Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/104057/Gau-23104.inp" -scrdir="/home/scan-user-1/run/104057/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 23105. 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 18-Dec-2014 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.8495690.cx1b/rwf ---------------------------------------------------------------------- # opt b3lyp/gen geom=connectivity integral=grid=ultrafine pseudo=read gfinput ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,71=1,74=-5,75=-5,82=7/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------- Al3Cl6Br3 optimisation ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 0. 2.49729 -0.25552 Al -2.16272 -1.24864 -0.25552 Al 2.16272 -1.24864 -0.25552 Cl 1.70423 0.98394 -0.70803 Cl -1.70423 0.98394 -0.70803 Cl 0. -1.96787 -0.70803 Cl 0. 3.56003 -2.09039 Cl 3.08308 -1.78002 -2.09039 Cl -3.08308 -1.78002 -2.09039 Br 0. 3.9246 1.45414 Br 3.39881 -1.9623 1.45414 Br -3.39881 -1.9623 1.45414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 2.3237 estimate D2E/DX2 ! ! R2 R(1,5) 2.3237 estimate D2E/DX2 ! ! R3 R(1,7) 2.1204 estimate D2E/DX2 ! ! R4 R(1,10) 2.2271 estimate D2E/DX2 ! ! R5 R(2,5) 2.3237 estimate D2E/DX2 ! ! R6 R(2,6) 2.3237 estimate D2E/DX2 ! ! R7 R(2,9) 2.1204 estimate D2E/DX2 ! ! R8 R(2,12) 2.2271 estimate D2E/DX2 ! ! R9 R(3,4) 2.3237 estimate D2E/DX2 ! ! R10 R(3,6) 2.3237 estimate D2E/DX2 ! ! R11 R(3,8) 2.1204 estimate D2E/DX2 ! ! R12 R(3,11) 2.2271 estimate D2E/DX2 ! ! A1 A(4,1,5) 94.3484 estimate D2E/DX2 ! ! A2 A(4,1,7) 99.0853 estimate D2E/DX2 ! ! A3 A(4,1,10) 124.5329 estimate D2E/DX2 ! ! A4 A(5,1,7) 99.0853 estimate D2E/DX2 ! ! A5 A(5,1,10) 124.5329 estimate D2E/DX2 ! ! A6 A(7,1,10) 110.0638 estimate D2E/DX2 ! ! A7 A(5,2,6) 94.3484 estimate D2E/DX2 ! ! A8 A(5,2,9) 99.0853 estimate D2E/DX2 ! ! A9 A(5,2,12) 124.5329 estimate D2E/DX2 ! ! A10 A(6,2,9) 99.0853 estimate D2E/DX2 ! ! A11 A(6,2,12) 124.5329 estimate D2E/DX2 ! ! A12 A(9,2,12) 110.0638 estimate D2E/DX2 ! ! A13 A(4,3,6) 94.3484 estimate D2E/DX2 ! ! A14 A(4,3,8) 99.0853 estimate D2E/DX2 ! ! A15 A(4,3,11) 124.5329 estimate D2E/DX2 ! ! A16 A(6,3,8) 99.0853 estimate D2E/DX2 ! ! A17 A(6,3,11) 124.5329 estimate D2E/DX2 ! ! A18 A(8,3,11) 110.0638 estimate D2E/DX2 ! ! A19 A(1,4,3) 137.1001 estimate D2E/DX2 ! ! A20 A(1,5,2) 137.1001 estimate D2E/DX2 ! ! A21 A(2,6,3) 137.1001 estimate D2E/DX2 ! ! D1 D(5,1,4,3) -42.7216 estimate D2E/DX2 ! ! D2 D(7,1,4,3) -142.6567 estimate D2E/DX2 ! ! D3 D(10,1,4,3) 95.2179 estimate D2E/DX2 ! ! D4 D(4,1,5,2) 42.7216 estimate D2E/DX2 ! ! D5 D(7,1,5,2) 142.6567 estimate D2E/DX2 ! ! D6 D(10,1,5,2) -95.2179 estimate D2E/DX2 ! ! D7 D(6,2,5,1) -42.7216 estimate D2E/DX2 ! ! D8 D(9,2,5,1) -142.6567 estimate D2E/DX2 ! ! D9 D(12,2,5,1) 95.2179 estimate D2E/DX2 ! ! D10 D(5,2,6,3) 42.7216 estimate D2E/DX2 ! ! D11 D(9,2,6,3) 142.6567 estimate D2E/DX2 ! ! D12 D(12,2,6,3) -95.2179 estimate D2E/DX2 ! ! D13 D(6,3,4,1) 42.7216 estimate D2E/DX2 ! ! D14 D(8,3,4,1) 142.6567 estimate D2E/DX2 ! ! D15 D(11,3,4,1) -95.2179 estimate D2E/DX2 ! ! D16 D(4,3,6,2) -42.7216 estimate D2E/DX2 ! ! D17 D(8,3,6,2) -142.6567 estimate D2E/DX2 ! ! D18 D(11,3,6,2) 95.2179 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 61 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 2.497290 -0.255519 2 13 0 -2.162716 -1.248645 -0.255519 3 13 0 2.162716 -1.248645 -0.255519 4 17 0 1.704226 0.983935 -0.708026 5 17 0 -1.704226 0.983935 -0.708026 6 17 0 0.000000 -1.967871 -0.708026 7 17 0 0.000000 3.560034 -2.090387 8 17 0 3.083080 -1.780017 -2.090387 9 17 0 -3.083080 -1.780017 -2.090387 10 35 0 0.000000 3.924604 1.454136 11 35 0 3.398807 -1.962302 1.454136 12 35 0 -3.398807 -1.962302 1.454136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 4.325433 0.000000 3 Al 4.325433 4.325433 0.000000 4 Cl 2.323659 4.488031 2.323659 0.000000 5 Cl 2.323659 2.323659 4.488031 3.408452 0.000000 6 Cl 4.488031 2.323659 2.323659 3.408452 3.408452 7 Cl 2.120417 5.582784 5.582784 3.384021 3.384021 8 Cl 5.582784 5.582784 2.120417 3.384021 5.698128 9 Cl 5.582784 2.120417 5.582784 5.698128 3.384021 10 Br 2.227139 5.861976 5.861976 4.028258 4.028258 11 Br 5.861976 5.861976 2.227139 4.028258 6.276640 12 Br 5.861976 2.227139 5.861976 6.276640 4.028258 6 7 8 9 10 6 Cl 0.000000 7 Cl 5.698128 0.000000 8 Cl 3.384021 6.166161 0.000000 9 Cl 3.384021 6.166161 6.166161 0.000000 10 Br 6.276640 3.563222 7.389975 7.389975 0.000000 11 Br 4.028258 7.389975 3.563222 7.389975 6.797614 12 Br 4.028258 7.389975 7.389975 3.563222 6.797614 11 12 11 Br 0.000000 12 Br 6.797614 0.000000 Stoichiometry Al3Br3Cl6 Framework group C3V[3SGV(AlBrCl2)] Deg. of freedom 7 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 2.497290 0.255519 2 13 0 2.162716 -1.248645 0.255519 3 13 0 -2.162716 -1.248645 0.255519 4 17 0 -1.704226 0.983935 0.708026 5 17 0 1.704226 0.983935 0.708026 6 17 0 0.000000 -1.967871 0.708026 7 17 0 0.000000 3.560034 2.090387 8 17 0 -3.083080 -1.780017 2.090387 9 17 0 3.083080 -1.780017 2.090387 10 35 0 0.000000 3.924604 -1.454136 11 35 0 -3.398807 -1.962302 -1.454136 12 35 0 3.398807 -1.962302 -1.454136 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1276588 0.1276588 0.0858429 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 13 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 17 No pseudopotential on this center. 8 17 No pseudopotential on this center. 9 17 No pseudopotential on this center. 10 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 11 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 12 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 0.1398310000D+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 **** 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 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 **** 9 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 **** 10 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 **** 11 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 **** 12 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 113 symmetry adapted cartesian basis functions of A' symmetry. There are 82 symmetry adapted cartesian basis functions of A" symmetry. There are 107 symmetry adapted basis functions of A' symmetry. There are 79 symmetry adapted basis functions of A" symmetry. 186 basis functions, 504 primitive gaussians, 195 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1647.6455917936 Hartrees. Warning! Br atom 10 may be hypervalent but has no d functions. Warning! Br atom 11 may be hypervalent but has no d functions. Warning! Br atom 12 may be hypervalent but has no d functions. NAtoms= 12 NActive= 12 NUniq= 4 SFac= 4.00D+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. 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 1653 NPrTT= 15009 LenC2= 1477 LenP2D= 7965. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 186 RedAO= T EigKep= 7.05D-03 NBF= 107 79 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 107 79 ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (E) (E) (A2) (E) (E) (E) (E) (A1) Virtual (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (A1) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) (A2) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=227083707. 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) = -3528.57925427 A.U. after 12 cycles NFock= 12 Conv=0.30D-08 -V/T= 2.0097 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A1) (A1) (A1) (E) (E) (E) (E) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A2) (E) (E) (E) (E) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (E) (E) (A1) (A1) (A2) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (E) (E) (A2) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.59483-101.59483-101.59483-101.52435-101.52435 Alpha occ. eigenvalues -- -101.52434 -56.17543 -56.17543 -56.17543 -9.52977 Alpha occ. eigenvalues -- -9.52977 -9.52975 -9.45800 -9.45800 -9.45796 Alpha occ. eigenvalues -- -7.28927 -7.28927 -7.28927 -7.28540 -7.28540 Alpha occ. eigenvalues -- -7.28539 -7.28373 -7.28373 -7.28370 -7.21768 Alpha occ. eigenvalues -- -7.21767 -7.21767 -7.21309 -7.21309 -7.21309 Alpha occ. eigenvalues -- -7.21259 -7.21259 -7.21258 -4.26203 -4.26203 Alpha occ. eigenvalues -- -4.26203 -2.81623 -2.81621 -2.81621 -2.81483 Alpha occ. eigenvalues -- -2.81481 -2.81481 -2.81366 -2.81366 -2.81366 Alpha occ. eigenvalues -- -0.90855 -0.89261 -0.89261 -0.82519 -0.82519 Alpha occ. eigenvalues -- -0.82306 -0.79713 -0.79713 -0.79705 -0.53708 Alpha occ. eigenvalues -- -0.53708 -0.47954 -0.46664 -0.44270 -0.43024 Alpha occ. eigenvalues -- -0.42584 -0.42584 -0.41562 -0.41562 -0.39282 Alpha occ. eigenvalues -- -0.39282 -0.38535 -0.38535 -0.37942 -0.35348 Alpha occ. eigenvalues -- -0.35348 -0.35268 -0.34534 -0.34534 -0.34333 Alpha occ. eigenvalues -- -0.33381 -0.33284 -0.33284 -0.32312 -0.32312 Alpha occ. eigenvalues -- -0.32181 Alpha virt. eigenvalues -- -0.11160 -0.08475 -0.08475 -0.02551 -0.02453 Alpha virt. eigenvalues -- -0.02453 0.01634 0.01634 0.01875 0.05417 Alpha virt. eigenvalues -- 0.05535 0.05535 0.06424 0.10570 0.10570 Alpha virt. eigenvalues -- 0.12957 0.13551 0.13551 0.16498 0.17086 Alpha virt. eigenvalues -- 0.17086 0.17390 0.19812 0.19812 0.30318 Alpha virt. eigenvalues -- 0.30595 0.30796 0.30796 0.33135 0.33135 Alpha virt. eigenvalues -- 0.33729 0.34221 0.34221 0.35342 0.36428 Alpha virt. eigenvalues -- 0.36428 0.43704 0.43704 0.45442 0.45442 Alpha virt. eigenvalues -- 0.46808 0.47031 0.47282 0.48348 0.48348 Alpha virt. eigenvalues -- 0.48822 0.50988 0.51222 0.51222 0.52281 Alpha virt. eigenvalues -- 0.52281 0.52662 0.55208 0.55859 0.55859 Alpha virt. eigenvalues -- 0.58482 0.58482 0.58589 0.60486 0.60486 Alpha virt. eigenvalues -- 0.61055 0.62367 0.64574 0.64574 0.66255 Alpha virt. eigenvalues -- 0.67038 0.67038 0.69204 0.71626 0.71626 Alpha virt. eigenvalues -- 0.74501 0.74501 0.80097 0.80097 0.81281 Alpha virt. eigenvalues -- 0.81831 0.83004 0.83146 0.83146 0.84928 Alpha virt. eigenvalues -- 0.84928 0.86844 0.87087 0.87087 0.87844 Alpha virt. eigenvalues -- 0.87913 0.87913 0.93821 0.94077 0.94243 Alpha virt. eigenvalues -- 0.94243 0.96788 0.96788 1.01606 1.03376 Alpha virt. eigenvalues -- 1.03376 1.07839 1.13983 1.13983 1.23903 Alpha virt. eigenvalues -- 1.25790 1.25790 19.24658 19.28942 19.28942 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.234671 -0.000624 -0.000624 0.180168 0.180168 0.002795 2 Al -0.000624 11.234671 -0.000624 0.002795 0.180168 0.180168 3 Al -0.000624 -0.000624 11.234671 0.180168 0.002795 0.180168 4 Cl 0.180168 0.002795 0.180168 16.983502 -0.024419 -0.024419 5 Cl 0.180168 0.180168 0.002795 -0.024419 16.983502 -0.024419 6 Cl 0.002795 0.180168 0.180168 -0.024419 -0.024419 16.983502 7 Cl 0.412073 -0.001210 -0.001210 -0.024994 -0.024994 -0.000028 8 Cl -0.001210 -0.001210 0.412073 -0.024994 -0.000028 -0.024994 9 Cl -0.001210 0.412073 -0.001210 -0.000028 -0.024994 -0.024994 10 Br 0.452266 -0.000824 -0.000824 -0.008563 -0.008563 -0.000003 11 Br -0.000824 -0.000824 0.452266 -0.008563 -0.000003 -0.008563 12 Br -0.000824 0.452266 -0.000824 -0.000003 -0.008563 -0.008563 7 8 9 10 11 12 1 Al 0.412073 -0.001210 -0.001210 0.452266 -0.000824 -0.000824 2 Al -0.001210 -0.001210 0.412073 -0.000824 -0.000824 0.452266 3 Al -0.001210 0.412073 -0.001210 -0.000824 0.452266 -0.000824 4 Cl -0.024994 -0.024994 -0.000028 -0.008563 -0.008563 -0.000003 5 Cl -0.024994 -0.000028 -0.024994 -0.008563 -0.000003 -0.008563 6 Cl -0.000028 -0.024994 -0.024994 -0.000003 -0.008563 -0.008563 7 Cl 16.885269 -0.000004 -0.000004 -0.030823 0.000000 0.000000 8 Cl -0.000004 16.885269 -0.000004 0.000000 -0.030823 0.000000 9 Cl -0.000004 -0.000004 16.885269 0.000000 0.000000 -0.030823 10 Br -0.030823 0.000000 0.000000 6.695784 0.000001 0.000001 11 Br 0.000000 -0.030823 0.000000 0.000001 6.695784 0.000001 12 Br 0.000000 0.000000 -0.030823 0.000001 0.000001 6.695784 Mulliken charges: 1 1 Al 0.543174 2 Al 0.543174 3 Al 0.543174 4 Cl -0.230649 5 Cl -0.230649 6 Cl -0.230649 7 Cl -0.214073 8 Cl -0.214073 9 Cl -0.214073 10 Br -0.098452 11 Br -0.098452 12 Br -0.098452 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.543174 2 Al 0.543174 3 Al 0.543174 4 Cl -0.230649 5 Cl -0.230649 6 Cl -0.230649 7 Cl -0.214073 8 Cl -0.214073 9 Cl -0.214073 10 Br -0.098452 11 Br -0.098452 12 Br -0.098452 Electronic spatial extent (au): = 6474.9540 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -3.4209 Tot= 3.4209 Quadrupole moment (field-independent basis, Debye-Ang): XX= -171.7666 YY= -171.7666 ZZ= -171.6573 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0364 YY= -0.0364 ZZ= 0.0728 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -33.5289 ZZZ= -164.2687 XYY= 0.0000 XXY= 33.5289 XXZ= -68.0255 XZZ= 0.0000 YZZ= 0.0000 YYZ= -68.0255 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5057.0831 YYYY= -5057.0831 ZZZZ= -1937.6928 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -38.7788 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -1685.6944 XXZZ= -1192.0395 YYZZ= -1192.0395 XXYZ= 38.7788 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.647645591794D+03 E-N=-1.167007561664D+04 KE= 3.494726342208D+03 Symmetry A' KE= 2.217477344396D+03 Symmetry A" KE= 1.277248997812D+03 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 1653 NPrTT= 15009 LenC2= 1477 LenP2D= 7965. