Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/105565/Gau-19213.inp" -scrdir="/home/scan-user-1/run/105565/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 19214. 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 9-Feb-2015 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.8778621.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; ---------------------------------------- JNNAlCl2Brisomer2_1_opt_631Gpp_1_correct ---------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 1.23022 0.48238 0. Al -1.23022 -0.48238 0. Cl 0. 0. -1.78018 Cl 0. 0. 1.78018 Cl -1.90506 -2.69253 0. Cl 1.90506 2.69253 0. Br 3.21246 -0.84417 0. Br -3.21246 0.84417 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.217 estimate D2E/DX2 ! ! R2 R(1,4) 2.217 estimate D2E/DX2 ! ! R3 R(1,6) 2.3109 estimate D2E/DX2 ! ! R4 R(1,7) 2.3852 estimate D2E/DX2 ! ! R5 R(2,3) 2.217 estimate D2E/DX2 ! ! R6 R(2,4) 2.217 estimate D2E/DX2 ! ! R7 R(2,5) 2.3109 estimate D2E/DX2 ! ! R8 R(2,8) 2.3852 estimate D2E/DX2 ! ! A1 A(3,1,4) 106.8274 estimate D2E/DX2 ! ! A2 A(3,1,6) 111.7243 estimate D2E/DX2 ! ! A3 A(3,1,7) 109.886 estimate D2E/DX2 ! ! A4 A(4,1,6) 111.7243 estimate D2E/DX2 ! ! A5 A(4,1,7) 109.886 estimate D2E/DX2 ! ! A6 A(6,1,7) 106.8119 estimate D2E/DX2 ! ! A7 A(3,2,4) 106.8274 estimate D2E/DX2 ! ! A8 A(3,2,5) 111.7243 estimate D2E/DX2 ! ! A9 A(3,2,8) 109.886 estimate D2E/DX2 ! ! A10 A(4,2,5) 111.7243 estimate D2E/DX2 ! ! A11 A(4,2,8) 109.886 estimate D2E/DX2 ! ! A12 A(5,2,8) 106.8119 estimate D2E/DX2 ! ! A13 A(1,3,2) 73.1726 estimate D2E/DX2 ! ! A14 A(1,4,2) 73.1726 estimate D2E/DX2 ! ! D1 D(4,1,3,2) 0.0 estimate D2E/DX2 ! ! D2 D(6,1,3,2) -122.4639 estimate D2E/DX2 ! ! D3 D(7,1,3,2) 119.1632 estimate D2E/DX2 ! ! D4 D(3,1,4,2) 0.0 estimate D2E/DX2 ! ! D5 D(6,1,4,2) 122.4639 estimate D2E/DX2 ! ! D6 D(7,1,4,2) -119.1632 estimate D2E/DX2 ! ! D7 D(4,2,3,1) 0.0 estimate D2E/DX2 ! ! D8 D(5,2,3,1) -122.4639 estimate D2E/DX2 ! ! D9 D(8,2,3,1) 119.1632 estimate D2E/DX2 ! ! D10 D(3,2,4,1) 0.0 estimate D2E/DX2 ! ! D11 D(5,2,4,1) 122.4639 estimate D2E/DX2 ! ! D12 D(8,2,4,1) -119.1632 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 44 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.230223 0.482378 0.000000 2 13 0 -1.230223 -0.482378 0.000000 3 17 0 0.000000 0.000000 -1.780177 4 17 0 0.000000 0.000000 1.780177 5 17 0 -1.905060 -2.692528 0.000000 6 17 0 1.905060 2.692528 0.000000 7 35 0 3.212455 -0.844169 0.000000 8 35 0 -3.212455 0.844169 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.642830 0.000000 3 Cl 2.217018 2.217018 0.000000 4 Cl 2.217018 2.217018 3.560354 0.000000 5 Cl 4.462066 2.310880 3.748065 3.748065 0.000000 6 Cl 2.310880 4.462066 3.748065 3.748065 6.596654 7 Br 2.385156 4.457386 3.768490 3.768490 5.441084 8 Br 4.457386 2.385156 3.768490 3.768490 3.770611 6 7 8 6 Cl 0.000000 7 Br 3.770611 0.000000 8 Br 5.441084 6.643039 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2H[C2(Cl.Cl),SGH(Al2Br2Cl2)] Deg. of freedom 6 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.321415 0.000000 2 13 0 0.000000 -1.321415 0.000000 3 17 0 0.000000 0.000000 1.780177 4 17 0 0.000000 0.000000 -1.780177 5 17 0 -1.811279 -2.756488 0.000000 6 17 0 1.811279 2.756488 0.000000 7 35 0 -1.958607 2.682601 0.000000 8 35 0 1.958607 -2.682601 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5927121 0.2310809 0.1946454 General basis read from cards: (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 13 No pseudopotential on this center. 