Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/105393/Gau-30955.inp" -scrdir="/home/scan-user-1/run/105393/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 30956. 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 6-Feb-2015 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.8768458.cx1b/rwf ----------------------------------------------------- # opt b3lyp/gen geom=connectivity pseudo=read gfinput ----------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,71=1,74=-5,82=7/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------- JNN_AlCl2Brisomer4_1_opt_631Gpp ------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al -3.96213 2.69744 -1.401 Al -2.32689 1.72429 0.48803 Cl -3.16222 0.65589 -1.28654 Cl -0.09915 1.49022 0.48938 Cl -6.20213 2.69747 -1.401 Br -3.16545 3.82408 -3.35242 Cl -3.16924 0.86363 2.37677 Br -3.2251 3.77541 0.4273 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.1956 estimate D2E/DX2 ! ! R2 R(1,5) 2.24 estimate D2E/DX2 ! ! R3 R(1,6) 2.39 estimate D2E/DX2 ! ! R4 R(1,8) 2.2468 estimate D2E/DX2 ! ! R5 R(2,3) 2.2335 estimate D2E/DX2 ! ! R6 R(2,4) 2.24 estimate D2E/DX2 ! ! R7 R(2,7) 2.24 estimate D2E/DX2 ! ! R8 R(2,8) 2.24 estimate D2E/DX2 ! ! A1 A(3,1,5) 111.3663 estimate D2E/DX2 ! ! A2 A(3,1,6) 111.0655 estimate D2E/DX2 ! ! A3 A(3,1,8) 106.5103 estimate D2E/DX2 ! ! A4 A(5,1,6) 109.4712 estimate D2E/DX2 ! ! A5 A(5,1,8) 109.1495 estimate D2E/DX2 ! ! A6 A(6,1,8) 109.2021 estimate D2E/DX2 ! ! A7 A(3,2,4) 108.8111 estimate D2E/DX2 ! ! A8 A(3,2,7) 110.2126 estimate D2E/DX2 ! ! A9 A(3,2,8) 105.4568 estimate D2E/DX2 ! ! A10 A(4,2,7) 109.4712 estimate D2E/DX2 ! ! A11 A(4,2,8) 119.6363 estimate D2E/DX2 ! ! A12 A(7,2,8) 102.9379 estimate D2E/DX2 ! ! A13 A(1,3,2) 74.5076 estimate D2E/DX2 ! ! A14 A(1,8,2) 73.3972 estimate D2E/DX2 ! ! D1 D(5,1,3,2) -121.6804 estimate D2E/DX2 ! ! D2 D(6,1,3,2) 116.0261 estimate D2E/DX2 ! ! D3 D(8,1,3,2) -2.7758 estimate D2E/DX2 ! ! D4 D(3,1,8,2) 2.7832 estimate D2E/DX2 ! ! D5 D(5,1,8,2) 123.1267 estimate D2E/DX2 ! ! D6 D(6,1,8,2) -117.2308 estimate D2E/DX2 ! ! D7 D(4,2,3,1) -126.7388 estimate D2E/DX2 ! ! D8 D(7,2,3,1) 113.2169 estimate D2E/DX2 ! ! D9 D(8,2,3,1) 2.7696 estimate D2E/DX2 ! ! D10 D(3,2,8,1) -2.7217 estimate D2E/DX2 ! ! D11 D(4,2,8,1) 120.1128 estimate D2E/DX2 ! ! D12 D(7,2,8,1) -118.2736 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 44 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.962130 2.697438 -1.400997 2 13 0 -2.326890 1.724287 0.488033 3 17 0 -3.162217 0.655891 -1.286544 4 17 0 -0.099154 1.490217 0.489381 5 17 0 -6.202130 2.697466 -1.400997 6 35 0 -3.165450 3.824084 -3.352424 7 17 0 -3.169239 0.863628 2.376767 8 35 0 -3.225102 3.775415 0.427303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.681319 0.000000 3 Cl 2.195649 2.233465 0.000000 4 Cl 4.466934 2.240000 3.637632 0.000000 5 Cl 2.240000 4.419615 3.663632 6.502100 0.000000 6 Br 2.390000 4.456619 3.782237 5.441377 3.781371 7 Cl 4.273528 2.240000 3.669204 3.657904 5.180047 8 Br 2.246759 2.240000 3.559867 3.872666 3.656139 6 7 8 6 Br 0.000000 7 Cl 6.448872 0.000000 8 Br 3.780511 3.504573 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.955764 0.422485 0.270075 2 13 0 1.637854 -0.251866 0.181366 3 17 0 0.309757 -0.140770 1.973623 4 17 0 2.603971 -2.271951 0.122402 5 17 0 -1.826877 2.468201 0.541748 6 35 0 -2.719470 -1.158413 -0.049620 7 17 0 3.220306 1.329687 0.291508 8 35 0 0.374074 0.422244 -1.540852 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5481882 0.2885603 0.2535318 General basis read from cards: (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 13 No pseudopotential on this center. 2 13 No pseudopotential on this center. 3 17 No pseudopotential on this center. 4 17 No pseudopotential on this center. 5 17 No pseudopotential on this center. 6 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 7 17 No pseudopotential on this center. 8 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 6 0 S 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 **** 7 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 8 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 800.4571578402 Hartrees. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 695 LenP2D= 4163. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 2.49D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.34918224 A.U. after 13 cycles NFock= 13 Conv=0.33D-08 -V/T= 2.0097 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.62955-101.53229-101.52654-101.52426 -56.18288 Alpha occ. eigenvalues -- -56.17685 -9.56577 -9.46379 -9.45817 -9.45602 Alpha occ. eigenvalues -- -7.32446 -7.32230 -7.31906 -7.22400 -7.21873 Alpha occ. eigenvalues -- -7.21856 -7.21824 -7.21603 -7.21313 -7.21300 Alpha occ. eigenvalues -- -7.21107 -7.21082 -4.27123 -4.26753 -2.82546 Alpha occ. eigenvalues -- -2.82468 -2.82198 -2.82170 -2.82069 -2.81827 Alpha occ. eigenvalues -- -0.94591 -0.90827 -0.82078 -0.81420 -0.81036 Alpha occ. eigenvalues -- -0.76531 -0.56042 -0.52163 -0.48707 -0.46634 Alpha occ. eigenvalues -- -0.45825 -0.42839 -0.41769 -0.39782 -0.38134 Alpha occ. eigenvalues -- -0.36299 -0.34482 -0.34341 -0.33595 -0.33413 Alpha occ. eigenvalues -- -0.33078 -0.32364 -0.31198 -0.30763 Alpha virt. eigenvalues -- -0.09516 -0.06236 -0.03365 -0.03220 -0.01377 Alpha virt. eigenvalues -- 0.03156 0.03972 0.04926 0.07064 0.09471 Alpha virt. eigenvalues -- 0.11207 0.11994 0.15287 0.15818 0.16965 Alpha virt. eigenvalues -- 0.21900 0.30890 0.31544 0.31799 0.32560 Alpha virt. eigenvalues -- 0.33008 0.33274 0.36960 0.37785 0.39790 Alpha virt. eigenvalues -- 0.42193 0.42527 0.45161 0.46637 0.48259 Alpha virt. eigenvalues -- 0.48871 0.51257 0.53035 0.53648 0.53786 Alpha virt. eigenvalues -- 0.54974 0.56318 0.58145 0.59902 0.60211 Alpha virt. eigenvalues -- 0.61354 0.62811 0.64428 0.65265 0.66783 Alpha virt. eigenvalues -- 0.67329 0.69098 0.74265 0.80170 0.81243 Alpha virt. eigenvalues -- 0.82335 0.86258 0.86502 0.86913 0.87053 Alpha virt. eigenvalues -- 0.87130 0.87458 0.89381 0.91634 0.93403 Alpha virt. eigenvalues -- 0.93517 0.94028 0.98444 1.06685 1.10055 Alpha virt. eigenvalues -- 1.16391 1.18610 1.20953 19.25196 19.80541 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.589766 -0.170737 0.207694 -0.011377 0.390933 0.431431 2 Al -0.170737 11.525919 0.204000 0.390493 -0.014221 -0.009151 3 Cl 0.207694 0.204000 16.658125 -0.017290 -0.016252 -0.018315 4 Cl -0.011377 0.390493 -0.017290 16.925618 -0.000003 -0.000022 5 Cl 0.390933 -0.014221 -0.016252 -0.000003 16.947376 -0.022704 6 Br 0.431431 -0.009151 -0.018315 -0.000022 -0.022704 6.844239 7 Cl -0.010983 0.392659 -0.016033 -0.022314 0.000023 -0.000005 8 Br 0.238512 0.250434 -0.023475 -0.011753 -0.020308 -0.024359 7 8 1 Al -0.010983 0.238512 2 Al 0.392659 0.250434 3 Cl -0.016033 -0.023475 4 Cl -0.022314 -0.011753 5 Cl 0.000023 -0.020308 6 Br -0.000005 -0.024359 7 Cl 16.958888 -0.030569 8 Br -0.030569 6.417452 Mulliken charges: 1 1 Al 0.334762 2 Al 0.430604 3 Cl 0.021545 4 Cl -0.253353 5 Cl -0.264845 6 Br -0.201114 7 Cl -0.271665 8 Br 0.204066 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.334762 2 Al 0.430604 3 Cl 0.021545 4 Cl -0.253353 5 Cl -0.264845 6 Br -0.201114 7 Cl -0.271665 8 Br 0.204066 Electronic spatial extent (au): = 3025.9396 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0289 Y= -0.2371 Z= -0.6796 Tot= 0.7204 Quadrupole moment (field-independent basis, Debye-Ang): XX= -127.3575 YY= -118.2528 ZZ= -97.8303 XY= 1.5790 XZ= -0.6806 YZ= -2.5846 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.8773 YY= -3.7726 ZZ= 16.6499 XY= 1.5790 XZ= -0.6806 YZ= -2.5846 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -101.4745 YYY= -29.0521 ZZZ= -54.1911 XYY= -30.2810 XXY= -10.4372 XXZ= -24.0771 XZZ= -23.2770 YZZ= -7.6307 YYZ= -23.4833 XYZ= 0.8468 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2880.5915 YYYY= -1344.2372 ZZZZ= -612.5437 XXXY= 116.6920 XXXZ= -22.0782 YYYX= 142.4027 YYYZ= -28.1695 ZZZX= -16.5652 ZZZY= -32.7498 XXYY= -715.0233 XXZZ= -555.5548 YYZZ= -332.1375 XXYZ= -13.1695 YYXZ= -2.0456 ZZXY= 36.6661 N-N= 8.004571578402D+02 E-N=-7.183983691227D+03 KE= 2.329777680623D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 695 LenP2D= 4163. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.069855387 0.018165294 -0.083186530 2 13 0.061811219 -0.069950038 0.067122815 3 17 0.002164598 -0.002039432 0.002223032 4 17 -0.033856920 0.008151318 -0.005049659 5 17 0.032081773 -0.003327499 0.003799801 6 35 -0.002645123 -0.011225833 0.017145939 7 17 0.008771665 0.009620904 -0.027637922 8 35 0.001528175 0.050605286 0.025582523 ------------------------------------------------------------------- Cartesian Forces: Max 0.083186530 RMS 0.036647922 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.048364080 RMS 0.020615296 Search for a local minimum. Step number 1 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01771 0.07475 0.08882 0.12605 0.12742 Eigenvalues --- 0.13304 0.15016 0.15710 0.17088 0.17088 Eigenvalues --- 0.17088 0.17297 0.18088 0.18161 0.18224 Eigenvalues --- 0.18531 0.19957 0.25000 RFO step: Lambda=-6.39823027D-02 EMin= 1.77128356D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.571 Iteration 1 RMS(Cart)= 0.05249754 RMS(Int)= 0.00124188 Iteration 2 RMS(Cart)= 0.00133489 RMS(Int)= 0.00042324 Iteration 3 RMS(Cart)= 0.00000125 RMS(Int)= 0.00042324 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00042324 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.14918 0.01794 0.00000 0.04163 0.04182 4.19100 R2 4.23299 -0.03208 0.00000 -0.07802 -0.07802 4.15496 R3 4.51645 -0.02017 0.00000 -0.07541 -0.07541 4.44104 R4 4.24576 0.04814 0.00000 0.14511 0.14498 4.39074 R5 4.22064 0.01281 0.00000 0.03298 0.03311 4.25375 R6 4.23299 -0.03453 0.00000 -0.08397 -0.08397 4.14902 R7 4.23299 -0.03030 0.00000 -0.07369 -0.07369 4.15930 R8 4.23299 0.04836 0.00000 0.14460 0.14441 4.37740 A1 1.94371 0.00503 0.00000 0.00576 0.00530 1.94901 A2 1.93846 0.00243 0.00000 0.00126 0.00094 1.93940 A3 1.85896 -0.03400 0.00000 -0.06690 -0.06705 1.79191 A4 1.91063 0.00911 0.00000 0.03270 0.03231 1.94294 A5 1.90502 0.00915 0.00000 0.01368 0.01310 1.91811 A6 1.90594 0.00758 0.00000 0.01148 0.01089 1.91682 A7 1.89911 0.00897 0.00000 0.00868 0.00758 1.90669 A8 1.92357 0.00089 0.00000 0.00169 0.00196 1.92553 A9 1.84057 -0.03164 0.00000 -0.06219 -0.06264 1.77792 A10 1.91063 0.00837 0.00000 0.03159 0.03134 1.94197 A11 2.08805 0.00014 0.00000 -0.00873 -0.00948 2.07857 A12 1.79661 0.01235 0.00000 0.02767 0.02746 1.82406 A13 1.30040 0.03908 0.00000 0.08463 0.08574 1.38614 A14 1.28102 0.02679 0.00000 0.04526 0.04467 1.32569 D1 -2.12372 0.00952 0.00000 0.02989 0.02969 -2.09403 D2 2.02504 -0.00742 0.00000 -0.01702 -0.01675 2.00829 D3 -0.04845 0.00261 0.00000 0.00877 0.00853 -0.03992 D4 0.04858 -0.00289 0.00000 -0.00959 -0.00927 0.03931 D5 2.14897 -0.01147 0.00000 -0.03378 -0.03378 2.11519 D6 -2.04606 0.00960 0.00000 0.02104 0.02118 -2.02488 D7 -2.21201 0.01273 0.00000 0.03824 0.03810 -2.17391 D8 1.97601 -0.00366 0.00000 -0.00693 -0.00679 1.96922 D9 0.04834 -0.00255 0.00000 -0.00863 -0.00842 0.03992 D10 -0.04750 0.00270 0.00000 0.00915 0.00889 -0.03861 D11 2.09636 -0.01220 0.00000 -0.03845 -0.03783 2.05853 D12 -2.06426 0.00881 0.00000 0.01982 0.02030 -2.04396 Item Value Threshold Converged? Maximum Force 0.048364 0.000450 NO RMS Force 0.020615 0.000300 NO Maximum Displacement 0.127624 0.001800 NO RMS Displacement 0.053145 0.001200 NO Predicted change in Energy=-2.917648D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -4.012506 2.734221 -1.462870 2 13 0 -2.285134 1.688088 0.555569 3 17 0 -3.165293 0.694468 -1.262393 4 17 0 -0.100079 1.478819 0.508130 5 17 0 -6.210930 2.705998 -1.441234 6 35 0 -3.190557 3.807346 -3.385303 7 17 0 -3.131228 0.813711 2.389695 8 35 0 -3.216585 3.805775 0.438928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.855224 0.000000 3 Cl 2.217781 2.250987 0.000000 4 Cl 4.557187 2.195566 3.625672 0.000000 5 Cl 2.198712 4.520535 3.654332 6.530581 0.000000 6 Br 2.350096 4.565252 3.767943 5.489255 3.756997 7 Cl 4.394003 2.201006 3.654193 3.629121 5.267004 8 Br 2.323478 2.316421 3.546456 3.890003 3.702786 6 7 8 6 Br 0.000000 7 Cl 6.505073 0.000000 8 Br 3.824320 3.572846 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.042748 0.432360 0.264942 2 13 0 1.729272 -0.247539 0.187826 3 17 0 0.309097 -0.131027 1.930374 4 17 0 2.644459 -2.242496 0.132242 5 17 0 -1.885134 2.443497 0.547871 6 35 0 -2.736539 -1.169871 -0.029806 7 17 0 3.258284 1.328238 0.341045 8 35 0 0.380001 0.422092 -1.571966 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5504731 0.2809780 0.2488588 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 796.7561340989 Hartrees. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 695 LenP2D= 4157. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 3.24D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000505 0.000786 -0.003298 Ang= 0.39 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.37928210 A.U. after 11 cycles NFock= 11 Conv=0.65D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 695 LenP2D= 4157. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.048907081 0.015409536 -0.053213872 2 13 0.040168463 -0.045442533 0.048709205 3 17 0.001668282 -0.000362443 0.002506429 4 17 -0.025942648 0.006848631 -0.003946410 5 17 0.025061633 -0.002568898 0.003447869 6 35 -0.001229909 -0.007631652 0.012090565 7 17 0.006700628 0.008406756 -0.021849116 8 35 0.002480631 0.025340603 0.012255331 ------------------------------------------------------------------- Cartesian Forces: Max 0.053213872 RMS 0.024580515 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026875368 RMS 0.013820822 Search for a local minimum. Step number 2 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.01D-02 DEPred=-2.92D-02 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 3.10D-01 DXNew= 5.0454D-01 9.3141D-01 Trust test= 1.03D+00 RLast= 3.10D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.09458518 RMS(Int)= 0.02041261 Iteration 2 RMS(Cart)= 0.02108801 RMS(Int)= 0.00258585 Iteration 3 RMS(Cart)= 0.00019449 RMS(Int)= 0.00258393 Iteration 4 RMS(Cart)= 0.00000033 RMS(Int)= 0.00258393 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.19100 0.01227 0.08365 0.00000 0.08493 4.27593 R2 4.15496 -0.02499 -0.15605 0.00000 -0.15605 3.99892 R3 4.44104 -0.01380 -0.15082 0.00000 -0.15082 4.29022 R4 4.39074 0.02688 0.28996 0.00000 0.28903 4.67977 R5 4.25375 0.00813 0.06623 0.00000 0.06724 4.32099 R6 4.14902 -0.02639 -0.16794 0.00000 -0.16794 3.98108 R7 4.15930 -0.02412 -0.14738 0.00000 -0.14738 4.01192 R8 4.37740 0.02638 0.28883 0.00000 0.28764 4.66505 A1 1.94901 0.00234 0.01061 0.00000 0.00784 1.95685 A2 1.93940 0.00085 0.00188 0.00000 0.00026 1.93966 A3 1.79191 -0.02298 -0.13409 0.00000 -0.13481 1.65710 A4 1.94294 0.00825 0.06462 0.00000 0.06220 2.00515 A5 1.91811 0.00527 0.02619 0.00000 0.02254 1.94065 A6 1.91682 0.00416 0.02177 0.00000 0.01822 1.93504 A7 1.90669 0.00529 0.01516 0.00000 0.00857 1.91527 A8 1.92553 0.00036 0.00392 0.00000 0.00547 1.93100 A9 1.77792 -0.02124 -0.12529 0.00000 -0.12767 1.65025 A10 1.94197 0.00798 0.06268 0.00000 0.06100 2.00297 A11 2.07857 -0.00243 -0.01896 0.00000 -0.02328 2.05529 A12 1.82406 0.00792 0.05491 0.00000 0.05327 1.87733 A13 1.38614 0.02582 0.17148 0.00000 0.17816 1.56430 A14 1.32569 0.01854 0.08933 0.00000 0.08529 1.41098 D1 -2.09403 0.00765 0.05938 0.00000 0.05796 -2.03607 D2 2.00829 -0.00556 -0.03349 0.00000 -0.03186 1.97643 D3 -0.03992 0.00187 0.01706 0.00000 0.01562 -0.02430 D4 0.03931 -0.00200 -0.01854 0.00000 -0.01651 0.02280 D5 2.11519 -0.00925 -0.06755 0.00000 -0.06723 2.04796 D6 -2.02488 0.00733 0.04236 0.00000 0.04310 -1.98178 D7 -2.17391 0.01086 0.07619 0.00000 0.07481 -2.09910 D8 1.96922 -0.00286 -0.01358 0.00000 -0.01280 1.95642 D9 0.03992 -0.00184 -0.01684 0.00000 -0.01556 0.02436 D10 -0.03861 0.00190 0.01779 0.00000 0.01606 -0.02255 D11 2.05853 -0.00898 -0.07566 0.00000 -0.07161 1.98692 D12 -2.04396 0.00685 0.04060 0.00000 0.04339 -2.00058 Item Value Threshold Converged? Maximum Force 0.026875 0.000450 NO RMS Force 0.013821 0.000300 NO Maximum Displacement 0.257068 0.001800 NO RMS Displacement 0.109750 0.001200 NO Predicted change in Energy=-2.325891D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -4.113082 2.806862 -1.589167 2 13 0 -2.201276 1.613462 0.691604 3 17 0 -3.169893 0.785877 -1.207154 4 17 0 -0.105631 1.450851 0.550157 5 17 0 -6.226712 2.724137 -1.527848 6 35 0 -3.248485 3.774749 -3.451925 7 17 0 -3.048576 0.713017 2.417433 8 35 0 -3.198656 3.859471 0.457422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.206418 0.000000 3 Cl 2.262724 2.286568 0.000000 4 Cl 4.740795 2.106699 3.594444 0.000000 5 Cl 2.116137 4.729027 3.633709 6.588398 0.000000 6 Br 2.270287 4.789221 3.738788 5.594166 3.698066 7 Cl 4.644373 2.123018 3.627348 3.562590 5.450724 8 Br 2.476427 2.468636 3.495514 3.921333 3.794655 6 7 8 6 Br 0.000000 7 Cl 6.622955 0.000000 8 Br 3.910583 3.710032 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.217837 0.447118 0.255047 2 13 0 1.914500 -0.236068 0.201743 3 17 0 0.310854 -0.111634 1.826930 4 17 0 2.727973 -2.178743 0.152228 5 17 0 -2.003163 2.388056 0.561735 6 35 0 -2.775641 -1.186265 0.011097 7 17 0 3.340290 1.319281 0.436730 8 35 0 0.391417 0.419637 -1.627036 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5586954 0.2660670 0.2394070 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 791.2827955651 Hartrees. Warning! Br atom 6 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 691 LenP2D= 4122. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.16D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 0.000963 0.001230 -0.006102 Ang= 0.72 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.40707952 A.U. after 12 cycles NFock= 12 Conv=0.61D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 691 LenP2D= 4122. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.014297395 0.006504427 -0.007571615 2 13 0.005058842 -0.009538373 0.016160270 3 17 0.000585874 0.000308924 0.001800618 4 17 -0.004073331 0.004216915 -0.003053825 5 17 0.005983167 -0.001797526 0.003260040 6 35 0.003862675 0.000645534 -0.001453903 7 17 0.000358291 0.003210606 -0.006890573 8 35 0.002521877 -0.003550507 -0.002251013 ------------------------------------------------------------------- Cartesian Forces: Max 0.016160270 RMS 0.006049166 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007446588 RMS 0.004191057 Search for a local minimum. Step number 3 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01731 0.08776 0.09319 0.10268 0.12766 Eigenvalues --- 0.14485 0.15164 0.15467 0.15508 0.15609 Eigenvalues --- 0.16069 0.16674 0.17025 0.17088 0.17287 Eigenvalues --- 0.18164 0.19683 0.23237 RFO step: Lambda=-3.04944374D-03 EMin= 1.73127245D-02 Quartic linear search produced a step of 0.28558. Iteration 1 RMS(Cart)= 0.04510018 RMS(Int)= 0.00188129 Iteration 2 RMS(Cart)= 0.00154223 RMS(Int)= 0.00122076 Iteration 3 RMS(Cart)= 0.00000082 RMS(Int)= 0.00122076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.27593 0.00405 0.02425 0.01318 0.03780 4.31373 R2 3.99892 -0.00581 -0.04456 -0.01366 -0.05822 3.94069 R3 4.29022 0.00294 -0.04307 0.06892 0.02585 4.31607 R4 4.67977 0.00073 0.08254 -0.02739 0.05491 4.73467 R5 4.32099 0.00185 0.01920 0.00421 0.02369 4.34467 R6 3.98108 -0.00417 -0.04796 -0.00017 -0.04812 3.93296 R7 4.01192 -0.00711 -0.04209 -0.02399 -0.06608 3.94585 R8 4.66505 -0.00056 0.08215 -0.03792 0.04389 4.70893 A1 1.95685 -0.00100 0.00224 -0.01385 -0.01334 1.94351 A2 1.93966 -0.00076 0.00008 -0.00390 -0.00449 1.93518 A3 1.65710 -0.00722 -0.03850 -0.02625 -0.06526 1.59184 A4 2.00515 0.00669 0.01776 0.04496 0.06197 2.06711 A5 1.94065 -0.00008 0.00644 -0.01142 -0.00707 1.93359 A6 1.93504 -0.00018 0.00520 -0.00340 0.00054 1.93559 A7 1.91527 0.00100 0.00245 -0.00322 -0.00461 1.91066 A8 1.93100 -0.00048 0.00156 -0.00130 0.00077 1.93177 A9 1.65025 -0.00633 -0.03646 -0.02138 -0.05906 1.59120 A10 2.00297 0.00700 0.01742 0.04714 0.06415 2.06712 A11 2.05529 -0.00502 -0.00665 -0.03982 -0.04823 2.00706 A12 1.87733 0.00144 0.01521 0.00619 0.02081 1.89814 A13 1.56430 0.00670 0.05088 0.01752 0.07058 1.63489 A14 1.41098 0.00688 0.02436 0.03035 0.05408 1.46506 D1 -2.03607 0.00471 0.01655 0.03507 0.05039 -1.98568 D2 1.97643 -0.00298 -0.00910 -0.01155 -0.02002 1.95641 D3 -0.02430 0.00079 0.00446 0.00547 0.00935 -0.01495 D4 0.02280 -0.00075 -0.00471 -0.00503 -0.00895 0.01384 D5 2.04796 -0.00531 -0.01920 -0.03610 -0.05446 1.99351 D6 -1.98178 0.00346 0.01231 0.01228 0.02463 -1.95715 D7 -2.09910 0.00745 0.02136 0.04978 0.07041 -2.02869 D8 1.95642 -0.00205 -0.00365 -0.00820 -0.01148 1.94494 D9 0.02436 -0.00078 -0.00444 -0.00541 -0.00933 0.01503 D10 -0.02255 0.00073 0.00459 0.00492 0.00880 -0.01374 D11 1.98692 -0.00369 -0.02045 -0.02544 -0.04288 1.94403 D12 -2.00058 0.00332 0.01239 0.01304 0.02624 -1.97433 Item Value Threshold Converged? Maximum Force 0.007447 0.000450 NO RMS Force 0.004191 0.000300 NO Maximum Displacement 0.112447 0.001800 NO RMS Displacement 0.045216 0.001200 NO Predicted change in Energy=-2.537272D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -4.150626 2.834312 -1.637166 2 13 0 -2.182600 1.572572 0.751108 3 17 0 -3.180818 0.819448 -1.178201 4 17 0 -0.113779 1.489213 0.540017 5 17 0 -6.228986 2.723762 -1.507620 6 35 0 -3.225675 3.777227 -3.500461 7 17 0 -3.047952 0.677128 2.427207 8 35 0 -3.181877 3.834762 0.445636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.342001 0.000000 3 Cl 2.282729 2.299102 0.000000 4 Cl 4.779702 2.081232 3.578769 0.000000 5 Cl 2.085326 4.774970 3.609190 6.566025 0.000000 6 Br 2.283964 4.901464 3.760766 5.589667 3.755140 7 Cl 4.731644 2.088052 3.610661 3.581946 5.458072 8 Br 2.505481 2.491861 3.424757 3.863125 3.786080 6 7 8 6 Br 0.000000 7 Cl 6.691744 0.000000 8 Br 3.946760 3.730309 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.273985 0.491442 0.235588 2 13 0 1.986565 -0.241655 0.216972 3 17 0 0.316274 -0.041482 1.784111 4 17 0 2.670859 -2.206818 0.179481 5 17 0 -1.949288 2.448782 0.483314 6 35 0 -2.821781 -1.177885 0.050744 7 17 0 3.385019 1.294306 0.429361 8 35 0 0.408861 0.359067 -1.615882 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5606097 0.2640722 0.2357183 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 790.6992705483 Hartrees. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 688 LenP2D= 4105. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.92D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999877 0.014115 0.000236 0.006900 Ang= 1.80 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41024838 A.U. after 11 cycles NFock= 11 Conv=0.67D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 688 LenP2D= 4105. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.002151003 0.004831756 -0.002475402 2 13 -0.002833768 0.000469178 0.002073700 3 17 0.000030607 -0.001538700 -0.000188594 4 17 0.003727301 0.002184111 -0.001989005 5 17 -0.002818666 -0.001134430 0.001752792 6 35 0.000688478 -0.000929679 0.001673315 7 17 -0.002310589 -0.001087223 0.001431161 8 35 0.001365633 -0.002795014 -0.002277966 ------------------------------------------------------------------- Cartesian Forces: Max 0.004831756 RMS 0.002155921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003829659 RMS 0.001843267 Search for a local minimum. Step number 4 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -3.17D-03 DEPred=-2.54D-03 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 2.42D-01 DXNew= 8.4853D-01 7.2728D-01 Trust test= 1.25D+00 RLast= 2.42D-01 DXMaxT set to 7.27D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01722 0.06711 0.09606 0.11009 0.12750 Eigenvalues --- 0.13245 0.14467 0.14625 0.14654 0.14702 Eigenvalues --- 0.16820 0.17014 0.17088 0.17099 0.18220 Eigenvalues --- 0.19380 0.19758 0.23742 RFO step: Lambda=-8.12129869D-04 EMin= 1.72231515D-02 Quartic linear search produced a step of 0.13733. Iteration 1 RMS(Cart)= 0.02284431 RMS(Int)= 0.00041473 Iteration 2 RMS(Cart)= 0.00035722 RMS(Int)= 0.00024147 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00024147 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.31373 0.00169 0.00519 0.01003 0.01523 4.32896 R2 3.94069 0.00298 -0.00800 0.01792 0.00992 3.95061 R3 4.31607 -0.00147 0.00355 -0.02299 -0.01944 4.29663 R4 4.73467 -0.00201 0.00754 -0.01379 -0.00625 4.72842 R5 4.34467 0.00088 0.00325 0.00593 0.00918 4.35386 R6 3.93296 0.00382 -0.00661 0.02308 0.01647 3.94943 R7 3.94585 0.00257 -0.00907 0.01554 0.00646 3.95231 R8 4.70893 -0.00208 0.00603 -0.01389 -0.00786 4.70107 A1 1.94351 -0.00113 -0.00183 -0.00909 -0.01124 1.93227 A2 1.93518 -0.00109 -0.00062 -0.00529 -0.00599 1.92919 A3 1.59184 -0.00064 -0.00896 -0.00664 -0.01574 1.57610 A4 2.06711 0.00318 0.00851 0.02158 0.03005 2.09716 A5 1.93359 -0.00057 -0.00097 -0.00534 -0.00671 1.92688 A6 1.93559 -0.00079 0.00007 -0.00283 -0.00289 1.93269 A7 1.91066 -0.00014 -0.00063 -0.00137 -0.00286 1.90780 A8 1.93177 -0.00079 0.00011 -0.00353 -0.00335 1.92842 A9 1.59120 -0.00045 -0.00811 -0.00574 -0.01407 1.57712 A10 2.06712 0.00369 0.00881 0.02496 0.03378 2.10090 A11 2.00706 -0.00379 -0.00662 -0.02837 -0.03521 1.97185 A12 1.89814 0.00038 0.00286 0.00608 0.00886 1.90700 A13 1.63489 -0.00012 0.00969 0.00212 0.01197 1.64686 A14 1.46506 0.00122 0.00743 0.01037 0.01795 1.48301 D1 -1.98568 0.00159 0.00692 0.01421 0.02084 -1.96485 D2 1.95641 -0.00086 -0.00275 -0.00306 -0.00572 1.95069 D3 -0.01495 0.00047 0.00128 0.00380 0.00497 -0.00997 D4 0.01384 -0.00043 -0.00123 -0.00348 -0.00459 0.00925 D5 1.99351 -0.00204 -0.00748 -0.01716 -0.02442 1.96908 D6 -1.95715 0.00117 0.00338 0.00560 0.00895 -1.94819 D7 -2.02869 0.00383 0.00967 0.02944 0.03902 -1.98967 D8 1.94494 -0.00038 -0.00158 -0.00018 -0.00167 1.94327 D9 0.01503 -0.00047 -0.00128 -0.00382 -0.00500 0.01003 D10 -0.01374 0.00042 0.00121 0.00344 0.00455 -0.00919 D11 1.94403 -0.00077 -0.00589 -0.00706 -0.01218 1.93186 D12 -1.97433 0.00137 0.00360 0.00838 0.01207 -1.96227 Item Value Threshold Converged? Maximum Force 0.003830 0.000450 NO RMS Force 0.001843 0.000300 NO Maximum Displacement 0.074926 0.001800 NO RMS Displacement 0.022874 0.001200 NO Predicted change in Energy=-4.545498D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -4.154020 2.844379 -1.650434 2 13 0 -2.184787 1.559129 0.763755 3 17 0 -3.187630 0.822490 -1.175294 4 17 0 -0.108997 1.528862 0.522810 5 17 0 -6.234742 2.726247 -1.485676 6 35 0 -3.205110 3.767089 -3.499161 7 17 0 -3.068920 0.660186 2.432427 8 35 0 -3.168105 3.820043 0.432094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.370172 0.000000 3 Cl 2.290787 2.303962 0.000000 4 Cl 4.776587 2.089946 3.586153 0.000000 5 Cl 2.090575 4.777472 3.606317 6.556866 0.000000 6 Br 2.273679 4.908014 3.751177 5.547235 3.783668 7 Cl 4.755827 2.091472 3.613320 3.627999 5.444499 8 Br 2.502175 2.487699 3.401383 3.823072 3.778690 6 7 8 6 Br 0.000000 7 Cl 6.697397 0.000000 8 Br 3.931786 3.741105 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.288760 0.504891 0.219661 2 13 0 1.998398 -0.238478 0.227034 3 17 0 0.312157 0.000700 1.778687 4 17 0 2.626171 -2.231574 0.190358 5 17 0 -1.920176 2.487448 0.422850 6 35 0 -2.817677 -1.171788 0.075531 7 17 0 3.394743 1.306688 0.419222 8 35 0 0.410691 0.313536 -1.606846 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5584527 0.2660552 0.2358368 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 789.5144198816 Hartrees. Warning! Br atom 6 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 687 LenP2D= 4100. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.04D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999947 0.009906 0.000084 0.002818 Ang= 1.18 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41084818 A.U. after 10 cycles NFock= 10 Conv=0.71D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 687 LenP2D= 4100. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000947608 0.002012169 0.000967514 2 13 -0.001386484 0.000731499 0.000319434 3 17 0.000038350 -0.002026799 -0.000245464 4 17 0.000674358 0.001157389 -0.000688996 5 17 -0.001002303 -0.000587194 0.000826997 6 35 0.000798142 0.000128509 -0.000429311 7 17 -0.000771919 -0.000538702 0.000274315 8 35 0.000702249 -0.000876870 -0.001024489 ------------------------------------------------------------------- Cartesian Forces: Max 0.002026799 RMS 0.000935974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002196708 RMS 0.000930770 Search for a local minimum. Step number 5 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 5 DE= -6.00D-04 DEPred=-4.55D-04 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 9.36D-02 DXNew= 1.2231D+00 2.8093D-01 Trust test= 1.32D+00 RLast= 9.36D-02 DXMaxT set to 7.27D-01 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01722 0.05519 0.09828 0.10749 0.11876 Eigenvalues --- 0.12755 0.14295 0.14389 0.14402 0.14872 Eigenvalues --- 0.17028 0.17083 0.17123 0.17217 0.18287 Eigenvalues --- 0.18477 0.19630 0.24896 RFO step: Lambda=-1.65283784D-04 EMin= 1.72239360D-02 Quartic linear search produced a step of 0.47021. Iteration 1 RMS(Cart)= 0.01963344 RMS(Int)= 0.00019740 Iteration 2 RMS(Cart)= 0.00018979 RMS(Int)= 0.00009159 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00009159 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.32896 0.00112 0.00716 0.00523 0.01238 4.34134 R2 3.95061 0.00109 0.00466 0.00292 0.00759 3.95820 R3 4.29663 0.00074 -0.00914 0.01656 0.00742 4.30405 R4 4.72842 -0.00132 -0.00294 -0.01073 -0.01367 4.71476 R5 4.35386 0.00020 0.00432 -0.00041 0.00390 4.35776 R6 3.94943 0.00073 0.00774 -0.00157 0.00617 3.95559 R7 3.95231 0.00078 0.00304 0.00092 0.00396 3.95627 R8 4.70107 -0.00117 -0.00370 -0.00912 -0.01281 4.68826 A1 1.93227 -0.00097 -0.00529 -0.00637 -0.01175 1.92051 A2 1.92919 -0.00069 -0.00281 -0.00199 -0.00482 1.92437 A3 1.57610 0.00104 -0.00740 0.00679 -0.00066 1.57544 A4 2.09716 0.00143 0.01413 0.00518 0.01931 2.11647 A5 1.92688 -0.00054 -0.00315 -0.00341 -0.00670 1.92018 A6 1.93269 -0.00045 -0.00136 -0.00013 -0.00151 1.93118 A7 1.90780 -0.00018 -0.00134 0.00016 -0.00151 1.90629 A8 1.92842 -0.00080 -0.00157 -0.00419 -0.00573 1.92270 A9 1.57712 0.00120 -0.00662 0.00761 0.00093 1.57805 A10 2.10090 0.00152 0.01588 0.00496 0.02088 2.12178 A11 1.97185 -0.00220 -0.01656 -0.01262 -0.02922 1.94263 A12 1.90700 0.00029 0.00417 0.00443 0.00859 1.91559 A13 1.64686 -0.00163 0.00563 -0.01041 -0.00476 1.64210 A14 1.48301 -0.00062 0.00844 -0.00397 0.00455 1.48756 D1 -1.96485 0.00051 0.00980 0.00298 0.01266 -1.95218 D2 1.95069 0.00002 -0.00269 0.00338 0.00071 1.95140 D3 -0.00997 0.00019 0.00234 0.00107 0.00337 -0.00661 D4 0.00925 -0.00017 -0.00216 -0.00097 -0.00310 0.00615 D5 1.96908 -0.00089 -0.01148 -0.00563 -0.01705 1.95204 D6 -1.94819 0.00021 0.00421 -0.00158 0.00262 -1.94557 D7 -1.98967 0.00173 0.01835 0.00947 0.02780 -1.96187 D8 1.94327 0.00048 -0.00079 0.00613 0.00537 1.94864 D9 0.01003 -0.00019 -0.00235 -0.00108 -0.00339 0.00664 D10 -0.00919 0.00017 0.00214 0.00095 0.00307 -0.00612 D11 1.93186 0.00014 -0.00573 0.00245 -0.00296 1.92890 D12 -1.96227 0.00052 0.00567 0.00189 0.00757 -1.95469 Item Value Threshold Converged? Maximum Force 0.002197 0.000450 NO RMS Force 0.000931 0.000300 NO Maximum Displacement 0.068204 0.001800 NO RMS Displacement 0.019696 0.001200 NO Predicted change in Energy=-1.527203D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -4.149804 2.848743 -1.651018 2 13 0 -2.192948 1.553290 0.766196 3 17 0 -3.194127 0.814490 -1.175343 4 17 0 -0.115619 1.564955 0.509097 5 17 0 -6.231962 2.725941 -1.459051 6 35 0 -3.185089 3.759707 -3.502222 7 17 0 -3.086517 0.647478 2.428743 8 35 0 -3.156245 3.813821 0.424120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.369037 0.000000 3 Cl 2.297340 2.306027 0.000000 4 Cl 4.752774 2.093210 3.588558 0.000000 5 Cl 2.094591 4.758200 3.600358 6.529253 0.000000 6 Br 2.277606 4.906323 3.753499 5.507201 3.811385 7 Cl 4.756111 2.093567 3.609558 3.654181 5.415605 8 Br 2.494941 2.480919 3.399369 3.782860 3.766941 6 7 8 6 Br 0.000000 7 Cl 6.698659 0.000000 8 Br 3.926821 3.748213 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.285721 0.518792 0.206506 2 13 0 1.996387 -0.241074 0.234410 3 17 0 0.311373 0.032738 1.784737 4 17 0 2.575730 -2.252112 0.194172 5 17 0 -1.875017 2.521702 0.375008 6 35 0 -2.821150 -1.159777 0.095371 7 17 0 3.401012 1.300776 0.415386 8 35 0 0.413684 0.277974 -1.604230 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5558888 0.2679548 0.2366239 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 789.5737062362 Hartrees. Warning! Br atom 6 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 688 LenP2D= 4103. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.97D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 0.007384 0.000016 0.004152 Ang= 0.97 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41103604 A.U. after 10 cycles NFock= 10 Conv=0.77D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 688 LenP2D= 4103. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000524421 0.000906446 0.000482405 2 13 -0.000568732 0.000197744 -0.000319643 3 17 0.000011699 -0.001326935 -0.000074089 4 17 -0.000267597 0.000339765 0.000030363 5 17 0.000273471 -0.000149654 0.000103572 6 35 -0.000176845 -0.000253381 0.000393967 7 17 0.000072436 -0.000135715 -0.000318637 8 35 0.000131147 0.000421729 -0.000297937 ------------------------------------------------------------------- Cartesian Forces: Max 0.001326935 RMS 0.000433785 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001398498 RMS 0.000522280 Search for a local minimum. Step number 6 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 DE= -1.88D-04 DEPred=-1.53D-04 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 6.39D-02 DXNew= 1.2231D+00 1.9159D-01 Trust test= 1.23D+00 RLast= 6.39D-02 DXMaxT set to 7.27D-01 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.01724 0.04734 0.09080 0.10421 0.11917 Eigenvalues --- 0.12825 0.14302 0.14336 0.14373 0.15165 Eigenvalues --- 0.17054 0.17094 0.17148 0.17243 0.18264 Eigenvalues --- 0.18494 0.19700 0.25386 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-2.45078329D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.29578 -0.29578 Iteration 1 RMS(Cart)= 0.01062793 RMS(Int)= 0.00003098 Iteration 2 RMS(Cart)= 0.00003154 RMS(Int)= 0.00000725 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000725 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34134 0.00049 0.00366 0.00175 0.00542 4.34676 R2 3.95820 -0.00025 0.00224 -0.00152 0.00073 3.95893 R3 4.30405 -0.00050 0.00219 -0.00826 -0.00607 4.29798 R4 4.71476 -0.00056 -0.00404 -0.00627 -0.01032 4.70444 R5 4.35776 -0.00018 0.00115 -0.00183 -0.00067 4.35709 R6 3.95559 -0.00027 0.00182 -0.00083 0.00099 3.95658 R7 3.95627 -0.00022 0.00117 -0.00114 0.00003 3.95630 R8 4.68826 -0.00008 -0.00379 -0.00198 -0.00578 4.68248 A1 1.92051 -0.00050 -0.00348 -0.00262 -0.00610 1.91442 A2 1.92437 -0.00031 -0.00143 -0.00088 -0.00231 1.92206 A3 1.57544 0.00119 -0.00020 0.00606 0.00585 1.58129 A4 2.11647 0.00024 0.00571 -0.00022 0.00548 2.12195 A5 1.92018 -0.00023 -0.00198 -0.00082 -0.00281 1.91737 A6 1.93118 -0.00016 -0.00045 0.00011 -0.00034 1.93085 A7 1.90629 0.00001 -0.00045 0.00121 0.00075 1.90705 A8 1.92270 -0.00057 -0.00169 -0.00303 -0.00474 1.91796 A9 1.57805 0.00122 0.00027 0.00584 0.00612 1.58417 A10 2.12178 0.00020 0.00618 -0.00042 0.00576 2.12754 A11 1.94263 -0.00081 -0.00864 -0.00432 -0.01296 1.92967 A12 1.91559 0.00022 0.00254 0.00235 0.00490 1.92049 A13 1.64210 -0.00140 -0.00141 -0.00727 -0.00866 1.63344 A14 1.48756 -0.00101 0.00134 -0.00462 -0.00329 1.48426 D1 -1.95218 -0.00011 0.00375 -0.00061 0.00313 -1.94905 D2 1.95140 0.00030 0.00021 0.00290 0.00311 1.95450 D3 -0.00661 0.00004 0.00100 0.00050 0.00149 -0.00512 D4 0.00615 -0.00003 -0.00092 -0.00046 -0.00138 0.00477 D5 1.95204 -0.00014 -0.00504 -0.00101 -0.00605 1.94599 D6 -1.94557 -0.00016 0.00078 -0.00199 -0.00122 -1.94679 D7 -1.96187 0.00036 0.00822 0.00170 0.00992 -1.95195 D8 1.94864 0.00059 0.00159 0.00388 0.00546 1.95410 D9 0.00664 -0.00004 -0.00100 -0.00051 -0.00150 0.00514 D10 -0.00612 0.00003 0.00091 0.00045 0.00137 -0.00476 D11 1.92890 0.00043 -0.00087 0.00354 0.00267 1.93157 D12 -1.95469 0.00014 0.00224 0.00107 0.00329 -1.95140 Item Value Threshold Converged? Maximum Force 0.001398 0.000450 NO RMS Force 0.000522 0.000300 NO Maximum Displacement 0.032566 0.001800 NO RMS Displacement 0.010637 0.001200 NO Predicted change in Energy=-3.639293D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -4.144214 2.849626 -1.647298 2 13 0 -2.199300 1.553484 0.762769 3 17 0 -3.197126 0.806864 -1.177082 4 17 0 -0.121793 1.582188 0.504190 5 17 0 -6.225768 2.725743 -1.445537 6 35 0 -3.178625 3.752494 -3.498066 7 17 0 -3.095262 0.642152 2.421026 8 35 0 -3.150224 3.815874 0.420519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.357245 0.000000 3 Cl 2.300208 2.305671 0.000000 4 Cl 4.734467 2.093734 3.589635 0.000000 5 Cl 2.094975 4.739541 3.595391 6.509045 0.000000 6 Br 2.274395 4.893815 3.750206 5.483840 3.814731 7 Cl 4.745998 2.093583 3.603316 3.660525 5.393675 8 Br 2.489481 2.477862 3.407150 3.764007 3.758926 6 7 8 6 Br 0.000000 7 Cl 6.687064 0.000000 8 Br 3.919200 3.752008 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.279971 0.521670 0.200009 2 13 0 1.989383 -0.240577 0.237406 3 17 0 0.310988 0.046724 1.791936 4 17 0 2.553793 -2.256350 0.194703 5 17 0 -1.853769 2.530716 0.353031 6 35 0 -2.816990 -1.152127 0.105949 7 17 0 3.396970 1.298851 0.416154 8 35 0 0.412475 0.260893 -1.606961 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5551088 0.2693192 0.2378131 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 790.3242797976 Hartrees. Warning! Br atom 6 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 692 LenP2D= 4111. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.85D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.003376 -0.000108 0.001540 Ang= 0.43 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41108243 A.U. after 9 cycles NFock= 9 Conv=0.67D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 692 LenP2D= 4111. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000118569 0.000038822 0.000636208 2 13 -0.000101232 -0.000237763 -0.000406623 3 17 0.000043975 -0.000565799 0.000181368 4 17 -0.000301289 0.000041377 0.000193205 5 17 0.000275095 -0.000025153 -0.000066041 6 35 0.000049747 0.000112860 -0.000303288 7 17 0.000194946 -0.000031269 -0.000256604 8 35 -0.000042674 0.000666926 0.000021776 ------------------------------------------------------------------- Cartesian Forces: Max 0.000666926 RMS 0.000279657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000581361 RMS 0.000273551 Search for a local minimum. Step number 7 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 DE= -4.64D-05 DEPred=-3.64D-05 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 3.01D-02 DXNew= 1.2231D+00 9.0315D-02 Trust test= 1.27D+00 RLast= 3.01D-02 DXMaxT set to 7.27D-01 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.01721 0.04599 0.07785 0.11105 0.11829 Eigenvalues --- 0.12892 0.14371 0.14393 0.14442 0.14563 Eigenvalues --- 0.16976 0.17093 0.17167 0.17223 0.18290 Eigenvalues --- 0.18862 0.20108 0.22689 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-6.88037581D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.44197 -0.52220 0.08023 Iteration 1 RMS(Cart)= 0.00496925 RMS(Int)= 0.00001126 Iteration 2 RMS(Cart)= 0.00000741 RMS(Int)= 0.00000842 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000842 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34676 0.00023 0.00140 0.00098 0.00238 4.34915 R2 3.95893 -0.00028 -0.00029 -0.00010 -0.00039 3.95854 R3 4.29798 0.00031 -0.00328 0.00669 0.00341 4.30140 R4 4.70444 -0.00004 -0.00346 -0.00053 -0.00400 4.70044 R5 4.35709 -0.00029 -0.00061 -0.00187 -0.00247 4.35461 R6 3.95658 -0.00032 -0.00006 -0.00045 -0.00051 3.95607 R7 3.95630 -0.00027 -0.00030 -0.00023 -0.00053 3.95576 R8 4.68248 0.00037 -0.00152 0.00248 0.00095 4.68343 A1 1.91442 -0.00021 -0.00175 -0.00094 -0.00269 1.91173 A2 1.92206 -0.00006 -0.00063 0.00004 -0.00060 1.92146 A3 1.58129 0.00056 0.00264 0.00229 0.00493 1.58622 A4 2.12195 -0.00010 0.00087 -0.00109 -0.00022 2.12173 A5 1.91737 -0.00004 -0.00070 0.00010 -0.00059 1.91677 A6 1.93085 0.00002 -0.00003 0.00052 0.00049 1.93134 A7 1.90705 0.00014 0.00045 0.00141 0.00189 1.90894 A8 1.91796 -0.00029 -0.00163 -0.00138 -0.00303 1.91493 A9 1.58417 0.00058 0.00263 0.00221 0.00484 1.58900 A10 2.12754 -0.00019 0.00087 -0.00154 -0.00067 2.12687 A11 1.92967 -0.00019 -0.00338 -0.00076 -0.00415 1.92552 A12 1.92049 0.00015 0.00148 0.00110 0.00259 1.92308 A13 1.63344 -0.00057 -0.00345 -0.00211 -0.00555 1.62789 A14 1.48426 -0.00057 -0.00182 -0.00238 -0.00421 1.48005 D1 -1.94905 -0.00016 0.00037 -0.00057 -0.00019 -1.94924 D2 1.95450 0.00022 0.00132 0.00176 0.00307 1.95758 D3 -0.00512 -0.00002 0.00039 0.00028 0.00067 -0.00445 D4 0.00477 0.00002 -0.00036 -0.00026 -0.00062 0.00415 D5 1.94599 0.00001 -0.00131 -0.00036 -0.00167 1.94432 D6 -1.94679 -0.00016 -0.00075 -0.00133 -0.00208 -1.94888 D7 -1.95195 -0.00002 0.00215 -0.00054 0.00161 -1.95034 D8 1.95410 0.00036 0.00198 0.00155 0.00352 1.95763 D9 0.00514 0.00002 -0.00039 -0.00028 -0.00068 0.00446 D10 -0.00476 -0.00002 0.00036 0.00026 0.00062 -0.00414 D11 1.93157 0.00034 0.00142 0.00256 0.00395 1.93552 D12 -1.95140 0.00004 0.00085 0.00069 0.00152 -1.94987 Item Value Threshold Converged? Maximum Force 0.000581 0.000450 NO RMS Force 0.000274 0.000300 YES Maximum Displacement 0.011493 0.001800 NO RMS Displacement 0.004972 0.001200 NO Predicted change in Energy=-9.927771D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -4.141088 2.849558 -1.643686 2 13 0 -2.202470 1.554482 0.759769 3 17 0 -3.198212 0.802502 -1.177524 4 17 0 -0.124820 1.587596 0.505089 5 17 0 -6.222155 2.724999 -1.439455 6 35 0 -3.177653 3.749925 -3.499011 7 17 0 -3.098293 0.639180 2.415557 8 35 0 -3.147620 3.820183 0.419783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.348441 0.000000 3 Cl 2.301469 2.304361 0.000000 4 Cl 4.726541 2.093463 3.590724 0.000000 5 Cl 2.094772 4.729119 3.592886 6.500187 0.000000 6 Br 2.276202 4.889598 3.751936 5.479806 3.815919 7 Cl 4.738211 2.093301 3.598179 3.659361 5.382404 8 Br 2.487367 2.478367 3.414725 3.758862 3.756190 6 7 8 6 Br 0.000000 7 Cl 6.683199 0.000000 8 Br 3.919539 3.755572 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.274943 0.522844 0.197219 2 13 0 1.985031 -0.240646 0.238614 3 17 0 0.312165 0.052304 1.796107 4 17 0 2.548068 -2.256502 0.195029 5 17 0 -1.843401 2.533584 0.345032 6 35 0 -2.817881 -1.148406 0.111431 7 17 0 3.394426 1.296627 0.418348 8 35 0 0.411522 0.253812 -1.611219 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5545126 0.2695871 0.2382616 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 790.7165657938 Hartrees. Warning! Br atom 6 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 694 LenP2D= 4116. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.79D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001365 -0.000126 0.000686 Ang= 0.18 deg. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.41109515 A.U. after 7 cycles NFock= 7 Conv=0.84D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 694 LenP2D= 4116. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000095421 0.000084266 -0.000047998 2 13 0.000094518 -0.000387557 -0.000224393 3 17 0.000052141 -0.000030496 0.000247600 4 17 -0.000169424 0.000005106 0.000140381 5 17 0.000164465 0.000003464 -0.000071187 6 35 -0.000113275 -0.000059956 0.000081708 7 17 0.000114288 0.000019006 -0.000122966 8 35 -0.000047293 0.000366166 -0.000003144 ------------------------------------------------------------------- Cartesian Forces: Max 0.000387557 RMS 0.000152955 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000324488 RMS 0.000112173 Search for a local minimum. Step number 8 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 DE= -1.27D-05 DEPred=-9.93D-06 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 1.53D-02 DXNew= 1.2231D+00 4.5880D-02 Trust test= 1.28D+00 RLast= 1.53D-02 DXMaxT set to 7.27D-01 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.01705 0.04365 0.07610 0.11576 0.11830 Eigenvalues --- 0.12320 0.13104 0.14446 0.14472 0.14509 Eigenvalues --- 0.16832 0.17096 0.17176 0.17204 0.18328 Eigenvalues --- 0.19302 0.20255 0.22078 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-1.22162546D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.18018 -0.09208 -0.17036 0.08225 Iteration 1 RMS(Cart)= 0.00172485 RMS(Int)= 0.00000335 Iteration 2 RMS(Cart)= 0.00000135 RMS(Int)= 0.00000311 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000311 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34915 0.00008 -0.00011 0.00094 0.00083 4.34997 R2 3.95854 -0.00017 -0.00063 -0.00030 -0.00093 3.95761 R3 4.30140 -0.00014 -0.00053 -0.00042 -0.00095 4.30045 R4 4.70044 0.00005 -0.00050 0.00036 -0.00015 4.70029 R5 4.35461 -0.00023 -0.00083 -0.00109 -0.00191 4.35270 R6 3.95607 -0.00019 -0.00051 -0.00054 -0.00105 3.95502 R7 3.95576 -0.00015 -0.00042 -0.00042 -0.00084 3.95493 R8 4.68343 0.00032 0.00072 0.00225 0.00297 4.68640 A1 1.91173 -0.00003 -0.00005 -0.00051 -0.00057 1.91116 A2 1.92146 0.00002 0.00009 -0.00007 0.00001 1.92148 A3 1.58622 0.00004 0.00146 -0.00038 0.00108 1.58730 A4 2.12173 -0.00011 -0.00114 0.00027 -0.00088 2.12085 A5 1.91677 0.00006 0.00020 0.00025 0.00045 1.91722 A6 1.93134 0.00006 0.00018 0.00026 0.00044 1.93178 A7 1.90894 0.00017 0.00053 0.00109 0.00163 1.91057 A8 1.91493 -0.00006 -0.00049 -0.00041 -0.00090 1.91403 A9 1.58900 0.00005 0.00133 -0.00039 0.00095 1.58995 A10 2.12687 -0.00015 -0.00133 0.00015 -0.00118 2.12569 A11 1.92552 -0.00002 0.00051 -0.00124 -0.00073 1.92478 A12 1.92308 0.00007 0.00019 0.00067 0.00086 1.92394 A13 1.62789 0.00001 -0.00137 0.00070 -0.00067 1.62722 A14 1.48005 -0.00010 -0.00142 0.00007 -0.00135 1.47870 D1 -1.94924 -0.00008 -0.00080 0.00048 -0.00031 -1.94956 