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000000000 -0.005004804 -0.030248703 2 13 0.004334287 0.002502402 -0.030248703 3 13 -0.004334287 0.002502402 -0.030248703 4 17 0.005335389 0.003080389 0.012020112 5 17 -0.005335389 0.003080389 0.012020112 6 17 0.000000000 -0.006160777 0.012020112 7 17 0.000000000 -0.001957219 0.001801399 8 17 -0.001695001 0.000978609 0.001801399 9 17 0.001695001 0.000978609 0.001801399 10 35 0.000000000 -0.000897533 0.016427192 11 35 -0.000777286 0.000448766 0.016427192 12 35 0.000777286 0.000448766 0.016427192 ------------------------------------------------------------------- Cartesian Forces: Max 0.030248703 RMS 0.010802023 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014249125 RMS 0.009118144 Search for a local minimum. Step number 1 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00452 0.00452 0.00601 0.08164 0.08164 Eigenvalues --- 0.10873 0.12783 0.12783 0.12783 0.13215 Eigenvalues --- 0.13392 0.13392 0.13831 0.13831 0.13831 Eigenvalues --- 0.14230 0.14821 0.14821 0.15726 0.15726 Eigenvalues --- 0.17826 0.18172 0.19745 0.19745 0.22810 Eigenvalues --- 0.22810 0.23785 0.23785 0.23785 0.25000 RFO step: Lambda=-2.52243520D-02 EMin= 4.52236417D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.986 Iteration 1 RMS(Cart)= 0.13806740 RMS(Int)= 0.00986723 Iteration 2 RMS(Cart)= 0.01420462 RMS(Int)= 0.00207310 Iteration 3 RMS(Cart)= 0.00011016 RMS(Int)= 0.00207173 Iteration 4 RMS(Cart)= 0.00000026 RMS(Int)= 0.00207173 ClnCor: largest displacement from symmetrization is 1.67D-10 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.39108 -0.00279 0.00000 -0.01679 -0.01679 4.37429 R2 4.39108 -0.00279 0.00000 -0.01679 -0.01679 4.37429 R3 4.00701 -0.00254 0.00000 -0.00952 -0.00952 3.99749 R4 4.20868 0.01204 0.00000 0.07752 0.07752 4.28620 R5 4.39108 -0.00279 0.00000 -0.01679 -0.01679 4.37429 R6 4.39108 -0.00279 0.00000 -0.01679 -0.01679 4.37429 R7 4.00701 -0.00254 0.00000 -0.00952 -0.00952 3.99749 R8 4.20868 0.01204 0.00000 0.07752 0.07752 4.28620 R9 4.39108 -0.00279 0.00000 -0.01679 -0.01679 4.37429 R10 4.39108 -0.00279 0.00000 -0.01679 -0.01679 4.37429 R11 4.00701 -0.00254 0.00000 -0.00952 -0.00952 3.99749 R12 4.20868 0.01204 0.00000 0.07752 0.07752 4.28620 A1 1.64669 0.01258 0.00000 0.03306 0.03081 1.67750 A2 1.72937 0.00583 0.00000 0.04431 0.04335 1.77271 A3 2.17351 -0.01425 0.00000 -0.07793 -0.08169 2.09182 A4 1.72937 0.00583 0.00000 0.04431 0.04335 1.77271 A5 2.17351 -0.01425 0.00000 -0.07793 -0.08169 2.09182 A6 1.92098 0.01070 0.00000 0.07373 0.07576 1.99673 A7 1.64669 0.01258 0.00000 0.03306 0.03081 1.67750 A8 1.72937 0.00583 0.00000 0.04431 0.04335 1.77271 A9 2.17351 -0.01425 0.00000 -0.07793 -0.08169 2.09182 A10 1.72937 0.00583 0.00000 0.04431 0.04335 1.77271 A11 2.17351 -0.01425 0.00000 -0.07793 -0.08169 2.09182 A12 1.92098 0.01070 0.00000 0.07373 0.07576 1.99673 A13 1.64669 0.01258 0.00000 0.03306 0.03081 1.67750 A14 1.72937 0.00583 0.00000 0.04431 0.04335 1.77271 A15 2.17351 -0.01425 0.00000 -0.07793 -0.08169 2.09182 A16 1.72937 0.00583 0.00000 0.04431 0.04335 1.77271 A17 2.17351 -0.01425 0.00000 -0.07793 -0.08169 2.09182 A18 1.92098 0.01070 0.00000 0.07373 0.07576 1.99673 A19 2.39285 -0.01013 0.00000 -0.02116 -0.01926 2.37359 A20 2.39285 -0.01013 0.00000 -0.02116 -0.01926 2.37359 A21 2.39285 -0.01013 0.00000 -0.02116 -0.01926 2.37359 D1 -0.74563 0.00894 0.00000 0.03535 0.03407 -0.71156 D2 -2.48983 0.00018 0.00000 -0.02023 -0.02235 -2.51217 D3 1.66187 -0.01089 0.00000 -0.11283 -0.10985 1.55202 D4 0.74563 -0.00894 0.00000 -0.03535 -0.03407 0.71156 D5 2.48983 -0.00018 0.00000 0.02023 0.02235 2.51217 D6 -1.66187 0.01089 0.00000 0.11283 0.10985 -1.55202 D7 -0.74563 0.00894 0.00000 0.03535 0.03407 -0.71156 D8 -2.48983 0.00018 0.00000 -0.02023 -0.02235 -2.51217 D9 1.66187 -0.01089 0.00000 -0.11283 -0.10985 1.55202 D10 0.74563 -0.00894 0.00000 -0.03535 -0.03407 0.71156 D11 2.48983 -0.00018 0.00000 0.02023 0.02235 2.51217 D12 -1.66187 0.01089 0.00000 0.11283 0.10985 -1.55202 D13 0.74563 -0.00894 0.00000 -0.03535 -0.03407 0.71156 D14 2.48983 -0.00018 0.00000 0.02023 0.02235 2.51217 D15 -1.66187 0.01089 0.00000 0.11283 0.10985 -1.55202 D16 -0.74563 0.00894 0.00000 0.03535 0.03407 -0.71156 D17 -2.48983 0.00018 0.00000 -0.02023 -0.02235 -2.51217 D18 1.66187 -0.01089 0.00000 -0.11283 -0.10985 1.55202 Item Value Threshold Converged? Maximum Force 0.014249 0.000450 NO RMS Force 0.009118 0.000300 NO Maximum Displacement 0.479300 0.001800 NO RMS Displacement 0.148205 0.001200 NO Predicted change in Energy=-1.435393D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 2.478214 -0.333881 2 13 0 -2.146197 -1.239107 -0.333881 3 13 0 2.146197 -1.239107 -0.333881 4 17 0 1.721752 0.994054 -0.770938 5 17 0 -1.721752 0.994054 -0.770938 6 17 0 0.000000 -1.988107 -0.770938 7 17 0 0.000000 3.657103 -2.090314 8 17 0 3.167144 -1.828551 -2.090314 9 17 0 -3.167144 -1.828551 -2.090314 10 35 0 0.000000 3.670970 1.595336 11 35 0 3.179153 -1.835485 1.595336 12 35 0 -3.179153 -1.835485 1.595336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 4.292393 0.000000 3 Al 4.292393 4.292393 0.000000 4 Cl 2.314774 4.487655 2.314774 0.000000 5 Cl 2.314774 2.314774 4.487655 3.443503 0.000000 6 Cl 4.487655 2.314774 2.314774 3.443503 3.443503 7 Cl 2.115380 5.627085 5.627085 3.434678 3.434678 8 Cl 5.627085 5.627085 2.115380 3.434678 5.797340 9 Cl 5.627085 2.115380 5.627085 5.797340 3.434678 10 Br 2.268158 5.695340 5.695340 3.966051 3.966051 11 Br 5.695340 5.695340 2.268158 3.966051 6.133874 12 Br 5.695340 2.268158 5.695340 6.133874 3.966051 6 7 8 9 10 6 Cl 0.000000 7 Cl 5.797340 0.000000 8 Cl 3.434678 6.334288 0.000000 9 Cl 3.434678 6.334288 6.334288 0.000000 10 Br 6.133874 3.685676 7.338906 7.338906 0.000000 11 Br 3.966051 7.338906 3.685676 7.338906 6.358306 12 Br 3.966051 7.338906 7.338906 3.685676 6.358306 11 12 11 Br 0.000000 12 Br 6.358306 0.000000 Stoichiometry Al3Br3Cl6 Framework group C3V[3SGV(AlBrCl2)] Deg. of freedom 7 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 2.478214 0.368698 2 13 0 2.146197 -1.239107 0.368698 3 13 0 -2.146197 -1.239107 0.368698 4 17 0 -1.721752 0.994054 0.805755 5 17 0 1.721752 0.994054 0.805755 6 17 0 0.000000 -1.988107 0.805755 7 17 0 0.000000 3.657103 2.125131 8 17 0 -3.167144 -1.828551 2.125131 9 17 0 3.167144 -1.828551 2.125131 10 35 0 0.000000 3.670970 -1.560519 11 35 0 -3.179153 -1.835485 -1.560519 12 35 0 3.179153 -1.835485 -1.560519 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1302470 0.1302470 0.0917977 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 113 symmetry adapted cartesian basis functions of A' symmetry. There are 82 symmetry adapted cartesian basis functions of A" symmetry. There are 107 symmetry adapted basis functions of A' symmetry. There are 79 symmetry adapted basis functions of A" symmetry. 186 basis functions, 504 primitive gaussians, 195 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1641.7965271851 Hartrees. Warning! Br atom 10 may be hypervalent but has no d functions. Warning! Br atom 11 may be hypervalent but has no d functions. Warning! Br atom 12 may be hypervalent but has no d functions. NAtoms= 12 NActive= 12 NUniq= 4 SFac= 4.00D+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. 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 1653 NPrTT= 15009 LenC2= 1471 LenP2D= 7959. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 186 RedAO= T EigKep= 7.54D-03 NBF= 107 79 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 107 79 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A1) (A1) (A1) (E) (E) (E) (E) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A2) (E) (E) (E) (E) (A1) 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) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) 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 symmetry-blocked form, NReq=227083707. 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) = -3528.59922348 A.U. after 10 cycles NFock= 10 Conv=0.90D-08 -V/T= 2.0097 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 1653 NPrTT= 15009 LenC2= 1471 LenP2D= 7959. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000000000 0.001778562 -0.014544147 2 13 -0.001540280 -0.000889281 -0.014544147 3 13 0.001540280 -0.000889281 -0.014544147 4 17 0.004556533 0.002630716 0.007616248 5 17 -0.004556533 0.002630716 0.007616248 6 17 0.000000000 -0.005261432 0.007616248 7 17 0.000000000 -0.002482093 0.003413331 8 17 -0.002149556 0.001241047 0.003413331 9 17 0.002149556 0.001241047 0.003413331 10 35 0.000000000 -0.006314762 0.003514567 11 35 -0.005468744 0.003157381 0.003514567 12 35 0.005468744 0.003157381 0.003514567 ------------------------------------------------------------------- Cartesian Forces: Max 0.014544147 RMS 0.005555968 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010768095 RMS 0.006281856 Search for a local minimum. Step number 2 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.00D-02 DEPred=-1.44D-02 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 4.18D-01 DXNew= 5.0454D-01 1.2544D+00 Trust test= 1.39D+00 RLast= 4.18D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00439 0.00439 0.00578 0.05061 0.09266 Eigenvalues --- 0.09266 0.12783 0.12783 0.13409 0.13663 Eigenvalues --- 0.13663 0.13790 0.13831 0.13831 0.14544 Eigenvalues --- 0.15029 0.15029 0.15527 0.15536 0.15536 Eigenvalues --- 0.17071 0.17167 0.19221 0.19221 0.22314 Eigenvalues --- 0.22830 0.22830 0.23785 0.23785 0.24063 RFO step: Lambda=-1.11284538D-02 EMin= 4.38678300D-03 Quartic linear search produced a step of 1.59062. Iteration 1 RMS(Cart)= 0.29446445 RMS(Int)= 0.04630418 Iteration 2 RMS(Cart)= 0.08279562 RMS(Int)= 0.01002919 Iteration 3 RMS(Cart)= 0.00307782 RMS(Int)= 0.00968133 Iteration 4 RMS(Cart)= 0.00002085 RMS(Int)= 0.00968132 Iteration 5 RMS(Cart)= 0.00000027 RMS(Int)= 0.00968132 ClnCor: largest displacement from symmetrization is 5.49D-09 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.37429 -0.00222 -0.02670 -0.01504 -0.04175 4.33254 R2 4.37429 -0.00222 -0.02670 -0.01504 -0.04175 4.33254 R3 3.99749 -0.00422 -0.01514 -0.03064 -0.04577 3.95172 R4 4.28620 -0.00033 0.12330 -0.10999 0.01331 4.29951 R5 4.37429 -0.00222 -0.02670 -0.01504 -0.04175 4.33254 R6 4.37429 -0.00222 -0.02670 -0.01504 -0.04175 4.33254 R7 3.99749 -0.00422 -0.01514 -0.03064 -0.04577 3.95172 R8 4.28620 -0.00033 0.12330 -0.10999 0.01331 4.29951 R9 4.37429 -0.00222 -0.02670 -0.01504 -0.04175 4.33254 R10 4.37429 -0.00222 -0.02670 -0.01504 -0.04175 4.33254 R11 3.99749 -0.00422 -0.01514 -0.03064 -0.04577 3.95172 R12 4.28620 -0.00033 0.12330 -0.10999 0.01331 4.29951 A1 1.67750 0.01019 0.04901 0.03464 0.07512 1.75263 A2 1.77271 0.00371 0.06895 0.02481 0.08564 1.85835 A3 2.09182 -0.01077 -0.12994 -0.04861 -0.19328 1.89854 A4 1.77271 0.00371 0.06895 0.02481 0.08564 1.85835 A5 2.09182 -0.01077 -0.12994 -0.04861 -0.19328 1.89854 A6 1.99673 0.00712 0.12050 0.02883 0.15870 2.15544 A7 1.67750 0.01019 0.04901 0.03464 0.07512 1.75263 A8 1.77271 0.00371 0.06895 0.02481 0.08564 1.85835 A9 2.09182 -0.01077 -0.12994 -0.04861 -0.19328 1.89854 A10 1.77271 0.00371 0.06895 0.02481 0.08564 1.85835 A11 2.09182 -0.01077 -0.12994 -0.04861 -0.19328 1.89854 A12 1.99673 0.00712 0.12050 0.02883 0.15870 2.15544 A13 1.67750 0.01019 0.04901 0.03464 0.07512 1.75263 A14 1.77271 0.00371 0.06895 0.02481 0.08564 1.85835 A15 2.09182 -0.01077 -0.12994 -0.04861 -0.19328 1.89854 A16 1.77271 0.00371 0.06895 0.02481 0.08564 1.85835 A17 2.09182 -0.01077 -0.12994 -0.04861 -0.19328 1.89854 A18 1.99673 0.00712 0.12050 0.02883 0.15870 2.15544 A19 2.37359 -0.00881 -0.03063 -0.04058 -0.06347 2.31012 A20 2.37359 -0.00881 -0.03063 -0.04058 -0.06347 2.31012 A21 2.37359 -0.00881 -0.03063 -0.04058 -0.06347 2.31012 D1 -0.71156 0.00575 0.05420 -0.00483 0.04368 -0.66787 D2 -2.51217 -0.00107 -0.03554 -0.04253 -0.08950 -2.60167 D3 1.55202 -0.00644 -0.17472 -0.06938 -0.22859 1.32343 D4 0.71156 -0.00575 -0.05420 0.00483 -0.04368 0.66787 D5 2.51217 0.00107 0.03554 0.04253 0.08950 2.60167 D6 -1.55202 0.00644 0.17472 0.06938 0.22859 -1.32343 D7 -0.71156 0.00575 0.05420 -0.00483 0.04368 -0.66787 D8 -2.51217 -0.00107 -0.03554 -0.04253 -0.08950 -2.60167 D9 1.55202 -0.00644 -0.17472 -0.06938 -0.22859 1.32343 D10 0.71156 -0.00575 -0.05420 0.00483 -0.04368 0.66787 D11 2.51217 0.00107 0.03554 0.04253 0.08950 2.60167 D12 -1.55202 0.00644 0.17472 0.06938 0.22859 -1.32343 D13 0.71156 -0.00575 -0.05420 0.00483 -0.04368 0.66787 D14 2.51217 0.00107 0.03554 0.04253 0.08950 2.60167 D15 -1.55202 0.00644 0.17472 0.06938 0.22859 -1.32343 D16 -0.71156 0.00575 0.05420 -0.00483 0.04368 -0.66787 D17 -2.51217 -0.00107 -0.03554 -0.04253 -0.08950 -2.60167 D18 1.55202 -0.00644 -0.17472 -0.06938 -0.22859 1.32343 Item Value Threshold Converged? Maximum Force 0.010768 0.000450 NO RMS Force 0.006282 0.000300 NO Maximum Displacement 1.363258 0.001800 NO RMS Displacement 0.362973 0.001200 NO Predicted change in Energy=-1.811902D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 2.421858 -0.465521 2 13 0 -2.097391 -1.210929 -0.465521 3 13 0 2.097391 -1.210929 -0.465521 4 17 0 1.761664 1.017097 -0.889295 5 17 0 -1.761664 1.017097 -0.889295 6 17 0 0.000000 -2.034194 -0.889295 7 17 0 0.000000 3.850464 -1.992619 8 17 0 3.334600 -1.925232 -1.992619 9 17 0 -3.334600 -1.925232 -1.992619 10 35 0 0.000000 2.949565 1.747639 11 35 0 2.554398 -1.474782 1.747639 12 35 0 -2.554398 -1.474782 1.747639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 4.194782 0.000000 3 Al 4.194782 4.194782 0.000000 4 Cl 2.292684 4.476158 2.292684 0.000000 5 Cl 2.292684 2.292684 4.476158 3.523328 0.000000 6 Cl 4.476158 2.292684 2.292684 3.523328 3.523328 7 Cl 2.091158 5.687599 5.687599 3.514079 3.514079 8 Cl 5.687599 5.687599 2.091158 3.514079 5.987197 9 Cl 5.687599 2.091158 5.687599 5.987197 3.514079 10 Br 2.275203 5.158181 5.158181 3.713665 3.713665 11 Br 5.158181 5.158181 2.275203 3.713665 5.638375 12 Br 5.158181 2.275203 5.158181 5.638375 3.713665 6 7 8 9 10 6 Cl 0.000000 7 Cl 5.987197 0.000000 8 Cl 3.514079 6.669199 0.000000 9 Cl 3.514079 6.669199 6.669199 0.000000 10 Br 5.638375 3.847226 6.990903 6.990903 0.000000 11 Br 3.713665 6.990903 3.847226 6.990903 5.108796 12 Br 3.713665 6.990903 6.990903 3.847226 5.108796 11 12 11 Br 0.000000 12 Br 5.108796 0.000000 Stoichiometry Al3Br3Cl6 Framework group C3V[3SGV(AlBrCl2)] Deg. of freedom 7 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 2.421858 0.540192 2 13 0 2.097391 -1.210929 0.540192 3 13 0 -2.097391 -1.210929 0.540192 4 17 0 -1.761664 1.017097 0.963966 5 17 0 1.761664 1.017097 0.963966 6 17 0 0.000000 -2.034194 0.963966 7 17 0 0.000000 3.850464 2.067290 8 17 0 -3.334600 -1.925232 2.067290 9 17 0 3.334600 -1.925232 2.067290 10 35 0 0.000000 2.949565 -1.672967 11 35 0 -2.554398 -1.474782 -1.672967 12 35 0 2.554398 -1.474782 -1.672967 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1447321 0.1447321 0.1117113 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 113 symmetry adapted cartesian basis functions of A' symmetry. There are 82 symmetry adapted cartesian basis functions of A" symmetry. There are 107 symmetry adapted basis functions of A' symmetry. There are 79 symmetry adapted basis functions of A" symmetry. 