Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/69849/Gau-16827.inp -scrdir=/home/scan-user-1/run/69849/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 16828. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 22-Jan-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3677203.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=15/3(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=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: Al 1.20937 1.97079 0.00009 Al -1.12048 -0.20449 0.00007 Cl 1.14282 -0.33888 0. Cl -1.03057 1.98682 -0.00042 Cl -2.03396 -1.11858 1.8297 Cl 2.12336 2.88443 -1.82952 Br -2.09584 -1.1801 -1.95159 Br 2.18418 2.94647 1.95198 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.3106 estimate D2E/DX2 ! ! R2 R(1,4) 2.24 estimate D2E/DX2 ! ! R3 R(1,6) 2.24 estimate D2E/DX2 ! ! R4 R(1,8) 2.39 estimate D2E/DX2 ! ! R5 R(2,3) 2.2673 estimate D2E/DX2 ! ! R6 R(2,4) 2.1932 estimate D2E/DX2 ! ! R7 R(2,5) 2.24 estimate D2E/DX2 ! ! R8 R(2,7) 2.39 estimate D2E/DX2 ! ! A1 A(3,1,4) 88.7598 estimate D2E/DX2 ! ! A2 A(3,1,6) 114.7985 estimate D2E/DX2 ! ! A3 A(3,1,8) 114.8248 estimate D2E/DX2 ! ! A4 A(4,1,6) 113.8858 estimate D2E/DX2 ! ! A5 A(4,1,8) 113.899 estimate D2E/DX2 ! ! A6 A(6,1,8) 109.5196 estimate D2E/DX2 ! ! A7 A(3,2,4) 91.0488 estimate D2E/DX2 ! ! A8 A(3,2,5) 112.5149 estimate D2E/DX2 ! ! A9 A(3,2,7) 112.5297 estimate D2E/DX2 ! ! A10 A(4,2,5) 115.1277 estimate D2E/DX2 ! ! A11 A(4,2,7) 115.1134 estimate D2E/DX2 ! ! A12 A(5,2,7) 109.5109 estimate D2E/DX2 ! ! A13 A(1,3,2) 88.2522 estimate D2E/DX2 ! ! A14 A(1,4,2) 91.9393 estimate D2E/DX2 ! ! D1 D(4,1,3,2) -0.0147 estimate D2E/DX2 ! ! D2 D(6,1,3,2) -115.873 estimate D2E/DX2 ! ! D3 D(8,1,3,2) 115.8637 estimate D2E/DX2 ! ! D4 D(3,1,4,2) 0.0152 estimate D2E/DX2 ! ! D5 D(6,1,4,2) 116.7098 estimate D2E/DX2 ! ! D6 D(8,1,4,2) -116.7113 estimate D2E/DX2 ! ! D7 D(4,2,3,1) 0.015 estimate D2E/DX2 ! ! D8 D(5,2,3,1) -117.8467 estimate D2E/DX2 ! ! D9 D(7,2,3,1) 117.8644 estimate D2E/DX2 ! ! D10 D(3,2,4,1) -0.0155 estimate D2E/DX2 ! ! D11 D(5,2,4,1) 115.5541 estimate D2E/DX2 ! ! D12 D(7,2,4,1) -115.5984 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 44 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.209369 1.970789 0.000089 2 13 0 -1.120476 -0.204486 0.000066 3 17 0 1.142824 -0.338878 0.000000 4 17 0 -1.030573 1.986821 -0.000425 5 17 0 -2.033961 -1.118584 1.829702 6 17 0 2.123362 2.884435 -1.829520 7 35 0 -2.095837 -1.180103 -1.951586 8 35 0 2.184181 2.946472 1.951981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.187475 0.000000 3 Cl 2.310625 2.267286 0.000000 4 Cl 2.240000 2.193151 3.183164 0.000000 5 Cl 4.838481 2.240000 3.748028 3.741617 0.000000 6 Cl 2.240000 4.838522 3.833842 3.754811 6.833550 7 Br 4.966038 2.390000 3.873663 3.869266 3.782294 8 Br 2.390000 4.965810 3.960831 3.881683 5.859382 6 7 8 6 Cl 0.000000 7 Br 5.859778 0.000000 8 Br 3.782499 7.112313 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 -1.514720 0.516543 0.015215 2 13 0 1.501761 -0.512143 -0.036197 3 17 0 0.048235 -0.015860 1.631602 4 17 0 0.000851 -0.000254 -1.551171 5 17 0 2.134128 -2.660890 -0.011742 6 17 0 -2.147145 2.665281 -0.008561 7 35 0 3.437195 0.889852 -0.011537 8 35 0 -3.449901 -0.885792 -0.009874 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6231953 0.2026947 0.1713351 General basis read from cards: (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 13 No pseudopotential on this center. 2 13 No pseudopotential on this center. 3 17 No pseudopotential on this center. 4 17 No pseudopotential on this center. 5 17 No pseudopotential on this center. 6 17 No pseudopotential on this center. 7 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 8 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 7 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 8 0 S 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 124 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 804.0442457212 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 691 LenP2D= 4136. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T NBF= 124 NBsUse= 124 1.00D-06 NBFU= 124 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess 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 of the initial guess is 1-A. 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. Keep R1 ints in memory in canonical form, NReq=37524096. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.39281419 A.U. after 12 cycles Convg = 0.9295D-08 -V/T = 2.0098 ********************************************************************** 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 -- -101.62315-101.61230-101.53622-101.53116 -56.18958 Alpha occ. eigenvalues -- -56.18202 -9.56055 -9.54792 -9.46765 -9.46266 Alpha occ. eigenvalues -- -7.31858 -7.31728 -7.31411 -7.30593 -7.30500 Alpha occ. eigenvalues -- -7.30160 -7.22794 -7.22287 -7.22264 -7.22230 Alpha occ. eigenvalues -- -7.21767 -7.21736 -4.27366 -4.26724 -2.82807 Alpha occ. eigenvalues -- -2.82663 -2.82521 -2.82157 -2.82025 -2.81877 Alpha occ. eigenvalues -- -0.94482 -0.91265 -0.82239 -0.81772 -0.77242 Alpha occ. eigenvalues -- -0.76768 -0.53695 -0.53416 -0.48706 -0.45507 Alpha occ. eigenvalues -- -0.43561 -0.42413 -0.42264 -0.40642 -0.37825 Alpha occ. eigenvalues -- -0.36679 -0.34589 -0.34336 -0.33929 -0.33848 Alpha occ. eigenvalues -- -0.32044 -0.31509 -0.31407 -0.30971 Alpha virt. eigenvalues -- -0.09465 -0.07509 -0.04779 -0.00632 0.00681 Alpha virt. eigenvalues -- 0.00868 0.01266 0.02222 0.07805 0.10889 Alpha virt. eigenvalues -- 0.12623 0.13166 0.13955 0.15641 0.17068 Alpha virt. eigenvalues -- 0.18014 0.26761 0.31573 0.31979 0.32985 Alpha virt. eigenvalues -- 0.34162 0.35660 0.36086 0.36418 0.39627 Alpha virt. eigenvalues -- 0.42930 0.43771 0.44796 0.47435 0.48136 Alpha virt. eigenvalues -- 0.48578 0.51360 0.51729 0.51986 0.53018 Alpha virt. eigenvalues -- 0.53553 0.53860 0.54950 0.58007 0.59814 Alpha virt. eigenvalues -- 0.59985 0.60177 0.61004 0.61311 0.63827 Alpha virt. eigenvalues -- 0.65070 0.68136 0.70828 0.78609 0.79157 Alpha virt. eigenvalues -- 0.80437 0.83169 0.85064 0.85687 0.86039 Alpha virt. eigenvalues -- 0.86524 0.86710 