 -0.011791 8 Br -0.010101 0.431307 -0.015216 0.000019 -0.000001 -0.149599 7 8 1 Al 0.324727 -0.010101 2 Al 0.194687 0.431307 3 Br -0.188723 -0.015216 4 Cl -0.015843 0.000019 5 Cl -0.008790 -0.000001 6 Cl -0.011791 -0.149599 7 Cl 16.538214 -0.012226 8 Br -0.012226 6.973021 Mulliken charges: 1 1 Al 0.274966 2 Al 0.032804 3 Br 0.520357 4 Cl -0.264820 5 Cl -0.246645 6 Cl -0.279203 7 Cl 0.179746 8 Br -0.217205 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.274966 2 Al 0.032804 3 Br 0.520357 4 Cl -0.264820 5 Cl -0.246645 6 Cl -0.279203 7 Cl 0.179746 8 Br -0.217205 Electronic spatial extent (au): = 3262.1922 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.9289 Y= -0.5288 Z= -0.2200 Tot= 2.0121 Quadrupole moment (field-independent basis, Debye-Ang): XX= -135.5652 YY= -116.4024 ZZ= -98.3815 XY= 3.8244 XZ= -1.4778 YZ= 0.6945 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.7821 YY= 0.3806 ZZ= 18.4015 XY= 3.8244 XZ= -1.4778 YZ= 0.6945 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 108.4202 YYY= 29.3686 ZZZ= -36.0732 XYY= 27.7796 XXY= 9.3593 XXZ= -14.7098 XZZ= 24.1828 YZZ= 7.8050 YYZ= -15.2821 XYZ= 0.7279 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3861.1471 YYYY= -1021.8542 ZZZZ= -416.6298 XXXY= 106.5541 XXXZ= 36.0797 YYYX= 127.2974 YYYZ= 10.7558 ZZZX= 22.5794 ZZZY= 11.5954 XXYY= -836.2654 XXZZ= -661.6054 YYZZ= -237.9356 XXYZ= 7.0649 YYXZ= 12.6779 ZZXY= 33.0697 N-N= 8.105267869378D+02 E-N=-7.204542355217D+03 KE= 2.331215634616D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 683 LenP2D= 4104. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.165578933 0.096127038 -0.023436396 2 13 -0.243140299 -0.326785606 0.017184382 3 35 0.051536591 0.406303296 0.009465233 4 17 -0.017713750 -0.016105877 0.020550359 5 17 -0.028664414 -0.019166531 -0.010565651 6 17 0.034003530 0.017935454 0.023947490 7 17 0.020563547 -0.172137306 -0.003340663 8 35 0.017835862 0.013829532 -0.033804754 ------------------------------------------------------------------- Cartesian Forces: Max 0.406303296 RMS 0.130272202 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.355312449 RMS 0.075318328 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 --- 0.04518 0.08882 0.10750 0.13497 0.14179 Eigenvalues --- 0.15145 0.16352 0.16549 0.17088 0.17088 Eigenvalues --- 0.17088 0.17125 0.17456 0.18500 0.24865 Eigenvalues --- 0.25000 0.40254 0.42752 RFO step: Lambda=-2.95828248D-01 EMin= 4.51803651D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.449 Iteration 1 RMS(Cart)= 0.05094788 RMS(Int)= 0.00393935 Iteration 2 RMS(Cart)= 0.00298395 RMS(Int)= 0.00038593 Iteration 3 RMS(Cart)= 0.00000448 RMS(Int)= 0.00038590 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00038590 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.06006 0.10211 0.00000 0.09851 0.09899 4.15905 R2 4.23299 -0.02990 0.00000 -0.02873 -0.02873 4.20425 R3 4.23299 -0.03336 0.00000 -0.03207 -0.03207 4.20092 R4 3.66330 0.13801 0.00000 0.08257 0.08227 3.74557 R5 3.41804 0.35531 0.00000 0.22330 0.22359 3.64164 R6 4.23299 -0.01118 0.00000 -0.01074 -0.01074 4.22224 R7 3.97895 0.06917 0.00000 0.05981 0.05934 4.03829 R8 4.51645 0.00143 0.00000 0.00167 0.00167 4.51811 A1 1.89057 -0.01716 0.00000 -0.01000 -0.00992 1.88065 A2 2.03478 -0.02889 0.00000 -0.01937 -0.01925 2.01553 A3 1.43873 0.06424 0.00000 0.04514 0.04553 1.48426 A4 1.72409 0.02603 0.00000 0.02076 0.02058 1.74467 A5 2.08426 -0.01746 0.00000 -0.01391 -0.01408 2.07018 A6 2.26946 -0.02951 0.00000 -0.02377 -0.02384 2.24562 A7 2.27484 -0.04030 0.00000 -0.03802 -0.03795 2.23690 A8 1.51458 0.02557 0.00000 0.02477 0.02442 1.53900 A9 2.28007 -0.03774 0.00000 -0.03592 -0.03583 2.24425 A10 2.02259 -0.02423 0.00000 -0.02296 -0.02296 1.99962 A11 1.38104 0.08310 0.00000 0.07847 0.07871 1.45975 A12 2.05551 -0.02148 0.00000 -0.02074 -0.02072 2.03479 A13 1.68640 -0.08129 0.00000 -0.06153 -0.06016 1.62625 A14 1.64347 -0.00852 0.00000 -0.00838 -0.00980 1.63367 D1 2.06915 -0.00090 0.00000 -0.00256 -0.00253 2.06662 D2 -2.29039 0.00463 0.00000 0.00623 0.00626 -2.28413 D3 0.00000 -0.00157 0.00000 -0.00137 -0.00135 -0.00135 D4 0.00000 0.00134 0.00000 0.00117 0.00122 0.00122 D5 -1.86413 -0.01366 0.00000 -0.01168 -0.01152 -1.87565 D6 2.06917 0.01035 0.00000 0.00782 0.00765 2.07682 D7 2.12454 -0.02609 0.00000 -0.02424 -0.02413 2.10041 D8 0.00000 0.00144 0.00000 0.00125 0.00125 0.00125 D9 -2.17331 0.02594 0.00000 0.02456 0.02447 -2.14884 D10 0.00000 -0.00158 0.00000 -0.00138 -0.00139 -0.00139 D11 -2.33689 0.03946 0.00000 0.03698 0.03688 -2.30001 D12 2.35690 -0.03946 0.00000 -0.03727 -0.03719 2.31971 Item Value Threshold Converged? Maximum Force 0.355312 0.000450 NO RMS Force 0.075318 0.000300 NO Maximum Displacement 0.194212 0.001800 NO RMS Displacement 0.052342 0.001200 NO Predicted change in Energy=-1.168450D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.869362 -1.650557 -0.011186 2 13 0 -3.726725 -2.554124 0.204686 3 35 0 -2.896430 -0.815253 0.181454 4 17 0 -0.017054 -0.926108 -1.934323 5 17 0 0.638009 -0.839581 1.407270 6 17 0 -4.992148 -3.458529 1.808718 7 17 0 -1.778068 -3.411759 0.020710 8 35 0 -5.417719 -3.418648 -1.247710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.004589 0.000000 3 Br 2.200874 1.927071 0.000000 4 Cl 2.224795 4.581207 3.574858 0.000000 5 Cl 2.223032 4.841153 3.741052 3.406294 0.000000 6 Cl 4.855736 2.234315 3.745255 6.721241 6.222436 7 Cl 1.982069 2.136971 2.831681 3.619639 3.791580 8 Br 5.034152 2.390883 3.895777 5.987603 7.097348 6 7 8 6 Cl 0.000000 7 Cl 3.678242 0.000000 8 Br 3.086171 3.854348 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 -1.934048 0.034943 0.360737 2 13 0 1.022401 -0.339825 -0.022033 3 35 0 -0.455187 -0.204028 -1.251625 4 17 0 -2.900728 2.022429 0.105514 5 17 0 -3.719878 -1.281801 0.223389 6 17 0 2.456916 -2.034051 0.230808 7 17 0 -0.376513 -0.113764 1.577523 8 35 0 2.999040 1.000761 0.087735 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7783794 0.2444421 0.2216918 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 804.0334989712 Hartrees. Warning! Br atom 3 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= 684 LenP2D= 4107. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 4.81D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.001746 -0.001834 0.002436 Ang= 0.40 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) = -2352.22547011 A.U. after 13 cycles NFock= 13 Conv=0.63D-08 -V/T= 2.0092 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 684 LenP2D= 4107. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.133251964 0.078982361 -0.020886121 2 13 -0.168197444 -0.208614709 0.014248297 3 35 0.013521231 0.257561750 0.008688614 4 17 -0.016212958 -0.014754598 0.018612706 5 17 -0.026304901 -0.017452355 -0.009394517 6 17 0.030307675 0.017698581 0.010240256 7 17 0.014851679 -0.126927071 -0.001738709 8 35 0.018782752 0.013506041 -0.019770527 ------------------------------------------------------------------- Cartesian Forces: Max 0.257561750 RMS 0.087452126 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.218246033 RMS 0.049511651 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= -1.09D-01 DEPred=-1.17D-01 R= 9.32D-01 TightC=F SS= 1.41D+00 RLast= 3.07D-01 DXNew= 5.0454D-01 9.2047D-01 Trust test= 9.32D-01 RLast= 3.07D-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)= 0.09578960 RMS(Int)= 0.04053744 Iteration 2 RMS(Cart)= 0.03099601 RMS(Int)= 0.00487673 Iteration 3 RMS(Cart)= 0.00399969 RMS(Int)= 0.00209573 Iteration 4 RMS(Cart)= 0.00001004 RMS(Int)= 0.00209571 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00209571 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.15905 0.07777 0.19798 0.00000 0.20023 4.35928 R2 4.20425 -0.02710 -0.05747 0.00000 -0.05747 4.14678 R3 4.20092 -0.03020 -0.06413 0.00000 -0.06413 4.13679 R4 3.74557 0.10076 0.16453 0.00000 0.16305 3.90862 R5 3.64164 0.21825 0.44719 0.00000 0.44855 4.09018 R6 4.22224 -0.01698 -0.02149 0.00000 -0.02149 4.20076 R7 4.03829 0.05129 0.11867 0.00000 0.11636 4.15465 R8 4.51811 -0.00616 0.00334 0.00000 0.00334 4.52145 A1 1.88065 -0.00976 -0.01984 0.00000 -0.01929 1.86136 A2 2.01553 -0.01835 -0.03850 0.00000 -0.03767 1.97786 A3 1.48426 0.04000 0.09106 0.00000 0.09306 1.57732 A4 1.74467 0.02363 0.04116 0.00000 0.04008 1.78475 A5 2.07018 -0.01419 -0.02815 0.00000 -0.02907 2.04111 A6 2.24562 -0.02352 -0.04768 0.00000 -0.04798 2.19763 A7 2.23690 -0.03062 -0.07589 0.00000 -0.07543 2.16147 A8 1.53900 0.01989 0.04884 0.00000 0.04687 1.58587 A9 2.24425 -0.02800 -0.07165 0.00000 -0.07110 2.17315 A10 1.99962 -0.01844 -0.04593 0.00000 -0.04581 1.95381 A11 1.45975 0.06193 0.15741 0.00000 0.15871 1.61845 A12 2.03479 -0.01605 -0.04144 0.00000 -0.04119 1.99360 A13 1.62625 -0.04852 -0.12032 0.00000 -0.11265 1.51359 A14 1.63367 -0.01137 -0.01959 0.00000 -0.02729 1.60639 D1 2.06662 -0.00464 -0.00506 0.00000 -0.00491 2.06171 D2 -2.28413 0.00856 0.01252 0.00000 0.01274 -2.27139 D3 -0.00135 -0.00166 -0.00270 0.00000 -0.00265 -0.00400 D4 0.00122 0.00156 0.00243 0.00000 0.00271 0.00393 D5 -1.87565 -0.00793 -0.02304 0.00000 -0.02192 -1.89757 D6 2.07682 0.00382 0.01530 0.00000 0.01412 2.09094 D7 2.10041 -0.01835 -0.04827 0.00000 -0.04773 2.05268 D8 0.00125 0.00156 0.00249 0.00000 0.00251 0.00376 D9 -2.14884 0.01851 0.04894 0.00000 0.04851 -2.10034 D10 -0.00139 -0.00172 -0.00277 0.00000 -0.00280 -0.00419 D11 -2.30001 0.02886 0.07377 0.00000 0.07329 -2.22672 D12 2.31971 -0.02897 -0.07437 0.00000 -0.07394 2.24577 Item Value Threshold Converged? Maximum Force 0.218246 0.000450 NO RMS Force 0.049512 0.000300 NO Maximum Displacement 0.382523 0.001800 NO RMS Displacement 0.104219 0.001200 NO Predicted change in Energy=-8.601126D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.874320 -1.628578 -0.018235 2 13 0 -3.777172 -2.606536 0.210616 3 35 0 -2.934828 -0.612830 0.191610 4 17 0 -0.038506 -0.964749 -1.935542 5 17 0 0.606216 -0.889641 1.414986 6 17 0 -4.899943 -3.459793 1.928994 7 17 0 -1.773584 -3.490865 0.017736 8 35 0 -5.367360 -3.421567 -1.380545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.071697 0.000000 3 Br 2.306832 2.164433 0.000000 4 Cl 2.194384 4.612925 3.610720 0.000000 5 Cl 2.189095 4.859252 3.756629 3.412820 0.000000 6 Cl 4.832255 2.222945 3.871095 6.692791 6.098170 7 Cl 2.068352 2.198546 3.108344 3.634151 3.792377 8 Br 5.025745 2.392648 4.034586 5.894121 7.064648 6 7 8 6 Cl 0.000000 7 Cl 3.664423 0.000000 8 Br 3.342601 3.856841 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 -1.922388 0.068578 0.377962 2 13 0 1.093899 -0.385342 0.015619 3 35 0 -0.513774 -0.226606 -1.424854 4 17 0 -2.813735 2.061850 0.159586 5 17 0 -3.680389 -1.234860 0.326785 6 17 0 2.339711 -2.206614 0.284699 7 17 0 -0.320704 -0.104958 1.675103 8 35 0 2.995126 1.065344 0.090526 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6829841 0.2434487 0.2220582 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 793.4317340879 Hartrees. Warning! Br atom 3 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= 686 LenP2D= 4102. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.00D-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= 0.999967 0.003722 -0.004331 0.005847 Ang= 0.94 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) = -2352.34183472 A.U. after 13 cycles NFock= 13 Conv=0.55D-08 -V/T= 2.0095 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 686 LenP2D= 4102. 