186 basis functions, 504 primitive gaussians, 195 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1649.4347231626 Hartrees. Warning! Br atom 10 may be hypervalent but has no d functions. Warning! Br atom 11 may be hypervalent but has no d functions. Warning! Br atom 12 may be hypervalent but has no d functions. NAtoms= 12 NActive= 12 NUniq= 4 SFac= 4.00D+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. 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 1653 NPrTT= 15009 LenC2= 1477 LenP2D= 8016. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 186 RedAO= T EigKep= 8.38D-03 NBF= 107 79 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 107 79 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A1) (A1) (A1) (E) (E) (E) (E) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A2) (E) (E) (E) (E) (A1) 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) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) 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 symmetry-blocked form, NReq=227083707. 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) = -3528.61607999 A.U. after 13 cycles NFock= 13 Conv=0.31D-08 -V/T= 2.0097 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 1653 NPrTT= 15009 LenC2= 1477 LenP2D= 8016. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000000000 -0.002659640 0.004836916 2 13 0.002303316 0.001329820 0.004836916 3 13 -0.002303316 0.001329820 0.004836916 4 17 0.004167643 0.002406190 -0.004249315 5 17 -0.004167643 0.002406190 -0.004249315 6 17 0.000000000 -0.004812380 -0.004249315 7 17 0.000000000 -0.000269183 0.000329926 8 17 -0.000233120 0.000134592 0.000329926 9 17 0.000233120 0.000134592 0.000329926 10 35 0.000000000 0.000649758 -0.000917527 11 35 0.000562707 -0.000324879 -0.000917527 12 35 -0.000562707 -0.000324879 -0.000917527 ------------------------------------------------------------------- Cartesian Forces: Max 0.004836916 RMS 0.002468644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005328469 RMS 0.002018891 Search for a local minimum. Step number 3 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.69D-02 DEPred=-1.81D-02 R= 9.30D-01 TightC=F SS= 1.41D+00 RLast= 8.74D-01 DXNew= 8.4853D-01 2.6205D+00 Trust test= 9.30D-01 RLast= 8.74D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00434 0.00434 0.00560 0.05949 0.09766 Eigenvalues --- 0.09766 0.12783 0.12783 0.13556 0.13831 Eigenvalues --- 0.13831 0.13886 0.14097 0.14097 0.15262 Eigenvalues --- 0.15728 0.15785 0.15785 0.15985 0.15985 Eigenvalues --- 0.16071 0.16240 0.18597 0.18597 0.22939 Eigenvalues --- 0.22960 0.22960 0.23785 0.23785 0.24096 RFO step: Lambda=-1.47544686D-03 EMin= 4.34025975D-03 Quartic linear search produced a step of -0.04880. Iteration 1 RMS(Cart)= 0.04330903 RMS(Int)= 0.00135171 Iteration 2 RMS(Cart)= 0.00188816 RMS(Int)= 0.00053548 Iteration 3 RMS(Cart)= 0.00000078 RMS(Int)= 0.00053548 ClnCor: largest displacement from symmetrization is 1.65D-10 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.33254 0.00132 0.00204 0.00771 0.00975 4.34230 R2 4.33254 0.00132 0.00204 0.00771 0.00975 4.34230 R3 3.95172 -0.00042 0.00223 -0.00281 -0.00058 3.95114 R4 4.29951 -0.00074 -0.00065 -0.00330 -0.00395 4.29556 R5 4.33254 0.00132 0.00204 0.00771 0.00975 4.34230 R6 4.33254 0.00132 0.00204 0.00771 0.00975 4.34230 R7 3.95172 -0.00042 0.00223 -0.00281 -0.00058 3.95114 R8 4.29951 -0.00074 -0.00065 -0.00330 -0.00395 4.29556 R9 4.33254 0.00132 0.00204 0.00771 0.00975 4.34230 R10 4.33254 0.00132 0.00204 0.00771 0.00975 4.34230 R11 3.95172 -0.00042 0.00223 -0.00281 -0.00058 3.95114 R12 4.29951 -0.00074 -0.00065 -0.00330 -0.00395 4.29556 A1 1.75263 0.00428 -0.00367 0.00714 0.00260 1.75523 A2 1.85835 -0.00181 -0.00418 -0.00343 -0.00706 1.85128 A3 1.89854 0.00065 0.00943 0.00178 0.01165 1.91019 A4 1.85835 -0.00181 -0.00418 -0.00343 -0.00706 1.85128 A5 1.89854 0.00065 0.00943 0.00178 0.01165 1.91019 A6 2.15544 -0.00086 -0.00774 -0.00193 -0.00994 2.14550 A7 1.75263 0.00428 -0.00367 0.00714 0.00260 1.75523 A8 1.85835 -0.00181 -0.00418 -0.00343 -0.00706 1.85128 A9 1.89854 0.00065 0.00943 0.00178 0.01165 1.91019 A10 1.85835 -0.00181 -0.00418 -0.00343 -0.00706 1.85128 A11 1.89854 0.00065 0.00943 0.00178 0.01165 1.91019 A12 2.15544 -0.00086 -0.00774 -0.00193 -0.00994 2.14550 A13 1.75263 0.00428 -0.00367 0.00714 0.00260 1.75523 A14 1.85835 -0.00181 -0.00418 -0.00343 -0.00706 1.85128 A15 1.89854 0.00065 0.00943 0.00178 0.01165 1.91019 A16 1.85835 -0.00181 -0.00418 -0.00343 -0.00706 1.85128 A17 1.89854 0.00065 0.00943 0.00178 0.01165 1.91019 A18 2.15544 -0.00086 -0.00774 -0.00193 -0.00994 2.14550 A19 2.31012 -0.00533 0.00310 -0.03717 -0.03548 2.27464 A20 2.31012 -0.00533 0.00310 -0.03717 -0.03548 2.27464 A21 2.31012 -0.00533 0.00310 -0.03717 -0.03548 2.27464 D1 -0.66787 -0.00173 -0.00213 -0.07092 -0.07282 -0.74069 D2 -2.60167 -0.00085 0.00437 -0.06889 -0.06397 -2.66565 D3 1.32343 0.00117 0.01116 -0.06506 -0.05435 1.26907 D4 0.66787 0.00173 0.00213 0.07092 0.07282 0.74069 D5 2.60167 0.00085 -0.00437 0.06889 0.06397 2.66565 D6 -1.32343 -0.00117 -0.01116 0.06506 0.05435 -1.26907 D7 -0.66787 -0.00173 -0.00213 -0.07092 -0.07282 -0.74069 D8 -2.60167 -0.00085 0.00437 -0.06889 -0.06397 -2.66565 D9 1.32343 0.00117 0.01116 -0.06506 -0.05435 1.26907 D10 0.66787 0.00173 0.00213 0.07092 0.07282 0.74069 D11 2.60167 0.00085 -0.00437 0.06889 0.06397 2.66565 D12 -1.32343 -0.00117 -0.01116 0.06506 0.05435 -1.26907 D13 0.66787 0.00173 0.00213 0.07092 0.07282 0.74069 D14 2.60167 0.00085 -0.00437 0.06889 0.06397 2.66565 D15 -1.32343 -0.00117 -0.01116 0.06506 0.05435 -1.26907 D16 -0.66787 -0.00173 -0.00213 -0.07092 -0.07282 -0.74069 D17 -2.60167 -0.00085 0.00437 -0.06889 -0.06397 -2.66565 D18 1.32343 0.00117 0.01116 -0.06506 -0.05435 1.26907 Item Value Threshold Converged? Maximum Force 0.005328 0.000450 NO RMS Force 0.002019 0.000300 NO Maximum Displacement 0.108792 0.001800 NO RMS Displacement 0.044851 0.001200 NO Predicted change in Energy=-7.859031D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 2.407919 -0.464002 2 13 0 -2.085319 -1.203959 -0.464002 3 13 0 2.085319 -1.203959 -0.464002 4 17 0 1.767543 1.020491 -0.944548 5 17 0 -1.767543 1.020491 -0.944548 6 17 0 0.000000 -2.040983 -0.944548 7 17 0 0.000000 3.880592 -1.948216 8 17 0 3.360692 -1.940296 -1.948216 9 17 0 -3.360692 -1.940296 -1.948216 10 35 0 0.000000 2.891995 1.756971 11 35 0 2.504541 -1.445997 1.756971 12 35 0 -2.504541 -1.445997 1.756971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 4.170637 0.000000 3 Al 4.170637 4.170637 0.000000 4 Cl 2.297844 4.474779 2.297844 0.000000 5 Cl 2.297844 2.297844 4.474779 3.535086 0.000000 6 Cl 4.474779 2.297844 2.297844 3.535086 3.535086 7 Cl 2.090852 5.692461 5.692461 3.508808 3.508808 8 Cl 5.692461 5.692461 2.090852 3.508808 6.006030 9 Cl 5.692461 2.090852 5.692461 6.006030 3.508808 10 Br 2.273114 5.104715 5.104715 3.731613 3.731613 11 Br 5.104715 5.104715 2.273114 3.731613 5.624275 12 Br 5.104715 2.273114 5.104715 5.624275 3.731613 6 7 8 9 10 6 Cl 0.000000 7 Cl 6.006030 0.000000 8 Cl 3.508808 6.721383 0.000000 9 Cl 3.508808 6.721383 6.721383 0.000000 10 Br 5.624275 3.834806 6.955120 6.955120 0.000000 11 Br 3.731613 6.955120 3.834806 6.955120 5.009082 12 Br 3.731613 6.955120 6.955120 3.834806 5.009082 11 12 11 Br 0.000000 12 Br 5.009082 0.000000 Stoichiometry Al3Br3Cl6 Framework group C3V[3SGV(AlBrCl2)] Deg. of freedom 7 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 2.407919 0.540648 2 13 0 2.085319 -1.203959 0.540648 3 13 0 -2.085319 -1.203959 0.540648 4 17 0 -1.767543 1.020491 1.021194 5 17 0 1.767543 1.020491 1.021194 6 17 0 0.000000 -2.040983 1.021194 7 17 0 0.000000 3.880592 2.024862 8 17 0 -3.360692 -1.940296 2.024862 9 17 0 3.360692 -1.940296 2.024862 10 35 0 0.000000 2.891995 -1.680325 11 35 0 -2.504541 -1.445997 -1.680325 12 35 0 2.504541 -1.445997 -1.680325 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1459568 0.1459568 0.1131553 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 113 symmetry adapted cartesian basis functions of A' symmetry. There are 82 symmetry adapted cartesian basis functions of A" symmetry. There are 107 symmetry adapted basis functions of A' symmetry. There are 79 symmetry adapted basis functions of A" symmetry. 186 basis functions, 504 primitive gaussians, 195 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1649.2256151739 Hartrees. Warning! Br atom 10 may be hypervalent but has no d functions. Warning! Br atom 11 may be hypervalent but has no d functions. Warning! Br atom 12 may be hypervalent but has no d functions. NAtoms= 12 NActive= 12 NUniq= 4 SFac= 4.00D+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. 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 1653 NPrTT= 15009 LenC2= 1477 LenP2D= 7998. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 186 RedAO= T EigKep= 8.36D-03 NBF= 107 79 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 107 79 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (?A) (?A) (?A) (?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) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) 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 symmetry-blocked form, NReq=227083707. 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) = -3528.61751088 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0097 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 1653 NPrTT= 15009 LenC2= 1477 LenP2D= 7998. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000000000 -0.002818398 0.003799746 2 13 0.002440805 0.001409199 0.003799746 3 13 -0.002440805 0.001409199 0.003799746 4 17 0.002866816 0.001655157 -0.003315738 5 17 -0.002866816 0.001655157 -0.003315738 6 17 0.000000000 -0.003310314 -0.003315738 7 17 0.000000000 -0.000122106 -0.000033554 8 17 -0.000105747 0.000061053 -0.000033554 9 17 0.000105747 0.000061053 -0.000033554 10 35 0.000000000 0.000193675 -0.000450454 11 35 0.000167728 -0.000096838 -0.000450454 12 35 -0.000167728 -0.000096838 -0.000450454 ------------------------------------------------------------------- Cartesian Forces: Max 0.003799746 RMS 0.001927654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004632369 RMS 0.001625687 Search for a local minimum. Step number 4 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.43D-03 DEPred=-7.86D-04 R= 1.82D+00 TightC=F SS= 1.41D+00 RLast= 2.83D-01 DXNew= 1.4270D+00 8.4810D-01 Trust test= 1.82D+00 RLast= 2.83D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00118 0.00494 0.00494 0.07286 0.09574 Eigenvalues --- 0.09574 0.12783 0.12783 0.12801 0.13490 Eigenvalues --- 0.13831 0.13831 0.14060 0.14060 0.15263 Eigenvalues --- 0.15748 0.15840 0.15840 0.15900 0.15900 Eigenvalues --- 0.15914 0.16221 0.16757 0.18436 0.18436 Eigenvalues --- 0.22721 0.22721 0.23785 0.23785 0.24439 RFO step: Lambda=-5.61870432D-04 EMin= 1.18431056D-03 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.13392876 RMS(Int)= 0.00838292 Iteration 2 RMS(Cart)= 0.01403787 RMS(Int)= 0.00331216 Iteration 3 RMS(Cart)= 0.00003641 RMS(Int)= 0.00331197 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00331197 ClnCor: largest displacement from symmetrization is 3.33D-10 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34230 0.00038 0.01950 -0.00729 0.01222 4.35451 R2 4.34230 0.00038 0.01950 -0.00729 0.01222 4.35451 R3 3.95114 -0.00006 -0.00116 -0.00028 -0.00144 3.94970 R4 4.29556 -0.00040 -0.00789 0.00143 -0.00647 4.28910 R5 4.34230 0.00038 0.01950 -0.00729 0.01222 4.35451 R6 4.34230 0.00038 0.01950 -0.00729 0.01222 4.35451 R7 3.95114 -0.00006 -0.00116 -0.00028 -0.00144 3.94970 R8 4.29556 -0.00040 -0.00789 0.00143 -0.00647 4.28910 R9 4.34230 0.00038 0.01950 -0.00729 0.01222 4.35451 R10 4.34230 0.00038 0.01950 -0.00729 0.01222 4.35451 R11 3.95114 -0.00006 -0.00116 -0.00028 -0.00144 3.94970 R12 4.29556 -0.00040 -0.00789 0.00143 -0.00647 4.28910 A1 1.75523 0.00364 0.00521 0.02001 0.01655 1.77179 A2 1.85128 -0.00147 -0.01413 -0.00409 -0.01580 1.83549 A3 1.91019 0.00012 0.02330 -0.00909 0.01477 1.92496 A4 1.85128 -0.00147 -0.01413 -0.00409 -0.01580 1.83549 A5 1.91019 0.00012 0.02330 -0.00909 0.01477 1.92496 A6 2.14550 -0.00015 -0.01988 0.00940 -0.01050 2.13499 A7 1.75523 0.00364 0.00521 0.02001 0.01655 1.77179 A8 1.85128 -0.00147 -0.01413 -0.00409 -0.01580 1.83549 A9 1.91019 0.00012 0.02330 -0.00909 0.01477 1.92496 A10 1.85128 -0.00147 -0.01413 -0.00409 -0.01580 1.83549 A11 1.91019 0.00012 0.02330 -0.00909 0.01477 1.92496 A12 2.14550 -0.00015 -0.01988 0.00940 -0.01050 2.13499 A13 1.75523 0.00364 0.00521 0.02001 0.01655 1.77179 A14 1.85128 -0.00147 -0.01413 -0.00409 -0.01580 1.83549 A15 1.91019 0.00012 0.02330 -0.00909 0.01477 1.92496 A16 1.85128 -0.00147 -0.01413 -0.00409 -0.01580 1.83549 A17 1.91019 0.00012 0.02330 -0.00909 0.01477 1.92496 A18 2.14550 -0.00015 -0.01988 0.00940 -0.01050 2.13499 A19 2.27464 -0.00463 -0.07096 -0.03270 -0.11298 2.16166 A20 2.27464 -0.00463 -0.07096 -0.03270 -0.11298 2.16166 A21 2.27464 -0.00463 -0.07096 -0.03270 -0.11298 2.16166 D1 -0.74069 -0.00138 -0.14564 -0.02260 -0.16653 -0.90723 D2 -2.66565 -0.00071 -0.12794 -0.02444 -0.15064 -2.81628 D3 1.26907 0.00054 -0.10870 -0.02664 -0.13572 1.13335 D4 0.74069 0.00138 0.14564 