0.88370 0.92163 0.93000 Alpha virt. eigenvalues -- 0.93439 0.95066 1.04267 1.06417 1.08895 Alpha virt. eigenvalues -- 1.15565 1.17560 1.18561 19.07110 19.21980 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.334465 -0.068494 0.193406 0.203681 -0.005811 0.373646 2 Al -0.068494 11.343802 0.200012 0.218224 0.375159 -0.005769 3 Cl 0.193406 0.200012 16.840793 -0.056619 -0.013291 -0.010960 4 Cl 0.203681 0.218224 -0.056619 16.746672 -0.013040 -0.012625 5 Cl -0.005811 0.375159 -0.013291 -0.013040 16.941002 -0.000001 6 Cl 0.373646 -0.005769 -0.010960 -0.012625 -0.000001 16.931938 7 Br -0.005494 0.419675 -0.014568 -0.014378 -0.022882 0.000010 8 Br 0.417459 -0.005597 -0.012053 -0.013942 0.000010 -0.022864 7 8 1 Al -0.005494 0.417459 2 Al 0.419675 -0.005597 3 Cl -0.014568 -0.012053 4 Cl -0.014378 -0.013942 5 Cl -0.022882 0.000010 6 Cl 0.000010 -0.022864 7 Br 6.832750 -0.000001 8 Br -0.000001 6.822793 Mulliken atomic charges: 1 1 Al 0.557142 2 Al 0.522989 3 Cl -0.126720 4 Cl -0.057973 5 Cl -0.261147 6 Cl -0.253375 7 Br -0.195111 8 Br -0.185805 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.557142 2 Al 0.522989 3 Cl -0.126720 4 Cl -0.057973 5 Cl -0.261147 6 Cl -0.253375 7 Br -0.195111 8 Br -0.185805 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 2850.8081 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3599 Y= 0.0993 Z= -0.3153 Tot= 0.4886 Quadrupole moment (field-independent basis, Debye-Ang): XX= -125.8076 YY= -118.5386 ZZ= -101.8521 XY= 3.2928 XZ= -0.1848 YZ= 0.0836 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.4082 YY= -3.1391 ZZ= 13.5473 XY= 3.2928 XZ= -0.1848 YZ= 0.0836 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.5341 YYY= 1.1339 ZZZ= -1.9803 XYY= -1.1924 XXY= -0.1443 XXZ= 0.0246 XZZ= -0.3745 YZZ= 0.1021 YYZ= -0.2141 XYZ= -0.0965 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3576.5530 YYYY= -1468.2782 ZZZZ= -495.5677 XXXY= 238.9630 XXXZ= 1.8615 YYYX= 257.8888 YYYZ= -0.9488 ZZZX= -0.0380 ZZZY= -0.0157 XXYY= -844.9402 XXZZ= -644.3410 YYZZ= -325.6013 XXYZ= 0.3946 YYXZ= 0.8662 ZZXY= 65.9753 N-N= 8.040442457212D+02 E-N=-7.190231116431D+03 KE= 2.329575293978D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 691 LenP2D= 4136. 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 0.037921134 0.024763566 -0.007897409 2 13 -0.030241601 -0.046593110 0.007843035 3 17 0.004521057 0.003651704 0.000020830 4 17 -0.010282724 0.018605838 0.000006760 5 17 0.016746249 0.017787984 -0.024942523 6 17 -0.017754299 -0.017979047 0.025575139 7 35 0.011615215 0.012585435 0.016221200 8 35 -0.012525031 -0.012822370 -0.016827032 ------------------------------------------------------------------- Cartesian Forces: Max 0.046593110 RMS 0.019810233 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.035468834 RMS 0.011487520 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 --- 0.00810 0.08882 0.08882 0.09464 0.13780 Eigenvalues --- 0.13841 0.14381 0.14572 0.14606 0.15414 Eigenvalues --- 0.15824 0.15970 0.16611 0.17088 0.17088 Eigenvalues --- 0.18248 0.19933 0.25000 RFO step: Lambda=-2.64810275D-02 EMin= 8.09638948D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.741 Iteration 1 RMS(Cart)= 0.05441842 RMS(Int)= 0.00057687 Iteration 2 RMS(Cart)= 0.00100320 RMS(Int)= 0.00005281 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00005281 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.36645 -0.00355 0.00000 -0.01418 -0.01422 4.35223 R2 4.23299 0.00894 0.00000 0.03325 0.03325 4.26624 R3 4.23299 -0.03547 0.00000 -0.13313 -0.13313 4.09985 R4 4.51645 -0.02408 0.00000 -0.15474 -0.15474 4.36171 R5 4.28455 0.00323 0.00000 0.01314 0.01314 4.29769 R6 4.14445 0.01602 0.00000 0.05283 0.05287 4.19732 R7 4.23299 -0.03446 0.00000 -0.12936 -0.12936 4.10363 R8 4.51645 -0.02312 0.00000 -0.14856 -0.14856 4.36789 A1 1.54915 0.00424 0.00000 0.00801 0.00796 1.55711 A2 2.00361 -0.00523 0.00000 -0.01832 -0.01834 1.98527 A3 2.00407 -0.00456 0.00000 -0.01418 -0.01416 1.98991 A4 1.98768 -0.00458 0.00000 -0.01597 -0.01599 1.97169 A5 1.98791 -0.00377 0.00000 -0.01108 -0.01106 1.97686 A6 1.91148 0.01124 0.00000 0.04098 0.04102 1.95250 A7 1.58910 0.00104 0.00000 -0.00312 -0.00315 1.58595 A8 1.96376 -0.00247 0.00000 -0.00827 -0.00842 1.95533 A9 1.96401 -0.00177 0.00000 -0.00395 -0.00404 1.95997 A10 2.00936 -0.00523 0.00000 -0.01984 -0.01993 1.98943 A11 2.00911 -0.00443 0.00000 -0.01494 -0.01498 1.99413 A12 1.91133 0.01052 0.00000 0.04044 0.04044 1.95177 A13 1.54029 0.00047 0.00000 0.00805 0.00802 1.54831 A14 1.60464 -0.00574 0.00000 -0.01294 -0.01283 1.59181 D1 -0.00026 0.00001 0.00000 0.00015 0.00015 -0.00011 D2 -2.02237 0.00404 0.00000 0.01766 0.01761 -2.00475 D3 2.02220 -0.00299 0.00000 -0.01106 -0.01105 2.01115 D4 0.00027 -0.00001 0.00000 -0.00016 -0.00015 0.00011 D5 2.03697 -0.00468 0.00000 -0.01980 -0.01976 2.01721 D6 -2.03700 0.00375 0.00000 0.01392 0.01391 -2.02309 D7 0.00026 -0.00001 0.00000 -0.00015 -0.00015 0.00011 D8 -2.05681 0.00589 0.00000 0.02532 0.02526 -2.03155 D9 2.05712 -0.00485 0.00000 -0.01917 -0.01915 2.03798 D10 -0.00027 0.00001 0.00000 0.00016 0.00015 -0.00012 D11 2.01680 -0.00351 0.00000 -0.01569 -0.01556 2.00124 D12 -2.01757 0.00255 0.00000 0.00994 0.00986 -2.00771 Item Value Threshold Converged? Maximum Force 0.035469 0.000450 NO RMS Force 0.011488 0.000300 NO Maximum Displacement 0.113062 0.001800 NO RMS Displacement 0.054219 0.001200 NO Predicted change in Energy=-1.357227D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.212427 1.974245 0.003298 2 13 0 -1.121351 -0.215352 -0.002913 3 17 0 1.150093 -0.328012 0.000513 4 17 0 -1.044964 2.004460 -0.000453 5 17 0 -1.982120 -1.071013 1.797791 6 17 0 2.073565 2.827126 -1.796140 7 35 0 -2.041998 -1.131631 -1.914811 8 35 0 2.133237 2.886642 1.913022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.200139 0.000000 3 Cl 2.303102 2.274238 0.000000 4 Cl 2.257596 2.221127 3.202921 0.000000 5 Cl 4.764339 2.171547 3.686871 3.683813 0.000000 6 Cl 2.169549 4.762333 3.746419 3.691408 6.675358 7 Br 4.890489 2.311388 3.808374 3.807087 3.713580 8 Br 2.308118 4.887281 3.867592 3.813213 5.710734 6 7 8 6 Cl 0.000000 7 Br 5.711716 0.000000 8 Br 3.710119 6.944884 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 -1.519845 0.517526 0.012097 2 13 0 1.509016 -0.514594 -0.028145 3 17 0 0.033685 -0.011582 1.627916 4 17 0 0.000093 -0.000410 -1.574809 5 17 0 2.072828 -2.611571 -0.007619 6 17 0 -2.082495 2.612767 -0.006169 7 35 0 3.357697 0.872649 -0.006952 8 35 0 -3.365385 -0.868494 -0.006185 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6400139 0.2114827 0.1791825 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 124 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 814.3526797761 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 696 LenP2D= 4189. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T NBF= 124 NBsUse= 124 1.00D-06 NBFU= 124 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=37524096. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.40805261 A.U. after 11 cycles Convg = 0.5637D-08 -V/T = 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 696 LenP2D= 4189. 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 0.022326977 0.013713632 -0.009390878 2 13 -0.017865848 -0.028565889 0.009134469 3 17 0.003573185 0.002350269 0.000015233 4 17 -0.006957632 0.012442989 0.000004428 5 17 0.010626023 0.011386610 -0.014046125 6 17 -0.011249323 -0.011395957 0.014174445 7 35 0.005198493 0.005956032 0.004131988 8 35 -0.005651875 -0.005887686 -0.004023560 ------------------------------------------------------------------- Cartesian Forces: Max 0.028565889 RMS 0.011680596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.020704124 RMS 0.006759118 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= -1.52D-02 DEPred=-1.36D-02 R= 1.12D+00 SS= 1.41D+00 RLast= 3.04D-01 DXNew= 5.0454D-01 9.1167D-01 Trust test= 1.12D+00 RLast= 3.04D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00804 0.08874 0.09154 0.09791 0.11760 Eigenvalues --- 0.13799 0.13857 0.14388 0.14443 0.14549 Eigenvalues --- 0.15858 0.16160 0.16558 0.16943 0.17093 Eigenvalues --- 0.18221 0.19749 0.24741 RFO step: Lambda=-3.87951705D-03 EMin= 8.04029604D-03 Quartic linear search produced a step of 0.86556. Iteration 1 RMS(Cart)= 0.07007986 RMS(Int)= 0.00188530 Iteration 2 RMS(Cart)= 0.00238515 RMS(Int)= 0.00030290 Iteration 3 RMS(Cart)= 0.00000284 RMS(Int)= 0.00030289 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030289 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.35223 -0.00210 -0.01230 -0.00563 -0.01805 4.33418 R2 4.26624 0.00619 0.02878 0.02451 0.05326 4.31950 R3 4.09985 -0.02070 -0.11524 -0.05587 -0.17110 3.92875 R4 4.36171 -0.00791 -0.13393 0.07446 -0.05948 4.30223 R5 4.29769 0.00281 0.01137 0.01580 0.02720 4.32489 R6 4.19732 0.01092 0.04576 0.03745 0.08332 4.28064 R7 4.10363 -0.02035 -0.11197 -0.05676 -0.16872 3.93491 R8 4.36789 -0.00785 -0.12858 0.06637 -0.06221 4.30568 A1 1.55711 0.00262 0.00689 0.00090 0.00745 1.56456 A2 1.98527 -0.00442 -0.01587 -0.02235 -0.03846 1.94681 A3 1.98991 -0.00378 -0.01226 -0.01666 -0.02891 1.96100 A4 1.97169 -0.00376 -0.01384 -0.01840 -0.03252 1.93917 A5 1.97686 -0.00303 -0.00957 -0.01229 -0.02188 1.95498 A6 1.95250 0.00992 0.03550 0.05364 0.08937 2.04187 A7 1.58595 0.00038 -0.00272 -0.00736 -0.01026 1.57569 A8 1.95533 -0.00228 -0.00729 -0.01213 -0.02029 1.93504 A9 1.95997 -0.00162 -0.00350 -0.00645 -0.01046 1.94952 A10 1.98943 -0.00438 -0.01725 -0.02287 -0.04064 1.94879 A11 1.99413 -0.00367 -0.01297 -0.01697 -0.03018 1.96394 A12 1.95177 0.00929 0.03500 0.05172 0.08675 2.03851 A13 1.54831 0.00047 0.00694 0.00930 0.01633 1.56464 A14 1.59181 -0.00347 -0.01111 -0.00284 -0.01352 1.57829 D1 -0.00011 0.00000 0.00013 0.00004 0.00014 0.00003 D2 -2.00475 0.00375 0.01525 0.02422 0.03910 -1.96565 D3 2.01115 -0.00283 -0.00957 -0.01644 -0.02585 1.98530 D4 0.00011 0.00000 -0.00013 -0.00004 -0.00014 -0.00003 D5 2.01721 -0.00437 -0.01711 -0.02770 -0.04448 1.97273 D6 -2.02309 0.00352 0.01204 0.02034 0.03225 -1.99084 D7 0.00011 0.00000 -0.00013 -0.00004 -0.00014 -0.00003 D8 -2.03155 0.00514 0.02187 0.03116 0.05265 -1.97890 D9 2.03798 -0.00424 -0.01657 -0.02365 -0.04007 1.99791 D10 -0.00012 0.00000 0.00013 0.00004 0.00014 0.00003 D11 2.00124 -0.00333 -0.01347 -0.02222 -0.03493 1.96631 D12 -2.00771 0.00246 0.00853 0.01483 0.02291 -1.98480 Item Value Threshold Converged? Maximum Force 0.020704 0.000450 NO RMS Force 0.006759 0.000300 NO Maximum Displacement 0.185933 0.001800 NO RMS Displacement 0.069282 0.001200 NO Predicted change in Energy=-7.686314D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.220304 1.983397 0.002211 2 13 0 -1.125421 -0.237221 -0.002464 3 17 0 1.162073 -0.309415 0.000805 4 17 0 -1.065053 2.027191 -0.001010 5 17 0 -1.893787 -0.986632 1.781860 6 17 0 1.985892 2.728735 -1.781214 7 35 0 -1.992302 -1.086056 -1.931042 8 35 0 2.087184 2.826467 1.931163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.230106 0.000000 3 Cl 2.293551 2.288635 0.000000 4 Cl 2.285779 2.265216 3.227975 0.000000 5 Cl 4.656800 2.082262 3.601258 3.598410 0.000000 6 Cl 2.079004 4.652001 3.617268 3.601328 6.446034 7 Br 4.845600 2.278468 3.779588 3.778508 3.715539 8 Br 2.276644 4.842099 3.796824 3.782689 5.514540 6 7 8 6 Cl 0.000000 7 Br 5.513720 0.000000 8 Br 3.715045 6.845924 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 -1.516074 0.565918 0.006169 2 13 0 1.510152 -0.563324 -0.012716 3 17 0 0.009311 -0.002969 1.621703 4 17 0 0.001707 -0.000820 -1.606262 5 17 0 1.888938 -2.610813 -0.001629 6 17 0 -1.890657 2.610874 -0.003897 7 35 0 3.323022 0.816815 -0.000813 8 35 0 -3.325339 -0.815968 -0.001571 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6475762 0.2196775 0.1860352 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 124 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 825.3047286088 Hartrees. Warning! Br atom 7 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 One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T NBF= 124 NBsUse= 124 1.00D-06 NBFU= 124 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=37524068. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41518291 A.U. after 11 cycles Convg = 0.5783D-08 -V/T = 2.0096 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. 