D2 1.95758 0.00007 0.00077 0.00063 0.00140 1.95898 D3 -0.00445 -0.00001 -0.00003 0.00052 0.00049 -0.00396 D4 0.00415 0.00001 0.00002 -0.00049 -0.00046 0.00368 D5 1.94432 0.00000 0.00057 -0.00115 -0.00058 1.94374 D6 -1.94888 -0.00004 -0.00070 -0.00030 -0.00100 -1.94987 D7 -1.95034 -0.00001 -0.00112 0.00078 -0.00034 -1.95069 D8 1.95763 0.00010 0.00067 -0.00002 0.00065 1.95828 D9 0.00446 0.00001 0.00002 -0.00052 -0.00050 0.00397 D10 -0.00414 -0.00001 -0.00002 0.00048 0.00046 -0.00368 D11 1.93552 0.00019 0.00119 0.00130 0.00248 1.93801 D12 -1.94987 0.00003 -0.00006 0.00097 0.00091 -1.94896 Item Value Threshold Converged? Maximum Force 0.000324 0.000450 YES RMS Force 0.000112 0.000300 YES Maximum Displacement 0.004623 0.001800 NO RMS Displacement 0.001725 0.001200 NO Predicted change in Energy=-1.812182D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -4.140552 2.849983 -1.642933 2 13 0 -2.202741 1.554362 0.758823 3 17 0 -3.198130 0.802098 -1.177336 4 17 0 -0.125247 1.587892 0.507536 5 17 0 -6.221084 2.724844 -1.438640 6 35 0 -3.179483 3.748904 -3.499567 7 17 0 -3.098628 0.637895 2.413371 8 35 0 -3.146446 3.822448 0.419266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.346966 0.000000 3 Cl 2.301907 2.303348 0.000000 4 Cl 4.726528 2.092906 3.591501 0.000000 5 Cl 2.094279 4.727150 3.592141 6.499191 0.000000 6 Br 2.275698 4.889164 3.751903 5.482263 3.814112 7 Cl 4.736301 2.092858 3.595837 3.657281 5.379877 8 Br 2.487288 2.479938 3.416772 3.758813 3.756321 6 7 8 6 Br 0.000000 7 Cl 6.681898 0.000000 8 Br 3.919663 3.757675 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.274277 0.522317 0.196149 2 13 0 1.984451 -0.239919 0.239360 3 17 0 0.312713 0.053887 1.796403 4 17 0 2.550710 -2.254290 0.195601 5 17 0 -1.842878 2.532588 0.342805 6 35 0 -2.818071 -1.147627 0.113746 7 17 0 3.392790 1.297684 0.419400 8 35 0 0.410672 0.251087 -1.613266 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5545823 0.2695110 0.2383458 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 790.8466723311 Hartrees. Warning! Br atom 6 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 694 LenP2D= 4116. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.78D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000500 -0.000073 -0.000108 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.41109769 A.U. after 7 cycles NFock= 7 Conv=0.50D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 694 LenP2D= 4116. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000041650 0.000070624 -0.000006427 2 13 0.000018724 -0.000245701 -0.000180180 3 17 0.000049589 0.000060007 0.000196466 4 17 0.000011934 0.000020599 0.000065760 5 17 -0.000006819 -0.000008849 -0.000025980 6 35 -0.000023812 -0.000007199 -0.000017839 7 17 0.000012981 -0.000007882 0.000015634 8 35 -0.000020947 0.000118400 -0.000047432 ------------------------------------------------------------------- Cartesian Forces: Max 0.000245701 RMS 0.000083770 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000159129 RMS 0.000060995 Search for a local minimum. Step number 9 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 DE= -2.53D-06 DEPred=-1.81D-06 R= 1.40D+00 TightC=F SS= 1.41D+00 RLast= 6.37D-03 DXNew= 1.2231D+00 1.9116D-02 Trust test= 1.40D+00 RLast= 6.37D-03 DXMaxT set to 7.27D-01 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.01625 0.04277 0.06318 0.09175 0.11965 Eigenvalues --- 0.12370 0.13179 0.14461 0.14524 0.14627 Eigenvalues --- 0.16718 0.17083 0.17187 0.17204 0.18225 Eigenvalues --- 0.18757 0.19469 0.27112 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-3.94690391D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.09764 -1.19318 -0.04424 0.21894 -0.07916 Iteration 1 RMS(Cart)= 0.00185975 RMS(Int)= 0.00000372 Iteration 2 RMS(Cart)= 0.00000164 RMS(Int)= 0.00000340 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000340 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34997 0.00005 0.00090 0.00021 0.00111 4.35108 R2 3.95761 0.00000 -0.00048 0.00027 -0.00021 3.95740 R3 4.30045 0.00000 0.00006 -0.00009 -0.00003 4.30042 R4 4.70029 0.00000 0.00058 -0.00069 -0.00011 4.70019 R5 4.35270 -0.00016 -0.00146 -0.00078 -0.00224 4.35046 R6 3.95502 0.00000 -0.00076 0.00049 -0.00027 3.95475 R7 3.95493 0.00001 -0.00056 0.00044 -0.00012 3.95481 R8 4.68640 0.00016 0.00296 0.00028 0.00324 4.68965 A1 1.91116 0.00000 -0.00044 -0.00006 -0.00050 1.91066 A2 1.92148 0.00002 0.00001 -0.00001 0.00001 1.92149 A3 1.58730 -0.00008 -0.00016 -0.00001 -0.00017 1.58712 A4 2.12085 -0.00005 -0.00018 -0.00030 -0.00048 2.12037 A5 1.91722 0.00006 0.00041 0.00031 0.00071 1.91793 A6 1.93178 0.00005 0.00036 0.00015 0.00052 1.93230 A7 1.91057 0.00013 0.00139 0.00068 0.00206 1.91263 A8 1.91403 0.00001 -0.00049 0.00008 -0.00041 1.91362 A9 1.58995 -0.00007 -0.00020 -0.00003 -0.00023 1.58972 A10 2.12569 -0.00006 -0.00039 -0.00033 -0.00072 2.12497 A11 1.92478 -0.00002 -0.00091 -0.00014 -0.00105 1.92374 A12 1.92394 0.00002 0.00069 -0.00015 0.00054 1.92447 A13 1.62722 0.00011 0.00063 0.00004 0.00067 1.62789 A14 1.47870 0.00004 -0.00026 0.00000 -0.00026 1.47844 D1 -1.94956 -0.00003 0.00024 0.00006 0.00029 -1.94927 D2 1.95898 0.00002 0.00087 0.00054 0.00140 1.96039 D3 -0.00396 0.00000 0.00054 0.00038 0.00091 -0.00304 D4 0.00368 0.00000 -0.00050 -0.00035 -0.00085 0.00283 D5 1.94374 -0.00003 -0.00098 -0.00037 -0.00135 1.94239 D6 -1.94987 0.00000 -0.00052 -0.00036 -0.00088 -1.95075 D7 -1.95069 0.00003 0.00028 -0.00033 -0.00004 -1.95073 D8 1.95828 0.00000 0.00004 -0.00054 -0.00050 1.95778 D9 0.00397 0.00000 -0.00054 -0.00038 -0.00092 0.00305 D10 -0.00368 0.00000 0.00050 0.00035 0.00085 -0.00283 D11 1.93801 0.00011 0.00174 0.00105 0.00280 1.94081 D12 -1.94896 0.00002 0.00099 0.00030 0.00130 -1.94766 Item Value Threshold Converged? Maximum Force 0.000159 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.006277 0.001800 NO RMS Displacement 0.001860 0.001200 NO Predicted change in Energy=-5.941583D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -4.140677 2.850901 -1.642869 2 13 0 -2.202409 1.553364 0.758362 3 17 0 -3.197716 0.802657 -1.177035 4 17 0 -0.124622 1.588000 0.510857 5 17 0 -6.220950 2.724591 -1.437819 6 35 0 -3.181778 3.748554 -3.501217 7 17 0 -3.099390 0.636565 2.412052 8 35 0 -3.144769 3.823793 0.418190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.347596 0.000000 3 Cl 2.302494 2.302164 0.000000 4 Cl 4.728864 2.092763 3.593001 0.000000 5 Cl 2.094166 4.726908 3.591905 6.500338 0.000000 6 Br 2.275682 4.891017 3.752384 5.487344 3.813487 7 Cl 4.736026 2.092794 3.594273 3.656367 5.378242 8 Br 2.487231 2.481654 3.416841 3.758809 3.757113 6 7 8 6 Br 0.000000 7 Cl 6.682665 0.000000 8 Br 3.920304 3.759782 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.274538 0.522142 0.194652 2 13 0 1.985016 -0.239165 0.240685 3 17 0 0.313197 0.055902 1.795650 4 17 0 2.554849 -2.252375 0.196742 5 17 0 -1.842715 2.532540 0.339599 6 35 0 -2.819402 -1.146984 0.116282 7 17 0 3.391765 1.299938 0.419574 8 35 0 0.410065 0.247247 -1.614454 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5546916 0.2693222 0.2382632 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 790.8302247083 Hartrees. Warning! Br atom 6 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 694 LenP2D= 4116. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.78D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000710 -0.000060 -0.000129 Ang= 0.08 deg. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.41109894 A.U. after 7 cycles NFock= 7 Conv=0.49D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 694 LenP2D= 4116. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000006801 0.000080702 0.000030634 2 13 -0.000024233 -0.000065255 -0.000092443 3 17 0.000041148 0.000034656 0.000085375 4 17 0.000045482 0.000007943 0.000015114 5 17 -0.000040004 -0.000008440 -0.000005999 6 35 -0.000005644 -0.000008722 -0.000010835 7 17 -0.000014619 0.000003909 0.000041254 8 35 -0.000008931 -0.000044792 -0.000063100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092443 RMS 0.000042507 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000068204 RMS 0.000034078 Search for a local minimum. Step number 10 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 DE= -1.26D-06 DEPred=-5.94D-07 R= 2.11D+00 TightC=F SS= 1.41D+00 RLast= 6.53D-03 DXNew= 1.2231D+00 1.9592D-02 Trust test= 2.11D+00 RLast= 6.53D-03 DXMaxT set to 7.27D-01 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.01362 0.03970 0.05592 0.08013 0.12012 Eigenvalues --- 0.12587 0.13305 0.14466 0.14525 0.14968 Eigenvalues --- 0.16558 0.17051 0.17153 0.17219 0.17970 Eigenvalues --- 0.18638 0.19487 0.26656 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.13479393D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.69742 -0.94991 0.22580 0.04462 -0.01793 Iteration 1 RMS(Cart)= 0.00124438 RMS(Int)= 0.00000077 Iteration 2 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.35108 0.00004 0.00060 0.00015 0.00075 4.35183 R2 3.95740 0.00004 0.00011 0.00004 0.00015 3.95755 R3 4.30042 0.00000 0.00002 -0.00006 -0.00004 4.30038 R4 4.70019 -0.00005 -0.00012 -0.00060 -0.00072 4.69947 R5 4.35046 -0.00007 -0.00102 -0.00034 -0.00137 4.34909 R6 3.95475 0.00004 