0.02260 0.16653 0.90723 D5 2.66565 0.00071 0.12794 0.02444 0.15064 2.81628 D6 -1.26907 -0.00054 0.10870 0.02664 0.13572 -1.13335 D7 -0.74069 -0.00138 -0.14564 -0.02260 -0.16653 -0.90723 D8 -2.66565 -0.00071 -0.12794 -0.02444 -0.15064 -2.81628 D9 1.26907 0.00054 -0.10870 -0.02664 -0.13572 1.13335 D10 0.74069 0.00138 0.14564 0.02260 0.16653 0.90723 D11 2.66565 0.00071 0.12794 0.02444 0.15064 2.81628 D12 -1.26907 -0.00054 0.10870 0.02664 0.13572 -1.13335 D13 0.74069 0.00138 0.14564 0.02260 0.16653 0.90723 D14 2.66565 0.00071 0.12794 0.02444 0.15064 2.81628 D15 -1.26907 -0.00054 0.10870 0.02664 0.13572 -1.13335 D16 -0.74069 -0.00138 -0.14564 -0.02260 -0.16653 -0.90723 D17 -2.66565 -0.00071 -0.12794 -0.02444 -0.15064 -2.81628 D18 1.26907 0.00054 -0.10870 -0.02664 -0.13572 1.13335 Item Value Threshold Converged? Maximum Force 0.004632 0.000450 NO RMS Force 0.001626 0.000300 NO Maximum Displacement 0.439012 0.001800 NO RMS Displacement 0.145845 0.001200 NO Predicted change in Energy=-2.851664D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 2.347743 -0.468537 2 13 0 -2.033205 -1.173871 -0.468537 3 13 0 2.033205 -1.173871 -0.468537 4 17 0 1.784643 1.030364 -1.092560 5 17 0 -1.784643 1.030364 -1.092560 6 17 0 0.000000 -2.060728 -1.092560 7 17 0 0.000000 3.943540 -1.818317 8 17 0 3.415206 -1.971770 -1.818317 9 17 0 -3.415206 -1.971770 -1.818317 10 35 0 0.000000 2.659680 1.779618 11 35 0 2.303350 -1.329840 1.779618 12 35 0 -2.303350 -1.329840 1.779618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 4.066410 0.000000 3 Al 4.066410 4.066410 0.000000 4 Cl 2.304309 4.452417 2.304309 0.000000 5 Cl 2.304309 2.304309 4.452417 3.569285 0.000000 6 Cl 4.452417 2.304309 2.304309 3.569285 3.569285 7 Cl 2.090090 5.669544 5.669544 3.492602 3.492602 8 Cl 5.669544 5.669544 2.090090 3.492602 6.047971 9 Cl 5.669544 2.090090 5.669544 6.047971 3.492602 10 Br 2.269693 4.887150 4.887150 3.753535 3.753535 11 Br 4.887150 4.887150 2.269693 3.753535 5.525546 12 Br 4.887150 2.269693 4.887150 5.525546 3.753535 6 7 8 9 10 6 Cl 0.000000 7 Cl 6.047971 0.000000 8 Cl 3.492602 6.830412 0.000000 9 Cl 3.492602 6.830412 6.830412 0.000000 10 Br 5.525546 3.820135 6.786685 6.786685 0.000000 11 Br 3.753535 6.786685 3.820135 6.786685 4.606700 12 Br 3.753535 6.786685 6.786685 3.820135 4.606700 11 12 11 Br 0.000000 12 Br 4.606700 0.000000 Stoichiometry Al3Br3Cl6 Framework group C3V[3SGV(AlBrCl2)] Deg. of freedom 7 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 2.347743 0.550375 2 13 0 2.033205 -1.173871 0.550375 3 13 0 -2.033205 -1.173871 0.550375 4 17 0 -1.784643 1.030364 1.174399 5 17 0 1.784643 1.030364 1.174399 6 17 0 0.000000 -2.060728 1.174399 7 17 0 0.000000 3.943540 1.900155 8 17 0 -3.415206 -1.971770 1.900155 9 17 0 3.415206 -1.971770 1.900155 10 35 0 0.000000 2.659680 -1.697780 11 35 0 -2.303350 -1.329840 -1.697780 12 35 0 2.303350 -1.329840 -1.697780 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1518996 0.1518996 0.1203888 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 113 symmetry adapted cartesian basis functions of A' symmetry. There are 82 symmetry adapted cartesian basis functions of A" symmetry. There are 107 symmetry adapted basis functions of A' symmetry. There are 79 symmetry adapted basis functions of A" symmetry. 186 basis functions, 504 primitive gaussians, 195 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1654.8397357382 Hartrees. Warning! Br atom 10 may be hypervalent but has no d functions. Warning! Br atom 11 may be hypervalent but has no d functions. Warning! Br atom 12 may be hypervalent but has no d functions. NAtoms= 12 NActive= 12 NUniq= 4 SFac= 4.00D+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. 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 1653 NPrTT= 15009 LenC2= 1480 LenP2D= 8037. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 186 RedAO= T EigKep= 8.08D-03 NBF= 107 79 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 107 79 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (?A) (?A) (?A) (?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) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) 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 symmetry-blocked form, NReq=227083707. 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) = -3528.62022834 A.U. after 11 cycles NFock= 11 Conv=0.25D-08 -V/T= 2.0097 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 1653 NPrTT= 15009 LenC2= 1480 LenP2D= 8037. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000000000 -0.001645103 0.001949304 2 13 0.001424701 0.000822551 0.001949304 3 13 -0.001424701 0.000822551 0.001949304 4 17 -0.000356299 -0.000205709 -0.001328545 5 17 0.000356299 -0.000205709 -0.001328545 6 17 0.000000000 0.000411418 -0.001328545 7 17 0.000000000 0.000610954 -0.000746428 8 17 0.000529102 -0.000305477 -0.000746428 9 17 -0.000529102 -0.000305477 -0.000746428 10 35 0.000000000 -0.000206273 0.000125668 11 35 -0.000178637 0.000103136 0.000125668 12 35 0.000178637 0.000103136 0.000125668 ------------------------------------------------------------------- Cartesian Forces: Max 0.001949304 RMS 0.000886435 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001063765 RMS 0.000559271 Search for a local minimum. Step number 5 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 DE= -2.72D-03 DEPred=-2.85D-03 R= 9.53D-01 TightC=F SS= 1.41D+00 RLast= 6.76D-01 DXNew= 1.4270D+00 2.0266D+00 Trust test= 9.53D-01 RLast= 6.76D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00323 0.00685 0.00685 0.07064 0.09065 Eigenvalues --- 0.09065 0.11177 0.12783 0.12783 0.13308 Eigenvalues --- 0.13831 0.13831 0.13951 0.13951 0.15257 Eigenvalues --- 0.15712 0.15712 0.15853 0.15935 0.16075 Eigenvalues --- 0.16075 0.16655 0.17100 0.17996 0.17996 Eigenvalues --- 0.22330 0.22330 0.23785 0.23785 0.24707 RFO step: Lambda=-1.48263379D-04 EMin= 3.23266464D-03 Quartic linear search produced a step of 0.46329. Iteration 1 RMS(Cart)= 0.08784125 RMS(Int)= 0.00341151 Iteration 2 RMS(Cart)= 0.00467358 RMS(Int)= 0.00214797 Iteration 3 RMS(Cart)= 0.00000356 RMS(Int)= 0.00214796 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00214796 ClnCor: largest displacement from symmetrization is 1.33D-10 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.35451 -0.00064 0.00566 -0.00500 0.00066 4.35517 R2 4.35451 -0.00064 0.00566 -0.00500 0.00066 4.35517 R3 3.94970 0.00095 -0.00067 0.00534 0.00467 3.95437 R4 4.28910 0.00010 -0.00300 0.00019 -0.00281 4.28629 R5 4.35451 -0.00064 0.00566 -0.00500 0.00066 4.35517 R6 4.35451 -0.00064 0.00566 -0.00500 0.00066 4.35517 R7 3.94970 0.00095 -0.00067 0.00534 0.00467 3.95437 R8 4.28910 0.00010 -0.00300 0.00019 -0.00281 4.28629 R9 4.35451 -0.00064 0.00566 -0.00500 0.00066 4.35517 R10 4.35451 -0.00064 0.00566 -0.00500 0.00066 4.35517 R11 3.94970 0.00095 -0.00067 0.00534 0.00467 3.95437 R12 4.28910 0.00010 -0.00300 0.00019 -0.00281 4.28629 A1 1.77179 0.00051 0.00767 -0.00845 -0.00629 1.76550 A2 1.83549 -0.00053 -0.00732 -0.00085 -0.00657 1.82892 A3 1.92496 0.00008 0.00685 0.00248 0.00978 1.93474 A4 1.83549 -0.00053 -0.00732 -0.00085 -0.00657 1.82892 A5 1.92496 0.00008 0.00685 0.00248 0.00978 1.93474 A6 2.13499 0.00040 -0.00487 0.00277 -0.00212 2.13287 A7 1.77179 0.00051 0.00767 -0.00845 -0.00629 1.76550 A8 1.83549 -0.00053 -0.00732 -0.00085 -0.00657 1.82892 A9 1.92496 0.00008 0.00685 0.00248 0.00978 1.93474 A10 1.83549 -0.00053 -0.00732 -0.00085 -0.00657 1.82892 A11 1.92496 0.00008 0.00685 0.00248 0.00978 1.93474 A12 2.13499 0.00040 -0.00487 0.00277 -0.00212 2.13287 A13 1.77179 0.00051 0.00767 -0.00845 -0.00629 1.76550 A14 1.83549 -0.00053 -0.00732 -0.00085 -0.00657 1.82892 A15 1.92496 0.00008 0.00685 0.00248 0.00978 1.93474 A16 1.83549 -0.00053 -0.00732 -0.00085 -0.00657 1.82892 A17 1.92496 0.00008 0.00685 0.00248 0.00978 1.93474 A18 2.13499 0.00040 -0.00487 0.00277 -0.00212 2.13287 A19 2.16166 -0.00106 -0.05234 -0.00473 -0.06303 2.09863 A20 2.16166 -0.00106 -0.05234 -0.00473 -0.06303 2.09863 A21 2.16166 -0.00106 -0.05234 -0.00473 -0.06303 2.09863 D1 -0.90723 -0.00075 -0.07715 -0.02125 -0.09694 -1.00417 D2 -2.81628 -0.00020 -0.06979 -0.01703 -0.08564 -2.90192 D3 1.13335 -0.00036 -0.06288 -0.02175 -0.08493 1.04842 D4 0.90723 0.00075 0.07715 0.02125 0.09694 1.00417 D5 2.81628 0.00020 0.06979 0.01703 0.08564 2.90192 D6 -1.13335 0.00036 0.06288 0.02175 0.08493 -1.04842 D7 -0.90723 -0.00075 -0.07715 -0.02125 -0.09694 -1.00417 D8 -2.81628 -0.00020 -0.06979 -0.01703 -0.08564 -2.90192 D9 1.13335 -0.00036 -0.06288 -0.02175 -0.08493 1.04842 D10 0.90723 0.00075 0.07715 0.02125 0.09694 1.00417 D11 2.81628 0.00020 0.06979 0.01703 0.08564 2.90192 D12 -1.13335 0.00036 0.06288 0.02175 0.08493 -1.04842 D13 0.90723 0.00075 0.07715 0.02125 0.09694 1.00417 D14 2.81628 0.00020 0.06979 0.01703 0.08564 2.90192 D15 -1.13335 0.00036 0.06288 0.02175 0.08493 -1.04842 D16 -0.90723 -0.00075 -0.07715 -0.02125 -0.09694 -1.00417 D17 -2.81628 -0.00020 -0.06979 -0.01703 -0.08564 -2.90192 D18 1.13335 -0.00036 -0.06288 -0.02175 -0.08493 1.04842 Item Value Threshold Converged? Maximum Force 0.001064 0.000450 NO RMS Force 0.000559 0.000300 NO Maximum Displacement 0.287555 0.001800 NO RMS Displacement 0.091734 0.001200 NO Predicted change in Energy=-6.367459D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 2.307473 -0.470460 2 13 0 -1.998331 -1.153737 -0.470460 3 13 0 1.998331 -1.153737 -0.470460 4 17 0 1.780322 1.027869 -1.180753 5 17 0 -1.780322 1.027869 -1.180753 6 17 0 0.000000 -2.055738 -1.180753 7 17 0 0.000000 3.972839 -1.737492 8 17 0 3.440580 -1.986420 -1.737492 9 17 0 -3.440580 -1.986420 -1.737492 10 35 0 0.000000 2.507512 1.788910 11 35 0 2.171569 -1.253756 1.788910 12 35 0 -2.171569 -1.253756 1.788910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.996661 0.000000 3 Al 3.996661 3.996661 0.000000 4 Cl 2.304658 4.420648 2.304658 0.000000 5 Cl 2.304658 2.304658 4.420648 3.560643 0.000000 6 Cl 4.420648 2.304658 2.304658 3.560643 3.560643 7 Cl 2.092562 5.646280 5.646280 3.486023 3.486023 8 Cl 5.646280 5.646280 2.092562 3.486023 6.054231 9 Cl 5.646280 2.092562 5.646280 6.054231 3.486023 10 Br 2.268208 4.743714 4.743714 3.765340 3.765340 11 Br 4.743714 4.743714 2.268208 3.765340 5.444461 12 Br 4.743714 2.268208 4.743714 5.444461 3.765340 6 7 8 9 10 6 Cl 0.000000 7 Cl 6.054231 0.000000 8 Cl 3.486023 6.881160 0.000000 9 Cl 3.486023 6.881160 6.881160 0.000000 10 Br 5.444461 3.818729 6.668472 6.668472 0.000000 11 Br 3.765340 6.668472 3.818729 6.668472 4.343139 12 Br 3.765340 6.668472 6.668472 3.818729 4.343139 11 12 11 Br 0.000000 12 Br 4.343139 0.000000 Stoichiometry Al3Br3Cl6 Framework group C3V[3SGV(AlBrCl2)] Deg. of freedom 7 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 2.307473 0.554432 2 13 0 1.998331 -1.153737 0.554432 3 13 0 -1.998331 -1.153737 0.554432 4 17 0 -1.780322 1.027869 1.264725 5 17 0 1.780322 1.027869 1.264725 6 17 0 0.000000 -2.055738 1.264725 7 17 0 0.000000 3.972839 1.821464 8 17 0 -3.440580 -1.986420 1.821464 9 17 0 3.440580 -1.986420 1.821464 10 35 0 0.000000 2.507512 -1.704938 11 35 0 -2.171569 -1.253756 -1.704938 12 35 0 2.171569 -1.253756 -1.704938 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1561748 0.1561748 0.1257556 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 113 symmetry adapted cartesian basis functions of A' symmetry. There are 82 symmetry adapted cartesian basis functions of A" symmetry. There are 107 symmetry adapted basis functions of A' symmetry. There are 79 symmetry adapted basis functions of A" symmetry. 186 basis functions, 504 primitive gaussians, 195 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1661.1098662340 Hartrees. Warning! Br atom 10 may be hypervalent but has no d functions. Warning! Br atom 11 may be hypervalent but has no d functions. Warning! Br atom 12 may be hypervalent but has no d functions. NAtoms= 12 NActive= 12 NUniq= 4 SFac= 4.00D+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. 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 1653 NPrTT= 15009 LenC2= 1486 LenP2D= 8106. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 186 RedAO= T EigKep= 7.76D-03 NBF= 107 79 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 107 79 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (?A) (?A) (?A) (?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) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) 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 symmetry-blocked form, NReq=227083707. 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) = -3528.62069571 A.U. after 11 cycles NFock= 11 Conv=0.24D-08 -V/T= 2.0097 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 1653 NPrTT= 15009 LenC2= 1486 LenP2D= 8106. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000000000 0.000098170 0.000341016 2 13 -0.000085017 -0.000049085 0.000341016 3 13 0.000085017 -0.000049085 0.000341016 4 17 -0.001104122 -0.000637465 0.000004700 5 17 0.001104122 -0.000637465 0.000004700 6 17 0.000000000 0.001274930 0.000004700 7 17 0.000000000 0.000408224 -0.000399053 8 17 0.000353533 -0.000204112 -0.000399053 9 17 -0.000353533 -0.000204112 -0.000399053 10 35 0.000000000 0.000075933 0.000053337 11 35 0.000065760 -0.000037967 0.000053337 12 35 -0.000065760 -0.000037967 0.000053337 ------------------------------------------------------------------- Cartesian Forces: Max 0.001274930 RMS 0.000416923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001361271 RMS 0.000523377 Search for a local minimum. Step number 6 out of a maximum of 61 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 DE= -4.67D-04 DEPred=-6.37D-04 R= 7.34D-01 TightC=F SS= 1.41D+00 RLast= 3.96D-01 DXNew= 2.4000D+00 1.1874D+00 Trust test= 7.34D-01 RLast= 3.96D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00617 0.00825 0.00825 0.06876 0.08754 Eigenvalues --- 0.08754 0.12783 0.12783 0.13148 0.13485 Eigenvalues --- 0.13831 0.13831 0.13888 0.13888 0.15301 Eigenvalues --- 0.15701 0.15701 0.15721 0.15861 0.16008 Eigenvalues --- 0.16008 0.16727 0.16781 0.17784 0.17784 Eigenvalues --- 0.22130 0.22130 0.23785 0.23785 0.24126 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-3.78993246D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.83251 0.16749 Iteration 1 RMS(Cart)= 0.01839280 RMS(Int)= 0.00019223 Iteration 2 RMS(Cart)= 0.00011426 RMS(Int)= 0.00016580 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00016580 ClnCor: largest displacement from symmetrization is 1.33D-10 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.35517 -0.00028 -0.00011 -0.00191 -0.00202 4.35316 R2 4.35517 -0.00028 -0.00011 -0.00191 -0.00202 4.35316 R3 3.95437 0.00057 -0.00078 0.00361 0.00283 3.95720 R4 4.28629 0.00006 0.00047 -0.00062 -0.00015 4.28614 R5 4.35517 -0.00028 -0.00011 -0.00191 -0.00202 4.35316 R6 4.35517 -0.00028 -0.00011 -0.00191 -0.00202 4.35316 R7 3.95437 0.00057 -0.00078 0.00361 0.00283 3.95720 R8 4.28629 0.00006 0.00047 -0.00062 -0.00015 4.28614 R9 4.35517 -0.00028 -0.00011 -0.00191 -0.00202 4.35316 R10 4.35517 -0.00028 -0.00011 -0.00191 -0.00202 4.35316 R11 3.95437 0.00057 -0.00078 0.00361 0.00283 3.95720 R12 4.28629 0.00006 0.00047 -0.00062 -0.00015 4.28614 A1 1.76550 -0.00132 0.00105 -0.00955 -0.00808 1.75742 A2 1.82892 0.00007 0.00110 -0.00117 -0.00019 1.82873 A3 1.93474 0.00045 -0.00164 0.00556 0.00388 1.93862 A4 1.82892 0.00007 0.00110 -0.00117 -0.00019 1.82873 A5 1.93474 0.00045 -0.00164 0.00556 0.00388 1.93862 A6 2.13287 -0.00002 0.00036 -0.00146 -0.00111 2.13177 A7 1.76550 -0.00132 0.00105 -0.00955 -0.00808 1.75742 A8 1.82892 0.00007 0.00110 -0.00117 -0.00019 1.82873 A9 1.93474 0.00045 -0.00164 0.00556 0.00388 1.93862 A10 1.82892 0.00007 0.00110 -0.00117 -0.00019 1.82873 A11 1.93474 0.00045 -0.00164 0.00556 0.00388 1.93862 A12 2.13287 -0.00002 0.00036 -0.00146 -0.00111 2.13177 A13 1.76550 -0.00132 0.00105 -0.00955 -0.00808 1.75742 A14 1.82892 0.00007 0.00110 -0.00117 -0.00019 1.82873 A15 1.93474 0.00045 -0.00164 0.00556 0.00388 1.93862 A16 1.82892 0.00007 0.00110 -0.00117 -0.00019 1.82873 A17 1.93474 0.00045 -0.00164 0.00556 0.00388 1.93862 A18 2.13287 -0.00002 0.00036 -0.00146 -0.00111 2.13177 A19 2.09863 0.00136 0.01056 0.00189 0.01291 2.11154 A20 2.09863 0.00136 0.01056 0.00189 0.01291 2.11154 A21 2.09863 0.00136 0.01056 0.00189 0.01291 2.11154 D1 -1.00417 -0.00013 0.01624 -0.01114 0.00499 -0.99918 D2 -2.90192 0.00023 0.01434 -0.00623 0.00802 -2.89390 D3 1.04842 -0.00013 0.01423 -0.00749 0.00677 1.05518 D4 1.00417 0.00013 -0.01624 0.01114 -0.00499 0.99918 D5 2.90192 -0.00023 -0.01434 0.00623 -0.00802 2.89390 D6 -1.04842 0.00013 -0.01423 0.00749 -0.00677 -1.05518 D7 -1.00417 -0.00013 0.01624 -0.01114 0.00499 -0.99918 D8 -2.90192 0.00023 0.01434 -0.00623 0.00802 -2.89390 D9 1.04842 -0.00013 0.01423 -0.00749 0.00677 1.05518 D10 1.00417 0.00013 -0.01624 0.01114 -0.00499 0.99918 D11 2.90192 -0.00023 -0.01434 0.00623 -0.00802 2.89390 D12 -1.04842 0.00013 -0.01423 0.00749 -0.00677 -1.05518 D13 1.00417 0.00013 -0.01624 0.01114 -0.00499 0.99918 D14 2.90192 -0.00023 -0.01434 0.00623 -0.00802 2.89390 D15 -1.04842 0.00013 -0.01423 0.00749 -0.00677 -1.05518 D16 -1.00417 -0.00013 0.01624 -0.01114 0.00499 -0.99918 D17 -2.90192 0.00023 0.01434 -0.00623 0.00802 -2.89390 D18 1.04842 -0.00013 0.01423 -0.00749 0.00677 1.05518 Item Value Threshold Converged? Maximum Force 0.001361 0.000450 NO RMS Force 0.000523 0.000300 NO Maximum Displacement 0.063278 0.001800 NO RMS Displacement 0.018345 0.001200 NO Predicted change in Energy=-5.346741D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 2.314910 -0.467050 2 13 0 -2.004771 -1.157455 -0.467050 3 13 0 2.004771 -1.157455 -0.467050 4 17 0 1.773576 1.023974 -1.170219 5 17 0 -1.773576 1.023974 -1.170219 6 17 0 0.000000 -2.047949 -1.170219 7 17 0 0.000000 3.968148 -1.752307 8 17 0 3.436517 -1.984074 -1.752307 9 17 0 -3.436517 -1.984074 -1.752307 10 35 0 0.000000 2.540997 1.789780 11 35 0 2.200568 -1.270499 1.789780 12 35 0 -2.200568 -1.270499 1.789780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 4.009542 0.000000 3 Al 4.009542 4.009542 0.000000 4 Cl 2.303591 4.419161 2.303591 0.000000 5 Cl 2.303591 2.303591 4.419161 3.547151 0.000000 6 Cl 4.419161 2.303591 2.303591 3.547151 3.547151 7 Cl 2.094059 5.651796 5.651796 3.486051 3.486051 8 Cl 5.651796 5.651796 2.094059 3.486051 6.044191 9 Cl 5.651796 2.094059 5.651796 6.044191 3.486051 10 Br 2.268126 4.773985 4.773985 3.769419 3.769419 11 Br 4.773985 4.773985 2.268126 3.769419 5.460771 12 Br 4.773985 2.268126 4.773985 5.460771 3.769419 6 7 8 9 10 6 Cl 0.000000 7 Cl 6.044191 0.000000 8 Cl 3.486051 6.873034 0.000000 9 Cl 3.486051 6.873034 6.873034 0.000000 10 Br 5.460771 3.818787 6.695692 6.695692 0.000000 11 Br 3.769419 6.695692 3.818787 6.695692 4.401136 12 Br 3.769419 6.695692 6.695692 3.818787 4.401136 11 12 11 Br 0.000000 12 Br 4.401136 0.000000 Stoichiometry Al3Br3Cl6 Framework group C3V[3SGV(AlBrCl2)] Deg. of freedom 7 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 2.314910 0.551046 2 13 0 2.004771 -1.157455 0.551046 3 13 0 -2.004771 -1.157455 0.551046 4 17 0 -1.773576 1.023974 1.254215 5 17 0 1.773576 1.023974 1.254215 6 17 0 0.000000 -2.047949 1.254215 7 17 0 0.000000 3.968148 1.836303 8 17 0 -3.436517 -1.984074 1.836303 9 17 0 3.436517 -1.984074 1.836303 10 35 0 0.000000 2.540997 -1.705783 11 35 0 -2.200568 -1.270499 -1.705783 12 35 0 2.200568 -1.270499 -1.705783 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1551647 0.1551647 0.1246531 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 113 symmetry adapted cartesian basis functions of A' symmetry. There are 82 symmetry adapted cartesian basis functions of A" symmetry. There are 107 symmetry adapted basis functions of A' symmetry. There are 79 symmetry adapted basis functions of A" symmetry. 186 basis functions, 504 primitive gaussians, 195 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1660.4501216894 Hartrees. Warning! Br atom 10 may be hypervalent but has no d functions. Warning! Br atom 11 may be hypervalent but has no d functions. Warning! Br atom 12 may be hypervalent but has no d functions. NAtoms= 12 NActive= 12 NUniq= 4 SFac= 4.00D+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. 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 1653 NPrTT= 15009 LenC2= 1486 LenP2D= 8094. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 186 RedAO= T EigKep= 7.77D-03 NBF= 107 79 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 107 79 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (?A) (?A) (?A) (?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) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) 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 symmetry-blocked form, NReq=227083707. 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) = -3528.62075103 A.U. after 9 cycles NFock= 9 Conv=0.15D-08 -V/T= 2.0097 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 1653 NPrTT= 15009 LenC2= 1486 LenP2D= 8094. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000000000 0.000249168 -0.000064928 2 13 -0.000215786 -0.000124584 -0.000064928 3 13 0.000215786 -0.000124584 -0.000064928 4 17 -0.000466138 -0.000269125 0.000025187 5 17 0.000466138 -0.000269125 0.000025187 6 17 0.000000000 0.000538250 0.000025187 7 17 0.000000000 0.000020317 -0.000052568 8 17 0.000017595 -0.000010158 -0.000052568 9 17 -0.000017595 -0.000010158 -0.000052568 10 35 0.000000000 -0.000169195 0.000092310 11 35 -0.000146527 0.000084597 0.000092310 12 35 0.000146527 0.000084597 0.000092310 ------------------------------------------------------------------- Cartesian Forces: Max 0.000538250 RMS 0.000181882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000292188 RMS 0.000161211 Search for a local minimum. Step number 7 out of a maximum of 61 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 DE= -5.53D-05 DEPred=-5.35D-05 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 4.06D-02 DXNew= 2.4000D+00 1.2180D-01 Trust test= 1.03D+00 RLast= 4.06D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00621 0.00812 0.00812 0.07851 0.08786 Eigenvalues --- 0.08786 0.10040 0.12783 0.12783 0.13145 Eigenvalues --- 0.13831 0.13831 0.13891 0.13891 0.15245 Eigenvalues --- 0.15722 0.15722 0.15759 0.15851 0.15913 Eigenvalues --- 0.15913 0.16553 0.16646 0.17836 0.17836 Eigenvalues --- 0.22111 0.22111 0.23785 0.23785 0.23910 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-5.22520896D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.30441 -0.18118 -0.12323 Iteration 1 RMS(Cart)= 0.01123245 RMS(Int)= 0.00012766 Iteration 2 RMS(Cart)= 0.00004563 RMS(Int)= 0.00012118 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012118 ClnCor: largest displacement from symmetrization is 1.43D-10 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.35316 -0.00019 -0.00053 -0.00056 -0.00109 4.35207 R2 4.35316 -0.00019 -0.00053 -0.00056 -0.00109 4.35207 R3 3.95720 0.00005 0.00144 -0.00060 0.00084 3.95803 R4 4.28614 0.00007 -0.00039 0.00017 -0.00023 4.28591 R5 4.35316 -0.00019 -0.00053 -0.00056 -0.00109 4.35207 R6 4.35316 -0.00019 -0.00053 -0.00056 -0.00109 4.35207 R7 3.95720 0.00005 0.00144 -0.00060 0.00084 3.95803 R8 4.28614 0.00007 -0.00039 0.00017 -0.00023 4.28591 R9 4.35316 -0.00019 -0.00053 -0.00056 -0.00109 4.35207 R10 4.35316 -0.00019 -0.00053 -0.00056 -0.00109 4.35207 R11 3.95720 0.00005 0.00144 -0.00060 0.00084 3.95803 R12 4.28614 0.00007 -0.00039 0.00017 -0.00023 4.28591 A1 1.75742 -0.00026 -0.00323 -0.00356 -0.00710 1.75032 A2 1.82873 0.00007 -0.00087 0.00176 0.00097 1.82970 A3 1.93862 -0.00008 0.00239 -0.00159 0.00083 1.93946 A4 1.82873 0.00007 -0.00087 0.00176 0.00097 1.82970 A5 1.93862 -0.00008 0.00239 -0.00159 0.00083 1.93946 A6 2.13177 0.00020 -0.00060 0.00229 0.00169 2.13346 A7 1.75742 -0.00026 -0.00323 -0.00356 -0.00710 1.75032 A8 1.82873 0.00007 -0.00087 0.00176 0.00097 1.82970 A9 1.93862 -0.00008 0.00239 -0.00159 0.00083 1.93946 A10 1.82873 0.00007 -0.00087 0.00176 0.00097 1.82970 A11 1.93862 -0.00008 0.00239 -0.00159 0.00083 1.93946 A12 2.13177 0.00020 -0.00060 0.00229 0.00169 2.13346 A13 1.75742 -0.00026 -0.00323 -0.00356 -0.00710 1.75032 A14 1.82873 0.00007 -0.00087 0.00176 0.00097 1.82970 A15 1.93862 -0.00008 0.00239 -0.00159 0.00083 1.93946 A16 1.82873 0.00007 -0.00087 0.00176 0.00097 1.82970 A17 1.93862 -0.00008 0.00239 -0.00159 0.00083 1.93946 A18 2.13177 0.00020 -0.00060 0.00229 0.00169 2.13346 A19 2.11154 0.00029 -0.00384 0.00174 -0.00243 2.10912 A20 2.11154 0.00029 -0.00384 0.00174 -0.00243 2.10912 A21 2.11154 0.00029 -0.00384 0.00174 -0.00243 2.10912 D1 -0.99918 -0.00001 -0.01043 -0.00287 -0.01321 -1.01239 D2 -2.89390 -0.00001 -0.00811 -0.00406 -0.01211 -2.90601 D3 1.05518 -0.00027 -0.00841 -0.00726 -0.01569 1.03949 D4 0.99918 0.00001 0.01043 0.00287 0.01321 1.01239 D5 2.89390 0.00001 0.00811 0.00406 0.01211 2.90601 D6 -1.05518 0.00027 0.00841 0.00726 0.01569 -1.03949 D7 -0.99918 -0.00001 -0.01043 -0.00287 -0.01321 -1.01239 D8 -2.89390 -0.00001 -0.00811 -0.00406 -0.01211 -2.90601 D9 1.05518 -0.00027 -0.00841 -0.00726 -0.01569 1.03949 D10 0.99918 0.00001 0.01043 0.00287 0.01321 1.01239 D11 2.89390 0.00001 0.00811 0.00406 0.01211 2.90601 D12 -1.05518 0.00027 0.00841 0.00726 0.01569 -1.03949 D13 0.99918 0.00001 0.01043 0.00287 0.01321 1.01239 D14 2.89390 0.00001 0.00811 0.00406 0.01211 2.90601 D15 -1.05518 0.00027 0.00841 0.00726 0.01569 -1.03949 D16 -0.99918 -0.00001 -0.01043 -0.00287 -0.01321 -1.01239 D17 -2.89390 -0.00001 -0.00811 -0.00406 -0.01211 -2.90601 D18 1.05518 -0.00027 -0.00841 -0.00726 -0.01569 1.03949 Item Value Threshold Converged? Maximum Force 0.000292 0.000450 YES RMS Force 0.000161 0.000300 YES Maximum Displacement 0.034856 0.001800 NO RMS Displacement 0.011244 0.001200 NO Predicted change in Energy=-1.359764D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 2.312739 -0.467055 2 13 0 -2.002891 -1.156370 -0.467055 3 13 0 2.002891 -1.156370 -0.467055 4 17 0 1.767904 1.020700 -1.180518 5 17 0 -1.767904 1.020700 -1.180518 6 17 0 0.000000 -2.041400 -1.180518 7 17 0 0.000000 3.973389 -1.743448 8 17 0 3.441056 -1.986694 -1.743448 9 17 0 -3.441056 -1.986694 -1.743448 10 35 0 0.000000 2.522553 1.791225 11 35 0 2.184595 -1.261276 1.791225 12 35 0 -2.184595 -1.261276 1.791225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 4.005782 0.000000 3 Al 4.005782 4.005782 0.000000 4 Cl 2.303015 4.412205 2.303015 0.000000 5 Cl 2.303015 2.303015 4.412205 3.535809 0.000000 6 Cl 4.412205 2.303015 2.303015 3.535809 3.535809 7 Cl 2.094502 5.652891 5.652891 3.487226 3.487226 8 Cl 5.652891 5.652891 2.094502 3.487226 6.041074 9 Cl 5.652891 2.094502 5.652891 6.041074 3.487226 10 Br 2.268006 4.758768 4.758768 3.769921 3.769921 11 Br 4.758768 4.758768 2.268006 3.769921 5.446184 12 Br 4.758768 2.268006 4.758768 5.446184 3.769921 6 7 8 9 10 6 Cl 0.000000 7 Cl 6.041074 0.000000 8 Cl 3.487226 6.882112 0.000000 9 Cl 3.487226 6.882112 6.882112 0.000000 10 Br 5.446184 3.820843 6.683419 6.683419 0.000000 11 Br 3.769921 6.683419 3.820843 6.683419 4.369189 12 Br 3.769921 6.683419 6.683419 3.820843 4.369189 11 12 11 Br 0.000000 12 Br 4.369189 0.000000 Stoichiometry Al3Br3Cl6 Framework group C3V[3SGV(AlBrCl2)] Deg. of freedom 7 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 2.312739 0.551369 2 13 0 2.002891 -1.156370 0.551369 3 13 0 -2.002891 -1.156370 0.551369 4 17 0 -1.767904 1.020700 1.264832 5 17 0 1.767904 1.020700 1.264832 6 17 0 0.000000 -2.041400 1.264832 7 17 0 0.000000 3.973389 1.827762 8 17 0 -3.441056 -1.986694 1.827762 9 17 0 3.441056 -1.986694 1.827762 10 35 0 0.000000 2.522553 -1.706911 11 35 0 -2.184595 -1.261276 -1.706911 12 35 0 2.184595 -1.261276 -1.706911 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1556533 0.1556533 0.1253136 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 113 symmetry adapted cartesian basis functions of A' symmetry. There are 82 symmetry adapted cartesian basis functions of A" symmetry. There are 107 symmetry adapted basis functions of A' symmetry. There are 79 symmetry adapted basis functions of A" symmetry. 