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 0.002790203 0.000709651 0.004297119 2 13 -0.002147097 -0.005801193 -0.003763868 3 17 0.001846019 -0.000148497 -0.000008670 4 17 -0.002526775 0.004808495 0.000006035 5 17 -0.000367504 -0.000034953 0.005239085 6 17 0.000496818 0.000351096 -0.005890539 7 35 0.001354426 0.001617281 -0.001207193 8 35 -0.001446091 -0.001501879 0.001328031 ------------------------------------------------------------------- Cartesian Forces: Max 0.005890539 RMS 0.002789799 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005360008 RMS 0.002288158 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 DE= -7.13D-03 DEPred=-7.69D-03 R= 9.28D-01 SS= 1.41D+00 RLast= 3.32D-01 DXNew= 8.4853D-01 9.9676D-01 Trust test= 9.28D-01 RLast= 3.32D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00796 0.08872 0.09229 0.10133 0.11490 Eigenvalues --- 0.13691 0.13792 0.14087 0.14187 0.14566 Eigenvalues --- 0.15966 0.16584 0.16740 0.17087 0.18142 Eigenvalues --- 0.19328 0.21114 0.24815 RFO step: Lambda=-1.04948814D-03 EMin= 7.95788496D-03 Quartic linear search produced a step of 0.04427. Iteration 1 RMS(Cart)= 0.02388909 RMS(Int)= 0.00025245 Iteration 2 RMS(Cart)= 0.00024272 RMS(Int)= 0.00005042 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.33418 0.00012 -0.00080 0.00025 -0.00057 4.33362 R2 4.31950 0.00220 0.00236 0.01587 0.01822 4.33772 R3 3.92875 0.00536 -0.00757 0.02292 0.01534 3.94409 R4 4.30223 0.00002 -0.00263 -0.00746 -0.01009 4.29214 R5 4.32489 0.00150 0.00120 0.01091 0.01212 4.33701 R6 4.28064 0.00422 0.00369 0.02655 0.03025 4.31089 R7 3.93491 0.00464 -0.00747 0.01875 0.01128 3.94619 R8 4.30568 -0.00009 -0.00275 -0.00854 -0.01130 4.29438 A1 1.56456 0.00109 0.00033 0.00200 0.00227 1.56683 A2 1.94681 -0.00186 -0.00170 -0.01111 -0.01283 1.93398 A3 1.96100 -0.00205 -0.00128 -0.01299 -0.01430 1.94670 A4 1.93917 -0.00156 -0.00144 -0.00899 -0.01046 1.92872 A5 1.95498 -0.00180 -0.00097 -0.01133 -0.01234 1.94264 A6 2.04187 0.00492 0.00396 0.03293 0.03692 2.07879 A7 1.57569 0.00031 -0.00045 -0.00297 -0.00346 1.57223 A8 1.93504 -0.00115 -0.00090 -0.00582 -0.00683 1.92821 A9 1.94952 -0.00135 -0.00046 -0.00783 -0.00841 1.94111 A10 1.94879 -0.00186 -0.00180 -0.01203 -0.01390 1.93490 A11 1.96394 -0.00208 -0.00134 -0.01419 -0.01560 1.94835 A12 2.03851 0.00481 0.00384 0.03282 0.03667 2.07518 A13 1.56464 -0.00014 0.00072 0.00413 0.00488 1.56952 A14 1.57829 -0.00126 -0.00060 -0.00315 -0.00369 1.57460 D1 0.00003 0.00000 0.00001 -0.00039 -0.00039 -0.00036 D2 -1.96565 0.00152 0.00173 0.01028 0.01196 -1.95369 D3 1.98530 -0.00185 -0.00114 -0.01417 -0.01527 1.97003 D4 -0.00003 0.00000 -0.00001 0.00040 0.00039 0.00036 D5 1.97273 -0.00180 -0.00197 -0.01222 -0.01415 1.95858 D6 -1.99084 0.00207 0.00143 0.01568 0.01706 -1.97378 D7 -0.00003 0.00000 -0.00001 0.00040 0.00039 0.00036 D8 -1.97890 0.00208 0.00233 0.01567 0.01795 -1.96095 D9 1.99791 -0.00239 -0.00177 -0.01787 -0.01958 1.97832 D10 0.00003 0.00000 0.00001 -0.00040 -0.00039 -0.00036 D11 1.96631 -0.00144 -0.00155 -0.01008 -0.01153 1.95477 D12 -1.98480 0.00173 0.00101 0.01222 0.01313 -1.97168 Item Value Threshold Converged? Maximum Force 0.005360 0.000450 NO RMS Force 0.002288 0.000300 NO Maximum Displacement 0.050381 0.001800 NO RMS Displacement 0.023878 0.001200 NO Predicted change in Energy=-5.506273D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.223444 1.987157 0.001120 2 13 0 -1.127294 -0.245970 -0.001122 3 17 0 1.166986 -0.305400 0.000572 4 17 0 -1.071488 2.034573 -0.001404 5 17 0 -1.878243 -0.971231 1.807411 6 17 0 1.971718 2.710834 -1.807875 7 35 0 -1.969747 -1.063585 -1.946883 8 35 0 2.063513 2.800086 1.948489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.242349 0.000000 3 Cl 2.293252 2.295049 0.000000 4 Cl 2.295423 2.281226 3.238247 0.000000 5 Cl 4.651366 2.088233 3.602973 3.599656 0.000000 6 Cl 2.087124 4.648755 3.607734 3.603022 6.438175 7 Br 4.826822 2.272490 3.769153 3.767007 3.756545 8 Br 2.271302 4.822933 3.773882 3.770454 5.457121 6 7 8 6 Cl 0.000000 7 Br 5.459003 0.000000 8 Br 3.758545 6.809483 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 -1.514933 0.583575 0.004334 2 13 0 1.510824 -0.581543 -0.006638 3 17 0 0.002189 0.000288 1.622087 4 17 0 0.002190 -0.000634 -1.616160 5 17 0 1.833767 -2.644644 0.000029 6 17 0 -1.834885 2.646016 -0.003037 7 35 0 3.306518 0.811168 0.000237 8 35 0 -3.306576 -0.812420 -0.000799 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6363612 0.2227548 0.1874384 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 124 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 824.3988032754 Hartrees. Warning! Br atom 7 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 One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4232. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T NBF= 124 NBsUse= 124 1.00D-06 NBFU= 124 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=37524068. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41598672 A.U. after 10 cycles Convg = 0.7701D-08 -V/T = 2.0096 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4232. 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 0.000693367 0.000325675 0.001058788 2 13 -0.000709924 -0.002384660 -0.001016079 3 17 0.000910407 -0.000504867 -0.000001320 4 17 -0.000974382 0.002371621 0.000002052 5 17 -0.000005482 0.000099654 0.002618252 6 17 0.000059232 -0.000000558 -0.002743508 7 35 0.000389028 0.000479546 -0.001510651 8 35 -0.000362246 -0.000386410 0.001592465 ------------------------------------------------------------------- Cartesian Forces: Max 0.002743508 RMS 0.001232613 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002644659 RMS 0.001187943 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 2 3 4 DE= -8.04D-04 DEPred=-5.51D-04 R= 1.46D+00 SS= 1.41D+00 RLast= 8.84D-02 DXNew= 1.4270D+00 2.6516D-01 Trust test= 1.46D+00 RLast= 8.84D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00793 0.06093 0.08884 0.10304 0.12106 Eigenvalues --- 0.13655 0.13741 0.13982 0.14073 0.14602 Eigenvalues --- 0.16007 0.16747 0.16852 0.17037 0.17128 Eigenvalues --- 0.18205 0.19444 0.23917 RFO step: Lambda=-8.78162860D-05 EMin= 7.93389199D-03 Quartic linear search produced a step of 0.95084. Iteration 1 