0.00011 0.00004 0.00015 3.95490 R7 3.95481 0.00004 0.00014 0.00004 0.00018 3.95498 R8 4.68965 0.00001 0.00138 -0.00016 0.00122 4.69087 A1 1.91066 0.00000 -0.00025 0.00000 -0.00025 1.91041 A2 1.92149 0.00001 -0.00002 -0.00006 -0.00008 1.92141 A3 1.58712 -0.00007 -0.00042 0.00001 -0.00041 1.58672 A4 2.12037 -0.00001 -0.00001 -0.00019 -0.00020 2.12017 A5 1.91793 0.00004 0.00035 0.00021 0.00056 1.91850 A6 1.93230 0.00002 0.00023 0.00009 0.00032 1.93262 A7 1.91263 0.00005 0.00099 0.00017 0.00116 1.91379 A8 1.91362 0.00003 -0.00006 0.00015 0.00009 1.91370 A9 1.58972 -0.00006 -0.00042 0.00002 -0.00040 1.58932 A10 2.12497 -0.00001 -0.00008 -0.00020 -0.00028 2.12469 A11 1.92374 0.00000 -0.00067 0.00017 -0.00050 1.92324 A12 1.92447 -0.00002 0.00018 -0.00024 -0.00007 1.92441 A13 1.62789 0.00007 0.00063 -0.00007 0.00056 1.62845 A14 1.47844 0.00006 0.00021 0.00004 0.00025 1.47869 D1 -1.94927 -0.00001 0.00034 0.00007 0.00042 -1.94885 D2 1.96039 0.00000 0.00060 0.00039 0.00099 1.96138 D3 -0.00304 0.00000 0.00052 0.00031 0.00083 -0.00222 D4 0.00283 0.00000 -0.00049 -0.00028 -0.00077 0.00206 D5 1.94239 -0.00002 -0.00086 -0.00025 -0.00111 1.94128 D6 -1.95075 0.00001 -0.00033 -0.00024 -0.00057 -1.95132 D7 -1.95073 0.00001 0.00019 -0.00052 -0.00033 -1.95105 D8 1.95778 -0.00004 -0.00051 -0.00053 -0.00104 1.95674 D9 0.00305 0.00000 -0.00052 -0.00031 -0.00083 0.00222 D10 -0.00283 0.00000 0.00048 0.00028 0.00077 -0.00206 D11 1.94081 0.00004 0.00127 0.00050 0.00177 1.94259 D12 -1.94766 0.00000 0.00069 0.00015 0.00085 -1.94682 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.004103 0.001800 NO RMS Displacement 0.001244 0.001200 NO Predicted change in Energy=-1.951402D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -4.140857 2.851563 -1.642884 2 13 0 -2.202087 1.552614 0.758079 3 17 0 -3.197070 0.803234 -1.177139 4 17 0 -0.123938 1.587744 0.513029 5 17 0 -6.221082 2.724193 -1.437181 6 35 0 -3.183401 3.748712 -3.502196 7 17 0 -3.100271 0.636357 2.411535 8 35 0 -3.143605 3.824006 0.417280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.348241 0.000000 3 Cl 2.302890 2.301441 0.000000 4 Cl 4.730838 2.092842 3.593920 0.000000 5 Cl 2.094248 4.726953 3.591985 6.501538 0.000000 6 Br 2.275662 4.892419 3.752588 5.491095 3.813323 7 Cl 4.735849 2.092888 3.593855 3.656230 5.376907 8 Br 2.486852 2.482302 3.416152 3.758780 3.757589 6 7 8 6 Br 0.000000 7 Cl 6.683253 0.000000 8 Br 3.920401 3.760324 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.274836 0.522035 0.193638 2 13 0 1.985486 -0.238700 0.241579 3 17 0 0.313321 0.056671 1.795043 4 17 0 2.557865 -2.251270 0.197640 5 17 0 -1.842595 2.532695 0.337755 6 35 0 -2.820360 -1.146556 0.117483 7 17 0 3.390921 1.301904 0.418974 8 35 0 0.409785 0.244746 -1.614564 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5548265 0.2692173 0.2381896 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 790.7987764534 Hartrees. Warning! Br atom 6 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4115. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.79D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000434 -0.000024 -0.000096 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.41109931 A.U. after 7 cycles NFock= 7 Conv=0.25D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4115. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000007167 0.000059837 0.000042138 2 13 -0.000014462 0.000006246 -0.000019722 3 17 0.000030181 -0.000012276 0.000013531 4 17 0.000011100 -0.000005352 -0.000003992 5 17 -0.000009746 -0.000004181 -0.000000289 6 35 0.000000633 -0.000007491 -0.000010887 7 17 -0.000005508 0.000015843 0.000017661 8 35 -0.000005032 -0.000052625 -0.000038441 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059837 RMS 0.000022922 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000045280 RMS 0.000015766 Search for a local minimum. Step number 11 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 DE= -3.64D-07 DEPred=-1.95D-07 R= 1.86D+00 Trust test= 1.86D+00 RLast= 4.21D-03 DXMaxT set to 7.27D-01 ITU= 0 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.01068 0.04209 0.05495 0.08870 0.11965 Eigenvalues --- 0.12486 0.13348 0.13999 0.14488 0.14584 Eigenvalues --- 0.16015 0.17066 0.17158 0.17233 0.18049 Eigenvalues --- 0.18552 0.19652 0.21294 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-2.64062288D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.05179 -1.57062 0.63471 -0.10320 -0.01267 Iteration 1 RMS(Cart)= 0.00083117 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.35183 0.00003 0.00034 0.00017 0.00051 4.35234 R2 3.95755 0.00001 0.00016 -0.00009 0.00007 3.95763 R3 4.30038 0.00001 -0.00009 0.00015 0.00006 4.30044 R4 4.69947 -0.00005 -0.00077 -0.00009 -0.00086 4.69861 R5 4.34909 -0.00001 -0.00053 -0.00003 -0.00056 4.34854 R6 3.95490 0.00001 0.00017 -0.00009 0.00008 3.95497 R7 3.95498 0.00001 0.00015 -0.00004 0.00010 3.95509 R8 4.69087 -0.00002 -0.00004 0.00007 0.00003 4.69090 A1 1.91041 0.00000 -0.00010 -0.00002 -0.00012 1.91029 A2 1.92141 -0.00001 -0.00010 -0.00005 -0.00015 1.92126 A3 1.58672 -0.00002 -0.00015 -0.00003 -0.00018 1.58654 A4 2.12017 0.00000 -0.00007 -0.00003 -0.00010 2.12007 A5 1.91850 0.00002 0.00027 0.00008 0.00035 1.91884 A6 1.93262 0.00001 0.00012 0.00005 0.00017 1.93279 A7 1.91379 0.00000 0.00036 -0.00008 0.00029 1.91407 A8 1.91370 0.00002 0.00017 0.00011 0.00028 1.91398 A9 1.58932 -0.00001 -0.00013 -0.00002 -0.00015 1.58917 A10 2.12469 0.00000 -0.00007 -0.00002 -0.00009 2.12460 A11 1.92324 0.00001 -0.00012 0.00012 0.00001 1.92325 A12 1.92441 -0.00002 -0.00021 -0.00012 -0.00033 1.92407 A13 1.62845 0.00001 0.00009 0.00001 0.00010 1.62855 A14 1.47869 0.00002 0.00019 0.00004 0.00023 1.47893 D1 -1.94885 -0.00001 0.00025 0.00016 0.00041 -1.94844 D2 1.96138 0.00001 0.00052 0.00026 0.00078 1.96216 D3 -0.00222 0.00000 0.00046 0.00023 0.00069 -0.00153 D4 0.00206 0.00000 -0.00043 -0.00021 -0.00064 0.00142 D5 1.94128 -0.00001 -0.00056 -0.00023 -0.00078 1.94050 D6 -1.95132 0.00001 -0.00028 -0.00015 -0.00044 -1.95176 D7 -1.95105 -0.00001 -0.00034 -0.00034 -0.00069 -1.95174 D8 1.95674 -0.00003 -0.00072 -0.00035 -0.00106 1.95567 D9 0.00222 0.00000 -0.00046 -0.00023 -0.00069 0.00153 D10 -0.00206 0.00000 0.00043 0.00021 0.00064 -0.00142 D11 1.94259 0.00000 0.00075 0.00014 0.00089 1.94348 D12 -1.94682 -0.00001 0.00034 0.00012 0.00046 -1.94636 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.002087 0.001800 NO RMS Displacement 0.000831 0.001200 YES Predicted change in Energy=-3.700478D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -4.140905 2.851912 -1.642770 2 13 0 -2.201950 1.552315 0.757877 3 17 0 -3.196295 0.803541 -1.177554 4 17 0 -0.123602 1.587177 0.514133 5 17 0 -6.221067 2.723636 -1.436607 6 35 0 -3.184433 3.749092 -3.502611 7 17 0 -3.101107 0.636870 2.411323 8 35 0 -3.142954 3.823883 0.416731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.348373 0.000000 3 Cl 2.303158 2.301147 0.000000 4 Cl 4.731861 2.092882 3.594069 0.000000 5 Cl 2.094285 4.726633 3.592091 6.502000 0.000000 6 Br 2.275693 4.893144 3.752639 5.493341 3.813276 7 Cl 4.735320 2.092942 3.594005 3.656221 5.375436 8 Br 2.486398 2.482316 3.415707 3.758833 3.757683 6 7 8 6 Br 0.000000 7 Cl 6.683373 0.000000 8 Br 3.920275 3.759947 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.274859 0.521960 0.193132 2 13 0 1.985643 -0.238532 0.241946 3 17 0 0.313272 0.056286 1.794857 4 17 0 2.559562 -2.250711 0.198210 5 17 0 -1.842110 2.532795 0.337344 6 35 0 -2.820982 -1.146150 0.117687 7 17 0 3.390159 1.303111 0.418241 8 35 0 0.409690 0.243586 -1.614347 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5549376 0.2691816 0.2381601 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 790.7956968765 Hartrees. Warning! Br atom 6 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4115. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.79D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000156 -0.000005 -0.000038 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.41109942 A.U. after 6 cycles NFock= 6 Conv=0.43D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4115. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000014199 0.000027963 0.000011920 2 13 -0.000000417 0.000003904 0.000011951 3 17 0.000016494 -0.000023990 -0.000008546 4 17 -0.000004335 -0.000007415 -0.000008233 5 17 0.000004071 -0.000000797 0.000003522 6 35 -0.000001286 -0.000008189 -0.000004240 7 17 0.000001332 0.000014503 0.000002539 8 35 -0.000001658 -0.000005979 -0.000008914 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027963 RMS 0.000010799 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022174 RMS 0.000007671 Search for a local minimum. Step number 12 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 DE= -1.11D-07 DEPred=-3.70D-08 R= 3.00D+00 Trust test= 3.00D+00 RLast= 2.81D-03 DXMaxT set to 7.27D-01 ITU= 0 0 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00732 0.04182 0.05911 0.07995 0.09469 Eigenvalues --- 0.12050 0.13020 0.13646 0.14481 0.14563 Eigenvalues --- 0.16147 0.17082 0.17183 0.17246 0.18275 Eigenvalues --- 0.18612 0.19086 0.23230 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 2.03066 -1.62199 0.79341 -0.23025 0.02816 Iteration 1 RMS(Cart)= 0.00062530 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.35234 0.00002 0.00028 0.00010 0.00038 4.35272 R2 3.95763 0.00000 -0.00003 0.00001 -0.00002 3.95760 R3 4.30044 0.00000 0.00010 -0.00008 0.00002 4.30046 R4 4.69861 -0.00001 -0.00048 0.00004 -0.00044 4.69817 R5 4.34854 0.00001 -0.00016 0.00003 -0.00014 4.34840 R6 3.95497 0.00000 -0.00003 0.00002 -0.00002 3.95496 R7 3.95509 0.00000 0.00000 -0.00001 -0.00001 3.95508 R8 4.69090 0.00000 -0.00013 0.00011 -0.00002 4.69088 A1 1.91029 0.00000 -0.00006 -0.00002 -0.00007 1.91022 A2 1.92126 -0.00001 -0.00010 -0.00003 -0.00013 1.92112 A3 1.58654 0.00000 -0.00001 -0.00001 -0.00001 1.58653 A4 2.12007 0.00000 -0.00006 0.00004 -0.00002 2.12005 A5 1.91884 0.00000 0.00015 0.00000 0.00015 1.91899 A6 1.93279 0.00000 0.00008 0.00001 0.00009 1.93287 A7 1.91407 -0.00002 -0.00002 -0.00007 -0.00009 1.91398 A8 1.91398 0.00001 0.00018 0.00005 0.00023 1.91421 A9 1.58917 0.00001 0.00001 -0.00001 0.00000 1.58917 A10 2.12460 0.00001 -0.00004 0.00005 0.00001 2.12460 A11 1.92325 0.00001 0.00011 0.00001 0.00012 1.92337 A12 1.92407 -0.00001 -0.00022 -0.00004 -0.00026 1.92381 A13 1.62855 -0.00001 -0.00008 0.00001 -0.00007 1.62848 A14 1.47893 0.00000 0.00008 0.00001 0.00008 1.47901 D1 -1.94844 0.00000 0.00024 0.00018 0.00042 -1.94803 D2 1.96216 0.00001 0.00046 0.00017 0.00063 1.96279 D3 -0.00153 0.00000 0.00039 0.00017 0.00056 -0.00097 D4 0.00142 0.00000 -0.00037 -0.00016 -0.00052 0.00090 D5 1.94050 -0.00001 -0.00041 -0.00018 -0.00058 1.93991 D6 -1.95176 0.00000 -0.00027 -0.00012 -0.00039 -1.95215 D7 -1.95174 -0.00001 -0.00051 -0.00017 -0.00068 -1.95242 D8 1.95567 -0.00001 -0.00060 -0.00021 -0.00081 1.95486 D9 0.00153 0.00000 -0.00039 -0.00017 -0.00056 0.00097 D10 -0.00142 0.00000 0.00037 0.00016 0.00052 -0.00090 D11 1.94348 -0.00001 0.00037 0.00008 0.00044 1.94392 D12 -1.94636 -0.00001 0.00021 0.00011 0.00032 -1.94604 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001342 0.001800 YES RMS Displacement 0.000625 0.001200 YES Predicted change in Energy=-1.462018D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.3032 -DE/DX = 0.0 ! ! R2 R(1,5) 2.0943 -DE/DX = 0.0 ! ! R3 R(1,6) 2.2757 -DE/DX = 0.0 ! ! R4 R(1,8) 2.4864 -DE/DX = 0.0 ! ! R5 R(2,3) 2.3011 -DE/DX = 0.0 ! ! R6 R(2,4) 2.0929 -DE/DX = 0.0 ! ! R7 R(2,7) 2.0929 -DE/DX = 0.0 ! ! R8 R(2,8) 2.4823 -DE/DX = 0.0 ! ! A1 A(3,1,5) 109.4517 -DE/DX = 0.0 ! ! A2 A(3,1,6) 110.0799 -DE/DX = 0.0 ! ! A3 A(3,1,8) 90.9022 -DE/DX = 0.0 ! ! A4 A(5,1,6) 121.4708 -DE/DX = 0.0 ! ! A5 A(5,1,8) 109.9416 -DE/DX = 0.0 ! ! A6 A(6,1,8) 110.7405 -DE/DX = 0.0 ! ! A7 A(3,2,4) 109.6683 -DE/DX = 0.0 ! ! A8 A(3,2,7) 109.6632 -DE/DX = 0.0 ! ! A9 A(3,2,8) 91.0527 -DE/DX = 0.0 ! ! A10 A(4,2,7) 121.7304 -DE/DX = 0.0 ! ! A11 A(4,2,8) 110.1941 -DE/DX = 0.0 ! ! A12 A(7,2,8) 110.2413 -DE/DX = 0.0 ! ! A13 A(1,3,2) 93.3088 -DE/DX = 0.0 ! ! A14 A(1,8,2) 84.7362 -DE/DX = 0.0 ! ! D1 D(5,1,3,2) -111.6376 -DE/DX = 0.0 ! ! D2 D(6,1,3,2) 112.4233 -DE/DX = 0.0 ! ! D3 D(8,1,3,2) -0.0876 -DE/DX = 0.0 ! ! D4 D(3,1,8,2) 0.0814 -DE/DX = 0.0 ! ! D5 D(5,1,8,2) 111.1822 -DE/DX = 0.0 ! ! D6 D(6,1,8,2) -111.8275 -DE/DX = 0.0 ! ! D7 D(4,2,3,1) -111.8266 -DE/DX = 0.0 ! ! D8 D(7,2,3,1) 112.0518 -DE/DX = 0.0 ! ! D9 D(8,2,3,1) 0.0877 -DE/DX = 0.0 ! ! D10 D(3,2,8,1) -0.0814 -DE/DX = 0.0 ! ! D11 D(4,2,8,1) 111.3531 -DE/DX = 0.0 ! ! D12 D(7,2,8,1) -111.5183 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -4.140905 2.851912 -1.642770 2 13 0 -2.201950 1.552315 0.757877 3 17 0 -3.196295 0.803541 -1.177554 4 17 0 -0.123602 1.587177 0.514133 5 17 0 -6.221067 2.723636 -1.436607 6 35 0 -3.184433 3.749092 -3.502611 7 17 0 -3.101107 0.636870 2.411323 8 35 0 -3.142954 3.823883 0.416731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.348373 0.000000 3 Cl 2.303158 2.301147 0.000000 4 Cl 4.731861 2.092882 3.594069 0.000000 5 Cl 2.094285 4.726633 3.592091 6.502000 0.000000 6 Br 2.275693 4.893144 3.752639 5.493341 3.813276 7 Cl 4.735320 2.092942 3.594005 3.656221 5.375436 8 Br 2.486398 2.482316 3.415707 3.758833 3.757683 6 7 8 6 Br 0.000000 7 Cl 6.683373 0.000000 8 Br 3.920275 3.759947 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.274859 0.521960 0.193132 2 13 0 1.985643 -0.238532 0.241946 3 17 0 0.313272 0.056286 1.794857 4 17 0 2.559562 -2.250711 0.198210 5 17 0 -1.842110 2.532795 0.337344 6 35 0 -2.820982 -1.146150 0.117687 7 17 0 3.390159 1.303111 0.418241 8 35 0 0.409690 0.243586 -1.614347 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5549376 0.2691816 0.2381601 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.59196-101.53749-101.53708-101.53700 -56.16138 Alpha occ. eigenvalues -- -56.16107 -9.52764 -9.47126 -9.47084 -9.47078 Alpha occ. eigenvalues -- -7.28576 -7.28467 -7.28130 -7.23090 -7.23048 Alpha occ. eigenvalues -- -7.23042 -7.22620 -7.22600 -7.22580 -7.22573 Alpha occ. eigenvalues -- -7.22559 -7.22553 -4.25041 -4.24904 -2.80434 Alpha occ. eigenvalues -- -2.80358 -2.80322 -2.80232 -2.80174 -2.80028 Alpha occ. eigenvalues -- -0.90105 -0.84317 -0.83838 -0.83123 -0.82857 Alpha occ. eigenvalues -- -0.77971 -0.50591 -0.49656 -0.44596 -0.43211 Alpha occ. eigenvalues -- -0.42673 -0.40575 -0.39827 -0.39198 -0.38526 Alpha occ. eigenvalues -- -0.36603 -0.35886 -0.35622 -0.35052 -0.34868 Alpha occ. eigenvalues -- -0.34405 -0.33881 -0.32218 -0.31883 Alpha virt. eigenvalues -- -0.06710 -0.05432 -0.03100 0.01314 0.01844 Alpha virt. eigenvalues -- 0.02907 0.02974 0.04919 0.08646 0.11696 Alpha virt. eigenvalues -- 0.13434 0.14708 0.15640 0.17580 0.18226 Alpha virt. eigenvalues -- 0.20598 0.29666 0.32481 0.33240 0.33571 Alpha virt. eigenvalues -- 0.33704 0.34490 0.36736 0.39390 0.39703 Alpha virt. eigenvalues -- 0.43018 0.43557 0.44024 0.46707 0.47134 Alpha virt. eigenvalues -- 0.49450 0.50943 0.51697 0.53547 0.53894 Alpha virt. eigenvalues -- 0.56051 0.57060 0.58873 0.59652 0.60949 Alpha virt. eigenvalues -- 0.61465 0.62796 0.64015 0.64571 0.65287 Alpha virt. eigenvalues -- 0.66662 0.68781 0.74493 0.81034 0.82832 Alpha virt. eigenvalues -- 0.83894 0.85055 0.85179 0.85416 0.85528 Alpha virt. eigenvalues -- 0.85961 0.87229 0.91798 0.92488 0.93953 Alpha virt. eigenvalues -- 0.96245 0.97547 1.00934 1.05254 1.09482 Alpha virt. eigenvalues -- 1.23097 1.24792 1.27600 19.27184 19.58425 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.308456 -0.041167 0.191443 -0.004022 0.413514 0.443694 2 Al -0.041167 11.287544 0.196562 0.417749 -0.004825 -0.002375 3 Cl 0.191443 0.196562 16.896853 -0.018444 -0.018475 -0.018344 4 Cl -0.004022 0.417749 -0.018444 16.822861 -0.000002 0.000021 5 Cl 0.413514 -0.004825 -0.018475 -0.000002 16.829391 -0.017222 6 Br 0.443694 -0.002375 -0.018344 0.000021 -0.017222 6.762012 7 Cl -0.004088 0.418395 -0.018354 -0.017309 0.000042 -0.000002 8 Br 0.216797 0.220283 -0.048847 -0.017896 -0.017830 -0.017965 7 8 1 Al -0.004088 0.216797 2 Al 0.418395 0.220283 3 Cl -0.018354 -0.048847 4 Cl -0.017309 -0.017896 5 Cl 0.000042 -0.017830 6 Br -0.000002 -0.017965 7 Cl 16.823008 -0.017761 8 Br -0.017761 6.802729 Mulliken charges: 1 1 Al 0.475373 2 Al 0.507834 3 Cl -0.162394 4 Cl -0.182959 5 Cl -0.184592 6 Br -0.149819 7 Cl -0.183932 8 Br -0.119511 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.475373 2 Al 0.507834 3 Cl -0.162394 4 Cl -0.182959 5 Cl -0.184592 6 Br -0.149819 7 Cl -0.183932 8 Br -0.119511 Electronic spatial extent (au): = 3152.7245 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1151 Y= 0.0692 Z= 0.0442 Tot= 0.1414 Quadrupole moment (field-independent basis, Debye-Ang): XX= -116.2267 YY= -114.3297 ZZ= -103.5578 XY= 0.2098 XZ= -0.3039 YZ= -0.5670 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.8553 YY= -2.9583 ZZ= 7.8136 XY= 0.2098 XZ= -0.3039 YZ= -0.5670 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -90.3495 YYY= -34.5968 ZZZ= -48.6286 XYY= -30.1895 XXY= -11.2707 XXZ= -21.1885 XZZ= -26.3764 YZZ= -10.2179 YYZ= -19.2161 XYZ= 0.1707 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3051.3230 YYYY= -1300.7707 ZZZZ= -635.6270 XXXY= 117.6102 XXXZ= -41.7103 YYYX= 138.8922 YYYZ= -17.6334 ZZZX= -32.4072 ZZZY= -18.8418 XXYY= -733.9437 XXZZ= -583.4326 YYZZ= -327.3954 XXYZ= -8.2790 YYXZ= -10.7461 ZZXY= 33.8846 N-N= 7.907956968765D+02 E-N=-7.165646614578D+03 KE= 2.329887525606D+03 1\1\GINC-CX1-29-15-2\FOpt\RB3LYP\Gen\Al2Br2Cl4\SCAN-USER-1\06-Feb-2015 \0\\# opt b3lyp/gen geom=connectivity pseudo=read gfinput\\JNN_AlCl2Br isomer4_1_opt_631Gpp\\0,1\Al,-4.1409047954,2.8519117769,-1.6427699884\ Al,-2.2019495791,1.5523150747,0.7578767426\Cl,-3.1962949632,0.80354081 75,-1.1775538261\Cl,-0.123601607,1.5871774731,0.5141330315\Cl,-6.22106 67466,2.7236361664,-1.4366072819\Br,-3.1844333386,3.7490915456,-3.5026 110137\Cl,-3.1011067978,0.6368696325,2.411322722\Br,-3.1429537423,3.82 38830034,0.416730514\\Version=ES64L-G09RevD.01\State=1-A\HF=-2352.4110 994\RMSD=4.286e-09\RMSF=1.080e-05\Dipole=-0.0089022,-0.0374931,0.04010 07\Quadrupole=-2.5216798,3.8635674,-1.3418876,0.3939567,-0.462249,3.76 14061\PG=C01 [X(Al2Br2Cl4)]\\@ THERE ARE PEOPLE SO ADDICTED TO EXAGERATING THEY CAN'T TELL THE TRUTH WITHOUT LYING. -- FORTUNE COOKIE Job cpu time: 0 days 0 hours 5 minutes 47.6 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Fri Feb 6 13:01:12 2015.