186 basis functions, 504 primitive gaussians, 195 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1661.4145573885 Hartrees. Warning! Br atom 10 may be hypervalent but has no d functions. Warning! Br atom 11 may be hypervalent but has no d functions. Warning! Br atom 12 may be hypervalent but has no d functions. NAtoms= 12 NActive= 12 NUniq= 4 SFac= 4.00D+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. 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 1653 NPrTT= 15009 LenC2= 1486 LenP2D= 8079. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 186 RedAO= T EigKep= 7.74D-03 NBF= 107 79 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 107 79 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (?A) (?A) (?A) (?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) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) 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 symmetry-blocked form, NReq=227083707. 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) = -3528.62076656 A.U. after 9 cycles NFock= 9 Conv=0.21D-08 -V/T= 2.0097 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 1653 NPrTT= 15009 LenC2= 1486 LenP2D= 8079. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000000000 0.000241160 -0.000174261 2 13 -0.000208851 -0.000120580 -0.000174261 3 13 0.000208851 -0.000120580 -0.000174261 4 17 -0.000059173 -0.000034163 0.000050052 5 17 0.000059173 -0.000034163 0.000050052 6 17 0.000000000 0.000068327 0.000050052 7 17 0.000000000 -0.000103681 0.000074870 8 17 -0.000089791 0.000051841 0.000074870 9 17 0.000089791 0.000051841 0.000074870 10 35 0.000000000 -0.000011147 0.000049339 11 35 -0.000009653 0.000005573 0.000049339 12 35 0.000009653 0.000005573 0.000049339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000241160 RMS 0.000097729 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000141430 RMS 0.000058204 Search for a local minimum. Step number 8 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 DE= -1.55D-05 DEPred=-1.36D-05 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 6.00D-02 DXNew= 2.4000D+00 1.8000D-01 Trust test= 1.14D+00 RLast= 6.00D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00681 0.00830 0.00830 0.06542 0.08736 Eigenvalues --- 0.08736 0.10370 0.12783 0.12783 0.13109 Eigenvalues --- 0.13831 0.13831 0.13901 0.13901 0.15235 Eigenvalues --- 0.15678 0.15767 0.15767 0.15822 0.15822 Eigenvalues --- 0.15928 0.16410 0.16573 0.17828 0.17828 Eigenvalues --- 0.22061 0.22061 0.23785 0.23785 0.24760 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-5.80402136D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.13957 -0.19837 -0.01256 0.07136 Iteration 1 RMS(Cart)= 0.00429315 RMS(Int)= 0.00007500 Iteration 2 RMS(Cart)= 0.00000719 RMS(Int)= 0.00007482 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007482 ClnCor: largest displacement from symmetrization is 4.73D-11 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.35207 0.00003 -0.00008 0.00015 0.00007 4.35214 R2 4.35207 0.00003 -0.00008 0.00015 0.00007 4.35214 R3 3.95803 -0.00013 -0.00038 -0.00038 -0.00077 3.95727 R4 4.28591 0.00005 0.00018 0.00030 0.00047 4.28639 R5 4.35207 0.00003 -0.00008 0.00015 0.00007 4.35214 R6 4.35207 0.00003 -0.00008 0.00015 0.00007 4.35214 R7 3.95803 -0.00013 -0.00038 -0.00038 -0.00077 3.95727 R8 4.28591 0.00005 0.00018 0.00030 0.00047 4.28639 R9 4.35207 0.00003 -0.00008 0.00015 0.00007 4.35214 R10 4.35207 0.00003 -0.00008 0.00015 0.00007 4.35214 R11 3.95803 -0.00013 -0.00038 -0.00038 -0.00077 3.95727 R12 4.28591 0.00005 0.00018 0.00030 0.00047 4.28639 A1 1.75032 -0.00010 -0.00007 -0.00016 -0.00004 1.75028 A2 1.82970 0.00003 0.00062 -0.00008 0.00049 1.83019 A3 1.93946 0.00000 -0.00081 0.00010 -0.00073 1.93873 A4 1.82970 0.00003 0.00062 -0.00008 0.00049 1.83019 A5 1.93946 0.00000 -0.00081 0.00010 -0.00073 1.93873 A6 2.13346 0.00002 0.00045 0.00006 0.00052 2.13397 A7 1.75032 -0.00010 -0.00007 -0.00016 -0.00004 1.75028 A8 1.82970 0.00003 0.00062 -0.00008 0.00049 1.83019 A9 1.93946 0.00000 -0.00081 0.00010 -0.00073 1.93873 A10 1.82970 0.00003 0.00062 -0.00008 0.00049 1.83019 A11 1.93946 0.00000 -0.00081 0.00010 -0.00073 1.93873 A12 2.13346 0.00002 0.00045 0.00006 0.00052 2.13397 A13 1.75032 -0.00010 -0.00007 -0.00016 -0.00004 1.75028 A14 1.82970 0.00003 0.00062 -0.00008 0.00049 1.83019 A15 1.93946 0.00000 -0.00081 0.00010 -0.00073 1.93873 A16 1.82970 0.00003 0.00062 -0.00008 0.00049 1.83019 A17 1.93946 0.00000 -0.00081 0.00010 -0.00073 1.93873 A18 2.13346 0.00002 0.00045 0.00006 0.00052 2.13397 A19 2.10912 0.00014 0.00340 -0.00001 0.00359 2.11271 A20 2.10912 0.00014 0.00340 -0.00001 0.00359 2.11271 A21 2.10912 0.00014 0.00340 -0.00001 0.00359 2.11271 D1 -1.01239 0.00003 0.00478 -0.00025 0.00447 -1.00792 D2 -2.90601 0.00002 0.00395 -0.00008 0.00383 -2.90218 D3 1.03949 -0.00003 0.00347 -0.00018 0.00331 1.04281 D4 1.01239 -0.00003 -0.00478 0.00025 -0.00447 1.00792 D5 2.90601 -0.00002 -0.00395 0.00008 -0.00383 2.90218 D6 -1.03949 0.00003 -0.00347 0.00018 -0.00331 -1.04281 D7 -1.01239 0.00003 0.00478 -0.00025 0.00447 -1.00792 D8 -2.90601 0.00002 0.00395 -0.00008 0.00383 -2.90218 D9 1.03949 -0.00003 0.00347 -0.00018 0.00331 1.04281 D10 1.01239 -0.00003 -0.00478 0.00025 -0.00447 1.00792 D11 2.90601 -0.00002 -0.00395 0.00008 -0.00383 2.90218 D12 -1.03949 0.00003 -0.00347 0.00018 -0.00331 -1.04281 D13 1.01239 -0.00003 -0.00478 0.00025 -0.00447 1.00792 D14 2.90601 -0.00002 -0.00395 0.00008 -0.00383 2.90218 D15 -1.03949 0.00003 -0.00347 0.00018 -0.00331 -1.04281 D16 -1.01239 0.00003 0.00478 -0.00025 0.00447 -1.00792 D17 -2.90601 0.00002 0.00395 -0.00008 0.00383 -2.90218 D18 1.03949 -0.00003 0.00347 -0.00018 0.00331 1.04281 Item Value Threshold Converged? Maximum Force 0.000141 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.013031 0.001800 NO RMS Displacement 0.004289 0.001200 NO Predicted change in Energy=-9.380704D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 2.315131 -0.467093 2 13 0 -2.004962 -1.157566 -0.467093 3 13 0 2.004962 -1.157566 -0.467093 4 17 0 1.767902 1.020699 -1.176335 5 17 0 -1.767902 1.020699 -1.176335 6 17 0 0.000000 -2.041398 -1.176335 7 17 0 0.000000 3.972266 -1.747385 8 17 0 3.440083 -1.986133 -1.747385 9 17 0 -3.440083 -1.986133 -1.747385 10 35 0 0.000000 2.529448 1.791017 11 35 0 2.190566 -1.264724 1.791017 12 35 0 -2.190566 -1.264724 1.791017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 4.009925 0.000000 3 Al 4.009925 4.009925 0.000000 4 Cl 2.303054 4.413884 2.303054 0.000000 5 Cl 2.303054 2.303054 4.413884 3.535804 0.000000 6 Cl 4.413884 2.303054 2.303054 3.535804 3.535804 7 Cl 2.094097 5.654573 5.654573 3.487596 3.487596 8 Cl 5.654573 5.654573 2.094097 3.487596 6.040716 9 Cl 5.654573 2.094097 5.654573 6.040716 3.487596 10 Br 2.268257 4.765816 4.765816 3.769214 3.769214 11 Br 4.765816 4.765816 2.268257 3.769214 5.449569 12 Br 4.765816 2.268257 4.765816 5.449569 3.769214 6 7 8 9 10 6 Cl 0.000000 7 Cl 6.040716 0.000000 8 Cl 3.487596 6.880166 0.000000 9 Cl 3.487596 6.880166 6.880166 0.000000 10 Br 5.449569 3.821258 6.689165 6.689165 0.000000 11 Br 3.769214 6.689165 3.821258 6.689165 4.381133 12 Br 3.769214 6.689165 6.689165 3.821258 4.381133 11 12 11 Br 0.000000 12 Br 4.381133 0.000000 Stoichiometry Al3Br3Cl6 Framework group C3V[3SGV(AlBrCl2)] Deg. of freedom 7 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 2.315131 0.551363 2 13 0 2.004962 -1.157566 0.551363 3 13 0 -2.004962 -1.157566 0.551363 4 17 0 -1.767902 1.020699 1.260605 5 17 0 1.767902 1.020699 1.260605 6 17 0 0.000000 -2.041398 1.260605 7 17 0 0.000000 3.972266 1.831655 8 17 0 -3.440083 -1.986133 1.831655 9 17 0 3.440083 -1.986133 1.831655 10 35 0 0.000000 2.529448 -1.706747 11 35 0 -2.190566 -1.264724 -1.706747 12 35 0 2.190566 -1.264724 -1.706747 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1554453 0.1554453 0.1250591 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 113 symmetry adapted cartesian basis functions of A' symmetry. There are 82 symmetry adapted cartesian basis functions of A" symmetry. There are 107 symmetry adapted basis functions of A' symmetry. There are 79 symmetry adapted basis functions of A" symmetry. 186 basis functions, 504 primitive gaussians, 195 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1661.0990757801 Hartrees. Warning! Br atom 10 may be hypervalent but has no d functions. Warning! Br atom 11 may be hypervalent but has no d functions. Warning! Br atom 12 may be hypervalent but has no d functions. NAtoms= 12 NActive= 12 NUniq= 4 SFac= 4.00D+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. 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 1653 NPrTT= 15009 LenC2= 1486 LenP2D= 8073. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 186 RedAO= T EigKep= 7.75D-03 NBF= 107 79 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 107 79 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (?A) (?A) (?A) (?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) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) Keep R1 ints in memory in symmetry-blocked form, NReq=227083707. 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) = -3528.62076738 A.U. after 7 cycles NFock= 7 Conv=0.62D-08 -V/T= 2.0097 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 1653 NPrTT= 15009 LenC2= 1486 LenP2D= 8073. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000000000 0.000035970 0.000011763 2 13 -0.000031151 -0.000017985 0.000011763 3 13 0.000031151 -0.000017985 0.000011763 4 17 0.000001219 0.000000704 -0.000034343 5 17 -0.000001219 0.000000704 -0.000034343 6 17 0.000000000 -0.000001407 -0.000034343 7 17 0.000000000 -0.000026756 0.000014563 8 17 -0.000023172 0.000013378 0.000014563 9 17 0.000023172 0.000013378 0.000014563 10 35 0.000000000 -0.000021467 0.000008017 11 35 -0.000018591 0.000010734 0.000008017 12 35 0.000018591 0.000010734 0.000008017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035970 RMS 0.000018409 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000040636 RMS 0.000020018 Search for a local minimum. Step number 9 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 DE= -8.21D-07 DEPred=-9.38D-07 R= 8.75D-01 Trust test= 8.75D-01 RLast= 1.79D-02 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00714 0.00822 0.00822 0.06466 0.08752 Eigenvalues --- 0.08752 0.10700 0.12783 0.12783 0.13117 Eigenvalues --- 0.13831 0.13831 0.13906 0.13906 0.15190 Eigenvalues --- 0.15677 0.15771 0.15771 0.15798 0.15820 Eigenvalues --- 0.15820 0.16483 0.16563 0.17836 0.17836 Eigenvalues --- 0.22068 0.22068 0.23785 0.23785 0.23950 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-9.31337811D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.43011 -0.37230 -0.06889 0.05904 -0.04796 Iteration 1 RMS(Cart)= 0.00357479 RMS(Int)= 0.00005249 Iteration 2 RMS(Cart)= 0.00000590 RMS(Int)= 0.00005233 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005233 ClnCor: largest displacement from symmetrization is 7.59D-11 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.35214 0.00000 0.00002 0.00012 0.00014 4.35228 R2 4.35214 0.00000 0.00002 0.00012 0.00014 4.35228 R3 3.95727 -0.00003 -0.00009 -0.00004 -0.00013 3.95714 R4 4.28639 0.00001 0.00006 -0.00010 -0.00004 4.28635 R5 4.35214 0.00000 0.00002 0.00012 0.00014 4.35228 R6 4.35214 0.00000 0.00002 0.00012 0.00014 4.35228 R7 3.95727 -0.00003 -0.00009 -0.00004 -0.00013 3.95714 R8 4.28639 0.00001 0.00006 -0.00010 -0.00004 4.28635 R9 4.35214 0.00000 0.00002 0.00012 0.00014 4.35228 R10 4.35214 0.00000 0.00002 0.00012 0.00014 4.35228 R11 3.95727 -0.00003 -0.00009 -0.00004 -0.00013 3.95714 R12 4.28639 0.00001 0.00006 -0.00010 -0.00004 4.28635 A1 1.75028 0.00003 -0.00064 -0.00006 -0.00083 1.74945 A2 1.83019 -0.00001 -0.00005 0.00001 -0.00001 1.83018 A3 1.93873 -0.00002 0.00016 0.00002 0.00019 1.93892 A4 1.83019 -0.00001 -0.00005 0.00001 -0.00001 1.83018 A5 1.93873 -0.00002 0.00016 0.00002 0.00019 1.93892 A6 2.13397 0.00003 0.00023 -0.00001 0.00022 2.13420 A7 1.75028 0.00003 -0.00064 -0.00006 -0.00083 1.74945 A8 1.83019 -0.00001 -0.00005 0.00001 -0.00001 1.83018 A9 1.93873 -0.00002 0.00016 0.00002 0.00019 1.93892 A10 1.83019 -0.00001 -0.00005 0.00001 -0.00001 1.83018 A11 1.93873 -0.00002 0.00016 0.00002 0.00019 1.93892 A12 2.13397 0.00003 0.00023 -0.00001 0.00022 2.13420 A13 1.75028 0.00003 -0.00064 -0.00006 -0.00083 1.74945 A14 1.83019 -0.00001 -0.00005 0.00001 -0.00001 1.83018 A15 1.93873 -0.00002 0.00016 0.00002 0.00019 1.93892 A16 1.83019 -0.00001 -0.00005 0.00001 -0.00001 1.83018 A17 1.93873 -0.00002 0.00016 0.00002 0.00019 1.93892 A18 2.13397 0.00003 0.00023 -0.00001 0.00022 2.13420 A19 2.11271 -0.00004 -0.00176 0.00000 -0.00191 2.11080 A20 2.11271 -0.00004 -0.00176 0.00000 -0.00191 2.11080 A21 2.11271 -0.00004 -0.00176 0.00000 -0.00191 2.11080 D1 -1.00792 -0.00001 -0.00355 -0.00009 -0.00359 -1.01151 D2 -2.90218 -0.00001 -0.00325 -0.00008 -0.00330 -2.90548 D3 1.04281 -0.00003 -0.00363 -0.00009 -0.00373 1.03908 D4 1.00792 0.00001 0.00355 0.00009 0.00359 1.01151 D5 2.90218 0.00001 0.00325 0.00008 0.00330 2.90548 D6 -1.04281 0.00003 0.00363 0.00009 0.00373 -1.03908 D7 -1.00792 -0.00001 -0.00355 -0.00009 -0.00359 -1.01151 D8 -2.90218 -0.00001 -0.00325 -0.00008 -0.00330 -2.90548 D9 1.04281 -0.00003 -0.00363 -0.00009 -0.00373 1.03908 D10 1.00792 0.00001 0.00355 0.00009 0.00359 1.01151 D11 2.90218 0.00001 0.00325 0.00008 0.00330 2.90548 D12 -1.04281 0.00003 0.00363 0.00009 0.00373 -1.03908 D13 1.00792 0.00001 0.00355 0.00009 0.00359 1.01151 D14 2.90218 0.00001 0.00325 0.00008 0.00330 2.90548 D15 -1.04281 0.00003 0.00363 0.00009 0.00373 -1.03908 D16 -1.00792 -0.00001 -0.00355 -0.00009 -0.00359 -1.01151 D17 -2.90218 -0.00001 -0.00325 -0.00008 -0.00330 -2.90548 D18 1.04281 -0.00003 -0.00363 -0.00009 -0.00373 1.03908 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.011459 0.001800 NO RMS Displacement 0.003579 0.001200 NO Predicted change in Energy=-1.645251D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 2.313954 -0.467222 2 13 0 -2.003943 -1.156977 -0.467222 3 13 0 2.003943 -1.156977 -0.467222 4 17 0 1.767344 1.020377 -1.179644 5 17 0 -1.767344 1.020377 -1.179644 6 17 0 0.000000 -2.040754 -1.179644 7 17 0 0.000000 3.973516 -1.744257 8 17 0 3.441165 -1.986758 -1.744257 9 17 0 -3.441165 -1.986758 -1.744257 10 35 0 0.000000 2.523384 1.791327 11 35 0 2.185315 -1.261692 1.791327 12 35 0 -2.185315 -1.261692 1.791327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 4.007886 0.000000 3 Al 4.007886 4.007886 0.000000 4 Cl 2.303127 4.412598 2.303127 0.000000 5 Cl 2.303127 2.303127 4.412598 3.534689 0.000000 6 Cl 4.412598 2.303127 2.303127 3.534689 3.534689 7 Cl 2.094030 5.654074 5.654074 3.487596 3.487596 8 Cl 5.654074 5.654074 2.094030 3.487596 6.040714 9 Cl 5.654074 2.094030 5.654074 6.040714 3.487596 10 Br 2.268238 4.760450 4.760450 3.769510 3.769510 11 Br 4.760450 4.760450 2.268238 3.769510 5.445918 12 Br 4.760450 2.268238 4.760450 5.445918 3.769510 6 7 8 9 10 6 Cl 0.000000 7 Cl 6.040714 0.000000 8 Cl 3.487596 6.882331 0.000000 9 Cl 3.487596 6.882331 6.882331 0.000000 10 Br 5.445918 3.821418 6.684561 6.684561 0.000000 11 Br 3.769510 6.684561 3.821418 6.684561 4.370630 12 Br 3.769510 6.684561 6.684561 3.821418 4.370630 11 12 11 Br 0.000000 12 Br 4.370630 0.000000 Stoichiometry Al3Br3Cl6 Framework group C3V[3SGV(AlBrCl2)] Deg. of freedom 7 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 2.313954 0.551566 2 13 0 2.003943 -1.156977 0.551566 3 13 0 -2.003943 -1.156977 0.551566 4 17 0 -1.767344 1.020377 1.263989 5 17 0 1.767344 1.020377 1.263989 6 17 0 0.000000 -2.040754 1.263989 7 17 0 0.000000 3.973516 1.828601 8 17 0 -3.441165 -1.986758 1.828601 9 17 0 3.441165 -1.986758 1.828601 10 35 0 0.000000 2.523384 -1.706982 11 35 0 -2.185315 -1.261692 -1.706982 12 35 0 2.185315 -1.261692 -1.706982 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1556144 0.1556144 0.1252739 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 113 symmetry adapted cartesian basis functions of A' symmetry. There are 82 symmetry adapted cartesian basis functions of A" symmetry. There are 107 symmetry adapted basis functions of A' symmetry. There are 79 symmetry adapted basis functions of A" symmetry. 186 basis functions, 504 primitive gaussians, 195 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1661.3466548436 Hartrees. Warning! Br atom 10 may be hypervalent but has no d functions. Warning! Br atom 11 may be hypervalent but has no d functions. Warning! Br atom 12 may be hypervalent but has no d functions. NAtoms= 12 NActive= 12 NUniq= 4 SFac= 4.00D+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. 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 1653 NPrTT= 15009 LenC2= 1486 LenP2D= 8079. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 186 RedAO= T EigKep= 7.74D-03 NBF= 107 79 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 107 79 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (?A) (?A) (?A) (?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) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) Keep R1 ints in memory in symmetry-blocked form, NReq=227083707. 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) = -3528.62076760 A.U. after 7 cycles NFock= 7 Conv=0.52D-08 -V/T= 2.0097 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 1653 NPrTT= 15009 LenC2= 1486 LenP2D= 8079. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000000000 0.000019465 -0.000005556 2 13 -0.000016857 -0.000009733 -0.000005556 3 13 0.000016857 -0.000009733 -0.000005556 4 17 0.000008940 0.000005162 0.000009405 5 17 -0.000008940 0.000005162 0.000009405 6 17 0.000000000 -0.000010323 0.000009405 7 17 0.000000000 -0.000002611 0.000002693 8 17 -0.000002261 0.000001305 0.000002693 9 17 0.000002261 0.000001305 0.000002693 10 35 0.000000000 0.000013485 -0.000006542 11 35 0.000011678 -0.000006743 -0.000006542 12 35 -0.000011678 -0.000006743 -0.000006542 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019465 RMS 0.000008384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030823 RMS 0.000014679 Search for a local minimum. Step number 10 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 DE= -2.17D-07 DEPred=-1.65D-07 R= 1.32D+00 Trust test= 1.32D+00 RLast= 1.55D-02 DXMaxT set to 1.43D+00 ITU= 0 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00695 0.00828 0.00828 0.06417 0.08738 Eigenvalues --- 0.08738 0.10389 0.12783 0.12783 0.13109 Eigenvalues --- 0.13831 0.13831 0.13906 0.13906 0.14756 Eigenvalues --- 0.15668 0.15776 0.15776 0.15805 0.15810 Eigenvalues --- 0.15810 0.16557 0.16681 0.17831 0.17831 Eigenvalues --- 0.22059 0.22059 0.22319 0.23785 0.23785 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-4.60695435D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.89367 0.19335 -0.13079 0.05626 -0.01249 Iteration 1 RMS(Cart)= 0.00144508 RMS(Int)= 0.00000106 Iteration 2 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000092 ClnCor: largest displacement from symmetrization is 7.35D-11 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.35228 0.00002 0.00001 0.00004 0.00005 4.35233 R2 4.35228 0.00002 0.00001 0.00004 0.00005 4.35233 R3 3.95714 0.00000 -0.00005 0.00001 -0.00004 3.95710 R4 4.28635 -0.00001 0.00005 -0.00004 0.00001 4.28636 R5 4.35228 0.00002 0.00001 0.00004 0.00005 4.35233 R6 4.35228 0.00002 0.00001 0.00004 0.00005 4.35233 R7 3.95714 0.00000 -0.00005 0.00001 -0.00004 3.95710 R8 4.28635 -0.00001 0.00005 -0.00004 0.00001 4.28636 R9 4.35228 0.00002 0.00001 0.00004 0.00005 4.35233 R10 4.35228 0.00002 0.00001 0.00004 0.00005 4.35233 R11 3.95714 0.00000 -0.00005 0.00001 -0.00004 3.95710 R12 4.28635 -0.00001 0.00005 -0.00004 0.00001 4.28636 A1 1.74945 -0.00002 0.00029 -0.00001 0.00029 1.74974 A2 1.83018 0.00000 0.00000 0.00000 0.00000 1.83018 A3 1.93892 0.00001 -0.00007 -0.00001 -0.00008 1.93884 A4 1.83018 0.00000 0.00000 0.00000 0.00000 1.83018 A5 1.93892 0.00001 -0.00007 -0.00001 -0.00008 1.93884 A6 2.13420 -0.00001 -0.00007 0.00001 -0.00005 2.13415 A7 1.74945 -0.00002 0.00029 -0.00001 0.00029 1.74974 A8 1.83018 0.00000 0.00000 0.00000 0.00000 1.83018 A9 1.93892 0.00001 -0.00007 -0.00001 -0.00008 1.93884 A10 1.83018 0.00000 0.00000 0.00000 0.00000 1.83018 A11 1.93892 0.00001 -0.00007 -0.00001 -0.00008 1.93884 A12 2.13420 -0.00001 -0.00007 0.00001 -0.00005 2.13415 A13 1.74945 -0.00002 0.00029 -0.00001 0.00029 1.74974 A14 1.83018 0.00000 0.00000 0.00000 0.00000 1.83018 A15 1.93892 0.00001 -0.00007 -0.00001 -0.00008 1.93884 A16 1.83018 0.00000 0.00000 0.00000 0.00000 1.83018 A17 1.93892 0.00001 -0.00007 -0.00001 -0.00008 1.93884 A18 2.13420 -0.00001 -0.00007 0.00001 -0.00005 2.13415 A19 2.11080 0.00003 0.00078 0.00000 0.00079 2.11159 A20 2.11080 0.00003 0.00078 0.00000 0.00079 2.11159 A21 2.11080 0.00003 0.00078 0.00000 0.00079 2.11159 D1 -1.01151 0.00001 0.00141 -0.00001 0.00140 -1.01011 D2 -2.90548 0.00001 0.00131 0.00000 0.00131 -2.90417 D3 1.03908 0.00002 0.00146 -0.00002 0.00144 1.04051 D4 1.01151 -0.00001 -0.00141 0.00001 -0.00140 1.01011 D5 2.90548 -0.00001 -0.00131 0.00000 -0.00131 2.90417 D6 -1.03908 -0.00002 -0.00146 0.00002 -0.00144 -1.04051 D7 -1.01151 0.00001 0.00141 -0.00001 0.00140 -1.01011 D8 -2.90548 0.00001 0.00131 0.00000 0.00131 -2.90417 D9 1.03908 0.00002 0.00146 -0.00002 0.00144 1.04051 D10 1.01151 -0.00001 -0.00141 0.00001 -0.00140 1.01011 D11 2.90548 -0.00001 -0.00131 0.00000 -0.00131 2.90417 D12 -1.03908 -0.00002 -0.00146 0.00002 -0.00144 -1.04051 D13 1.01151 -0.00001 -0.00141 0.00001 -0.00140 1.01011 D14 2.90548 -0.00001 -0.00131 0.00000 -0.00131 2.90417 D15 -1.03908 -0.00002 -0.00146 0.00002 -0.00144 -1.04051 D16 -1.01151 0.00001 0.00141 -0.00001 0.00140 -1.01011 D17 -2.90548 0.00001 0.00131 0.00000 0.00131 -2.90417 D18 1.03908 0.00002 0.00146 -0.00002 0.00144 1.04051 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.004656 0.001800 NO RMS Displacement 0.001445 0.001200 NO Predicted change in Energy=-1.594784D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 2.314500 -0.467161 2 13 0 -2.004416 -1.157250 -0.467161 3 13 0 2.004416 -1.157250 -0.467161 4 17 0 1.767579 1.020512 -1.178346 5 17 0 -1.767579 1.020512 -1.178346 6 17 0 0.000000 -2.041024 -1.178346 7 17 0 0.000000 3.973026 -1.745504 8 17 0 3.440742 -1.986513 -1.745504 9 17 0 -3.440742 -1.986513 -1.745504 10 35 0 0.000000 2.525848 1.791216 11 35 0 2.187449 -1.262924 1.791216 12 35 0 -2.187449 -1.262924 1.791216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 4.008831 0.000000 3 Al 4.008831 4.008831 0.000000 4 Cl 2.303155 4.413204 2.303155 0.000000 5 Cl 2.303155 2.303155 4.413204 3.535157 0.000000 6 Cl 4.413204 2.303155 2.303155 3.535157 3.535157 7 Cl 2.094008 5.654341 5.654341 3.487598 3.487598 8 Cl 5.654341 5.654341 2.094008 3.487598 6.040734 9 Cl 5.654341 2.094008 5.654341 6.040734 3.487598 10 Br 2.268245 4.762685 4.762685 3.769439 3.769439 11 Br 4.762685 4.762685 2.268245 3.769439 5.447442 12 Br 4.762685 2.268245 4.762685 5.447442 3.769439 6 7 8 9 10 6 Cl 0.000000 7 Cl 6.040734 0.000000 8 Cl 3.487598 6.881483 0.000000 9 Cl 3.487598 6.881483 6.881483 0.000000 10 Br 5.447442 3.821350 6.686441 6.686441 0.000000 11 Br 3.769439 6.686441 3.821350 6.686441 4.374898 12 Br 3.769439 6.686441 6.686441 3.821350 4.374898 11 12 11 Br 0.000000 12 Br 4.374898 0.000000 Stoichiometry Al3Br3Cl6 Framework group C3V[3SGV(AlBrCl2)] Deg. of freedom 7 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 2.314500 0.551479 2 13 0 2.004416 -1.157250 0.551479 3 13 0 -2.004416 -1.157250 0.551479 4 17 0 -1.767579 1.020512 1.262663 5 17 0 1.767579 1.020512 1.262663 6 17 0 0.000000 -2.041024 1.262663 7 17 0 0.000000 3.973026 1.829821 8 17 0 -3.440742 -1.986513 1.829821 9 17 0 3.440742 -1.986513 1.829821 10 35 0 0.000000 2.525848 -1.706899 11 35 0 -2.187449 -1.262924 -1.706899 12 35 0 2.187449 -1.262924 -1.706899 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1555440 0.1555440 0.1251852 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 113 symmetry adapted cartesian basis functions of A' symmetry. There are 82 symmetry adapted cartesian basis functions of A" symmetry. There are 107 symmetry adapted basis functions of A' symmetry. There are 79 symmetry adapted basis functions of A" symmetry. 186 basis functions, 504 primitive gaussians, 195 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1661.2338485747 Hartrees. Warning! Br atom 10 may be hypervalent but has no d functions. Warning! Br atom 11 may be hypervalent but has no d functions. Warning! Br atom 12 may be hypervalent but has no d functions. NAtoms= 12 NActive= 12 NUniq= 4 SFac= 4.00D+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. 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 1653 NPrTT= 15009 LenC2= 1486 LenP2D= 8073. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 186 RedAO= T EigKep= 7.75D-03 NBF= 107 79 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 107 79 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (?A) (?A) (?A) (?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) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) Keep R1 ints in memory in symmetry-blocked form, NReq=227083707. 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) = -3528.62076776 A.U. after 6 cycles NFock= 6 Conv=0.89D-08 -V/T= 2.0097 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 1653 NPrTT= 15009 LenC2= 1486 LenP2D= 8073. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000000000 0.000002686 0.000004148 2 13 -0.000002326 -0.000001343 0.000004148 3 13 0.000002326 -0.000001343 0.000004148 4 17 0.000001696 0.000000979 -0.000002210 5 17 -0.000001696 0.000000979 -0.000002210 6 17 0.000000000 -0.000001959 -0.000002210 7 17 0.000000000 0.000000212 -0.000000965 8 17 0.000000184 -0.000000106 -0.000000965 9 17 -0.000000184 -0.000000106 -0.000000965 10 35 0.000000000 -0.000000497 -0.000000973 11 35 -0.000000431 0.000000249 -0.000000973 12 35 0.000000431 0.000000249 -0.000000973 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004148 RMS 0.000001715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002415 RMS 0.000000979 Search for a local minimum. Step number 11 out of a maximum of 61 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= -1.60D-07 DEPred=-1.59D-07 R= 1.00D+00 Trust test= 1.00D+00 RLast= 6.06D-03 DXMaxT set to 1.43D+00 ITU= 0 0 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00718 0.00826 0.00826 0.06356 0.08743 Eigenvalues --- 0.08743 0.10283 0.12783 0.12783 0.13112 Eigenvalues --- 0.13438 0.13831 0.13831 0.13906 0.13906 Eigenvalues --- 0.15671 0.15774 0.15774 0.15813 0.15813 Eigenvalues --- 0.15860 0.16337 0.16559 0.17833 0.17833 Eigenvalues --- 0.21834 0.22062 0.22062 0.23785 0.23785 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.25236 -0.17101 -0.09631 0.01780 -0.00285 Iteration 1 RMS(Cart)= 0.00002506 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 ClnCor: largest displacement from symmetrization is 4.73D-11 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.35233 0.00000 0.00002 0.00001 0.00003 4.35236 R2 4.35233 0.00000 0.00002 0.00001 0.00003 4.35236 R3 3.95710 0.00000 -0.00001 0.00001 0.00000 3.95710 R4 4.28636 0.00000 -0.00001 0.00000 -0.00001 4.28635 R5 4.35233 0.00000 0.00002 0.00001 0.00003 4.35236 R6 4.35233 0.00000 0.00002 0.00001 0.00003 4.35236 R7 3.95710 0.00000 -0.00001 0.00001 0.00000 3.95710 R8 4.28636 0.00000 -0.00001 0.00000 -0.00001 4.28635 R9 4.35233 0.00000 0.00002 0.00001 0.00003 4.35236 R10 4.35233 0.00000 0.00002 0.00001 0.00003 4.35236 R11 3.95710 0.00000 -0.00001 0.00001 0.00000 3.95710 R12 4.28636 0.00000 -0.00001 0.00000 -0.00001 4.28635 A1 1.74974 0.00000 -0.00001 0.00000 -0.00001 1.74973 A2 1.83018 0.00000 -0.00001 0.00000 -0.00001 1.83017 A3 1.93884 0.00000 0.00001 -0.00001 0.00000 1.93885 A4 1.83018 0.00000 -0.00001 0.00000 -0.00001 1.83017 A5 1.93884 0.00000 0.00001 -0.00001 0.00000 1.93885 A6 2.13415 0.00000 0.00000 0.00001 0.00001 2.13416 A7 1.74974 0.00000 -0.00001 0.00000 -0.00001 1.74973 A8 1.83018 0.00000 -0.00001 0.00000 -0.00001 1.83017 A9 1.93884 0.00000 0.00001 -0.00001 0.00000 1.93885 A10 1.83018 0.00000 -0.00001 0.00000 -0.00001 1.83017 A11 1.93884 0.00000 0.00001 -0.00001 0.00000 1.93885 A12 2.13415 0.00000 0.00000 0.00001 0.00001 2.13416 A13 1.74974 0.00000 -0.00001 0.00000 -0.00001 1.74973 A14 1.83018 0.00000 -0.00001 0.00000 -0.00001 1.83017 A15 1.93884 0.00000 0.00001 -0.00001 0.00000 1.93885 A16 1.83018 0.00000 -0.00001 0.00000 -0.00001 1.83017 A17 1.93884 0.00000 0.00001 -0.00001 0.00000 1.93885 A18 2.13415 0.00000 0.00000 0.00001 0.00001 2.13416 A19 2.11159 0.00000 -0.00002 0.00000 -0.00002 2.11157 A20 2.11159 0.00000 -0.00002 0.00000 -0.00002 2.11157 A21 2.11159 0.00000 -0.00002 0.00000 -0.00002 2.11157 D1 -1.01011 0.00000 -0.00004 0.00001 -0.00004 -1.01014 D2 -2.90417 0.00000 -0.00003 0.00000 -0.00003 -2.90419 D3 1.04051 0.00000 -0.00004 0.00000 -0.00004 1.04048 D4 1.01011 0.00000 0.00004 -0.00001 0.00004 1.01014 D5 2.90417 0.00000 0.00003 0.00000 0.00003 2.90419 D6 -1.04051 0.00000 0.00004 0.00000 0.00004 -1.04048 D7 -1.01011 0.00000 -0.00004 0.00001 -0.00004 -1.01014 D8 -2.90417 0.00000 -0.00003 0.00000 -0.00003 -2.90419 D9 1.04051 0.00000 -0.00004 0.00000 -0.00004 1.04048 D10 1.01011 0.00000 0.00004 -0.00001 0.00004 1.01014 D11 2.90417 0.00000 0.00003 0.00000 0.00003 2.90419 D12 -1.04051 0.00000 0.00004 0.00000 0.00004 -1.04048 D13 1.01011 0.00000 0.00004 -0.00001 0.00004 1.01014 D14 2.90417 0.00000 0.00003 0.00000 0.00003 2.90419 D15 -1.04051 0.00000 0.00004 0.00000 0.00004 -1.04048 D16 -1.01011 0.00000 -0.00004 0.00001 -0.00004 -1.01014 D17 -2.90417 0.00000 -0.00003 0.00000 -0.00003 -2.90419 D18 1.04051 0.00000 -0.00004 0.00000 -0.00004 1.04048 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000071 0.001800 YES RMS Displacement 0.000025 0.001200 YES Predicted change in Energy=-1.736612D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 2.3032 -DE/DX = 0.0 ! ! R2 R(1,5) 2.3032 -DE/DX = 0.0 ! ! R3 R(1,7) 2.094 -DE/DX = 0.0 ! ! R4 R(1,10) 2.2682 -DE/DX = 0.0 ! ! R5 R(2,5) 2.3032 -DE/DX = 0.0 ! ! R6 R(2,6) 2.3032 -DE/DX = 0.0 ! ! R7 R(2,9) 2.094 -DE/DX = 0.0 ! ! R8 R(2,12) 2.2682 -DE/DX = 0.0 ! ! R9 R(3,4) 2.3032 -DE/DX = 0.0 ! ! R10 R(3,6) 2.3032 -DE/DX = 0.0 ! ! R11 R(3,8) 2.094 -DE/DX = 0.0 ! ! R12 R(3,11) 2.2682 -DE/DX = 0.0 ! ! A1 A(4,1,5) 100.2526 -DE/DX = 0.0 ! ! A2 A(4,1,7) 104.8615 -DE/DX = 0.0 ! ! A3 A(4,1,10) 111.0875 -DE/DX = 0.0 ! ! A4 A(5,1,7) 104.8615 -DE/DX = 0.0 ! ! A5 A(5,1,10) 111.0875 -DE/DX = 0.0 ! ! A6 A(7,1,10) 122.2776 -DE/DX = 0.0 ! ! A7 A(5,2,6) 100.2526 -DE/DX = 0.0 ! ! A8 A(5,2,9) 104.8615 -DE/DX = 0.0 ! ! A9 A(5,2,12) 111.0875 -DE/DX = 0.0 ! ! A10 A(6,2,9) 104.8615 -DE/DX = 0.0 ! ! A11 A(6,2,12) 111.0875 -DE/DX = 0.0 ! ! A12 A(9,2,12) 122.2776 -DE/DX = 0.0 ! ! A13 A(4,3,6) 100.2526 -DE/DX = 0.0 ! ! A14 A(4,3,8) 104.8615 -DE/DX = 0.0 ! ! A15 A(4,3,11) 111.0875 -DE/DX = 0.0 ! ! A16 A(6,3,8) 104.8615 -DE/DX = 0.0 ! ! A17 A(6,3,11) 111.0875 -DE/DX = 0.0 ! ! A18 A(8,3,11) 122.2776 -DE/DX = 0.0 ! ! A19 A(1,4,3) 120.985 -DE/DX = 0.0 ! ! A20 A(1,5,2) 120.985 -DE/DX = 0.0 ! ! A21 A(2,6,3) 120.985 -DE/DX = 0.0 ! ! D1 D(5,1,4,3) -57.875 -DE/DX = 0.0 ! ! D2 D(7,1,4,3) -166.3967 -DE/DX = 0.0 ! ! D3 D(10,1,4,3) 59.617 -DE/DX = 0.0 ! ! D4 D(4,1,5,2) 57.875 -DE/DX = 0.0 ! ! D5 D(7,1,5,2) 166.3967 -DE/DX = 0.0 ! ! D6 D(10,1,5,2) -59.617 -DE/DX = 0.0 ! ! D7 D(6,2,5,1) -57.875 -DE/DX = 0.0 ! ! D8 D(9,2,5,1) -166.3967 -DE/DX = 0.0 ! ! D9 D(12,2,5,1) 59.617 -DE/DX = 0.0 ! ! D10 D(5,2,6,3) 57.875 -DE/DX = 0.0 ! ! D11 D(9,2,6,3) 166.3967 -DE/DX = 0.0 ! ! D12 D(12,2,6,3) -59.617 -DE/DX = 0.0 ! ! D13 D(6,3,4,1) 57.875 -DE/DX = 0.0 ! ! D14 D(8,3,4,1) 166.3967 -DE/DX = 0.0 ! ! D15 D(11,3,4,1) -59.617 -DE/DX = 0.0 ! ! D16 D(4,3,6,2) -57.875 -DE/DX = 0.0 ! ! D17 D(8,3,6,2) -166.3967 -DE/DX = 0.0 ! ! D18 D(11,3,6,2) 59.617 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 2.314500 -0.467161 2 13 0 -2.004416 -1.157250 -0.467161 3 13 0 2.004416 -1.157250 -0.467161 4 17 0 1.767579 1.020512 -1.178346 5 17 0 -1.767579 1.020512 -1.178346 6 17 0 0.000000 -2.041024 -1.178346 7 17 0 0.000000 3.973026 -1.745504 8 17 0 3.440742 -1.986513 -1.745504 9 17 0 -3.440742 -1.986513 -1.745504 10 35 0 0.000000 2.525848 1.791216 11 35 0 2.187449 -1.262924 1.791216 12 35 0 -2.187449 -1.262924 1.791216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 4.008831 0.000000 3 Al 4.008831 4.008831 0.000000 4 Cl 2.303155 4.413204 2.303155 0.000000 5 Cl 2.303155 2.303155 4.413204 3.535157 0.000000 6 Cl 4.413204 2.303155 2.303155 3.535157 3.535157 7 Cl 2.094008 5.654341 5.654341 3.487598 3.487598 8 Cl 5.654341 5.654341 2.094008 3.487598 6.040734 9 Cl 5.654341 2.094008 5.654341 6.040734 3.487598 10 Br 2.268245 4.762685 4.762685 3.769439 3.769439 11 Br 4.762685 4.762685 2.268245 3.769439 5.447442 12 Br 4.762685 2.268245 4.762685 5.447442 3.769439 6 7 8 9 10 6 Cl 0.000000 7 Cl 6.040734 0.000000 8 Cl 3.487598 6.881483 0.000000 9 Cl 3.487598 6.881483 6.881483 0.000000 10 Br 5.447442 3.821350 6.686441 6.686441 0.000000 11 Br 3.769439 6.686441 3.821350 6.686441 4.374898 12 Br 3.769439 6.686441 6.686441 3.821350 4.374898 11 12 11 Br 0.000000 12 Br 4.374898 0.000000 Stoichiometry Al3Br3Cl6 Framework group C3V[3SGV(AlBrCl2)] Deg. of freedom 7 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 2.314500 0.551479 2 13 0 2.004416 -1.157250 0.551479 3 13 0 -2.004416 -1.157250 0.551479 4 17 0 -1.767579 1.020512 1.262663 5 17 0 1.767579 1.020512 1.262663 6 17 0 0.000000 -2.041024 1.262663 7 17 0 0.000000 3.973026 1.829821 8 17 0 -3.440742 -1.986513 1.829821 9 17 0 3.440742 -1.986513 1.829821 10 35 0 0.000000 2.525848 -1.706899 11 35 0 -2.187449 -1.262924 -1.706899 12 35 0 2.187449 -1.262924 -1.706899 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1555440 0.1555440 0.1251852 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (?A) (?A) (?B) (?A) (?A) (?B) (?B) (?A) (?A) (?A) (?A) (?B) (?A) (?A) (?B) (?A) (?A) (?B) (?A) (?A) (?B) (?A) (?A) (?B) (?A) (?A) (?B) (?B) (?A) (?A) (?A) (?A) (?B) (?B) (?A) (?A) (?B) (?A) (?A) (?B) (?A) (?A) (?B) (?A) (?A) (?B) (?A) (?A) (?A) (?A) (?B) (?B) (?A) (?A) (?A) (?A) (?B) (?B) (?B) (?A) (?A) (?B) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?A) (?A) (?B) (?A) (?A) (?B) (?B) (?A) (?A) (?B) (?A) (?A) Virtual (?B) (?A) (?A) (?A) (?A) (?B) (?A) (?A) (?B) (?B) (?A) (?A) (?B) (?A) (?A) (?B) (?B) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?A) (?A) (?B) (?A) (?A) (?B) (?A) (?A) (?B) (?A) (?A) (?A) (?A) (?B) (?B) (?B) (?A) (?A) (?A) (?A) (?B) (?B) (?A) (?A) (?A) (?A) (?B) (?A) (?A) (?B) (?B) (?A) (?A) (?B) (?B) (?A) (?A) (?B) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?A) (?A) (?A) (?A) (?B) (?A) (?A) (?B) (?A) (?A) (?B) (?B) (?A) (?A) (?B) (?B) (?A) (?A) (?A) (?A) (?B) (?A) (?A) (?B) (?A) (?A) (?B) (?A) (?A) (?B) (?A) (?A) Unable to determine electronic state: an orbital has unidentified symmetry. Alpha occ. eigenvalues -- -101.59739-101.59739-101.59739-101.54031-101.54031 Alpha occ. eigenvalues -- -101.54030 -56.16968 -56.16968 -56.16968 -9.53271 Alpha occ. eigenvalues -- -9.53271 -9.53270 -9.47413 -9.47413 -9.47411 Alpha occ. eigenvalues -- -7.29168 -7.29168 -7.29167 -7.28879 -7.28879 Alpha occ. eigenvalues -- -7.28877 -7.28663 -7.28663 -7.28661 -7.23377 Alpha occ. eigenvalues -- -7.23377 -7.23377 -7.22907 -7.22906 -7.22906 Alpha occ. eigenvalues -- -7.22887 -7.22887 -7.22885 -4.25683 -4.25683 Alpha occ. eigenvalues -- -4.25683 -2.81088 -2.81088 -2.81088 -2.80999 Alpha occ. eigenvalues -- -2.80998 -2.80998 -2.80836 -2.80836 -2.80836 Alpha occ. eigenvalues -- -0.91163 -0.89796 -0.89796 -0.84009 -0.84009 Alpha occ. eigenvalues -- -0.83843 -0.78440 -0.78314 -0.78314 -0.53285 Alpha occ. eigenvalues -- -0.53285 -0.48174 -0.47996 -0.44229 -0.43174 Alpha occ. eigenvalues -- -0.43174 -0.43150 -0.42096 -0.42096 -0.40065 Alpha occ. eigenvalues -- -0.40065 -0.38656 -0.38656 -0.37718 -0.36019 Alpha occ. eigenvalues -- -0.36019 -0.35810 -0.35116 -0.35116 -0.35080 Alpha occ. eigenvalues -- -0.33180 -0.32744 -0.32744 -0.32265 -0.31776 Alpha occ. eigenvalues -- -0.31776 Alpha virt. eigenvalues -- -0.08352 -0.05676 -0.05676 -0.01147 -0.01147 Alpha virt. eigenvalues -- -0.00894 0.00484 0.00484 0.02258 0.02776 Alpha virt. eigenvalues -- 0.06253 0.06253 0.06644 0.10706 0.10706 Alpha virt. eigenvalues -- 0.12468 0.14308 0.14858 0.14858 0.16373 Alpha virt. eigenvalues -- 0.16373 0.20068 0.20068 0.20173 0.29609 Alpha virt. eigenvalues -- 0.29798 0.29798 0.30870 0.32987 0.32987 Alpha virt. eigenvalues -- 0.33002 0.35539 0.35539 0.35801 0.37639 Alpha virt. eigenvalues -- 0.37639 0.42589 0.42589 0.44530 0.45845 Alpha virt. eigenvalues -- 0.46007 0.46232 0.46232 0.48541 0.48541 Alpha virt. eigenvalues -- 0.48578 0.49618 0.50744 0.50744 0.51376 Alpha virt. eigenvalues -- 0.51376 0.53201 0.54627 0.54627 0.57336 Alpha virt. eigenvalues -- 0.59581 0.59677 0.59677 0.61924 0.61969 Alpha virt. eigenvalues -- 0.63310 0.63310 0.65031 0.66069 0.66069 Alpha virt. eigenvalues -- 0.66800 0.66800 0.68076 0.68076 0.69541 Alpha virt. eigenvalues -- 0.69541 0.69736 0.80120 0.81193 0.81193 Alpha virt. eigenvalues -- 0.81838 0.81838 0.84053 0.84192 0.84192 Alpha virt. eigenvalues -- 0.84569 0.85299 0.85299 0.86075 0.86281 Alpha virt. eigenvalues -- 0.87902 0.87902 0.93281 0.95035 0.95243 Alpha virt. eigenvalues -- 0.95243 0.95769 0.95769 1.00869 1.04431 Alpha virt. eigenvalues -- 1.04431 1.11954 1.12963 1.12963 1.24446 Alpha virt. eigenvalues -- 1.26123 1.26123 19.43493 19.57284 19.57284 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.233806 -0.001590 -0.001590 0.188272 0.188272 0.003239 2 Al -0.001590 11.233806 -0.001590 0.003239 0.188272 0.188272 3 Al -0.001590 -0.001590 11.233806 0.188272 0.003239 0.188272 4 Cl 0.188272 0.003239 0.188272 16.934670 -0.017300 -0.017300 5 Cl 0.188272 0.188272 0.003239 -0.017300 16.934670 -0.017300 6 Cl 0.003239 0.188272 0.188272 -0.017300 -0.017300 16.934670 7 Cl 0.420583 -0.001356 -0.001356 -0.020592 -0.020592 -0.000008 8 Cl -0.001356 -0.001356 0.420583 -0.020592 -0.000008 -0.020592 9 Cl -0.001356 0.420583 -0.001356 -0.000008 -0.020592 -0.020592 10 Br 0.440150 0.002147 0.002147 -0.018132 -0.018132 -0.000080 11 Br 0.002147 0.002147 0.440150 -0.018132 -0.000080 -0.018132 12 Br 0.002147 0.440150 0.002147 -0.000080 -0.018132 -0.018132 7 8 9 10 11 12 1 Al 0.420583 -0.001356 -0.001356 0.440150 0.002147 0.002147 2 Al -0.001356 -0.001356 0.420583 0.002147 0.002147 0.440150 3 Al -0.001356 0.420583 -0.001356 0.002147 0.440150 0.002147 4 Cl -0.020592 -0.020592 -0.000008 -0.018132 -0.018132 -0.000080 5 Cl -0.020592 -0.000008 -0.020592 -0.018132 -0.000080 -0.018132 6 Cl -0.000008 -0.020592 -0.020592 -0.000080 -0.018132 -0.018132 7 Cl 16.824117 -0.000001 -0.000001 -0.016357 -0.000001 -0.000001 8 Cl -0.000001 16.824117 -0.000001 -0.000001 -0.016357 -0.000001 9 Cl -0.000001 -0.000001 16.824117 -0.000001 -0.000001 -0.016357 10 Br -0.016357 -0.000001 -0.000001 6.751210 -0.001215 -0.001215 11 Br -0.000001 -0.016357 -0.000001 -0.001215 6.751210 -0.001215 12 Br -0.000001 -0.000001 -0.016357 -0.001215 -0.001215 6.751210 Mulliken charges: 1 1 Al 0.527273 2 Al 0.527273 3 Al 0.527273 4 Cl -0.202316 5 Cl -0.202316 6 Cl -0.202316 7 Cl -0.184436 8 Cl -0.184436 9 Cl -0.184436 10 Br -0.140521 11 Br -0.140521 12 Br -0.140521 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.527273 2 Al 0.527273 3 Al 0.527273 4 Cl -0.202316 5 Cl -0.202316 6 Cl -0.202316 7 Cl -0.184436 8 Cl -0.184436 9 Cl -0.184436 10 Br -0.140521 11 Br -0.140521 12 Br -0.140521 Electronic spatial extent (au): = 6393.7614 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 1.3031 Tot= 1.3031 Quadrupole moment (field-independent basis, Debye-Ang): XX= -167.9656 YY= -167.9656 ZZ= -168.0982 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0442 YY= 0.0442 ZZ= -0.0884 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -27.1705 ZZZ= -188.1434 XYY= 0.0000 XXY= 27.1705 XXZ= -68.6639 XZZ= 0.0000 YZZ= 0.0000 YYZ= -68.6639 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4074.7994 YYYY= -4074.7994 ZZZZ= -2174.4103 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -23.7614 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -1358.2665 XXZZ= -1071.3991 YYZZ= -1071.3991 XXYZ= 23.7614 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.661233848575D+03 E-N=-1.169683464962D+04 KE= 3.494800982120D+03 Symmetry A' KE= 2.217445523941D+03 Symmetry A" KE= 1.277355458179D+03 1\1\GINC-CX1-29-15-3\FOpt\RB3LYP\Gen\Al3Br3Cl6\SCAN-USER-1\18-Dec-2014 \0\\# opt b3lyp/gen geom=connectivity integral=grid=ultrafine pseudo=r ead gfinput\\Al3Cl6Br3 optimisation\\0,1\Al,-0.0000000011,2.3144997791 ,-0.4671614056\Al,-2.0044156052,-1.1572498904,-0.4671614056\Al,2.00441 56062,-1.1572498886,-0.4671614056\Cl,1.7675787143,1.0205120476,-1.1783 459369\Cl,-1.7675787152,1.020512046,-1.1783459369\Cl,0.0000000009,-2.0 410240935,-1.1783459369\Cl,-0.0000000018,3.9730261676,-1.7455041727\Cl ,3.4407415919,-1.9865130822,-1.7455041727\Cl,-3.4407415901,-1.98651308 54,-1.7455041727\Br,-0.0000000012,2.525848451,1.7912159999\Br,2.187448 9252,-1.2629242245,1.7912159999\Br,-2.1874489241,-1.2629242265,1.79121 59999\\Version=ES64L-G09RevD.01\HF=-3528.6207678\RMSD=8.851e-09\RMSF=1 .715e-06\Dipole=0.,0.,-0.5126734\Quadrupole=0.0328702,0.0328702,-0.065 7405,0.,0.,0.\PG=C03V [3SGV(Al1Br1Cl2)]\\@ Standing in the middle of the road is very dangerous; you get knocked down by the traffic from both sides. -- Margaret Thatcher Job cpu time: 0 days 0 hours 9 minutes 7.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 2 Normal termination of Gaussian 09 at Thu Dec 18 14:04:23 2014.