RMS(Cart)= 0.02683844 RMS(Int)= 0.00030392 Iteration 2 RMS(Cart)= 0.00030419 RMS(Int)= 0.00007608 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007608 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.33362 0.00032 -0.00054 0.00304 0.00248 4.33610 R2 4.33772 0.00070 0.01733 -0.00219 0.01513 4.35285 R3 3.94409 0.00240 0.01459 -0.00403 0.01056 3.95465 R4 4.29214 0.00110 -0.00960 0.01675 0.00715 4.29929 R5 4.33701 0.00061 0.01153 -0.00044 0.01110 4.34811 R6 4.31089 0.00197 0.02877 0.00249 0.03127 4.34217 R7 3.94619 0.00223 0.01073 -0.00208 0.00865 3.95484 R8 4.29438 0.00098 -0.01074 0.01566 0.00492 4.29930 A1 1.56683 0.00078 0.00216 0.00207 0.00415 1.57099 A2 1.93398 -0.00102 -0.01220 -0.00226 -0.01449 1.91948 A3 1.94670 -0.00108 -0.01360 -0.00157 -0.01522 1.93149 A4 1.92872 -0.00090 -0.00994 -0.00236 -0.01233 1.91638 A5 1.94264 -0.00098 -0.01173 -0.00177 -0.01356 1.92908 A6 2.07879 0.00259 0.03510 0.00486 0.04003 2.11881 A7 1.57223 0.00043 -0.00329 0.00181 -0.00154 1.57068 A8 1.92821 -0.00080 -0.00649 -0.00310 -0.00974 1.91848 A9 1.94111 -0.00085 -0.00799 -0.00235 -0.01053 1.93059 A10 1.93490 -0.00102 -0.01321 -0.00222 -0.01552 1.91938 A11 1.94835 -0.00110 -0.01483 -0.00168 -0.01664 1.93171 A12 2.07518 0.00264 0.03487 0.00609 0.04098 2.11616 A13 1.56952 -0.00040 0.00464 -0.00220 0.00248 1.57200 A14 1.57460 -0.00081 -0.00350 -0.00168 -0.00509 1.56951 D1 -0.00036 0.00000 -0.00037 0.00024 -0.00013 -0.00049 D2 -1.95369 0.00080 0.01137 0.00228 0.01359 -1.94010 D3 1.97003 -0.00091 -0.01452 -0.00105 -0.01548 1.95455 D4 0.00036 0.00000 0.00037 -0.00024 0.00013 0.00049 D5 1.95858 -0.00092 -0.01345 -0.00220 -0.01559 1.94299 D6 -1.97378 0.00100 0.01622 0.00087 0.01701 -1.95678 D7 0.00036 0.00000 0.00037 -0.00024 0.00013 0.00049 D8 -1.96095 0.00105 0.01706 0.00190 0.01888 -1.94207 D9 1.97832 -0.00116 -0.01862 -0.00170 -0.02022 1.95811 D10 -0.00036 0.00000 -0.00037 0.00024 -0.00013 -0.00049 D11 1.95477 -0.00085 -0.01096 -0.00271 -0.01354 1.94124 D12 -1.97168 0.00093 0.01248 0.00231 0.01462 -1.95706 Item Value Threshold Converged? Maximum Force 0.002645 0.000450 NO RMS Force 0.001188 0.000300 NO Maximum Displacement 0.051857 0.001800 NO RMS Displacement 0.026891 0.001200 NO Predicted change in Energy=-2.889032D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.225031 1.989913 -0.000709 2 13 0 -1.128359 -0.253639 0.000685 3 17 0 1.172009 -0.304041 0.000493 4 17 0 -1.077771 2.043578 -0.001643 5 17 0 -1.856711 -0.950741 1.834645 6 17 0 1.951127 2.687368 -1.835316 7 35 0 -1.946981 -1.041206 -1.970518 8 35 0 2.040545 2.775234 1.972671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.251457 0.000000 3 Cl 2.294567 2.300921 0.000000 4 Cl 2.303427 2.297775 3.251589 0.000000 5 Cl 4.638221 2.092810 3.599372 3.597868 0.000000 6 Cl 2.092712 4.637203 3.595239 3.598755 6.419040 7 Br 4.809313 2.275093 3.762499 3.761368 3.807309 8 Br 2.275088 4.806741 3.758428 3.762597 5.393565 6 7 8 6 Cl 0.000000 7 Br 5.395904 0.000000 8 Br 3.810051 6.783386 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 -1.508666 0.608156 0.002652 2 13 0 1.507201 -0.606960 -0.001216 3 17 0 -0.002777 0.002369 1.624490 4 17 0 0.001271 0.000054 -1.627095 5 17 0 1.757857 -2.684704 0.001134 6 17 0 -1.757795 2.685981 -0.001512 7 35 0 3.296911 0.797668 0.000928 8 35 0 -3.295666 -0.799909 -0.000013 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6247675 0.2256606 0.1886629 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 124 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 823.6201528357 Hartrees. Warning! Br atom 7 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 One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T NBF= 124 NBsUse= 124 1.00D-06 NBFU= 124 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=37524068. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41628973 A.U. after 10 cycles Convg = 0.8677D-08 -V/T = 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. 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 -0.000740431 0.000208750 0.000345657 2 13 0.000212472 0.000309499 -0.000332323 3 17 -0.000062448 -0.000520786 0.000006860 4 17 0.000424406 -0.000047004 0.000007273 5 17 0.000006729 -0.000046427 0.000327394 6 17 0.000092359 0.000075152 -0.000311842 7 35 0.000154750 0.000107861 0.000043718 8 35 -0.000087837 -0.000087044 -0.000086736 ------------------------------------------------------------------- Cartesian Forces: Max 0.000740431 RMS 0.000266250 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000556980 RMS 0.000203657 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 5 DE= -3.03D-04 DEPred=-2.89D-04 R= 1.05D+00 SS= 1.41D+00 RLast= 9.25D-02 DXNew= 1.4270D+00 2.7741D-01 Trust test= 1.05D+00 RLast= 9.25D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00791 0.05881 0.08884 0.10473 0.12104 Eigenvalues --- 0.13637 0.13712 0.13888 0.13967 0.14553 Eigenvalues --- 0.15680 0.16057 0.16944 0.17078 0.17216 Eigenvalues --- 0.18244 0.19487 0.23853 RFO step: Lambda=-7.46642204D-06 EMin= 7.91266519D-03 Quartic linear search produced a step of 0.03812. Iteration 1 RMS(Cart)= 0.00245524 RMS(Int)= 0.00000170 Iteration 2 RMS(Cart)= 0.00000126 RMS(Int)= 0.00000129 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000129 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.33610 0.00032 0.00009 0.00213 0.00222 4.33833 R2 4.35285 -0.00056 0.00058 -0.00356 -0.00299 4.34986 R3 3.95465 0.00033 0.00040 0.00192 0.00232 3.95697 R4 4.29929 -0.00013 0.00027 -0.00165 -0.00138 4.29792 R5 4.34811 -0.00023 0.00042 -0.00166 -0.00123 4.34688 R6 4.34217 -0.00017 0.00119 -0.00122 -0.00003 4.34214 R7 3.95484 0.00030 0.00033 0.00176 0.00209 3.95693 R8 4.29930 -0.00013 0.00019 -0.00156 -0.00137 4.29793 A1 1.57099 0.00030 0.00016 0.00109 0.00125 1.57224 A2 1.91948 -0.00008 -0.00055 -0.00010 -0.00065 1.91884 A3 1.93149 -0.00012 -0.00058 -0.00040 -0.00098 1.93051 A4 1.91638 -0.00006 -0.00047 0.00008 -0.00039 1.91600 A5 1.92908 -0.00011 -0.00052 -0.00038 -0.00090 1.92818 A6 2.11881 0.00012 0.00153 -0.00001 0.00152 2.12033 A7 1.57068 0.00034 -0.00006 0.00142 0.00136 1.57205 A8 1.91848 -0.00019 -0.00037 -0.00085 -0.00123 1.91725 A9 1.93059 -0.00021 -0.00040 -0.00106 -0.00147 1.92912 A10 1.91938 -0.00009 -0.00059 0.00003 -0.00056 1.91881 A11 1.93171 -0.00012 -0.00063 -0.00034 -0.00097 1.93074 A12 2.11616 0.00028 0.00156 0.00089 0.00245 2.11861 A13 1.57200 -0.00041 0.00009 -0.00186 -0.00177 1.57023 A14 1.56951 -0.00023 -0.00019 -0.00065 -0.00084 1.56867 D1 -0.00049 0.00000 0.00000 0.00013 0.00013 -0.00036 D2 -1.94010 -0.00004 0.00052 -0.00037 0.00015 -1.93995 D3 1.95455 -0.00001 -0.00059 0.00011 -0.00048 1.95407 D4 0.00049 0.00000 0.00000 -0.00013 -0.00013 0.00036 D5 1.94299 0.00001 -0.00059 0.00020 -0.00040 1.94259 D6 -1.95678 0.00002 0.00065 -0.00009 0.00056 -1.95622 D7 0.00049 0.00000 0.00000 -0.00013 -0.00013 0.00036 D8 -1.94207 -0.00002 0.00072 -0.00060 0.00012 -1.94195 D9 1.95811 -0.00003 -0.00077 -0.00008 -0.00085 1.95725 D10 -0.00049 0.00000 0.00000 0.00013 0.00013 -0.00036 D11 1.94124 -0.00008 -0.00052 -0.00022 -0.00074 1.94050 D12 -1.95706 0.00012 0.00056 0.00075 0.00130 -1.95576 Item Value Threshold Converged? Maximum Force 0.000557 0.000450 NO RMS Force 0.000204 0.000300 YES Maximum Displacement 0.005979 0.001800 NO RMS Displacement 0.002456 0.001200 NO Predicted change in Energy=-4.137365D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.223604 1.989292 -0.000834 2 13 0 -1.127693 -0.252827 0.000840 3 17 0 1.171963 -0.305871 0.000651 4 17 0 -1.077582 2.044386 -0.001477 5 17 0 -1.854822 -0.949380 1.836754 6 17 0 1.949558 2.686100 -1.837144 7 35 0 -1.943817 -1.038277 -1.971409 8 35 0 2.037677 2.773042 1.972927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.248953 0.000000 3 Cl 2.295744 2.300268 0.000000 4 Cl 2.301845 2.297761 3.253331 0.000000 5 Cl 4.635648 2.093916 3.598168 3.598032 0.000000 6 Cl 2.093940 4.635186 3.596392 3.597923 6.417753 7 Br 4.804362 2.274369 3.759458 3.759495 3.810239 8 Br 2.274360 4.802559 3.757530 3.759528 5.387627 6 7 8 6 Cl 0.000000 7 Br 5.389562 0.000000 8 Br 3.812082 6.777627 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 -1.506728 0.608815 0.002461 2 13 0 1.505753 -0.607999 -0.001648 3 17 0 -0.001326 0.001386 1.625802 4 17 0 0.000373 0.000316 -1.627529 5 17 0 1.752871 -2.687281 0.000786 6 17 0 -1.753073 2.688211 -0.000970 7 35 0 3.293930 0.797409 0.000639 8 35 0 -3.293007 -0.798990 -0.000013 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6239899 0.2260847 0.1889161 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 124 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 823.6960090027 Hartrees. Warning! Br atom 7 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 One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T NBF= 124 NBsUse= 124 1.00D-06 NBFU= 124 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. Keep R1 ints in memory in canonical form, NReq=37524068. SCF Done: E(RB3LYP) = -2352.41629548 A.U. after 7 cycles Convg = 0.7036D-08 -V/T = 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. 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 -0.000485161 0.000167896 -0.000112115 2 13 0.000163425 0.000159031 0.000097342 3 17 -0.000067698 -0.000280269 0.000001606 4 17 0.000296649 -0.000074599 0.000004989 5 17 0.000065245 0.000055521 -0.000017667 6 17 -0.000014570 -0.000044554 0.000052760 7 35 0.000017090 0.000013558 -0.000072396 8 35 0.000025019 0.000003415 0.000045482 ------------------------------------------------------------------- Cartesian Forces: Max 0.000485161 RMS 0.000149359 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000372169 RMS 0.000108244 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 -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 DE= -5.75D-06 DEPred=-4.14D-06 R= 1.39D+00 SS= 1.41D+00 RLast= 7.45D-03 DXNew= 1.4270D+00 2.2351D-02 Trust test= 1.39D+00 RLast= 7.45D-03 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00791 0.05653 0.08874 0.09090 0.10544 Eigenvalues --- 0.12889 0.13695 0.13803 0.13912 0.14076 Eigenvalues --- 0.14916 0.16109 0.16947 0.17082 0.18062 Eigenvalues --- 0.19357 0.20392 0.21480 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-1.24121842D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.57693 -0.57693 Iteration 1 RMS(Cart)= 0.00213137 RMS(Int)= 0.00000088 Iteration 2 RMS(Cart)= 0.00000095 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.33833 0.00018 0.00128 0.00111 0.00239 4.34072 R2 4.34986 -0.00037 -0.00172 -0.00226 -0.00399 4.34587 R3 3.95697 -0.00007 0.00134 -0.00113 0.00021 3.95718 R4 4.29792 0.00005 -0.00079 0.00102 0.00023 4.29815 R5 4.34688 -0.00017 -0.00071 -0.00112 -0.00183 4.34505 R6 4.34214 -0.00013 -0.00002 -0.00060 -0.00062 4.34152 R7 3.95693 -0.00006 0.00121 -0.00102 0.00019 3.95712 R8 4.29793 0.00005 -0.00079 0.00106 0.00027 4.29821 A1 1.57224 0.00016 0.00072 0.00057 0.00130 1.57353 A2 1.91884 -0.00006 -0.00037 -0.00042 -0.00080 1.91804 A3 1.93051 -0.00006 -0.00056 -0.00030 -0.00087 1.92964 A4 1.91600 0.00000 -0.00022 0.00023 0.00000 1.91600 A5 1.92818 -0.00002 -0.00052 0.00021 -0.00030 1.92788 A6 2.12033 0.00002 0.00088 -0.00010 0.00077 2.12110 A7 1.57205 0.00018 0.00079 0.00070 0.00149 1.57354 A8 1.91725 -0.00008 -0.00071 -0.00027 -0.00098 1.91627 A9 1.92912 -0.00008 -0.00085 -0.00017 -0.00102 1.92810 A10 1.91881 -0.00007 -0.00033 -0.00039 -0.00072 1.91810 A11 1.93074 -0.00007 -0.00056 -0.00035 -0.00091 1.92983 A12 2.11861 0.00012 0.00141 0.00051 0.00192 2.12053 A13 1.57023 -0.00023 -0.00102 -0.00097 -0.00199 1.56824 A14 1.56867 -0.00011 -0.00049 -0.00031 -0.00080 1.56787 D1 -0.00036 0.00000 0.00007 0.00012 0.00020 -0.00016 D2 -1.93995 -0.00005 0.00009 -0.00028 -0.00020 -1.94015 D3 1.95407 0.00004 -0.00028 0.00054 0.00026 1.95433 D4 0.00036 0.00000 -0.00007 -0.00012 -0.00020 0.00016 D5 1.94259 -0.00001 -0.00023 -0.00032 -0.00055 1.94204 D6 -1.95622 0.00000 0.00032 -0.00006 0.00026 -1.95596 D7 0.00036 0.00000 -0.00007 -0.00012 -0.00020 0.00016 D8 -1.94195 0.00001 0.00007 0.00006 0.00013 -1.94182 D9 1.95725 -0.00002 -0.00049 -0.00024 -0.00073 1.95652 D10 -0.00036 0.00000 0.00007 0.00012 0.00020 -0.00016 D11 1.94050 -0.00002 -0.00042 0.00005 -0.00038 1.94013 D12 -1.95576 0.00002 0.00075 0.00008 0.00083 -1.95493 Item Value Threshold Converged? Maximum Force 0.000372 0.000450 YES RMS Force 0.000108 