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 0.083565832 0.054745290 -0.016423353 2 13 -0.087490655 -0.080407144 0.010662219 3 35 -0.011596268 0.084964699 0.006094157 4 17 -0.013253784 -0.012319115 0.014108514 5 17 -0.021055503 -0.014270077 -0.006268613 6 17 0.024030965 0.016585497 -0.006780325 7 17 0.006640490 -0.062030486 0.000361924 8 35 0.019158923 0.012731336 -0.001754523 ------------------------------------------------------------------- Cartesian Forces: Max 0.087490655 RMS 0.040005081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.067634476 RMS 0.021202559 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 1.68173. Iteration 1 RMS(Cart)= 0.15437127 RMS(Int)= 0.09591253 Iteration 2 RMS(Cart)= 0.03758438 RMS(Int)= 0.05323968 Iteration 3 RMS(Cart)= 0.03282288 RMS(Int)= 0.01707633 Iteration 4 RMS(Cart)= 0.01471693 RMS(Int)= 0.00512865 Iteration 5 RMS(Cart)= 0.00010294 RMS(Int)= 0.00512786 Iteration 6 RMS(Cart)= 0.00000030 RMS(Int)= 0.00512786 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.35928 0.03895 0.33673 0.00000 0.34108 4.70036 R2 4.14678 -0.02110 -0.09665 0.00000 -0.09665 4.05014 R3 4.13679 -0.02316 -0.10785 0.00000 -0.10785 4.02894 R4 3.90862 0.05100 0.27421 0.00000 0.27133 4.17995 R5 4.09018 0.06763 0.75434 0.00000 0.75692 4.84710 R6 4.20076 -0.02374 -0.03613 0.00000 -0.03613 4.16462 R7 4.15465 0.02655 0.19568 0.00000 0.19087 4.34552 R8 4.52145 -0.01591 0.00561 0.00000 0.00561 4.52706 A1 1.86136 -0.00014 -0.03243 0.00000 -0.03062 1.83074 A2 1.97786 -0.00490 -0.06334 0.00000 -0.06042 1.91744 A3 1.57732 0.00912 0.15650 0.00000 0.16107 1.73839 A4 1.78475 0.02045 0.06740 0.00000 0.06398 1.84873 A5 2.04111 -0.00982 -0.04888 0.00000 -0.05120 1.98991 A6 2.19763 -0.01569 -0.08070 0.00000 -0.08104 2.11659 A7 2.16147 -0.01776 -0.12685 0.00000 -0.12530 2.03617 A8 1.58587 0.00789 0.07882 0.00000 0.07388 1.65975 A9 2.17315 -0.01510 -0.11957 0.00000 -0.11796 2.05519 A10 1.95381 -0.00884 -0.07704 0.00000 -0.07609 1.87772 A11 1.61845 0.03538 0.26690 0.00000 0.26999 1.88844 A12 1.99360 -0.00701 -0.06927 0.00000 -0.06803 1.92557 A13 1.51359 -0.01105 -0.18945 0.00000 -0.17046 1.34314 A14 1.60639 -0.00598 -0.04589 0.00000 -0.06456 1.54183 D1 2.06171 -0.00900 -0.00826 0.00000 -0.00783 2.05388 D2 -2.27139 0.01296 0.02142 0.00000 0.02215 -2.24924 D3 -0.00400 -0.00172 -0.00445 0.00000 -0.00457 -0.00857 D4 0.00393 0.00173 0.00456 0.00000 0.00538 0.00931 D5 -1.89757 -0.00125 -0.03686 0.00000 -0.03299 -1.93056 D6 2.09094 -0.00360 0.02375 0.00000 0.01959 2.11053 D7 2.05268 -0.00993 -0.08027 0.00000 -0.07938 1.97330 D8 0.00376 0.00164 0.00423 0.00000 0.00440 0.00816 D9 -2.10034 0.01068 0.08157 0.00000 0.08095 -2.01938 D10 -0.00419 -0.00181 -0.00472 0.00000 -0.00475 -0.00894 D11 -2.22672 0.01699 0.12325 0.00000 0.12236 -2.10436 D12 2.24577 -0.01738 -0.12435 0.00000 -0.12342 2.12235 Item Value Threshold Converged? Maximum Force 0.067634 0.000450 NO RMS Force 0.021203 0.000300 NO Maximum Displacement 0.627392 0.001800 NO RMS Displacement 0.176279 0.001200 NO Predicted change in Energy=-3.167365D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.906243 -1.604846 -0.027126 2 13 0 -3.841974 -2.703120 0.220388 3 35 0 -2.998469 -0.280829 0.210257 4 17 0 -0.104250 -1.031232 -1.930086 5 17 0 0.520885 -0.970678 1.424307 6 17 0 -4.720553 -3.436528 2.103750 7 17 0 -1.755285 -3.646937 0.013315 8 35 0 -5.253608 -3.400389 -1.585184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.144199 0.000000 3 Br 2.487324 2.564976 0.000000 4 Cl 2.143241 4.624968 3.677047 0.000000 5 Cl 2.132022 4.846165 3.786246 3.412684 0.000000 6 Cl 4.737579 2.203824 4.063168 6.585404 5.832215 7 Cl 2.211933 2.299553 3.593742 3.653031 3.786055 8 Br 4.954906 2.395617 4.247460 5.678710 6.950201 6 7 8 6 Cl 0.000000 7 Cl 3.634145 0.000000 8 Br 3.727424 3.854121 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 -1.867182 0.134597 0.418394 2 13 0 1.200117 -0.472060 0.087284 3 35 0 -0.626960 -0.262719 -1.700750 4 17 0 -2.615915 2.135859 0.251571 5 17 0 -3.583739 -1.127228 0.500555 6 17 0 2.090302 -2.469219 0.362543 7 17 0 -0.208092 -0.088183 1.864228 8 35 0 2.971770 1.140322 0.066035 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5605149 0.2437214 0.2261273 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 781.5785472399 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= 688 LenP2D= 4090. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.34D-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= 0.999834 0.006599 -0.010226 0.013588 Ang= 2.09 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) = -2352.38838875 A.U. after 13 cycles NFock= 13 Conv=0.73D-08 -V/T= 2.0098 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 688 LenP2D= 4090. 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 0.031633225 0.030539726 -0.010862388 2 13 -0.035749128 -0.014797123 0.006570099 3 35 -0.005183752 -0.021412688 0.001977971 4 17 -0.008523757 -0.008566698 0.004658208 5 17 -0.011011547 -0.009302775 0.001434961 6 17 0.014932818 0.013666936 -0.019886487 7 17 -0.003311813 -0.001161619 0.001982914 8 35 0.017213954 0.011034242 0.014124722 ------------------------------------------------------------------- Cartesian Forces: Max 0.035749128 RMS 0.015675632 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027493102 RMS 0.010416329 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 --- 0.04597 0.08679 0.10493 0.10937 0.15273 Eigenvalues --- 0.16240 0.16423 0.17088 0.17122 0.17223 Eigenvalues --- 0.17300 0.17491 0.17618 0.18675 0.20270 Eigenvalues --- 0.24884 0.27594 0.41247 RFO step: Lambda=-2.03578870D-02 EMin= 4.59722125D-02 Quartic linear search produced a step of -0.01741. Iteration 1 RMS(Cart)= 0.05978259 RMS(Int)= 0.00428701 Iteration 2 RMS(Cart)= 0.00434075 RMS(Int)= 0.00094212 Iteration 3 RMS(Cart)= 0.00000480 RMS(Int)= 0.00094211 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00094211 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.70036 0.00008 -0.00594 0.01125 0.00552 4.70588 R2 4.05014 -0.00962 0.00168 -0.05276 -0.05108 3.99906 R3 4.02894 -0.00916 0.00188 -0.05084 -0.04897 3.97997 R4 4.17995 0.00815 -0.00472 0.02603 0.02153 4.20148 R5 4.84710 -0.01377 -0.01318 -0.01726 -0.03068 4.81642 R6 4.16462 -0.02749 0.00063 -0.14365 -0.14302 4.02161 R7 4.34552 0.00227 -0.00332 0.01209 0.00859 4.35412 R8 4.52706 -0.02400 -0.00010 -0.21799 -0.21809 4.30897 A1 1.83074 0.00693 0.00053 0.02951 0.02865 1.85939 A2 1.91744 0.00541 0.00105 0.00791 0.00554 1.92298 A3 1.73839 -0.01384 -0.00280 -0.05331 -0.05668 1.68171 A4 1.84873 0.01786 -0.00111 0.10107 0.09927 1.94800 A5 1.98991 -0.00638 0.00089 -0.02950 -0.02865 1.96127 A6 2.11659 -0.00933 0.00141 -0.05465 -0.05445 2.06215 A7 2.03617 -0.00698 0.00218 -0.03673 -0.03458 2.00159 A8 1.65975 -0.00791 -0.00129 -0.03861 -0.04081 1.61894 A9 2.05519 -0.00468 0.00205 -0.02954 -0.02778 2.02741 A10 1.87772 0.00186 0.00132 0.00737 0.00778 1.88550 A11 1.88844 0.01329 -0.00470 0.07776 0.07261 1.96105 A12 1.92557 0.00272 0.00118 0.00931 0.00942 1.93499 A13 1.34314 0.01211 0.00297 0.04579 0.04937 1.39250 A14 1.54183 0.00961 0.00112 0.04598 0.04790 1.58974 D1 2.05388 -0.01146 0.00014 -0.05178 -0.05243 2.00145 D2 -2.24924 0.01508 -0.00039 0.08334 0.08334 -2.16590 D3 -0.00857 -0.00141 0.00008 -0.00865 -0.00811 -0.01668 D4 0.00931 0.00152 -0.00009 0.00944 0.00885 0.01816 D5 -1.93056 0.00332 0.00057 0.01487 0.01446 -1.91610 D6 2.11053 -0.00775 -0.00034 -0.05334 -0.05116 2.05937 D7 1.97330 -0.00320 0.00138 -0.01680 -0.01479 1.95851 D8 0.00816 0.00136 -0.00008 0.00831 0.00786 0.01601 D9 -2.01938 0.00479 -0.00141 0.03219 0.03007 -1.98931 D10 -0.00894 -0.00150 0.00008 -0.00916 -0.00872 -0.01766 D11 -2.10436 0.00886 -0.00213 0.04481 0.04314 -2.06122 D12 2.12235 -0.00971 0.00215 -0.05811 -0.05623 2.06612 Item Value Threshold Converged? Maximum Force 0.027493 0.000450 NO RMS Force 0.010416 0.000300 NO Maximum Displacement 0.130789 0.001800 NO RMS Displacement 0.060688 0.001200 NO Predicted change in Energy=-1.149829D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.878428 -1.564862 -0.052439 2 13 0 -3.876826 -2.740149 0.220353 3 35 0 -3.028555 -0.336727 0.212069 4 17 0 -0.130835 -1.064713 -1.967982 5 17 0 0.465330 -1.013922 1.472842 6 17 0 -4.672728 -3.395248 2.082174 7 17 0 -1.753059 -3.608043 0.007644 8 35 0 -5.184397 -3.350895 -1.545039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.232044 0.000000 3 Br 2.490246 2.548739 0.000000 4 Cl 2.116211 4.650628 3.698563 0.000000 5 Cl 2.106110 4.837655 3.775629 3.492458 0.000000 6 Cl 4.722669 2.128142 3.944001 6.516437 5.695756 7 Cl 2.223327 2.304099 3.517128 3.606000 3.714501 8 Br 4.894808 2.280211 4.101255 5.562733 6.818245 6 7 8 6 Cl 0.000000 7 Cl 3.587955 0.000000 8 Br 3.663393 3.775054 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 -1.907704 0.162872 0.369250 2 13 0 1.252760 -0.465866 0.119717 3 35 0 -0.550961 -0.280128 -1.671418 4 17 0 -2.581969 2.163356 0.221664 5 17 0 -3.516511 -1.191792 0.480269 6 17 0 2.043602 -2.423735 0.384874 7 17 0 -0.243055 -0.063830 1.825523 8 35 0 2.881793 1.129012 0.075242 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5692759 0.2540416 0.2334197 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 788.6826768670 Hartrees. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 688 LenP2D= 4109. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.46D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 0.004222 0.005848 -0.002699 Ang= 0.88 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) = -2352.40328700 A.U. after 11 cycles NFock= 11 Conv=0.78D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 688 LenP2D= 4109. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.016603433 0.020622122 -0.007386660 2 13 -0.011725090 -0.002039271 0.008591921 3 35 -0.003692608 -0.015271010 0.001245192 4 17 -0.004072019 -0.004682507 0.001197452 5 17 -0.005003229 -0.005335099 0.002639785 6 17 0.006687479 0.006569254 -0.005362191 7 17 -0.002066600 -0.003551898 0.001460567 8 35 0.003268634 0.003688408 -0.002386065 ------------------------------------------------------------------- Cartesian Forces: Max 0.020622122 RMS 0.007867108 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010829282 RMS 0.005737293 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= -1.49D-02 DEPred=-1.15D-02 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 3.54D-01 DXNew= 8.4853D-01 1.0605D+00 Trust test= 1.30D+00 RLast= 3.54D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04587 0.07973 0.11021 0.11367 0.11992 Eigenvalues --- 0.15810 0.16502 0.16777 0.16916 0.16969 Eigenvalues --- 0.17089 0.17196 0.17286 0.18320 0.19645 Eigenvalues --- 0.24807 0.27686 0.40907 RFO step: Lambda=-4.86025390D-03 EMin= 4.58744027D-02 Quartic linear search produced a step of 0.59790. Iteration 1 RMS(Cart)= 0.06688791 RMS(Int)= 0.00397002 Iteration 2 RMS(Cart)= 0.00336854 RMS(Int)= 0.00209421 Iteration 3 RMS(Cart)= 0.00000385 RMS(Int)= 0.00209421 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00209421 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.70588 -0.00023 0.00330 -0.00655 -0.00276 4.70312 R2 3.99906 -0.00363 -0.03054 -0.00796 -0.03850 3.96056 R3 3.97997 -0.00268 -0.02928 -0.00040 -0.02968 3.95029 R4 4.20148 0.00751 0.01287 0.01767 0.03082 4.23230 R5 4.81642 -0.01040 -0.01835 -0.03933 -0.05799 4.75842 R6 4.02161 -0.00921 -0.08551 -0.01481 -0.10032 3.92129 R7 4.35412 0.00213 0.00514 0.00724 0.01193 4.36605 R8 4.30897 -0.00102 -0.13039 0.11421 -0.01618 4.29279 A1 1.85939 0.00446 0.01713 0.02403 0.03795 1.89735 A2 1.92298 0.00276 0.00331 0.00708 0.00288 1.92586 A3 1.68171 -0.00853 -0.03389 -0.03586 -0.07056 1.61116 A4 1.94800 0.01083 0.05936 0.05684 0.11388 2.06188 A5 1.96127 -0.00378 -0.01713 -0.01567 -0.03285 1.92842 A6 2.06215 -0.00700 -0.03255 -0.04204 -0.07698 1.98517 A7 2.00159 -0.00577 -0.02067 -0.03056 -0.05120 1.95039 A8 1.61894 -0.00433 -0.02440 -0.02342 -0.04976 1.56918 A9 2.02741 -0.00435 -0.01661 -0.02786 -0.04531 1.98210 A10 1.88550 0.00075 0.00465 0.00725 0.00961 1.89511 A11 1.96105 0.01046 0.04342 0.05830 0.10039 2.06144 A12 1.93499 0.00108 0.00563 0.00476 0.00749 1.94248 A13 1.39250 0.00785 0.02952 0.03377 0.06501 1.45751 A14 1.58974 0.00498 0.02864 0.02534 0.05493 1.64467 D1 2.00145 -0.00705 -0.03135 -0.02871 -0.06207 1.93939 D2 -2.16590 0.01033 0.04983 0.05865 0.10919 -2.05671 D3 -0.01668 -0.00090 -0.00485 -0.00451 -0.00838 -0.02506 D4 0.01816 0.00096 0.00529 0.00485 0.00905 0.02721 D5 -1.91610 0.00114 0.00864 -0.00033 0.00659 -1.90951 D6 2.05937 -0.00410 -0.03059 -0.02689 -0.05218 2.00719 D7 1.95851 -0.00181 -0.00885 -0.00648 -0.01393 1.94457 D8 0.01601 0.00090 0.00470 0.00442 0.00825 0.02427 D9 -1.98931 0.00332 0.01798 0.01999 0.03614 -1.95317 D10 -0.01766 -0.00099 -0.00521 -0.00489 -0.00921 -0.02687 D11 -2.06122 0.00674 0.02579 0.03549 0.06251 -1.99871 D12 2.06612 -0.00751 -0.03362 -0.04523 -0.07938 1.98674 Item Value Threshold Converged? Maximum Force 0.010829 0.000450 NO RMS Force 0.005737 0.000300 NO Maximum Displacement 0.146925 0.001800 NO RMS Displacement 0.066257 0.001200 NO Predicted change in Energy=-5.875360D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.842805 -1.507037 -0.081058 2 13 0 -3.905870 -2.785637 0.236096 3 35 0 -3.058572 -0.414477 0.220159 4 17 0 -0.147175 -1.094643 -2.014597 5 17 0 0.410566 -1.065467 1.532595 6 17 0 -4.611288 -3.337519 2.107904 7 17 0 -1.739984 -3.557156 0.008700 8 35 0 -5.164370 -3.312623 -1.580178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.334333 0.000000 3 Br 2.488783 2.518049 0.000000 4 Cl 2.095840 4.696048 3.732692 0.000000 5 Cl 2.090406 4.824056 3.765792 3.590891 0.000000 6 Cl 4.726911 2.075056 3.810340 6.477177 5.541861 7 Cl 2.239638 2.310414 3.414649 3.562968 3.627070 8 Br 4.917666 2.271649 4.009346 5.502763 6.768972 6 7 8 6 Cl 0.000000 7 Cl 3.563607 0.000000 8 Br 3.729407 3.782956 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 -1.967773 0.217627 0.296313 2 13 0 1.285111 -0.503198 0.166200 3 35 0 -0.471281 -0.292370 -1.625785 4 17 0 -2.530759 2.233818 0.193534 5 17 0 -3.477145 -1.221060 0.443880 6 17 0 1.923047 -2.464971 0.390570 7 17 0 -0.310447 -0.059068 1.777086 8 35 0 2.859703 1.132490 0.091532 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5674102 0.2622498 0.2355026 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 792.2155816698 Hartrees. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 689 LenP2D= 4112. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.79D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999959 0.001854 0.007915 0.004104 Ang= 1.04 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -2352.40956784 A.U. after 11 cycles NFock= 11 Conv=0.65D-08 -V/T= 2.0096 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 689 LenP2D= 4112. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.004080070 0.010459726 -0.003187932 2 13 0.001167014 0.004304521 -0.003734224 3 35 -0.002552154 -0.005549762 0.000244263 4 17 -0.000402289 -0.000996278 -0.001210222 5 17 -0.000391681 -0.001588326 0.002562657 6 17 -0.001196623 -0.000365262 0.006848188 7 17 -0.001724810 -0.007470865 0.000417747 8 35 0.001020473 0.001206246 -0.001940478 ------------------------------------------------------------------- Cartesian Forces: Max 0.010459726 RMS 0.003724774 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007375955 RMS 0.002571668 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= -6.28D-03 DEPred=-5.88D-03 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 3.14D-01 DXNew= 1.4270D+00 9.4263D-01 Trust test= 1.07D+00 RLast= 3.14D-01 DXMaxT set to 9.43D-01 ITU= 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04572 0.07044 0.10734 0.11398 0.12716 Eigenvalues --- 0.15797 0.15964 0.16121 0.16373 0.16594 Eigenvalues --- 0.17089 0.17316 0.17971 0.19755 0.19797 Eigenvalues --- 0.24841 0.27874 0.40538 RFO step: Lambda=-1.08765559D-03 EMin= 4.57155396D-02 Quartic linear search produced a step of 0.26440. Iteration 1 RMS(Cart)= 0.03282476 RMS(Int)= 0.00098962 Iteration 2 RMS(Cart)= 0.00071993 RMS(Int)= 0.00069376 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00069376 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.70312 0.00025 -0.00073 0.00138 0.00080 4.70392 R2 3.96056 0.00079 -0.01018 0.00710 -0.00308 3.95748 R3 3.95029 0.00141 -0.00785 0.01080 0.00295 3.95324 R4 4.23230 0.00738 0.00815 0.02014 0.02835 4.26066 R5 4.75842 -0.00491 -0.01533 -0.01269 -0.02810 4.73032 R6 3.92129 0.00668 -0.02652 0.05034 0.02382 3.94510 R7 4.36605 0.00110 0.00316 0.00399 0.00700 4.37305 R8 4.29279 0.00071 -0.00428 -0.00186 -0.00614 4.28665 A1 1.89735 0.00127 0.01004 0.00816 0.01716 1.91451 A2 1.92586 0.00042 0.00076 0.00021 -0.00155 1.92431 A3 1.61116 -0.00153 -0.01866 -0.00428 -0.02312 1.58803 A4 2.06188 0.00337 0.03011 0.01825 0.04733 2.10921 A5 1.92842 -0.00117 -0.00868 -0.00485 -0.01357 1.91485 A6 1.98517 -0.00329 -0.02035 -0.02150 -0.04266 1.94251 A7 1.95039 -0.00226 -0.01354 -0.00906 -0.02255 1.92784 A8 1.56918 0.00106 -0.01316 0.00258 -0.01116 1.55802 A9 1.98210 -0.00268 -0.01198 -0.01603 -0.02841 1.95369 A10 1.89511 0.00003 0.00254 0.00412 0.00601 1.90112 A11 2.06144 0.00414 0.02654 0.02058 0.04659 2.10803 A12 1.94248 -0.00110 0.00198 -0.00656 -0.00563 1.93686 A13 1.45751 0.00165 0.01719 0.00468 0.02243 1.47994 A14 1.64467 -0.00118 0.01452 -0.00294 0.01180 1.65646 D1 1.93939 -0.00173 -0.01641 -0.00444 -0.02161 1.91777 D2 -2.05671 0.00403 0.02887 0.02616 0.05530 -2.00141 D3 -0.02506 -0.00013 -0.00221 0.00089 -0.00105 -0.02610 D4 0.02721 0.00011 0.00239 -0.00106 0.00102 0.02822 D5 -1.90951 -0.00041 0.00174 -0.00722 -0.00583 -1.91534 D6 2.00719 -0.00096 -0.01380 -0.00800 -0.02016 1.98703 D7 1.94457 0.00031 -0.00368 0.00350 0.00011 1.94468 D8 0.02427 0.00016 0.00218 -0.00077 0.00116 0.02543 D9 -1.95317 0.00138 0.00955 0.00825 0.01718 -1.93599 D10 -0.02687 -0.00014 -0.00244 0.00096 -0.00120 -0.02806 D11 -1.99871 0.00188 0.01653 0.00909 0.02608 -1.97263 D12 1.98674 -0.00280 -0.02099 -0.01658 -0.03766 1.94907 Item Value Threshold Converged? Maximum Force 0.007376 0.000450 NO RMS Force 0.002572 0.000300 NO Maximum Displacement 0.074716 0.001800 NO RMS Displacement 0.032872 0.001200 NO Predicted change in Energy=-8.641643D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.834998 -1.479468 -0.098656 2 13 0 -3.910778 -2.804048 0.242608 3 35 0 -3.076551 -0.444110 0.216988 4 17 0 -0.150615 -1.102142 -2.041582 5 17 0 0.380264 -1.095358 1.560236 6 17 0 -4.595250 -3.315342 2.147442 7 17 0 -1.731711 -3.545572 0.003961 8 35 0 -5.139859 -3.288522 -1.601377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.366214 0.000000 3 Br 2.489208 2.503178 0.000000 4 Cl 2.094210 4.717291 3.754364 0.000000 5 Cl 2.091967 4.802999 3.765369 3.640738 0.000000 6 Cl 4.749198 2.087659 3.778502 6.496226 5.479861 7 Cl 2.254642 2.314118 3.387188 3.557311 3.589704 8 Br 4.905373 2.268400 3.956561 5.465034 6.728858 6 7 8 6 Cl 0.000000 7 Cl 3.584323 0.000000 8 Br 3.788267 3.776064 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 -1.985868 0.236358 0.260232 2 13 0 1.294410 -0.515858 0.187120 3 35 0 -0.431313 -0.288208 -1.611757 4 17 0 -2.519604 2.260134 0.188309 5 17 0 -3.445603 -1.252685 0.428303 6 17 0 1.888354 -2.507875 0.380554 7 17 0 -0.334855 -0.061663 1.766470 8 35 0 2.830970 1.150752 0.103261 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5597879 0.2667761 0.2364782 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 791.3387838363 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 689 LenP2D= 4108. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.94D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.001521 0.003476 -0.000411 Ang= -0.44 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) = -2352.41062205 A.U. after 10 cycles NFock= 10 Conv=0.73D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 689 LenP2D= 4108. 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 0.001260957 0.006086098 -0.001177502 2 13 0.002620106 0.003391024 0.000138136 3 35 -0.001524384 -0.001605121 -0.000030142 4 17 0.000164193 0.000049403 -0.000366408 5 17 0.000058506 -0.000349027 0.000779726 6 17 -0.000465893 -0.000240299 0.001981624 7 17 -0.001942560 -0.007330095 0.000177356 8 35 -0.000170924 -0.000001984 -0.001502790 ------------------------------------------------------------------- Cartesian Forces: Max 0.007330095 RMS 0.002311409 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006175766 RMS 0.001461875 Search for a local minimum. Step number 7 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 7 DE= -1.05D-03 DEPred=-8.64D-04 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 1.34D-01 DXNew= 1.5853D+00 4.0280D-01 Trust test= 1.22D+00 RLast= 1.34D-01 DXMaxT set to 9.43D-01 ITU= 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04530 0.06195 0.10653 0.11559 0.13299 Eigenvalues --- 0.15534 0.15595 0.16147 0.16360 0.16572 Eigenvalues --- 0.17090 0.17348 0.18252 0.18999 0.20026 Eigenvalues --- 0.25011 0.27733 0.38737 RFO step: Lambda=-2.19446271D-04 EMin= 4.52982341D-02 Quartic linear search produced a step of 0.34074. Iteration 1 RMS(Cart)= 0.01561761 RMS(Int)= 0.00017087 Iteration 2 RMS(Cart)= 0.00014106 RMS(Int)= 0.00012358 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00012358 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.70392 0.00009 0.00027 0.00019 0.00048 4.70440 R2 3.95748 0.00040 -0.00105 0.00076 -0.00029 3.95719 R3 3.95324 0.00059 0.00100 0.00145 0.00245 3.95569 R4 4.26066 0.00618 0.00966 0.01610 0.02578 4.28643 R5 4.73032 -0.00229 -0.00958 -0.00201 -0.01160 4.71872 R6 3.94510 0.00202 0.00811 0.00148 0.00959 3.95470 R7 4.37305 0.00007 0.00238 -0.00039 0.00198 4.37503 R8 4.28665 0.00132 -0.00209 0.01089 0.00879 4.29545 A1 1.91451 0.00004 0.00585 0.00010 0.00579 1.92030 A2 1.92431 -0.00016 -0.00053 -0.00150 -0.00250 1.92181 A3 1.58803 0.00078 -0.00788 0.00622 -0.00170 1.58634 A4 2.10921 0.00050 0.01613 0.00067 0.01654 2.12575 A5 1.91485 -0.00003 -0.00462 0.00140 -0.00325 1.91160 A6 1.94251 -0.00107 -0.01454 -0.00547 -0.02016 1.92234 A7 1.92784 -0.00067 -0.00769 -0.00086 -0.00854 1.91930 A8 1.55802 0.00258 -0.00380 0.00998 0.00610 1.56412 A9 1.95369 -0.00116 -0.00968 -0.00445 -0.01422 1.93947 A10 1.90112 -0.00033 0.00205 -0.00013 0.00188 1.90300 A11 2.10803 0.00111 0.01587 0.00298 0.01874 2.12677 A12 1.93686 -0.00120 -0.00192 -0.00585 -0.00793 1.92892 A13 1.47994 -0.00059 0.00764 -0.00536 0.00235 1.48229 A14 1.65646 -0.00277 0.00402 -0.01075 -0.00669 1.64977 D1 1.91777 0.00032 -0.00736 0.00544 -0.00208 1.91570 D2 -2.00141 0.00091 0.01884 0.00512 0.02404 -1.97737 D3 -0.02610 0.00005 -0.00036 0.00149 0.00117 -0.02493 D4 0.02822 -0.00007 0.00035 -0.00166 -0.00136 0.02687 D5 -1.91534 -0.00042 -0.00199 -0.00442 -0.00639 -1.92173 D6 1.98703 -0.00011 -0.00687 -0.00160 -0.00820 1.97883 D7 1.94468 0.00057 0.00004 0.00232 0.00232 1.94700 D8 0.02543 -0.00001 0.00040 -0.00136 -0.00101 0.02442 D9 -1.93599 0.00036 0.00586 0.00139 0.00716 -1.92883 D10 -0.02806 0.00006 -0.00041 0.00164 0.00128 -0.02678 D11 -1.97263 -0.00012 0.00889 -0.00106 0.00791 -1.96472 D12 1.94907 -0.00032 -0.01283 0.00006 -0.01278 1.93630 Item Value Threshold Converged? Maximum Force 0.006176 0.000450 NO RMS Force 0.001462 0.000300 NO Maximum Displacement 0.035041 0.001800 NO RMS Displacement 0.015671 0.001200 NO Predicted change in Energy=-1.820053D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.837761 -1.470101 -0.106679 2 13 0 -3.906497 -2.808294 0.247989 3 35 0 -3.085901 -0.450182 0.214341 4 17 0 -0.154065 -1.101247 -2.051308 5 17 0 0.361720 -1.111027 1.570837 6 17 0 -4.583787 -3.302000 2.165558 7 17 0 -1.728422 -3.553402 0.001440 8 35 0 -5.124786 -3.278305 -1.612557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.366555 0.000000 3 Br 2.489463 2.497039 0.000000 4 Cl 2.094056 4.720331 3.762009 0.000000 5 Cl 2.093263 4.779992 3.763362 3.658696 0.000000 6 Cl 4.748855 2.092735 3.766135 6.499824 5.441700 7 Cl 2.268283 2.315164 3.393825 3.564469 3.577275 8 Br 4.890384 2.273053 3.936100 5.444277 6.703197 6 7 8 6 Cl 0.000000 7 Cl 3.591618 0.000000 8 Br 3.816726 3.770406 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 -1.985981 0.244864 0.246969 2 13 0 1.291088 -0.524392 0.194500 3 35 0 -0.416593 -0.284804 -1.611497 4 17 0 -2.512754 2.270644 0.185308 5 17 0 -3.425657 -1.264181 0.425472 6 17 0 1.866866 -2.528489 0.372305 7 17 0 -0.337504 -0.063701 1.774194 8 35 0 2.816234 1.158839 0.108273 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5545663 0.2690463 0.2374278 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 790.9295243934 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 690 LenP2D= 4109. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.92D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000931 0.001072 0.000039 Ang= -0.16 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) = -2352.41087604 A.U. after 10 cycles NFock= 10 Conv=0.57D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 690 LenP2D= 4109. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000441323 0.003668243 -0.000309911 2 13 0.002183365 0.002250162 0.000371173 3 35 -0.000728074 -0.000766874 -0.000159087 4 17 0.000197945 0.000279946 0.000094682 5 17 0.000120702 0.000098969 0.000009154 6 17 -0.000232839 -0.000182797 0.000116415 7 17 -0.002004195 -0.005202938 0.000054113 8 35 0.000021773 -0.000144711 -0.000176539 ------------------------------------------------------------------- Cartesian Forces: Max 0.005202938 RMS 0.001530978 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004415639 RMS 0.001001506 Search for a local minimum. Step number 8 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 7 8 DE= -2.54D-04 DEPred=-1.82D-04 R= 1.40D+00 TightC=F SS= 1.41D+00 RLast= 5.89D-02 DXNew= 1.5853D+00 1.7674D-01 Trust test= 1.40D+00 RLast= 5.89D-02 DXMaxT set to 9.43D-01 ITU= 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04339 0.05965 0.10601 0.11638 0.13242 Eigenvalues --- 0.15174 0.15531 0.15798 0.16237 0.16663 Eigenvalues --- 0.17070 0.17363 0.17532 0.18422 0.20166 Eigenvalues --- 0.25156 0.25352 0.33851 RFO step: Lambda=-1.08580446D-04 EMin= 4.33878005D-02 Quartic linear search produced a step of 0.65126. Iteration 1 RMS(Cart)= 0.01174707 RMS(Int)= 0.00005122 Iteration 2 RMS(Cart)= 0.00006535 RMS(Int)= 0.00002566 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002566 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.70440 -0.00020 0.00031 -0.00247 -0.00217 4.70223 R2 3.95719 0.00003 -0.00019 -0.00007 -0.00026 3.95693 R3 3.95569 0.00009 0.00160 0.00029 0.00189 3.95758 R4 4.28643 0.00442 0.01679 0.00991 0.02670 4.31313 R5 4.71872 -0.00134 -0.00756 -0.00376 -0.01132 4.70740 R6 3.95470 0.00022 0.00625 0.00009 0.00634 3.96104 R7 4.37503 -0.00054 0.00129 -0.00352 -0.00222 4.37281 R8 4.29545 0.00016 0.00573 -0.00301 0.00271 4.29816 A1 1.92030 -0.00025 0.00377 -0.00179 0.00196 1.92226 A2 1.92181 -0.00012 -0.00163 -0.00057 -0.00226 1.91955 A3 1.58634 0.00077 -0.00110 0.00471 0.00356 1.58990 A4 2.12575 -0.00038 0.01077 -0.00459 0.00612 2.13187 A5 1.91160 0.00031 -0.00212 0.00315 0.00101 1.91261 A6 1.92234 -0.00001 -0.01313 0.00176 -0.01139 1.91096 A7 1.91930 0.00000 -0.00556 0.00260 -0.00300 1.91630 A8 1.56412 0.00205 0.00398 0.00771 0.01172 1.57585 A9 1.93947 -0.00037 -0.00926 0.00033 -0.00893 1.93053 A10 1.90300 -0.00019 0.00123 0.00038 0.00163 1.90463 A11 2.12677 -0.00012 0.01221 -0.00417 0.00801 2.13478 A12 1.92892 -0.00079 -0.00517 -0.00349 -0.00866 1.92026 A13 1.48229 -0.00069 0.00153 -0.00427 -0.00278 1.47951 A14 1.64977 -0.00213 -0.00436 -0.00805 -0.01238 1.63740 D1 1.91570 0.00072 -0.00135 0.00681 0.00544 1.92114 D2 -1.97737 -0.00016 0.01565 -0.00186 0.01382 -1.96355 D3 -0.02493 0.00012 0.00076 0.00183 0.00261 -0.02232 D4 0.02687 -0.00014 -0.00088 -0.00200 -0.00289 0.02398 D5 -1.92173 -0.00022 -0.00416 -0.00240 -0.00654 -1.92828 D6 1.97883 0.00004 -0.00534 -0.00044 -0.00576 1.97306 D7 1.94700 0.00050 0.00151 0.00198 0.00346 1.95046 D8 0.02442 -0.00009 -0.00066 -0.00172 -0.00241 0.02201 D9 -1.92883 -0.00002 0.00467 -0.00118 0.00349 -1.92534 D10 -0.02678 0.00013 0.00083 0.00199 0.00283 -0.02395 D11 -1.96472 -0.00060 0.00515 -0.00366 0.00147 -1.96325 D12 1.93630 0.00044 -0.00832 0.00493 -0.00341 1.93288 Item Value Threshold Converged? Maximum Force 0.004416 0.000450 NO RMS Force 0.001002 0.000300 NO Maximum Displacement 0.027646 0.001800 NO RMS Displacement 0.011778 0.001200 NO Predicted change in Energy=-1.008862D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.843417 -1.467133 -0.112067 2 13 0 -3.899210 -2.807414 0.252201 3 35 0 -3.091869 -0.451192 0.210463 4 17 0 -0.156635 -1.095967 -2.055019 5 17 0 0.347091 -1.121040 1.575785 6 17 0 -4.576088 -3.291925 2.175915 7 17 0 -1.728603 -3.568010 -0.001782 8 35 0 -5.110767 -3.271878 -1.615876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.356623 0.000000 3 Br 2.488312 2.491049 0.000000 4 Cl 2.093918 4.717964 3.763475 0.000000 5 Cl 2.094262 4.756765 3.760219 3.665665 0.000000 6 Cl 4.743160 2.096090 3.759743 6.500354 5.413926 7 Cl 2.282412 2.313990 3.408533 3.577409 3.575596 8 Br 4.871224 2.274490 3.920169 5.428707 6.678399 6 7 8 6 Cl 0.000000 7 Cl 3.595380 0.000000 8 Br 3.829355 3.759258 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 -1.980721 0.247619 0.241865 2 13 0 1.284634 -0.528456 0.196243 3 35 0 -0.408829 -0.279660 -1.613622 4 17 0 -2.512181 2.272116 0.183068 5 17 0 -3.407725 -1.274217 0.425182 6 17 0 1.856189 -2.538272 0.362242 7 17 0 -0.330579 -0.065609 1.787283 8 35 0 2.801748 1.164019 0.111405 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5511735 0.2707737 0.2385639 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 790.7732003682 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 690 LenP2D= 4107. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.85D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001064 0.000251 -0.000517 Ang= -0.14 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) = -2352.41101117 A.U. after 10 cycles NFock= 10 Conv=0.54D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 690 LenP2D= 4107. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000251477 0.001806562 0.000248113 2 13 0.001542846 0.001008853 0.000782388 3 35 -0.000083004 -0.000490010 -0.000176520 4 17 0.000115766 0.000227813 0.000317151 5 17 0.000054331 0.000231703 -0.000419796 6 17 -0.000010181 -0.000036850 -0.000939361 7 17 -0.001702729 -0.002499381 -0.000000375 8 35 -0.000168508 -0.000248690 0.000188400 ------------------------------------------------------------------- Cartesian Forces: Max 0.002499381 RMS 0.000871576 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002399087 RMS 0.000600020 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 Update second derivatives using D2CorX and points 5 6 7 8 9 DE= -1.35D-04 DEPred=-1.01D-04 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 4.45D-02 DXNew= 1.5853D+00 1.3363D-01 Trust test= 1.34D+00 RLast= 4.45D-02 DXMaxT set to 9.43D-01 ITU= 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04131 0.06166 0.09737 0.11258 0.11899 Eigenvalues --- 0.14094 0.15583 0.15667 0.16290 0.16722 Eigenvalues --- 0.17019 0.17264 0.17382 0.18419 0.20157 Eigenvalues --- 0.23313 0.25722 0.32207 RFO step: Lambda=-4.85850780D-05 EMin= 4.13143063D-02 Quartic linear search produced a step of 0.52359. Iteration 1 RMS(Cart)= 0.00605484 RMS(Int)= 0.00002955 Iteration 2 RMS(Cart)= 0.00002495 RMS(Int)= 0.00001720 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001720 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.70223 -0.00034 -0.00114 -0.00263 -0.00378 4.69845 R2 3.95693 -0.00022 -0.00014 -0.00045 -0.00058 3.95635 R3 3.95758 -0.00027 0.00099 -0.00105 -0.00007 3.95751 R4 4.31313 0.00240 0.01398 0.00306 0.01704 4.33017 R5 4.70740 -0.00062 -0.00593 -0.00270 -0.00862 4.69878 R6 3.96104 -0.00085 0.00332 -0.00300 0.00032 3.96135 R7 4.37281 -0.00079 -0.00116 -0.00399 -0.00514 4.36767 R8 4.29816 -0.00001 0.00142 0.00168 0.00310 4.30126 A1 1.92226 -0.00020 0.00103 -0.00179 -0.00077 1.92149 A2 1.91955 0.00004 -0.00118 0.00066 -0.00052 1.91903 A3 1.58990 0.00017 0.00187 0.00179 0.00361 1.59351 A4 2.13187 -0.00062 0.00320 -0.00586 -0.00266 2.12920 A5 1.91261 0.00034 0.00053 0.00252 0.00304 1.91566 A6 1.91096 0.00050 -0.00596 0.00504 -0.00092 1.91004 A7 1.91630 0.00029 -0.00157 0.00330 0.00169 1.91799 A8 1.57585 0.00091 0.00614 0.00328 0.00945 1.58529 A9 1.93053 0.00017 -0.00468 0.00332 -0.00133 1.92920 A10 1.90463 0.00000 0.00085 0.00043 0.00127 1.90591 A11 2.13478 -0.00070 0.00420 -0.00706 -0.00287 2.13191 A12 1.92026 -0.00022 -0.00453 -0.00024 -0.00479 1.91548 A13 1.47951 -0.00022 -0.00146 -0.00185 -0.00334 1.47617 A14 1.63740 -0.00086 -0.00648 -0.00314 -0.00959 1.62780 D1 1.92114 0.00052 0.00285 0.00457 0.00741 1.92855 D2 -1.96355 -0.00050 0.00724 -0.00480 0.00244 -1.96111 D3 -0.02232 0.00011 0.00137 0.00143 0.00281 -0.01951 D4 0.02398 -0.00012 -0.00151 -0.00154 -0.00305 0.02093 D5 -1.92828 -0.00003 -0.00343 -0.00073 -0.00416 -1.93243 D6 1.97306 0.00007 -0.00302 0.00067 -0.00235 1.97071 D7 1.95046 0.00030 0.00181 0.00081 0.00262 1.95308 D8 0.02201 -0.00010 -0.00126 -0.00138 -0.00267 0.01934 D9 -1.92534 -0.00026 0.00183 -0.00296 -0.00114 -1.92648 D10 -0.02395 0.00012 0.00148 0.00154 0.00303 -0.02093 D11 -1.96325 -0.00053 0.00077 -0.00327 -0.00253 -1.96578 D12 1.93288 0.00063 -0.00179 0.00637 0.00456 1.93745 Item Value Threshold Converged? Maximum Force 0.002399 0.000450 NO RMS Force 0.000600 0.000300 NO Maximum Displacement 0.021995 0.001800 NO RMS Displacement 0.006058 0.001200 NO Predicted change in Energy=-4.202518D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.847276 -1.468455 -0.113340 2 13 0 -3.893176 -2.803938 0.254195 3 35 0 -3.092756 -0.450268 0.207384 4 17 0 -0.156186 -1.089749 -2.052972 5 17 0 0.341908 -1.122903 1.575512 6 17 0 -4.573853 -3.287750 2.176927 7 17 0 -1.731377 -3.579649 -0.004398 8 35 0 -5.106782 -3.271848 -1.613687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.346058 0.000000 3 Br 2.486312 2.486489 0.000000 4 Cl 2.093609 4.714506 3.760531 0.000000 5 Cl 2.094227 4.744228 3.757809 3.662662 0.000000 6 Cl 4.737355 2.096257 3.758198 6.499157 5.404902 7 Cl 2.291429 2.311272 3.419244 3.588522 3.581931 8 Br 4.862783 2.276129 3.915854 5.427977 6.669121 6 7 8 6 Cl 0.000000 7 Cl 3.594865 0.000000 8 Br 3.827927 3.752055 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 -1.976276 0.246286 0.243309 2 13 0 1.278381 -0.528867 0.193858 3 35 0 -0.408864 -0.275330 -1.614884 4 17 0 -2.516899 2.267965 0.182177 5 17 0 -3.400550 -1.278130 0.426032 6 17 0 1.855031 -2.537806 0.354896 7 17 0 -0.321150 -0.066351 1.796841 8 35 0 2.797244 1.164388 0.111962 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5506726 0.2711779 0.2390892 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 790.8030598536 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 691 LenP2D= 4111. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.78D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000715 -0.000345 -0.000426 Ang= -0.10 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) = -2352.41106609 A.U. after 9 cycles NFock= 9 Conv=0.75D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 691 LenP2D= 4111. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000404385 0.000925765 0.000329186 2 13 0.000672751 0.000051939 0.000409274 3 35 0.000132848 -0.000414156 -0.000124001 4 17 0.000022682 0.000047240 0.000247729 5 17 -0.000012576 0.000124435 -0.000375140 6 17 0.000047056 0.000057163 -0.000866796 7 17 -0.001167371 -0.000671632 -0.000009482 8 35 -0.000099774 -0.000120754 0.000389231 ------------------------------------------------------------------- Cartesian Forces: Max 0.001167371 RMS 0.000452933 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001036402 RMS 0.000341936 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= -5.49D-05 DEPred=-4.20D-05 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 2.88D-02 DXNew= 1.5853D+00 8.6375D-02 Trust test= 1.31D+00 RLast= 2.88D-02 DXMaxT set to 9.43D-01 ITU= 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.03882 0.06059 0.07792 0.11286 0.12845 Eigenvalues --- 0.13797 0.15644 0.15683 0.16334 0.16747 Eigenvalues --- 0.16972 0.17160 0.17475 0.18378 0.20141 Eigenvalues --- 0.22374 0.25841 0.31751 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-9.56707060D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.43351 -0.43351 Iteration 1 RMS(Cart)= 0.00349529 RMS(Int)= 0.00001016 Iteration 2 RMS(Cart)= 0.00000721 RMS(Int)= 0.00000706 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000706 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.69845 -0.00023 -0.00164 -0.00109 -0.00273 4.69572 R2 3.95635 -0.00021 -0.00025 -0.00051 -0.00076 3.95558 R3 3.95751 -0.00029 -0.00003 -0.00105 -0.00108 3.95644 R4 4.33017 0.00104 0.00739 0.00002 0.00741 4.33758 R5 4.69878 -0.00021 -0.00374 -0.00146 -0.00520 4.69359 R6 3.96135 -0.00082 0.00014 -0.00258 -0.00245 3.95890 R7 4.36767 -0.00065 -0.00223 -0.00249 -0.00471 4.36296 R8 4.30126 -0.00024 0.00134 -0.00138 -0.00003 4.30123 A1 1.92149 0.00000 -0.00033 -0.00034 -0.00067 1.92082 A2 1.91903 0.00017 -0.00023 0.00108 0.00085 1.91988 A3 1.59351 -0.00036 0.00157 -0.00136 0.00019 1.59371 A4 2.12920 -0.00037 -0.00115 -0.00236 -0.00352 2.12568 A5 1.91566 0.00015 0.00132 0.00041 0.00173 1.91739 A6 1.91004 0.00042 -0.00040 0.00295 0.00255 1.91259 A7 1.91799 0.00024 0.00073 0.00139 0.00210 1.92010 A8 1.58529 0.00001 0.00410 -0.00072 0.00339 1.58868 A9 1.92920 0.00026 -0.00058 0.00231 0.00173 1.93093 A10 1.90591 0.00014 0.00055 0.00065 0.00119 1.90710 A11 2.13191 -0.00062 -0.00124 -0.00407 -0.00532 2.12659 A12 1.91548 0.00016 -0.00208 0.00147 -0.00062 1.91486 A13 1.47617 0.00025 -0.00145 0.00096 -0.00049 1.47567 A14 1.62780 0.00010 -0.00416 0.00115 -0.00301 1.62480 D1 1.92855 0.00010 0.00321 0.00065 0.00386 1.93242 D2 -1.96111 -0.00026 0.00106 -0.00199 -0.00093 -1.96204 D3 -0.01951 0.00008 0.00122 0.00082 0.00204 -0.01748 D4 0.02093 -0.00008 -0.00132 -0.00087 -0.00219 0.01874 D5 -1.93243 0.00004 -0.00180 -0.00003 -0.00183 -1.93426 D6 1.97071 0.00003 -0.00102 0.00025 -0.00077 1.96994 D7 1.95308 0.00012 0.00114 -0.00017 0.00098 1.95405 D8 0.01934 -0.00007 -0.00116 -0.00080 -0.00197 0.01737 D9 -1.92648 -0.00029 -0.00049 -0.00247 -0.00298 -1.92945 D10 -0.02093 0.00008 0.00131 0.00086 0.00218 -0.01875 D11 -1.96578 -0.00019 -0.00110 -0.00045 -0.00155 -1.96733 D12 1.93745 0.00039 0.00198 0.00330 0.00527 1.94272 Item Value Threshold Converged? Maximum Force 0.001036 0.000450 NO RMS Force 0.000342 0.000300 NO Maximum Displacement 0.008114 0.001800 NO RMS Displacement 0.003497 0.001200 NO Predicted change in Energy=-1.304002D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.847713 -1.469287 -0.112807 2 13 0 -3.890775 -2.802008 0.254323 3 35 0 -3.091809 -0.450791 0.205417 4 17 0 -0.153612 -1.085926 -2.050012 5 17 0 0.342323 -1.121492 1.574277 6 17 0 -4.574659 -3.287079 2.174186 7 17 0 -1.734121 -3.583897 -0.006372 8 35 0 -5.109132 -3.274079 -1.609393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.342328 0.000000 3 Br 2.484867 2.483740 0.000000 4 Cl 2.093205 4.713946 3.758106 0.000000 5 Cl 2.093658 4.741892 3.757244 3.658236 0.000000 6 Cl 4.735486 2.094962 3.757583 6.498814 5.406142 7 Cl 2.295348 2.308781 3.421188 3.593652 3.587968 8 Br 4.863819 2.276112 3.915876 5.435010 6.669914 6 7 8 6 Cl 0.000000 7 Cl 3.593270 0.000000 8 Br 3.821165 3.749181 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 -1.975979 0.243946 0.244969 2 13 0 1.275731 -0.527232 0.191866 3 35 0 -0.410253 -0.272626 -1.614123 4 17 0 -2.523497 2.263299 0.182164 5 17 0 -3.400174 -1.279951 0.426111 6 17 0 1.858151 -2.533274 0.351391 7 17 0 -0.315830 -0.065812 1.799503 8 35 0 2.798430 1.162633 0.111702 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5517808 0.2709148 0.2391051 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 790.8792475218 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 691 LenP2D= 4113. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.76D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000340 -0.000277 -0.000323 Ang= -0.06 deg. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.41108330 A.U. after 8 cycles NFock= 8 Conv=0.33D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 691 LenP2D= 4113. 