0.000300 YES Maximum Displacement 0.004544 0.001800 NO RMS Displacement 0.002132 0.001200 NO Predicted change in Energy=-1.998391D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.221686 1.988771 -0.000974 2 13 0 -1.126661 -0.252062 0.001011 3 17 0 1.171966 -0.307700 0.000886 4 17 0 -1.077365 2.044841 -0.001226 5 17 0 -1.852734 -0.947577 1.837851 6 17 0 1.947659 2.684350 -1.837869 7 35 0 -1.941487 -1.035872 -1.972591 8 35 0 2.035827 2.771714 1.973219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245931 0.000000 3 Cl 2.297010 2.299300 0.000000 4 Cl 2.299735 2.297433 3.254834 0.000000 5 Cl 4.632005 2.094016 3.596205 3.596938 0.000000 6 Cl 2.094052 4.632002 3.596538 3.596248 6.414421 7 Br 4.800146 2.274512 3.757451 3.758162 3.812499 8 Br 2.274481 4.799391 3.757546 3.757492 5.382597 6 7 8 6 Cl 0.000000 7 Br 5.383648 0.000000 8 Br 3.813109 6.773933 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 -1.504407 0.609543 0.001797 2 13 0 1.504029 -0.609215 -0.001714 3 17 0 0.000026 0.000327 1.627156 4 17 0 -0.000256 0.000348 -1.627678 5 17 0 1.747500 -2.689027 0.000381 6 17 0 -1.747833 2.689397 -0.000412 7 35 0 3.292094 0.796568 0.000281 8 35 0 -3.291680 -0.797197 -0.000043 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6236387 0.2263990 0.1891273 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 124 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 823.8936860369 Hartrees. Warning! Br atom 7 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 One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T NBF= 124 NBsUse= 124 1.00D-06 NBFU= 124 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. Keep R1 ints in memory in canonical form, NReq=37524068. SCF Done: E(RB3LYP) = -2352.41629799 A.U. after 7 cycles Convg = 0.4720D-08 -V/T = 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. 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 -0.000176814 0.000092884 -0.000109040 2 13 0.000095757 -0.000029455 0.000092242 3 17 -0.000055709 -0.000046625 -0.000002440 4 17 0.000116671 -0.000030539 0.000002319 5 17 0.000014607 0.000043629 -0.000069782 6 17 -0.000007139 -0.000041124 0.000090830 7 35 -0.000025975 0.000001777 -0.000017277 8 35 0.000038602 0.000009453 0.000013149 ------------------------------------------------------------------- Cartesian Forces: Max 0.000176814 RMS 0.000067659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000128664 RMS 0.000042278 Search for a local minimum. Step number 7 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 DE= -2.51D-06 DEPred=-2.00D-06 R= 1.26D+00 SS= 1.41D+00 RLast= 6.72D-03 DXNew= 1.4270D+00 2.0160D-02 Trust test= 1.26D+00 RLast= 6.72D-03 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00791 0.05678 0.06800 0.08885 0.10493 Eigenvalues --- 0.13065 0.13713 0.13849 0.13936 0.14545 Eigenvalues --- 0.14967 0.16133 0.16940 0.17074 0.18102 Eigenvalues --- 0.18706 0.19471 0.22581 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-1.82341785D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.50095 -0.75825 0.25730 Iteration 1 RMS(Cart)= 0.00049645 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.34072 0.00005 0.00063 0.00024 0.00087 4.34159 R2 4.34587 -0.00013 -0.00123 -0.00060 -0.00183 4.34404 R3 3.95718 -0.00010 -0.00049 0.00002 -0.00047 3.95672 R4 4.29815 0.00003 0.00047 -0.00021 0.00026 4.29840 R5 4.34505 -0.00007 -0.00060 -0.00041 -0.00101 4.34404 R6 4.34152 -0.00002 -0.00030 -0.00010 -0.00041 4.34111 R7 3.95712 -0.00008 -0.00044 0.00007 -0.00037 3.95675 R8 4.29821 0.00003 0.00049 -0.00029 0.00020 4.29841 A1 1.57353 0.00001 0.00033 -0.00007 0.00026 1.57379 A2 1.91804 -0.00003 -0.00023 -0.00008 -0.00031 1.91772 A3 1.92964 -0.00002 -0.00018 -0.00007 -0.00026 1.92939 A4 1.91600 0.00004 0.00010 0.00040 0.00050 1.91650 A5 1.92788 0.00004 0.00008 0.00035 0.00043 1.92831 A6 2.12110 -0.00004 0.00000 -0.00042 -0.00042 2.12068 A7 1.57354 0.00001 0.00040 -0.00003 0.00036 1.57390 A8 1.91627 0.00003 -0.00018 0.00035 0.00018 1.91645 A9 1.92810 0.00003 -0.00013 0.00030 0.00017 1.92827 A10 1.91810 -0.00003 -0.00021 -0.00011 -0.00032 1.91778 A11 1.92983 -0.00003 -0.00020 -0.00014 -0.00034 1.92949 A12 2.12053 0.00000 0.00033 -0.00029 0.00004 2.12057 A13 1.56824 -0.00002 -0.00054 -0.00001 -0.00055 1.56769 A14 1.56787 0.00000 -0.00018 0.00011 -0.00007 1.56780 D1 -0.00016 0.00000 0.00007 0.00003 0.00009 -0.00007 D2 -1.94015 -0.00005 -0.00014 -0.00037 -0.00050 -1.94065 D3 1.95433 0.00005 0.00025 0.00037 0.00062 1.95495 D4 0.00016 0.00000 -0.00007 -0.00003 -0.00009 0.00007 D5 1.94204 -0.00002 -0.00017 -0.00008 -0.00026 1.94179 D6 -1.95596 0.00001 -0.00001 0.00003 0.00001 -1.95595 D7 0.00016 0.00000 -0.00007 -0.00003 -0.00009 0.00007 D8 -1.94182 0.00003 0.00003 0.00005 0.00008 -1.94174 D9 1.95652 -0.00002 -0.00015 -0.00014 -0.00029 1.95623 D10 -0.00016 0.00000 0.00007 0.00003 0.00009 -0.00007 D11 1.94013 0.00003 0.00000 0.00038 0.00038 1.94050 D12 -1.95493 -0.00003 0.00008 -0.00026 -0.00018 -1.95511 Item Value Threshold Converged? Maximum Force 0.000129 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.001681 0.001800 YES RMS Displacement 0.000497 0.001200 YES Predicted change in Energy=-2.854912D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.297 -DE/DX = 0.0 ! ! R2 R(1,4) 2.2997 -DE/DX = -0.0001 ! ! R3 R(1,6) 2.0941 -DE/DX = -0.0001 ! ! R4 R(1,8) 2.2745 -DE/DX = 0.0 ! ! R5 R(2,3) 2.2993 -DE/DX = -0.0001 ! ! R6 R(2,4) 2.2974 -DE/DX = 0.0 ! ! R7 R(2,5) 2.094 -DE/DX = -0.0001 ! ! R8 R(2,7) 2.2745 -DE/DX = 0.0 ! ! A1 A(3,1,4) 90.1568 -DE/DX = 0.0 ! ! A2 A(3,1,6) 109.8955 -DE/DX = 0.0 ! ! A3 A(3,1,8) 110.5604 -DE/DX = 0.0 ! ! A4 A(4,1,6) 109.7785 -DE/DX = 0.0 ! ! A5 A(4,1,8) 110.4593 -DE/DX = 0.0 ! ! A6 A(6,1,8) 121.5302 -DE/DX = 0.0 ! ! A7 A(3,2,4) 90.1571 -DE/DX = 0.0 ! ! A8 A(3,2,5) 109.7944 -DE/DX = 0.0 ! ! A9 A(3,2,7) 110.4721 -DE/DX = 0.0 ! ! A10 A(4,2,5) 109.8989 -DE/DX = 0.0 ! ! A11 A(4,2,7) 110.571 -DE/DX = 0.0 ! ! A12 A(5,2,7) 121.4976 -DE/DX = 0.0 ! ! A13 A(1,3,2) 89.8537 -DE/DX = 0.0 ! ! A14 A(1,4,2) 89.8324 -DE/DX = 0.0 ! ! D1 D(4,1,3,2) -0.0094 -DE/DX = 0.0 ! ! D2 D(6,1,3,2) -111.1622 -DE/DX = 0.0 ! ! D3 D(8,1,3,2) 111.9747 -DE/DX = 0.0 ! ! D4 D(3,1,4,2) 