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 0.000413224 0.000587163 0.000230023 2 13 0.000273862 -0.000314273 0.000049742 3 35 0.000129300 -0.000207400 -0.000073345 4 17 -0.000005520 -0.000054405 0.000084535 5 17 -0.000011835 0.000022092 -0.000167605 6 17 -0.000011287 0.000044143 -0.000341151 7 17 -0.000682057 -0.000035048 -0.000011553 8 35 -0.000105687 -0.000042272 0.000229354 ------------------------------------------------------------------- Cartesian Forces: Max 0.000682057 RMS 0.000249935 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000454091 RMS 0.000211310 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= -1.72D-05 DEPred=-1.30D-05 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 1.67D-02 DXNew= 1.5853D+00 5.0007D-02 Trust test= 1.32D+00 RLast= 1.67D-02 DXMaxT set to 9.43D-01 ITU= 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.03560 0.05716 0.07480 0.11409 0.13445 Eigenvalues --- 0.13718 0.15653 0.15711 0.16368 0.16751 Eigenvalues --- 0.16948 0.17107 0.17731 0.18345 0.19695 Eigenvalues --- 0.20227 0.25759 0.29773 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 RFO step: Lambda=-3.60204535D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.95118 -1.27144 0.32027 Iteration 1 RMS(Cart)= 0.00351201 RMS(Int)= 0.00000684 Iteration 2 RMS(Cart)= 0.00000487 RMS(Int)= 0.00000458 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000458 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.69572 -0.00008 -0.00139 -0.00002 -0.00140 4.69432 R2 3.95558 -0.00009 -0.00054 -0.00013 -0.00067 3.95492 R3 3.95644 -0.00014 -0.00100 -0.00013 -0.00114 3.95530 R4 4.33758 0.00045 0.00159 0.00273 0.00432 4.34190 R5 4.69359 0.00005 -0.00218 -0.00049 -0.00267 4.69091 R6 3.95890 -0.00032 -0.00243 0.00041 -0.00202 3.95689 R7 4.36296 -0.00039 -0.00283 -0.00117 -0.00400 4.35896 R8 4.30123 -0.00012 -0.00102 0.00073 -0.00029 4.30094 A1 1.92082 0.00010 -0.00040 0.00066 0.00027 1.92109 A2 1.91988 0.00018 0.00098 0.00067 0.00164 1.92153 A3 1.59371 -0.00044 -0.00097 -0.00140 -0.00236 1.59135 A4 2.12568 -0.00011 -0.00249 0.00077 -0.00172 2.12397 A5 1.91739 -0.00001 0.00067 -0.00079 -0.00012 1.91727 A6 1.91259 0.00020 0.00272 -0.00053 0.00219 1.91478 A7 1.92010 0.00010 0.00146 -0.00048 0.00099 1.92109 A8 1.58868 -0.00029 0.00019 -0.00043 -0.00025 1.58843 A9 1.93093 0.00017 0.00208 -0.00013 0.00194 1.93287 A10 1.90710 0.00015 0.00072 0.00067 0.00141 1.90850 A11 2.12659 -0.00036 -0.00414 -0.00030 -0.00444 2.12215 A12 1.91486 0.00026 0.00095 0.00068 0.00163 1.91648 A13 1.47567 0.00035 0.00060 0.00109 0.00170 1.47737 A14 1.62480 0.00038 0.00021 0.00077 0.00098 1.62578 D1 1.93242 -0.00013 0.00130 -0.00043 0.00087 1.93328 D2 -1.96204 -0.00002 -0.00167 0.00188 0.00021 -1.96183 D3 -0.01748 0.00005 0.00104 0.00086 0.00190 -0.01558 D4 0.01874 -0.00005 -0.00110 -0.00092 -0.00203 0.01672 D5 -1.93426 0.00002 -0.00041 -0.00094 -0.00135 -1.93562 D6 1.96994 0.00000 0.00002 -0.00084 -0.00082 1.96911 D7 1.95405 0.00002 0.00009 -0.00037 -0.00028 1.95377 D8 0.01737 -0.00004 -0.00102 -0.00084 -0.00186 0.01552 D9 -1.92945 -0.00023 -0.00247 -0.00137 -0.00384 -1.93329 D10 -0.01875 0.00005 0.00110 0.00092 0.00202 -0.01673 D11 -1.96733 0.00003 -0.00067 0.00149 0.00083 -1.96650 D12 1.94272 0.00016 0.00355 0.00072 0.00428 1.94700 Item Value Threshold Converged? Maximum Force 0.000454 0.000450 NO RMS Force 0.000211 0.000300 YES Maximum Displacement 0.010689 0.001800 NO RMS Displacement 0.003511 0.001200 NO Predicted change in Energy=-4.487190D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.845957 -1.468134 -0.111938 2 13 0 -3.890490 -2.802098 0.253632 3 35 0 -3.090949 -0.452594 0.203601 4 17 0 -0.149516 -1.083895 -2.047747 5 17 0 0.344243 -1.120047 1.574224 6 17 0 -4.575828 -3.287217 2.171799 7 17 0 -1.736213 -3.583763 -0.008623 8 35 0 -5.114788 -3.276811 -1.605327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.343992 0.000000 3 Br 2.484125 2.482325 0.000000 4 Cl 2.092851 4.716297 3.757544 0.000000 5 Cl 2.093056 4.744073 3.758277 3.655651 0.000000 6 Cl 4.736714 2.093894 3.756828 6.500111 5.409328 7 Cl 2.297632 2.306662 3.418270 3.595132 3.592158 8 Br 4.870775 2.275959 3.917186 5.445966 6.675493 6 7 8 6 Cl 0.000000 7 Cl 3.592436 0.000000 8 Br 3.815399 3.749461 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 -1.979004 0.242111 0.244748 2 13 0 1.275305 -0.525302 0.191489 3 35 0 -0.410771 -0.270243 -1.612405 4 17 0 -2.530679 2.259994 0.182875 5 17 0 -3.402195 -1.281961 0.425353 6 17 0 1.860779 -2.529444 0.349694 7 17 0 -0.314154 -0.064319 1.798288 8 35 0 2.802608 1.160212 0.111644 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5531702 0.2703973 0.2388144 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 790.8478404909 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 691 LenP2D= 4113. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.77D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000235 -0.000074 -0.000180 Ang= -0.03 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) = -2352.41109125 A.U. after 7 cycles NFock= 7 Conv=0.90D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 691 LenP2D= 4113. 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 0.000216030 0.000337882 0.000120061 2 13 0.000102174 -0.000388608 -0.000188447 3 35 0.000097284 0.000091537 -0.000046627 4 17 0.000002931 -0.000066528 -0.000035197 5 17 0.000010719 -0.000016944 0.000002912 6 17 -0.000061061 -0.000001411 0.000080641 7 17 -0.000293678 0.000043183 -0.000018885 8 35 -0.000074399 0.000000889 0.000085543 ------------------------------------------------------------------- Cartesian Forces: Max 0.000388608 RMS 0.000145756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000255155 RMS 0.000118624 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= -7.95D-06 DEPred=-4.49D-06 R= 1.77D+00 TightC=F SS= 1.41D+00 RLast= 1.23D-02 DXNew= 1.5853D+00 3.6876D-02 Trust test= 1.77D+00 RLast= 1.23D-02 DXMaxT set to 9.43D-01 ITU= 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.02888 0.05538 0.08201 0.11346 0.11585 Eigenvalues --- 0.13049 0.14903 0.15697 0.15896 0.16426 Eigenvalues --- 0.17008 0.17082 0.17316 0.18317 0.18929 Eigenvalues --- 0.20649 0.25996 0.27721 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 RFO step: Lambda=-1.33678842D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.29867 -2.12105 1.01991 -0.19752 Iteration 1 RMS(Cart)= 0.00335527 RMS(Int)= 0.00000512 Iteration 2 RMS(Cart)= 0.00000473 RMS(Int)= 0.00000270 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000270 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.69432 0.00000 -0.00032 0.00010 -0.00022 4.69409 R2 3.95492 0.00002 -0.00036 0.00018 -0.00018 3.95473 R3 3.95530 0.00001 -0.00060 0.00010 -0.00050 3.95480 R4 4.34190 0.00020 0.00288 0.00088 0.00376 4.34565 R5 4.69091 0.00024 -0.00090 0.00202 0.00112 4.69203 R6 3.95689 0.00009 -0.00054 0.00063 0.00008 3.95697 R7 4.35896 -0.00017 -0.00234 -0.00050 -0.00285 4.35611 R8 4.30094 -0.00003 0.00026 -0.00074 -0.00048 4.30046 A1 1.92109 0.00009 0.00075 0.00006 0.00080 1.92189 A2 1.92153 0.00010 0.00133 0.00026 0.00159 1.92312 A3 1.59135 -0.00023 -0.00251 0.00016 -0.00236 1.58899 A4 2.12397 0.00003 0.00013 -0.00015 -0.00002 2.12395 A5 1.91727 -0.00009 -0.00098 -0.00048 -0.00145 1.91582 A6 1.91478 0.00003 0.00057 0.00023 0.00080 1.91558 A7 1.92109 0.00000 -0.00011 -0.00019 -0.00030 1.92079 A8 1.58843 -0.00021 -0.00124 0.00001 -0.00123 1.58720 A9 1.93287 0.00005 0.00083 0.00017 0.00100 1.93388 A10 1.90850 0.00008 0.00110 0.00008 0.00117 1.90968 A11 2.12215 -0.00013 -0.00195 -0.00046 -0.00242 2.11974 A12 1.91648 0.00019 0.00167 0.00055 0.00222 1.91870 A13 1.47737 0.00018 0.00195 -0.00025 0.00170 1.47907 A14 1.62578 0.00026 0.00185 0.00010 0.00195 1.62773 D1 1.93328 -0.00014 -0.00059 0.00025 -0.00034 1.93294 D2 -1.96183 0.00007 0.00152 0.00033 0.00185 -1.95998 D3 -0.01558 0.00003 0.00134 0.00069 0.00203 -0.01355 D4 0.01672 -0.00003 -0.00143 -0.00073 -0.00216 0.01456 D5 -1.93562 -0.00002 -0.00107 -0.00077 -0.00185 -1.93747 D6 1.96911 0.00000 -0.00090 -0.00035 -0.00125 1.96787 D7 1.95377 -0.00002 -0.00065 -0.00062 -0.00128 1.95249 D8 0.01552 -0.00003 -0.00132 -0.00068 -0.00200 0.01352 D9 -1.93329 -0.00015 -0.00276 -0.00130 -0.00406 -1.93735 D10 -0.01673 0.00003 0.00143 0.00074 0.00217 -0.01456 D11 -1.96650 0.00009 0.00186 0.00092 0.00278 -1.96372 D12 1.94700 0.00003 0.00213 0.00101 0.00313 1.95013 Item Value Threshold Converged? Maximum Force 0.000255 0.000450 YES RMS Force 0.000119 0.000300 YES Maximum Displacement 0.011374 0.001800 NO RMS Displacement 0.003353 0.001200 NO Predicted change in Energy=-1.682970D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.843986 -1.465844 -0.111273 2 13 0 -3.890875 -2.803522 0.252534 3 35 0 -3.090744 -0.453616 0.201404 4 17 0 -0.145090 -1.083079 -2.046386 5 17 0 0.345156 -1.119759 1.575719 6 17 0 -4.575715 -3.287216 2.171287 7 17 0 -1.737436 -3.582454 -0.011488 8 35 0 -5.120807 -3.279069 -1.602177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.347428 0.000000 3 Br 2.484008 2.482918 0.000000 4 Cl 2.092755 4.719732 3.758412 0.000000 5 Cl 2.092791 4.746561 3.760039 3.655315 0.000000 6 Cl 4.738490 2.093938 3.756976 6.502109 5.409949 7 Cl 2.299620 2.305156 3.415610 3.594893 3.594619 8 Br 4.878707 2.275705 3.918832 5.456872 6.681197 6 7 8 6 Cl 0.000000 7 Cl 3.592701 0.000000 8 Br 3.812640 3.750938 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 -1.982697 0.240982 0.243338 2 13 0 1.275837 -0.523636 0.192433 3 35 0 -0.410738 -0.267291 -1.611628 4 17 0 -2.536966 2.258153 0.184744 5 17 0 -3.403538 -1.284858 0.424447 6 17 0 1.861088 -2.528045 0.348643 7 17 0 -0.314148 -0.062345 1.796460 8 35 0 2.807303 1.157723 0.111970 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5540098 0.2698893 0.2384709 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 790.6975822568 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 691 LenP2D= 4113. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.79D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000311 0.000024 -0.000051 Ang= -0.04 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) = -2352.41109516 A.U. after 7 cycles NFock= 7 Conv=0.76D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 691 LenP2D= 4113. 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 -0.000026367 0.000121182 0.000050503 2 13 0.000049279 -0.000295699 -0.000095146 3 35 0.000103944 0.000194168 -0.000042231 4 17 0.000008940 -0.000036897 -0.000045761 5 17 0.000002123 -0.000018105 0.000047464 6 17 -0.000020019 0.000002114 0.000118886 7 17 -0.000068617 0.000025195 -0.000019132 8 35 -0.000049283 0.000008042 -0.000014582 ------------------------------------------------------------------- Cartesian Forces: Max 0.000295699 RMS 0.000090419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000235696 RMS 0.000061866 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= -3.91D-06 DEPred=-1.68D-06 R= 2.32D+00 TightC=F SS= 1.41D+00 RLast= 1.09D-02 DXNew= 1.5853D+00 3.2680D-02 Trust test= 2.32D+00 RLast= 1.09D-02 DXMaxT set to 9.43D-01 ITU= 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.01998 0.05481 0.07956 0.09288 0.11463 Eigenvalues --- 0.13366 0.14540 0.15671 0.15867 0.16681 Eigenvalues --- 0.17000 0.17133 0.17389 0.18263 0.18977 Eigenvalues --- 0.21428 0.25448 0.27406 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-4.35743051D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.18001 -1.91100 0.93189 -0.20737 0.00647 Iteration 1 RMS(Cart)= 0.00277207 RMS(Int)= 0.00000320 Iteration 2 RMS(Cart)= 0.00000343 RMS(Int)= 0.00000131 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000131 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.69409 -0.00004 0.00024 -0.00062 -0.00038 4.69372 R2 3.95473 0.00004 0.00013 -0.00007 0.00005 3.95479 R3 3.95480 0.00004 0.00002 -0.00012 -0.00010 3.95470 R4 4.34565 0.00004 0.00265 0.00025 0.00290 4.34855 R5 4.69203 0.00024 0.00229 0.00100 0.00329 4.69532 R6 3.95697 0.00011 0.00108 -0.00049 0.00059 3.95756 R7 4.35611 -0.00007 -0.00134 -0.00041 -0.00175 4.35436 R8 4.30046 0.00004 -0.00038 0.00053 0.00015 4.30061 A1 1.92189 0.00004 0.00062 0.00010 0.00072 1.92261 A2 1.92312 0.00001 0.00085 0.00000 0.00086 1.92398 A3 1.58899 0.00000 -0.00104 0.00023 -0.00081 1.58818 A4 2.12395 0.00005 0.00054 0.00011 0.00065 2.12459 A5 1.91582 -0.00007 -0.00130 -0.00024 -0.00153 1.91429 A6 1.91558 -0.00005 -0.00014 -0.00017 -0.00031 1.91527 A7 1.92079 -0.00004 -0.00067 -0.00029 -0.00096 1.91983 A8 1.58720 -0.00004 -0.00065 -0.00001 -0.00066 1.58654 A9 1.93388 -0.00002 0.00012 -0.00014 -0.00002 1.93386 A10 1.90968 0.00001 0.00059 -0.00001 0.00058 1.91025 A11 2.11974 0.00001 -0.00066 0.00011 -0.00055 2.11919 A12 1.91870 0.00008 0.00134 0.00030 0.00164 1.92034 A13 1.47907 0.00000 0.00069 -0.00015 0.00053 1.47960 A14 1.62773 0.00005 0.00105 -0.00005 0.00099 1.62872 D1 1.93294 -0.00005 -0.00031 0.00042 0.00011 1.93305 D2 -1.95998 0.00007 0.00183 0.00066 0.00249 -1.95749 D3 -0.01355 0.00002 0.00140 0.00057 0.00197 -0.01158 D4 0.01456 -0.00002 -0.00149 -0.00061 -0.00210 0.01246 D5 -1.93747 -0.00005 -0.00154 -0.00076 -0.00230 -1.93977 D6 1.96787 -0.00001 -0.00101 -0.00054 -0.00155 1.96632 D7 1.95249 -0.00003 -0.00112 -0.00062 -0.00174 1.95075 D8 0.01352 -0.00002 -0.00138 -0.00057 -0.00195 0.01156 D9 -1.93735 -0.00008 -0.00258 -0.00087 -0.00345 -1.94081 D10 -0.01456 0.00002 0.00150 0.00061 0.00211 -0.01245 D11 -1.96372 0.00008 0.00238 0.00093 0.00330 -1.96041 D12 1.95013 -0.00001 0.00159 0.00051 0.00211 1.95224 Item Value Threshold Converged? Maximum Force 0.000236 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.008557 0.001800 NO RMS Displacement 0.002771 0.001200 NO Predicted change in Energy=-6.659464D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.843189 -1.463939 -0.110950 2 13 0 -3.890907 -2.805091 0.251634 3 35 0 -3.090840 -0.453356 0.199039 4 17 0 -0.141660 -1.082747 -2.045449 5 17 0 0.344008 -1.120588 1.577904 6 17 0 -4.573664 -3.286552 2.172032 7 17 0 -1.737911 -3.581830 -0.014359 8 35 0 -5.125335 -3.280457 -1.600231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.349439 0.000000 3 Br 2.483808 2.484659 0.000000 4 Cl 2.092783 4.722279 3.759192 0.000000 5 Cl 2.092738 4.746688 3.760937 3.655953 0.000000 6 Cl 4.738181 2.094251 3.757455 6.502812 5.406282 7 Cl 2.301155 2.304229 3.415157 3.594268 3.595469 8 Br 4.884103 2.275783 3.920337 5.464903 6.684256 6 7 8 6 Cl 0.000000 7 Cl 3.592908 0.000000 8 Br 3.812394 3.752394 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 -1.984811 0.240592 0.242025 2 13 0 1.276103 -0.522848 0.193698 3 35 0 -0.410847 -0.263824 -1.612025 4 17 0 -2.540997 2.257373 0.187295 5 17 0 -3.402919 -1.287656 0.423637 6 17 0 1.858458 -2.528621 0.347420 7 17 0 -0.314319 -0.060736 1.795722 8 35 0 2.811116 1.155345 0.112492 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5542456 0.2695782 0.2382702 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 790.5920515222 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 691 LenP2D= 4113. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.80D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000421 0.000016 0.000092 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.41109690 A.U. after 7 cycles NFock= 7 Conv=0.59D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 691 LenP2D= 4113. 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 -0.000165885 -0.000024919 0.000018348 2 13 0.000025679 -0.000148744 0.000000206 3 35 0.000104702 0.000096154 -0.000048143 4 17 0.000013410 -0.000006616 -0.000017365 5 17 -0.000005116 -0.000005409 0.000035001 6 17 0.000020001 0.000013330 0.000031832 7 17 0.000005306 0.000062170 -0.000019158 8 35 0.000001904 0.000014034 -0.000000721 ------------------------------------------------------------------- Cartesian Forces: Max 0.000165885 RMS 0.000058325 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000106025 RMS 0.000041512 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= -1.74D-06 DEPred=-6.66D-07 R= 2.61D+00 TightC=F SS= 1.41D+00 RLast= 9.71D-03 DXNew= 1.5853D+00 2.9139D-02 Trust test= 2.61D+00 RLast= 9.71D-03 DXMaxT set to 9.43D-01 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.01255 0.05391 0.06391 0.10379 0.11520 Eigenvalues --- 0.13566 0.14756 0.15722 0.15857 0.16912 Eigenvalues --- 0.17014 0.17203 0.17713 0.18077 0.19087 Eigenvalues --- 0.20857 0.22671 0.28522 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.79200982D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.06188 -1.66366 0.80267 -0.22620 0.02532 Iteration 1 RMS(Cart)= 0.00235392 RMS(Int)= 0.00000206 Iteration 2 RMS(Cart)= 0.00000240 RMS(Int)= 0.00000055 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.69372 -0.00010 -0.00048 -0.00073 -0.00121 4.69251 R2 3.95479 0.00002 0.00005 0.00007 0.00012 3.95490 R3 3.95470 0.00003 -0.00001 0.00011 0.00011 3.95481 R4 4.34855 -0.00007 0.00150 -0.00014 0.00137 4.34992 R5 4.69532 0.00011 0.00241 0.00029 0.00270 4.69803 R6 3.95756 0.00002 0.00024 -0.00001 0.00022 3.95779 R7 4.35436 -0.00005 -0.00083 -0.00041 -0.00124 4.35312 R8 4.30061 0.00000 0.00039 -0.00059 -0.00020 4.30041 A1 1.92261 0.00000 0.00035 0.00009 0.00043 1.92304 A2 1.92398 -0.00002 0.00026 -0.00001 0.00025 1.92423 A3 1.58818 0.00008 0.00008 0.00014 0.00022 1.58840 A4 2.12459 0.00002 0.00044 -0.00003 0.00041 2.12501 A5 1.91429 -0.00002 -0.00082 -0.00004 -0.00086 1.91342 A6 1.91527 -0.00004 -0.00044 -0.00011 -0.00055 1.91472 A7 1.91983 -0.00003 -0.00069 -0.00009 -0.00078 1.91904 A8 1.58654 0.00002 -0.00009 -0.00003 -0.00013 1.58642 A9 1.93386 -0.00004 -0.00027 -0.00015 -0.00043 1.93343 A10 1.91025 -0.00002 0.00016 0.00005 0.00021 1.91046 A11 2.11919 0.00004 0.00011 0.00007 0.00018 2.11937 A12 1.92034 0.00002 0.00075 0.00014 0.00088 1.92123 A13 1.47960 -0.00006 -0.00011 -0.00006 -0.00017 1.47943 A14 1.62872 -0.00004 0.00015 -0.00004 0.00011 1.62884 D1 1.93305 0.00002 0.00040 0.00061 0.00101 1.93405 D2 -1.95749 0.00004 0.00160 0.00064 0.00224 -1.95525 D3 -0.01158 0.00002 0.00120 0.00058 0.00178 -0.00980 D4 0.01246 -0.00002 -0.00128 -0.00062 -0.00190 0.01055 D5 -1.93977 -0.00005 -0.00155 -0.00076 -0.00231 -1.94209 D6 1.96632 -0.00002 -0.00105 -0.00059 -0.00163 1.96468 D7 1.95075 -0.00003 -0.00116 -0.00055 -0.00172 1.94903 D8 0.01156 -0.00002 -0.00119 -0.00058 -0.00177 0.00980 D9 -1.94081 -0.00004 -0.00192 -0.00068 -0.00260 -1.94341 D10 -0.01245 0.00002 0.00129 0.00062 0.00191 -0.01054 D11 -1.96041 0.00004 0.00204 0.00072 0.00276 -1.95765 D12 1.95224 -0.00002 0.00108 0.00047 0.00155 1.95378 Item Value Threshold Converged? Maximum Force 0.000106 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.005279 0.001800 NO RMS Displacement 0.002354 0.001200 NO Predicted change in Energy=-3.314460D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.843417 -1.462997 -0.110905 2 13 0 -3.890582 -2.806138 0.251075 3 35 0 -3.090868 -0.452814 0.196701 4 17 0 -0.139195 -1.082308 -2.044593 5 17 0 0.341703 -1.121786 1.579909 6 17 0 -4.570873 -3.285580 2.172982 7 17 0 -1.738138 -3.581788 -0.016880 8 35 0 -5.128128 -3.281148 -1.598667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.349668 0.000000 3 Br 2.483169 2.486088 0.000000 4 Cl 2.092845 4.723832 3.759260 0.000000 5 Cl 2.092794 4.745006 3.760763 3.656478 0.000000 6 Cl 4.736231 2.094370 3.757748 6.502470 5.400662 7 Cl 2.301878 2.303573 3.415549 3.593833 3.595425 8 Br 4.886498 2.275677 3.920874 5.470211 6.684703 6 7 8 6 Cl 0.000000 7 Cl 3.592718 0.000000 8 Br 3.812596 3.752928 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 -1.985303 0.240336 0.241333 2 13 0 1.276007 -0.522510 0.194507 3 35 0 -0.411011 -0.260179 -1.612641 4 17 0 -2.543806 2.256625 0.189835 5 17 0 -3.400896 -1.290345 0.422717 6 17 0 1.855113 -2.529533 0.345772 7 17 0 -0.314174 -0.059781 1.795649 8 35 0 2.813435 1.153317 0.113113 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5543218 0.2694648 0.2382238 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 790.5968372609 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 691 LenP2D= 4113. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.80D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000492 -0.000008 0.000086 Ang= -0.06 deg. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.41109773 A.U. after 7 cycles NFock= 7 Conv=0.37D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 691 LenP2D= 4113. 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 -0.000159601 -0.000079848 0.000006899 2 13 0.000027616 -0.000023548 0.000066345 3 35 0.000065468 -0.000005094 -0.000045858 4 17 0.000014940 0.000005843 0.000006118 5 17 -0.000007629 0.000001869 0.000011923 6 17 0.000028254 0.000012780 -0.000009600 7 17 0.000026122 0.000085012 -0.000021266 8 35 0.000004831 0.000002986 -0.000014562 ------------------------------------------------------------------- Cartesian Forces: Max 0.000159601 RMS 0.000047517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000105400 RMS 0.000033577 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= -8.36D-07 DEPred=-3.31D-07 R= 2.52D+00 Trust test= 2.52D+00 RLast= 7.93D-03 DXMaxT set to 9.43D-01 ITU= 0 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00758 0.05348 0.05968 0.11285 0.11811 Eigenvalues --- 0.12495 0.14598 0.15601 0.15767 0.15944 Eigenvalues --- 0.16959 0.17070 0.17405 0.18180 0.18820 Eigenvalues --- 0.19811 0.22673 0.26572 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.20686750D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.48726 -2.06078 0.56366 0.06359 -0.05373 Iteration 1 RMS(Cart)= 0.00275018 RMS(Int)= 0.00000255 Iteration 2 RMS(Cart)= 0.00000289 RMS(Int)= 0.00000061 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.69251 -0.00008 -0.00165 -0.00040 -0.00205 4.69046 R2 3.95490 0.00000 0.00011 -0.00003 0.00008 3.95499 R3 3.95481 0.00001 0.00016 -0.00001 0.00015 3.95496 R4 4.34992 -0.00011 0.00056 -0.00033 0.00023 4.35015 R5 4.69803 0.00000 0.00198 -0.00015 0.00182 4.69985 R6 3.95779 -0.00002 -0.00012 0.00002 -0.00009 3.95769 R7 4.35312 -0.00003 -0.00103 -0.00020 -0.00122 4.35190 R8 4.30041 0.00001 -0.00040 0.00048 0.00008 4.30049 A1 1.92304 0.00000 0.00024 0.00012 0.00036 1.92340 A2 1.92423 -0.00002 -0.00004 0.00005 0.00001 1.92424 A3 1.58840 0.00006 0.00069 -0.00004 0.00065 1.58905 A4 2.12501 0.00000 0.00015 -0.00008 0.00007 2.12508 A5 1.91342 0.00001 -0.00040 0.00003 -0.00036 1.91306 A6 1.91472 -0.00002 -0.00053 -0.00007 -0.00060 1.91412 A7 1.91904 -0.00001 -0.00056 0.00001 -0.00054 1.91850 A8 1.58642 0.00002 0.00019 -0.00012 0.00006 1.58648 A9 1.93343 -0.00003 -0.00053 -0.00007 -0.00060 1.93283 A10 1.91046 -0.00002 0.00004 0.00005 0.00009 1.91055 A11 2.11937 0.00004 0.00037 0.00005 0.00042 2.11979 A12 1.92123 -0.00001 0.00044 0.00004 0.00048 1.92170 A13 1.47943 -0.00005 -0.00048 0.00008 -0.00040 1.47903 A14 1.62884 -0.00004 -0.00037 0.00009 -0.00027 1.62856 D1 1.93405 0.00005 0.00148 0.00057 0.00205 1.93611 D2 -1.95525 0.00002 0.00189 0.00061 0.00250 -1.95275 D3 -0.00980 0.00002 0.00159 0.00053 0.00212 -0.00768 D4 0.01055 -0.00002 -0.00171 -0.00057 -0.00228 0.00827 D5 -1.94209 -0.00004 -0.00218 -0.00069 -0.00286 -1.94495 D6 1.96468 -0.00002 -0.00157 -0.00054 -0.00211 1.96257 D7 1.94903 -0.00003 -0.00156 -0.00052 -0.00208 1.94695 D8 0.00980 -0.00002 -0.00159 -0.00053 -0.00212 0.00768 D9 -1.94341 -0.00001 -0.00205 -0.00051 -0.00256 -1.94597 D10 -0.01054 0.00002 0.00172 0.00057 0.00229 -0.00826 D11 -1.95765 0.00002 0.00223 0.00060 0.00283 -1.95482 D12 1.95378 -0.00001 0.00129 0.00045 0.00174 1.95553 Item Value Threshold Converged? Maximum Force 0.000105 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.006898 0.001800 NO RMS Displacement 0.002751 0.001200 NO Predicted change in Energy=-1.997175D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.844218 -1.462599 -0.111040 2 13 0 -3.890032 -2.806829 0.250753 3 35 0 -3.090827 -0.452374 0.193817 4 17 0 -0.136527 -1.081450 -2.043418 5 17 0 0.338397 -1.123387 1.582028 6 17 0 -4.567223 -3.284262 2.174200 7 17 0 -1.738381 -3.581880 -0.019743 8 35 0 -5.130685 -3.281780 -1.596977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.348855 0.000000 3 Br 2.482085 2.487052 0.000000 4 Cl 2.092889 4.725352 3.758835 0.000000 5 Cl 2.092874 4.741928 3.759915 3.656661 0.000000 6 Cl 4.733027 2.094320 3.757825 6.501672 5.393065 7 Cl 2.302002 2.302927 3.415922 3.593514 3.594839 8 Br 4.887865 2.275720 3.920905 5.475616 6.683980 6 7 8 6 Cl 0.000000 7 Cl 3.592257 0.000000 8 Br 3.813039 3.753059 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 -1.984998 0.240017 0.240982 2 13 0 1.275577 -0.522450 0.194900 3 35 0 -0.411123 -0.255601 -1.613210 4 17 0 -2.547010 2.255457 0.192730 5 17 0 -3.397756 -1.293500 0.421429 6 17 0 1.850897 -2.530715 0.343412 7 17 0 -0.313852 -0.059049 1.795666 8 35 0 2.815516 1.151154 0.114024 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5544255 0.2694297 0.2382397 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 790.6826465515 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4115. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.80D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000648 -0.000013 0.000078 Ang= -0.07 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) = -2352.41109839 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= 693 LenP2D= 4115. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000052600 -0.000080351 0.000002017 2 13 -0.000008637 0.000060437 0.000048828 3 35 -0.000016669 -0.000054186 -0.000032900 4 17 0.000014567 0.000008319 0.000011832 5 17 -0.000003218 0.000007090 -0.000001655 6 17 0.000014826 0.000002829 -0.000006387 7 17 0.000035711 0.000059376 -0.000025879 8 35 0.000016019 -0.000003516 0.000004143 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080351 RMS 0.000033006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000073774 RMS 0.000021691 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= -6.56D-07 DEPred=-2.00D-07 R= 3.29D+00 Trust test= 3.29D+00 RLast= 8.72D-03 DXMaxT set to 9.43D-01 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00527 0.05365 0.05780 0.08888 0.11603 Eigenvalues --- 0.13382 0.14128 0.14729 0.15766 0.15901 Eigenvalues --- 0.16954 0.17076 0.17347 0.18462 0.19159 Eigenvalues --- 0.20852 0.22234 0.24318 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-5.52406432D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.81044 -1.02682 0.01058 0.30623 -0.10043 Iteration 1 RMS(Cart)= 0.00194525 RMS(Int)= 0.00000127 Iteration 2 RMS(Cart)= 0.00000139 RMS(Int)= 0.00000032 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.69046 -0.00001 -0.00134 0.00013 -0.00121 4.68925 R2 3.95499 -0.00001 0.00001 0.00003 0.00004 3.95503 R3 3.95496 0.00000 0.00007 0.00005 0.00012 3.95508 R4 4.35015 -0.00007 -0.00033 -0.00016 -0.00048 4.34967 R5 4.69985 -0.00006 0.00033 -0.00012 0.00021 4.70006 R6 3.95769 -0.00001 -0.00024 0.00013 -0.00010 3.95759 R7 4.35190 0.00001 -0.00065 0.00006 -0.00058 4.35132 R8 4.30049 -0.00001 0.00003 -0.00012 -0.00009 4.30040 A1 1.92340 0.00000 0.00013 0.00008 0.00021 1.92361 A2 1.92424 0.00000 -0.00006 0.00003 -0.00003 1.92421 A3 1.58905 0.00001 0.00041 -0.00005 0.00036 1.58941 A4 2.12508 -0.00002 -0.00017 -0.00006 -0.00022 2.12486 A5 1.91306 0.00002 0.00006 0.00005 0.00011 1.91318 A6 1.91412 0.00000 -0.00022 -0.00005 -0.00027 1.91385 A7 1.91850 0.00001 -0.00010 0.00004 -0.00006 1.91844 A8 1.58648 0.00001 0.00009 -0.00004 0.00005 1.58653 A9 1.93283 -0.00001 -0.00029 -0.00005 -0.00035 1.93249 A10 1.91055 -0.00001 0.00003 0.00003 0.00006 1.91061 A11 2.11979 0.00002 0.00017 0.00007 0.00025 2.12004 A12 1.92170 -0.00002 0.00008 -0.00008 0.00000 1.92170 A13 1.47903 -0.00001 -0.00023 0.00003 -0.00020 1.47884 A14 1.62856 -0.00001 -0.00025 0.00006 -0.00019 1.62837 D1 1.93611 0.00004 0.00139 0.00050 0.00189 1.93800 D2 -1.95275 0.00001 0.00122 0.00052 0.00174 -1.95100 D3 -0.00768 0.00002 0.00114 0.00045 0.00159 -0.00609 D4 0.00827 -0.00002 -0.00122 -0.00049 -0.00171 0.00656 D5 -1.94495 -0.00003 -0.00153 -0.00056 -0.00209 -1.94704 D6 1.96257 -0.00002 -0.00116 -0.00048 -0.00165 1.96093 D7 1.94695 -0.00002 -0.00108 -0.00043 -0.00152 1.94544 D8 0.00768 -0.00002 -0.00114 -0.00045 -0.00159 0.00609 D9 -1.94597 0.00001 -0.00121 -0.00034 -0.00155 -1.94751 D10 -0.00826 0.00002 0.00122 0.00049 0.00171 -0.00655 D11 -1.95482 0.00000 0.00129 0.00045 0.00174 -1.95308 D12 1.95553 0.00000 0.00096 0.00040 0.00136 1.95688 Item Value Threshold Converged? Maximum Force 0.000074 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.004631 0.001800 NO RMS Displacement 0.001945 0.001200 NO Predicted change in Energy=-1.182304D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.844796 -1.462630 -0.111245 2 13 0 -3.889757 -2.806968 0.250696 3 35 0 -3.090919 -0.452322 0.191676 4 17 0 -0.134454 -1.080556 -2.042491 5 17 0 0.336067 -1.124564 1.583351 6 17 0 -4.564773 -3.283369 2.175103 7 17 0 -1.738630 -3.581851 -0.021822 8 35 0 -5.132237 -3.282299 -1.595648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.348139 0.000000 3 Br 2.481442 2.487164 0.000000 4 Cl 2.092911 4.726680 3.758572 0.000000 5 Cl 2.092936 4.739625 3.759376 3.656509 0.000000 6 Cl 4.730825 2.094265 3.757799 6.501400 5.387842 7 Cl 2.301746 2.302620 3.415878 3.593461 3.594330 8 Br 4.888435 2.275671 3.920493 5.479523 6.683128 6 7 8 6 Cl 0.000000 7 Cl 3.592026 0.000000 8 Br 3.813211 3.752762 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 -1.984661 0.239642 0.240953 2 13 0 1.275273 -0.522417 0.194780 3 35 0 -0.410925 -0.252320 -1.613469 4 17 0 -2.549851 2.254259 0.194545 5 17 0 -3.395350 -1.295973 0.420469 6 17 0 1.848350 -2.531385 0.341676 7 17 0 -0.313597 -0.058536 1.795518 8 35 0 2.816630 1.149859 0.114838 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5545501 0.2694240 0.2382619 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 790.7578383991 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 694 LenP2D= 4116. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.79D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000468 0.000006 -0.000006 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.41109870 A.U. after 6 cycles NFock= 6 Conv=0.99D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 694 LenP2D= 4116. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000042758 -0.000053966 0.000002852 2 13 -0.000034206 0.000077174 0.000036897 3 35 -0.000066539 -0.000034761 -0.000018808 4 17 0.000008400 0.000004640 0.000008904 5 17 -0.000003928 0.000009064 -0.000005938 6 17 0.000005907 -0.000001991 0.000004442 7 17 0.000043102 0.000012007 -0.000026225 8 35 0.000004505 -0.000012166 -0.000002125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077174 RMS 0.000030585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000054052 RMS 0.000019127 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= -3.11D-07 DEPred=-1.18D-07 R= 2.63D+00 Trust test= 2.63D+00 RLast= 6.07D-03 DXMaxT set to 9.43D-01 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00376 0.04700 0.05377 0.07007 0.11639 Eigenvalues --- 0.12679 0.14458 0.15747 0.15882 0.16430 Eigenvalues --- 0.16940 0.17083 0.17377 0.18332 0.19402 Eigenvalues --- 0.20694 0.21582 0.26297 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-3.97496982D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.22152 -1.57052 0.20870 0.26514 -0.12485 Iteration 1 RMS(Cart)= 0.00192933 RMS(Int)= 0.00000126 Iteration 2 RMS(Cart)= 0.00000139 RMS(Int)= 0.00000030 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.68925 0.00005 -0.00065 0.00029 -0.00036 4.68889 R2 3.95503 -0.00001 0.00001 -0.00001 0.00000 3.95503 R3 3.95508 0.00000 0.00006 0.00000 0.00006 3.95514 R4 4.34967 -0.00003 -0.00050 -0.00007 -0.00057 4.34910 R5 4.70006 -0.00005 -0.00035 0.00000 -0.00035 4.69971 R6 3.95759 0.00000 -0.00005 0.00000 -0.00005 3.95754 R7 4.35132 0.00004 -0.00033 0.00019 -0.00014 4.35118 R8 4.30040 0.00000 -0.00009 0.00013 0.00003 4.30043 A1 1.92361 0.00000 0.00015 0.00000 0.00016 1.92376 A2 1.92421 0.00000 0.00003 -0.00004 -0.00001 1.92420 A3 1.58941 -0.00001 0.00008 0.00002 0.00010 1.58951 A4 2.12486 -0.00002 -0.00027 -0.00003 -0.00030 2.12456 A5 1.91318 0.00001 0.00020 0.00006 0.00026 1.91344 A6 1.91385 0.00001 -0.00009 0.00000 -0.00009 1.91376 A7 1.91844 0.00001 0.00011 0.00002 0.00013 1.91857 A8 1.58653 0.00000 -0.00002 0.00003 0.00000 1.58653 A9 1.93249 0.00000 -0.00015 0.00000 -0.00016 1.93233 A10 1.91061 0.00000 0.00008 -0.00003 0.00005 1.91066 A11 2.12004 0.00001 0.00006 0.00007 0.00013 2.12017 A12 1.92170 -0.00002 -0.00009 -0.00010 -0.00019 1.92151 A13 1.47884 0.00001 -0.00001 -0.00003 -0.00005 1.47879 A14 1.62837 0.00001 -0.00003 0.00000 -0.00004 1.62833 D1 1.93800 0.00002 0.00147 0.00053 0.00199 1.93999 D2 -1.95100 0.00001 0.00125 0.00045 0.00170 -1.94930 D3 -0.00609 0.00001 0.00120 0.00045 0.00165 -0.00444 D4 0.00656 -0.00002 -0.00129 -0.00049 -0.00178 0.00479 D5 -1.94704 -0.00001 -0.00152 -0.00051 -0.00203 -1.94907 D6 1.96093 -0.00002 -0.00124 -0.00052 -0.00176 1.95917 D7 1.94544 -0.00002 -0.00110 -0.00047 -0.00157 1.94386 D8 0.00609 -0.00001 -0.00120 -0.00045 -0.00165 0.00444 D9 -1.94751 0.00001 -0.00106 -0.00036 -0.00142 -1.94893 D10 -0.00655 0.00001 0.00129 0.00049 0.00177 -0.00477 D11 -1.95308 0.00000 0.00117 0.00046 0.00163 -1.95145 D12 1.95688 0.00001 0.00110 0.00048 0.00157 1.95845 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.004422 0.001800 NO RMS Displacement 0.001929 0.001200 NO Predicted change in Energy=-8.098630D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.845068 -1.462755 -0.111474 2 13 0 -3.889721 -2.806893 0.250712 3 35 0 -3.091209 -0.452385 0.189554 4 17 0 -0.132115 -1.079483 -2.041519 5 17 0 0.334052 -1.125682 1.584575 6 17 0 -4.562585 -3.282576 2.176021 7 17 0 -1.738928 -3.581716 -0.023976 8 35 0 -5.133924 -3.283070 -1.594274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.347805 0.000000 3 Br 2.481253 2.486980 0.000000 4 Cl 2.092911 4.728411 3.758615 0.000000 5 Cl 2.092970 4.737712 3.759232 3.656229 0.000000 6 Cl 4.729093 2.094239 3.757790 6.501565 5.383221 7 Cl 2.301443 2.302545 3.415695 3.593536 3.593994 8 Br 4.889430 2.275689 3.920140 5.483969 6.682677 6 7 8 6 Cl 0.000000 7 Cl 3.592007 0.000000 8 Br 3.813339 3.752469 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 -1.984630 0.239215 0.241058 2 13 0 1.275069 -0.522352 0.194412 3 35 0 -0.410512 -0.249257 -1.613710 4 17 0 -2.553222 2.252906 0.196029 5 17 0 -3.393207 -1.298493 0.419627 6 17 0 1.846199 -2.531929 0.340169 7 17 0 -0.313411 -0.057785 1.795232 8 35 0 2.817832 1.148711 0.115736 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5546890 0.2693811 0.2382539 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 790.8037650939 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 694 LenP2D= 4116. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.79D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000422 0.000025 -0.000038 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.41109895 A.U. after 6 cycles NFock= 6 Conv=0.76D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 694 LenP2D= 4116. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000094342 -0.000026367 0.000005185 2 13 -0.000054648 0.000065780 0.000014466 3 35 -0.000080150 -0.000005034 -0.000007375 4 17 -0.000000718 0.000000860 0.000002345 5 17 -0.000007527 0.000010966 -0.000004028 6 17 0.000003032 -0.000002574 0.000008450 7 17 0.000045263 -0.000029064 -0.000021742 8 35 0.000000406 -0.000014568 0.000002699 ------------------------------------------------------------------- Cartesian Forces: Max 0.000094342 RMS 0.000033864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000077997 RMS 0.000020304 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= -2.51D-07 DEPred=-8.10D-08 R= 3.10D+00 Trust test= 3.10D+00 RLast= 6.03D-03 DXMaxT set to 9.43D-01 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00247 0.03447 0.05294 0.06283 0.11699 Eigenvalues --- 0.12209 0.14658 0.15700 0.15920 0.16683 Eigenvalues --- 0.17064 0.17124 0.17656 0.17791 0.19207 Eigenvalues --- 0.19605 0.21514 0.28232 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-4.36932658D-08. DidBck=F Rises=F RFO-DIIS coefs: 3.89571 -4.53376 1.60040 0.26343 -0.22579 Iteration 1 RMS(Cart)= 0.00321815 RMS(Int)= 0.00000343 Iteration 2 RMS(Cart)= 0.00000389 RMS(Int)= 0.00000077 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.68889 0.00008 0.00076 0.00020 0.00096 4.68985 R2 3.95503 0.00000 -0.00004 0.00000 -0.00005 3.95498 R3 3.95514 0.00000 0.00001 0.00000 0.00001 3.95515 R4 4.34910 0.00001 -0.00056 -0.00001 -0.00057 4.34852 R5 4.69971 -0.00003 -0.00081 -0.00001 -0.00082 4.69889 R6 3.95754 0.00001 0.00008 -0.00007 0.00001 3.95755 R7 4.35118 0.00006 0.00031 0.00025 0.00056 4.35174 R8 4.30043 0.00000 0.00020 -0.00018 0.00001 4.30044 A1 1.92376 0.00000 0.00020 -0.00012 0.00008 1.92385 A2 1.92420 0.00000 0.00009 -0.00017 -0.00008 1.92412 A3 1.58951 -0.00002 -0.00028 0.00009 -0.00019 1.58932 A4 2.12456 0.00000 -0.00043 0.00010 -0.00033 2.12423 A5 1.91344 0.00001 0.00038 0.00005 0.00044 1.91387 A6 1.91376 0.00002 0.00009 0.00005 0.00014 1.91390 A7 1.91857 0.00001 0.00031 -0.00002 0.00030 1.91887 A8 1.58653 0.00000 -0.00011 0.00008 -0.00003 1.58651 A9 1.93233 0.00001 0.00004 0.00004 0.00008 1.93240 A10 1.91066 -0.00001 0.00010 -0.00010 0.00000 1.91066 A11 2.12017 0.00000 -0.00001 0.00007 0.00005 2.12022 A12 1.92151 -0.00001 -0.00036 -0.00007 -0.00043 1.92108 A13 1.47879 0.00001 0.00017 -0.00007 0.00009 1.47889 A14 1.62833 0.00001 0.00024 -0.00010 0.00014 1.62848 D1 1.93999 0.00001 0.00283 0.00036 0.00319 1.94318 D2 -1.94930 0.00000 0.00249 0.00023 0.00272 -1.94658 D3 -0.00444 0.00001 0.00249 0.00029 0.00278 -0.00166 D4 0.00479 -0.00001 -0.00269 -0.00031 -0.00300 0.00179 D5 -1.94907 0.00000 -0.00286 -0.00023 -0.00308 -1.95215 D6 1.95917 -0.00002 -0.00269 -0.00045 -0.00314 1.95603 D7 1.94386 -0.00002 -0.00238 -0.00037 -0.00275 1.94112 D8 0.00444 -0.00001 -0.00249 -0.00029 -0.00278 0.00166 D9 -1.94893 0.00000 -0.00207 -0.00025 -0.00232 -1.95125 D10 -0.00477 0.00001 0.00268 0.00031 0.00299 -0.00179 D11 -1.95145 0.00000 0.00237 0.00031 0.00268 -1.94877 D12 1.95845 0.00002 0.00261 0.00038 0.00299 1.96144 Item Value Threshold Converged? Maximum Force 0.000078 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.007780 0.001800 NO RMS Displacement 0.003218 0.001200 NO Predicted change in Energy=-3.368786D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.844911 -1.463016 -0.111816 2 13 0 -3.890030 -2.806571 0.250683 3 35 0 -3.091943 -0.452466 0.186135 4 17 0 -0.127998 -1.077568 -2.039935 5 17 0 0.331129 -1.127349 1.586657 6 17 0 -4.559249 -3.281371 2.177488 7 17 0 -1.739433 -3.581506 -0.027701 8 35 0 -5.137064 -3.284713 -1.591890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.348028 0.000000 3 Br 2.481761 2.486548 0.000000 4 Cl 2.092887 4.731729 3.759137 0.000000 5 Cl 2.092977 4.735271 3.759568 3.655878 0.000000 6 Cl 4.726906 2.094247 3.757816 6.502261 5.376308 7 Cl 2.301140 2.302844 3.415538 3.593816 3.593921 8 Br 4.892012 2.275696 3.919888 5.492083 6.682703 6 7 8 6 Cl 0.000000 7 Cl 3.592256 0.000000 8 Br 3.813410 3.752156 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 -1.985200 0.238531 0.241465 2 13 0 1.274930 -0.522096 0.193570 3 35 0 -0.409676 -0.244582 -1.614193 4 17 0 -2.559251 2.250682 0.198014 5 17 0 -3.390142 -1.302693 0.418433 6 17 0 1.842969 -2.532645 0.338123 7 17 0 -0.313162 -0.056038 1.794771 8 35 0 2.820147 1.146815 0.117215 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5549056 0.2692396 0.2381908 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 790.8173256125 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4115. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.79D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000608 0.000056 -0.000075 Ang= -0.07 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) = -2352.41109931 A.U. after 7 cycles NFock= 7 Conv=0.33D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4115. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000074692 0.000002690 0.000010061 2 13 -0.000043254 0.000034225 -0.000007883 3 35 -0.000037036 0.000012909 0.000001508 4 17 -0.000013653 -0.000004114 -0.000005913 5 17 -0.000014090 0.000011946 0.000001249 6 17 0.000005678 0.000001059 0.000003733 7 17 0.000034160 -0.000044723 -0.000006455 8 35 -0.000006498 -0.000013991 0.000003699 ------------------------------------------------------------------- Cartesian Forces: Max 0.000074692 RMS 0.000024513 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000050378 RMS 0.000015350 Search for a local minimum. Step number 19 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= -3.60D-07 DEPred=-3.37D-08 R= 1.07D+01 Trust test= 1.07D+01 RLast= 1.01D-02 DXMaxT set to 9.43D-01 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00200 0.02868 0.05343 0.05903 0.10465 Eigenvalues --- 0.11781 0.14034 0.14695 0.15851 0.15894 Eigenvalues --- 0.17024 0.17052 0.17456 0.18109 0.19023 Eigenvalues --- 0.19523 0.21944 0.25942 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-2.18250485D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.08179 -2.55866 1.88248 -0.35495 -0.05066 Iteration 1 RMS(Cart)= 0.00167062 RMS(Int)= 0.00000091 Iteration 2 RMS(Cart)= 0.00000105 RMS(Int)= 0.00000012 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.68985 0.00004 0.00097 -0.00002 0.00095 4.69080 R2 3.95498 0.00000 -0.00003 -0.00001 -0.00004 3.95494 R3 3.95515 0.00000 -0.00002 -0.00002 -0.00005 3.95511 R4 4.34852 0.00003 0.00004 -0.00008 -0.00003 4.34849 R5 4.69889 0.00000 -0.00019 -0.00014 -0.00033 4.69856 R6 3.95755 0.00000 0.00004 -0.00004 0.00000 3.95756 R7 4.35174 0.00005 0.00052 0.00014 0.00066 4.35240 R8 4.30044 0.00000 -0.00007 0.00012 0.00005 4.30049 A1 1.92385 -0.00002 -0.00004 -0.00011 -0.00015 1.92370 A2 1.92412 -0.00002 -0.00009 -0.00012 -0.00021 1.92391 A3 1.58932 0.00000 -0.00018 0.00004 -0.00014 1.58918 A4 2.12423 0.00002 0.00001 0.00011 0.00011 2.12434 A5 1.91387 -0.00001 0.00012 0.00000 0.00011 1.91399 A6 1.91390 0.00001 0.00014 0.00007 0.00021 1.91411 A7 1.91887 0.00000 0.00008 -0.00001 0.00007 1.91894 A8 1.58651 0.00000 -0.00001 0.00002 0.00001 1.58652 A9 1.93240 0.00001 0.00015 0.00009 0.00023 1.93264 A10 1.91066 -0.00001 -0.00005 -0.00010 -0.00015 1.91051 A11 2.12022 -0.00001 -0.00001 -0.00001 -0.00002 2.12020 A12 1.92108 0.00001 -0.00016 0.00001 -0.00015 1.92093 A13 1.47889 0.00000 0.00007 0.00000 0.00007 1.47895 A14 1.62848 -0.00001 0.00012 -0.00005 0.00006 1.62854 D1 1.94318 -0.00001 0.00137 0.00007 0.00144 1.94462 D2 -1.94658 -0.00001 0.00126 0.00000 0.00126 -1.94531 D3 -0.00166 0.00000 0.00133 0.00007 0.00140 -0.00027 D4 0.00179 0.00000 -0.00143 -0.00008 -0.00150 0.00029 D5 -1.95215 0.00002 -0.00133 0.00002 -0.00131 -1.95346 D6 1.95603 -0.00002 -0.00157 -0.00018 -0.00175 1.95428 D7 1.94112 -0.00001 -0.00137 -0.00017 -0.00154 1.93958 D8 0.00166 0.00000 -0.00132 -0.00007 -0.00140 0.00027 D9 -1.95125 -0.00001 -0.00117 -0.00011 -0.00128 -1.95253 D10 -0.00179 0.00000 0.00142 0.00008 0.00150 -0.00029 D11 -1.94877 0.00000 0.00135 0.00009 0.00144 -1.94733 D12 1.96144 0.00002 0.00155 0.00018 0.00173 1.96318 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.003713 0.001800 NO RMS Displacement 0.001671 0.001200 NO Predicted change in Energy=-3.371161D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.844574 -1.463209 -0.111914 2 13 0 -3.890262 -2.806339 0.250533 3 35 0 -3.092268 -0.452430 0.184466 4 17 0 -0.126033 -1.076634 -2.039177 5 17 0 0.329617 -1.128041 1.587906 6 17 0 -4.557445 -3.280728 2.178147 7 17 0 -1.739619 -3.581531 -0.029664 8 35 0 -5.138912 -3.285649 -1.590675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.348370 0.000000 3 Br 2.482267 2.486372 0.000000 4 Cl 2.092865 4.733294 3.759358 0.000000 5 Cl 2.092952 4.734197 3.759706 3.655953 0.000000 6 Cl 4.725799 2.094249 3.757762 6.502405 5.372692 7 Cl 2.301122 2.303193 3.415668 3.593928 3.594146 8 Br 4.893809 2.275722 3.920078 5.496350 6.683073 6 7 8 6 Cl 0.000000 7 Cl 3.592361 0.000000 8 Br 3.813417 3.752265 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 -1.985709 0.238311 0.241853 2 13 0 1.274853 -0.521909 0.193073 3 35 0 -0.409400 -0.242320 -1.614458 4 17 0 -2.562027 2.249802 0.198909 5 17 0 -3.388765 -1.304714 0.417806 6 17 0 1.841015 -2.533017 0.337238 7 17 0 -0.313040 -0.054934 1.794705 8 35 0 2.821658 1.145619 0.117852 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5550025 0.2691446 0.2381443 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 790.8055007582 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4115. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.79D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000276 0.000021 0.000005 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.41109944 A.U. after 6 cycles NFock= 6 Conv=0.61D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4115. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000019107 0.000006235 0.000009763 2 13 -0.000015195 0.000018070 -0.000019991 3 35 -0.000001175 -0.000002397 -0.000000393 4 17 -0.000011531 -0.000005891 -0.000007191 5 17 -0.000010344 0.000009485 0.000002561 6 17 0.000004136 0.000001801 0.000003666 7 17 0.000016596 -0.000018445 0.000002830 8 35 -0.000001595 -0.000008858 0.000008755 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019991 RMS 0.000010610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019913 RMS 0.000008606 Search for a local minimum. Step number 20 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 DE= -1.26D-07 DEPred=-3.37D-08 R= 3.73D+00 Trust test= 3.73D+00 RLast= 5.26D-03 DXMaxT set to 9.43D-01 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00196 0.02863 0.05431 0.05761 0.07766 Eigenvalues --- 0.11715 0.12353 0.14592 0.15738 0.15906 Eigenvalues --- 0.16882 0.17065 0.17231 0.17913 0.18370 Eigenvalues --- 0.19666 0.21247 0.23277 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-6.89494333D-09. DidBck=F Rises=F RFO-DIIS coefs: 2.01069 -1.66929 1.13974 -0.55440 0.07325 Iteration 1 RMS(Cart)= 0.00038411 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.69080 0.00000 0.00025 -0.00002 0.00023 4.69104 R2 3.95494 0.00000 -0.00002 0.00001 0.00000 3.95494 R3 3.95511 0.00000 -0.00003 0.00001 -0.00003 3.95508 R4 4.34849 0.00001 0.00010 -0.00006 0.00004 4.34853 R5 4.69856 -0.00001 0.00002 -0.00014 -0.00012 4.69844 R6 3.95756 0.00000 -0.00002 0.00004 0.00002 3.95757 R7 4.35240 0.00002 0.00027 0.00004 0.00031 4.35272 R8 4.30049 0.00000 0.00007 -0.00012 -0.00005 4.30044 A1 1.92370 -0.00001 -0.00014 -0.00003 -0.00018 1.92352 A2 1.92391 -0.00001 -0.00016 -0.00003 -0.00019 1.92373 A3 1.58918 0.00001 0.00001 -0.00001 0.00000 1.58918 A4 2.12434 0.00002 0.00020 0.00004 0.00025 2.12459 A5 1.91399 -0.00001 -0.00006 -0.00003 -0.00009 1.91390 A6 1.91411 0.00000 0.00009 0.00004 0.00013 1.91424 A7 1.91894 0.00000 -0.00006 0.00001 -0.00004 1.91890 A8 1.58652 0.00001 0.00003 0.00000 0.00003 1.58654 A9 1.93264 0.00001 0.00014 0.00005 0.00019 1.93283 A10 1.91051 -0.00001 -0.00013 -0.00005 -0.00017 1.91033 A11 2.12020 0.00000 -0.00001 -0.00003 -0.00004 2.12016 A12 1.92093 0.00001 0.00004 0.00002 0.00006 1.92099 A13 1.47895 0.00000 0.00000 0.00002 0.00001 1.47896 A14 1.62854 -0.00001 -0.00003 -0.00001 -0.00004 1.62849 D1 1.94462 -0.00001 0.00018 -0.00005 0.00013 1.94475 D2 -1.94531 -0.00001 0.00018 -0.00004 0.00013 -1.94518 D3 -0.00027 0.00000 0.00026 -0.00001 0.00025 -0.00002 D4 0.00029 0.00000 -0.00028 0.00001 -0.00026 0.00002 D5 -1.95346 0.00001 -0.00012 0.00005 -0.00006 -1.95352 D6 1.95428 -0.00001 -0.00043 -0.00001 -0.00044 1.95384 D7 1.93958 -0.00001 -0.00039 -0.00004 -0.00043 1.93915 D8 0.00027 0.00000 -0.00026 0.00001 -0.00024 0.00002 D9 -1.95253 -0.00001 -0.00033 -0.00002 -0.00035 -1.95288 D10 -0.00029 0.00000 0.00028 -0.00001 0.00026 -0.00002 D11 -1.94733 0.00000 0.00035 -0.00002 0.00033 -1.94700 D12 1.96318 0.00001 0.00044 0.00005 0.00049 1.96366 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000974 0.001800 YES RMS Displacement 0.000384 0.001200 YES Predicted change in Energy=-6.748387D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.4823 -DE/DX = 0.0 ! ! R2 R(1,4) 2.0929 -DE/DX = 0.0 ! ! R3 R(1,5) 2.093 -DE/DX = 0.0 ! ! R4 R(1,7) 2.3011 -DE/DX = 0.0 ! ! R5 R(2,3) 2.4864 -DE/DX = 0.0 ! ! R6 R(2,6) 2.0942 -DE/DX = 0.0 ! ! R7 R(2,7) 2.3032 -DE/DX = 0.0 ! ! R8 R(2,8) 2.2757 -DE/DX = 0.0 ! ! A1 A(3,1,4) 110.2197 -DE/DX = 0.0 ! ! A2 A(3,1,5) 110.2321 -DE/DX = 0.0 ! ! A3 A(3,1,7) 91.0532 -DE/DX = 0.0 ! ! A4 A(4,1,5) 121.7157 -DE/DX = 0.0 ! ! A5 A(4,1,7) 109.6634 -DE/DX = 0.0 ! ! A6 A(5,1,7) 109.6702 -DE/DX = 0.0 ! ! A7 A(3,2,6) 109.9473 -DE/DX = 0.0 ! ! A8 A(3,2,7) 90.9007 -DE/DX = 0.0 ! ! A9 A(3,2,8) 110.7321 -DE/DX = 0.0 ! ! A10 A(6,2,7) 109.464 -DE/DX = 0.0 ! ! A11 A(6,2,8) 121.4787 -DE/DX = 0.0 ! ! A12 A(7,2,8) 110.0613 -DE/DX = 0.0 ! ! A13 A(1,3,2) 84.7377 -DE/DX = 0.0 ! ! A14 A(1,7,2) 93.3084 -DE/DX = 0.0 ! ! D1 D(4,1,3,2) 111.4185 -DE/DX = 0.0 ! ! D2 D(5,1,3,2) -111.4582 -DE/DX = 0.0 ! ! D3 D(7,1,3,2) -0.0152 -DE/DX = 0.0 ! ! D4 D(3,1,7,2) 0.0164 -DE/DX = 0.0 ! ! D5 D(4,1,7,2) -111.9248 -DE/DX = 0.0 ! ! D6 D(5,1,7,2) 111.972 -DE/DX = 0.0 ! ! D7 D(6,2,3,1) 111.1295 -DE/DX = 0.0 ! ! D8 D(7,2,3,1) 0.0152 -DE/DX = 0.0 ! ! D9 D(8,2,3,1) -111.8715 -DE/DX = 0.0 ! ! D10 D(3,2,7,1) -0.0164 -DE/DX = 0.0 ! ! D11 D(6,2,7,1) -111.5739 -DE/DX = 0.0 ! ! D12 D(8,2,7,1) 112.4817 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.844574 -1.463209 -0.111914 2 13 0 -3.890262 -2.806339 0.250533 3 35 0 -3.092268 -0.452430 0.184466 4 17 0 -0.126033 -1.076634 -2.039177 5 17 0 0.329617 -1.128041 1.587906 6 17 0 -4.557445 -3.280728 2.178147 7 17 0 -1.739619 -3.581531 -0.029664 8 35 0 -5.138912 -3.285649 -1.590675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.348370 0.000000 3 Br 2.482267 2.486372 0.000000 4 Cl 2.092865 4.733294 3.759358 0.000000 5 Cl 2.092952 4.734197 3.759706 3.655953 0.000000 6 Cl 4.725799 2.094249 3.757762 6.502405 5.372692 7 Cl 2.301122 2.303193 3.415668 3.593928 3.594146 8 Br 4.893809 2.275722 3.920078 5.496350 6.683073 6 7 8 6 Cl 0.000000 7 Cl 3.592361 0.000000 8 Br 3.813417 3.752265 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 -1.985709 0.238311 0.241853 2 13 0 1.274853 -0.521909 0.193073 3 35 0 -0.409400 -0.242320 -1.614458 4 17 0 -2.562027 2.249802 0.198909 5 17 0 -3.388765 -1.304714 0.417806 6 17 0 1.841015 -2.533017 0.337238 7 17 0 -0.313040 -0.054934 1.794705 8 35 0 2.821658 1.145619 0.117852 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5550025 0.2691446 0.2381443 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.59196-101.53751-101.53706-101.53700 -56.16139 Alpha occ. eigenvalues -- -56.16106 -9.52764 -9.47128 -9.47083 -9.47078 Alpha occ. eigenvalues -- -7.28576 -7.28467 -7.28130 -7.23092 -7.23046 Alpha occ. eigenvalues -- -7.23041 -7.22623 -7.22602 -7.22578 -7.22573 Alpha occ. eigenvalues -- -7.22558 -7.22553 -4.25041 -4.24903 -2.80434 Alpha occ. eigenvalues -- -2.80359 -2.80321 -2.80232 -2.80175 -2.80027 Alpha occ. eigenvalues -- -0.90105 -0.84317 -0.83840 -0.83122 -0.82859 Alpha occ. eigenvalues -- -0.77970 -0.50591 -0.49657 -0.44597 -0.43212 Alpha occ. eigenvalues -- -0.42672 -0.40577 -0.39826 -0.39198 -0.38526 Alpha occ. eigenvalues -- -0.36604 -0.35885 -0.35622 -0.35053 -0.34868 Alpha occ. eigenvalues -- -0.34405 -0.33880 -0.32218 -0.31882 Alpha virt. eigenvalues -- -0.06710 -0.05431 -0.03100 0.01314 0.01846 Alpha virt. eigenvalues -- 0.02907 0.02973 0.04918 0.08646 0.11696 Alpha virt. eigenvalues -- 0.13434 0.14708 0.15640 0.17580 0.18226 Alpha virt. eigenvalues -- 0.20598 0.29666 0.32481 0.33238 0.33572 Alpha virt. eigenvalues -- 0.33705 0.34490 0.36737 0.39389 0.39704 Alpha virt. eigenvalues -- 0.43017 0.43557 0.44023 0.46708 0.47135 Alpha virt. eigenvalues -- 0.49448 0.50943 0.51697 0.53547 0.53894 Alpha virt. eigenvalues -- 0.56051 0.57061 0.58872 0.59652 0.60950 Alpha virt. eigenvalues -- 0.61464 0.62795 0.64017 0.64571 0.65288 Alpha virt. eigenvalues -- 0.66664 0.68782 0.74486 0.81034 0.82832 Alpha virt. eigenvalues -- 0.83894 0.85056 0.85180 0.85417 0.85526 Alpha virt. eigenvalues -- 0.85962 0.87229 0.91796 0.92492 0.93952 Alpha virt. eigenvalues -- 0.96244 0.97547 1.00937 1.05255 1.09481 Alpha virt. eigenvalues -- 1.23096 1.24791 1.27604 19.27178 19.58439 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.287548 -0.041161 0.220294 0.417768 0.418388 -0.004826 2 Al -0.041161 11.308451 0.216792 -0.004022 -0.004089 0.413515 3 Br 0.220294 0.216792 6.802687 -0.017867 -0.017773 -0.017827 4 Cl 0.417768 -0.004022 -0.017867 16.822825 -0.017323 -0.000002 5 Cl 0.418388 -0.004089 -0.017773 -0.017323 16.823062 0.000043 6 Cl -0.004826 0.413515 -0.017827 -0.000002 0.000043 16.829319 7 Cl 0.196573 0.191435 -0.048851 -0.018448 -0.018349 -0.018463 8 Br -0.002379 0.443698 -0.017973 0.000021 -0.000002 -0.017215 7 8 1 Al 0.196573 -0.002379 2 Al 0.191435 0.443698 3 Br -0.048851 -0.017973 4 Cl -0.018448 0.000021 5 Cl -0.018349 -0.000002 6 Cl -0.018463 -0.017215 7 Cl 16.896860 -0.018361 8 Br -0.018361 6.762061 Mulliken charges: 1 1 Al 0.507797 2 Al 0.475381 3 Br -0.119483 4 Cl -0.182951 5 Cl -0.183955 6 Cl -0.184544 7 Cl -0.162396 8 Br -0.149849 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.507797 2 Al 0.475381 3 Br -0.119483 4 Cl -0.182951 5 Cl -0.183955 6 Cl -0.184544 7 Cl -0.162396 8 Br -0.149849 Electronic spatial extent (au): = 3152.7425 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1132 Y= -0.0681 Z= 0.0432 Tot= 0.1390 Quadrupole moment (field-independent basis, Debye-Ang): XX= -116.2316 YY= -114.3284 ZZ= -103.5576 XY= 0.2060 XZ= 0.3052 YZ= 0.5656 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.8591 YY= -2.9558 ZZ= 7.8149 XY= 0.2060 XZ= 0.3052 YZ= 0.5656 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 90.3911 YYY= 34.6269 ZZZ= -48.6285 XYY= 30.2125 XXY= 11.2653 XXZ= -21.1894 XZZ= 26.3881 YZZ= 10.2267 YYZ= -19.2155 XYZ= 0.1728 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3051.6476 YYYY= -1300.6538 ZZZZ= -635.6041 XXXY= 117.5601 XXXZ= 41.7162 YYYX= 138.8108 YYYZ= 17.5766 ZZZX= 32.4127 ZZZY= 18.7797 XXYY= -733.9827 XXZZ= -583.4758 YYZZ= -327.3757 XXYZ= 8.2491 YYXZ= 10.7539 ZZXY= 33.8691 N-N= 7.908055007582D+02 E-N=-7.165666294792D+03 KE= 2.329887597043D+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 2 (1 Bridging Bromide) Optimisation\\0,1\Al,-0.8445736449,-1.46320 88958,-0.1119144975\Al,-3.8902617473,-2.8063387752,0.2505325269\Br,-3. 0922684032,-0.4524295563,0.1844663561\Cl,-0.1260331446,-1.0766336348,- 2.0391774531\Cl,0.3296166475,-1.1280411659,1.5879057973\Cl,-4.55744549 59,-3.2807275147,2.1781472821\Cl,-1.7396194219,-3.5815311483,-0.029664 2951\Br,-5.1389124596,-3.2856487691,-1.5906751567\\Version=ES64L-G09Re vD.01\State=1-A\HF=-2352.4110994\RMSD=6.142e-09\RMSF=1.061e-05\Dipole= 0.0443905,0.0014621,0.0318773\Quadrupole=-2.1253058,4.3022999,-2.17699 41,-3.4574502,-0.219056,0.4314539\PG=C01 [X(Al2Br2Cl4)]\\@ EDUCATION DOESN'T COST ... IT PAYS! -- POSTMARK, UNIV. OF MISSISSIPPI, DEC 78 Job cpu time: 0 days 0 hours 7 minutes 35.3 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Oct 19 01:11:30 2014.