0.0094 -DE/DX = 0.0 ! ! D5 D(6,1,4,2) 111.2709 -DE/DX = 0.0 ! ! D6 D(8,1,4,2) -112.0681 -DE/DX = 0.0 ! ! D7 D(4,2,3,1) 0.0094 -DE/DX = 0.0 ! ! D8 D(5,2,3,1) -111.2581 -DE/DX = 0.0 ! ! D9 D(7,2,3,1) 112.1005 -DE/DX = 0.0 ! ! D10 D(3,2,4,1) -0.0094 -DE/DX = 0.0 ! ! D11 D(5,2,4,1) 111.161 -DE/DX = 0.0 ! ! D12 D(7,2,4,1) -112.0091 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.221686 1.988771 -0.000974 2 13 0 -1.126661 -0.252062 0.001011 3 17 0 1.171966 -0.307700 0.000886 4 17 0 -1.077365 2.044841 -0.001226 5 17 0 -1.852734 -0.947577 1.837851 6 17 0 1.947659 2.684350 -1.837869 7 35 0 -1.941487 -1.035872 -1.972591 8 35 0 2.035827 2.771714 1.973219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245931 0.000000 3 Cl 2.297010 2.299300 0.000000 4 Cl 2.299735 2.297433 3.254834 0.000000 5 Cl 4.632005 2.094016 3.596205 3.596938 0.000000 6 Cl 2.094052 4.632002 3.596538 3.596248 6.414421 7 Br 4.800146 2.274512 3.757451 3.758162 3.812499 8 Br 2.274481 4.799391 3.757546 3.757492 5.382597 6 7 8 6 Cl 0.000000 7 Br 5.383648 0.000000 8 Br 3.813109 6.773933 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 -1.504407 0.609543 0.001797 2 13 0 1.504029 -0.609215 -0.001714 3 17 0 0.000026 0.000327 1.627156 4 17 0 -0.000256 0.000348 -1.627678 5 17 0 1.747500 -2.689027 0.000381 6 17 0 -1.747833 2.689397 -0.000412 7 35 0 3.292094 0.796568 0.000281 8 35 0 -3.291680 -0.797197 -0.000043 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6236387 0.2263990 0.1891273 ********************************************************************** 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 -- -101.59183-101.59177-101.53722-101.53720 -56.16350 Alpha occ. eigenvalues -- -56.16348 -9.52755 -9.52746 -9.47098 -9.47095 Alpha occ. eigenvalues -- -7.28554 -7.28546 -7.28466 -7.28459 -7.28122 Alpha occ. eigenvalues -- -7.28114 -7.23060 -7.23058 -7.22594 -7.22592 Alpha occ. eigenvalues -- -7.22572 -7.22570 -4.25133 -4.25131 -2.80532 Alpha occ. eigenvalues -- -2.80531 -2.80453 -2.80450 -2.80282 -2.80280 Alpha occ. eigenvalues -- -0.91061 -0.88772 -0.83725 -0.83551 -0.78035 Alpha occ. eigenvalues -- -0.77934 -0.51119 -0.50841 -0.46388 -0.43347 Alpha occ. eigenvalues -- -0.42996 -0.41232 -0.40891 -0.40137 -0.38861 Alpha occ. eigenvalues -- -0.37180 -0.35661 -0.35270 -0.34930 -0.34822 Alpha occ. eigenvalues -- -0.32587 -0.32056 -0.32039 -0.31848 Alpha virt. eigenvalues -- -0.06390 -0.04773 -0.03210 0.01403 0.01969 Alpha virt. eigenvalues -- 0.02801 0.03037 0.05058 0.08427 0.11546 Alpha virt. eigenvalues -- 0.13241 0.14618 0.15182 0.16959 0.18323 Alpha virt. eigenvalues -- 0.19616 0.27906 0.32945 0.33016 0.33250 Alpha virt. eigenvalues -- 0.33678 0.35197 0.37256 0.37429 0.37832 Alpha virt. eigenvalues -- 0.41234 0.43375 0.44139 0.47426 0.47872 Alpha virt. eigenvalues -- 0.49371 0.52522 0.53260 0.53313 0.53586 Alpha virt. eigenvalues -- 0.54343 0.55211 0.55373 0.58851 0.61788 Alpha virt. eigenvalues -- 0.61938 0.63469 0.63954 0.64566 0.64671 Alpha virt. eigenvalues -- 0.67041 0.68882 0.74321 0.79837 0.80543 Alpha virt. eigenvalues -- 0.81853 0.84459 0.84684 0.84806 0.85501 Alpha virt. eigenvalues -- 0.85655 0.86734 0.89808 0.95088 0.95460 Alpha virt. eigenvalues -- 0.96889 0.97986 1.05152 1.06553 1.09191 Alpha virt. eigenvalues -- 1.14452 1.25511 1.25831 19.29798 19.41004 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.290784 -0.043945 0.199652 0.198590 -0.004641 0.419744 2 Al -0.043945 11.290814 0.198668 0.199570 0.419751 -0.004640 3 Cl 0.199652 0.198668 16.883841 -0.050020 -0.018509 -0.018503 4 Cl 0.198590 0.199570 -0.050020 16.884349 -0.018488 -0.018513 5 Cl -0.004641 0.419751 -0.018509 -0.018488 16.823353 -0.000003 6 Cl 0.419744 -0.004640 -0.018503 -0.018513 -0.000003 16.823362 7 Br -0.001666 0.448382 -0.018012 -0.017989 -0.017322 0.000001 8 Br 0.448372 -0.001658 -0.018011 -0.018013 0.000001 -0.017293 7 8 1 Al -0.001666 0.448372 2 Al 0.448382 -0.001658 3 Cl -0.018012 -0.018011 4 Cl -0.017989 -0.018013 5 Cl -0.017322 0.000001 6 Cl 0.000001 -0.017293 7 Br 6.756260 -0.000003 8 Br -0.000003 6.756230 Mulliken atomic charges: 1 1 Al 0.493111 2 Al 0.493057 3 Cl -0.159107 4 Cl -0.159487 5 Cl -0.184142 6 Cl -0.184156 7 Br -0.149652 8 Br -0.149626 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.493111 2 Al 0.493057 3 Cl -0.159107 4 Cl -0.159487 5 Cl -0.184142 6 Cl -0.184156 7 Br -0.149652 8 Br -0.149626 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 2637.2084 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0019 Y= 0.0009 Z= 0.0020 Tot= 0.0029 Quadrupole moment (field-independent basis, Debye-Ang): XX= -116.9473 YY= -114.5806 ZZ= -102.9105 XY= 0.3485 XZ= -0.0164 YZ= 0.0084 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4678 YY= -3.1011 ZZ= 8.5690 XY= 0.3485 XZ= -0.0164 YZ= 0.0084 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0027 YYY= -0.0269 ZZZ= 0.0174 XYY= 0.0056 XXY= -0.0048 XXZ= 0.0017 XZZ= 0.0035 YZZ= -0.0065 YYZ= 0.0036 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3051.6219 YYYY= -1434.5389 ZZZZ= -521.4765 XXXY= 194.2408 XXXZ= 0.0574 YYYX= 216.2971 YYYZ= -0.0367 ZZZX= 0.0366 ZZZY= 0.0129 XXYY= -743.5981 XXZZ= -568.9568 YYZZ= -325.8423 XXYZ= 0.0569 YYXZ= 0.0382 ZZXY= 54.2235 N-N= 8.238936860369D+02 E-N=-7.231215270916D+03 KE= 2.329923108915D+03 1\1\GINC-CX1-14-33-2\FOpt\RB3LYP\Gen\Al2Br2Cl4\SCAN-USER-1\22-Jan-2013 \0\\# opt b3lyp/gen geom=connectivity pseudo=read gfinput\\Title Card Required\\0,1\Al,1.2216857649,1.9887707882,-0.0009735905\Al,-1.1266613 115,-0.2520618859,0.0010113427\Cl,1.1719655456,-0.3077002525,0.0008860 912\Cl,-1.077365347,2.0448410545,-0.0012257418\Cl,-1.8527336783,-0.947 5767424,1.8378514875\Cl,1.947658919,2.6843501048,-1.8378692525\Br,-1.9 414872414,-1.0358721523,-1.972591239\Br,2.0358270287,2.7717144456,1.97 32189424\\Version=EM64L-G09RevC.01\State=1-A\HF=-2352.416298\RMSD=4.72 0e-09\RMSF=6.766e-05\Dipole=0.0011331,-0.0000063,-0.0000516\Quadrupole =0.9687573,1.4040947,-2.372852,-5.1798373,-0.3041358,-0.2973357\PG=C01 [X(Al2Br2Cl4)]\\@ EXPERIENCE IS THE FRUIT OF THE TREE OF ERRORS. Job cpu time: 0 days 0 hours 7 minutes 17.2 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 22 15:19:38 2013.