2 13 No pseudopotential on this center. 3 17 No pseudopotential on this center. 4 17 No pseudopotential on this center. 5 17 No pseudopotential on this center. 6 17 No pseudopotential on this center. 7 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 8 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 7 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 8 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** There are 45 symmetry adapted cartesian basis functions of AG symmetry. There are 20 symmetry adapted cartesian basis functions of BG symmetry. There are 23 symmetry adapted cartesian basis functions of AU symmetry. There are 42 symmetry adapted cartesian basis functions of BU symmetry. There are 42 symmetry adapted basis functions of AG symmetry. There are 20 symmetry adapted basis functions of BG symmetry. There are 22 symmetry adapted basis functions of AU symmetry. There are 40 symmetry adapted basis functions of BU symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 817.1017469494 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4225. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 2.65D-03 NBF= 42 20 22 40 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 42 20 22 40 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. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (BU) (BU) (AG) (AG) (AU) (AG) (BU) (AU) (AG) (BG) (BU) (BU) (BG) (AG) (BU) (BU) (AG) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (AU) (BU) (AG) (BU) (AG) (AG) (BU) (BG) (AG) (BU) (AU) (BU) (AG) (BG) (BU) (AG) (AU) (BU) (BG) (AU) (BG) (AG) (BU) Virtual (AG) (BU) (AG) (BU) (AU) (BU) (AG) (BG) (AG) (AG) (BG) (BU) (BU) (AG) (AU) (BU) (BU) (AG) (BG) (AU) (AG) (AU) (AG) (BU) (AG) (BG) (BU) (BG) (BU) (AU) (AG) (AU) (BU) (AG) (BG) (BG) (BU) (AU) (BU) (AG) (AG) (BG) (BU) (AG) (AU) (BU) (AG) (BU) (AU) (BG) (AU) (AG) (BU) (BG) (AG) (AU) (BU) (AG) (AU) (AG) (BU) (BG) (BU) (AG) (AG) (BU) (BG) (AU) (BU) (AG) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=37730252. 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) = -2352.35533414 A.U. after 13 cycles NFock= 13 Conv=0.83D-08 -V/T= 2.0098 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AG) (BU) (BU) (AG) (AG) (AU) (AG) (BU) (AU) (AG) (BG) (BU) (BU) (BG) (BU) (AG) (BG) (AU) (BU) (AG) (AG) (BU) (AG) (AU) (BG) (BU) (BU) (AG) (AG) (AU) (BU) (AG) (BU) (AG) (AG) (BU) (BG) (AU) (BU) (BG) (AG) (BU) (AG) (BU) (AG) (AU) (BU) (BG) (AU) (BG) (BU) (AG) Virtual (AG) (BU) (BU) (AG) (AU) (AG) (BG) (BU) (AG) (BG) (AG) (BU) (BU) (AU) (AG) (BU) (BG) (AG) (AU) (AG) (AU) (BU) (BG) (AG) (BU) (BG) (AG) (BU) (BU) (AG) (AU) (AU) (AU) (BG) (BU) (AG) (BU) (BG) (AG) (BU) (BG) (AG) (AU) (BU) (AG) (BU) (BU) (AG) (AU) (AU) (BG) (AG) (BU) (AG) (AU) (BG) (BU) (AG) (AG) (AU) (BG) (BU) (BU) (AG) (BG) (AU) (AG) (BU) (BU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -101.63990-101.63989-101.52767-101.52766 -56.19271 Alpha occ. eigenvalues -- -56.19270 -9.57580 -9.57577 -9.45833 -9.45830 Alpha occ. eigenvalues -- -7.33479 -7.33476 -7.33215 -7.33215 -7.32901 Alpha occ. eigenvalues -- -7.32898 -7.21876 -7.21876 -7.21323 -7.21323 Alpha occ. eigenvalues -- -7.21308 -7.21307 -4.27902 -4.27898 -2.83298 Alpha occ. eigenvalues -- -2.83268 -2.83260 -2.83242 -2.83019 -2.83018 Alpha occ. eigenvalues -- -0.95955 -0.94210 -0.80997 -0.80924 -0.76992 Alpha occ. eigenvalues -- -0.76907 -0.57391 -0.52610 -0.49688 -0.48644 Alpha occ. eigenvalues -- -0.46758 -0.44525 -0.41332 -0.39894 -0.37232 Alpha occ. eigenvalues -- -0.36375 -0.33639 -0.33629 -0.33375 -0.33134 Alpha occ. eigenvalues -- -0.31780 -0.31420 -0.31001 -0.30918 Alpha virt. eigenvalues -- -0.12080 -0.07769 -0.05151 -0.04081 -0.02379 Alpha virt. eigenvalues -- 0.02713 0.02995 0.04080 0.06009 0.09193 Alpha virt. eigenvalues -- 0.10810 0.11621 0.15004 0.15302 0.17106 Alpha virt. eigenvalues -- 0.21528 0.29520 0.29914 0.30227 0.31710 Alpha virt. eigenvalues -- 0.31773 0.32974 0.38425 0.38536 0.38870 Alpha virt. eigenvalues -- 0.41565 0.43145 0.43191 0.45239 0.48238 Alpha virt. eigenvalues -- 0.48308 0.50886 0.52168 0.52270 0.53168 Alpha virt. eigenvalues -- 0.54313 0.55045 0.56515 0.59111 0.60190 Alpha virt. eigenvalues -- 0.60870 0.61304 0.64261 0.64532 0.65286 Alpha virt. eigenvalues -- 0.67881 0.68663 0.69532 0.75676 0.79728 Alpha virt. eigenvalues -- 0.80659 0.81552 0.82366 0.84859 0.87013 Alpha virt. eigenvalues -- 0.87118 0.87167 0.87577 0.91452 0.92548 Alpha virt. eigenvalues -- 0.93013 0.93530 1.04268 1.05138 1.11763 Alpha virt. eigenvalues -- 1.13286 1.15530 1.15543 19.23307 19.38338 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.582679 -0.194142 0.198806 0.198806 -0.012939 0.369321 2 Al -0.194142 11.582679 0.198806 0.198806 0.369321 -0.012939 3 Cl 0.198806 0.198806 16.646599 -0.016389 -0.013929 -0.013929 4 Cl 0.198806 0.198806 -0.016389 16.646599 -0.013929 -0.013929 5 Cl -0.012939 0.369321 -0.013929 -0.013929 16.982241 -0.000001 6 Cl 0.369321 -0.012939 -0.013929 -0.013929 -0.000001 16.982241 7 Br 0.432098 -0.009101 -0.018786 -0.018786 -0.000028 -0.024089 8 Br -0.009101 0.432098 -0.018786 -0.018786 -0.024089 -0.000028 7 8 1 Al 0.432098 -0.009101 2 Al -0.009101 0.432098 3 Cl -0.018786 -0.018786 4 Cl -0.018786 -0.018786 5 Cl -0.000028 -0.024089 6 Cl -0.024089 -0.000028 7 Br 6.824131 -0.000003 8 Br -0.000003 6.824131 Mulliken charges: 1 1 Al 0.434473 2 Al 0.434473 3 Cl 0.037609 4 Cl 0.037609 5 Cl -0.286647 6 Cl -0.286647 7 Br -0.185435 8 Br -0.185435 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.434473 2 Al 0.434473 3 Cl 0.037609 4 Cl 0.037609 5 Cl -0.286647 6 Cl -0.286647 7 Br -0.185435 8 Br -0.185435 Electronic spatial extent (au): = 2676.4490 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -118.5317 YY= -128.8558 ZZ= -98.4236 XY= -1.6145 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.2613 YY= -13.5855 ZZ= 16.8468 XY= -1.6145 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1385.5762 YYYY= -3094.5787 ZZZZ= -548.3778 XXXY= 90.0169 XXXZ= 0.0000 YYYX= 81.4358 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -761.9407 XXZZ= -332.8121 YYZZ= -583.5105 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 34.2999 N-N= 8.171017469494D+02 E-N=-7.215662953569D+03 KE= 2.329591815425D+03 Symmetry AG KE= 1.006637188792D+03 Symmetry BG KE= 1.578588707018D+02 Symmetry AU KE= 4.361113415372D+02 Symmetry BU KE= 7.289844143945D+02 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4225. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.089635395 0.048440411 0.000000000 2 13 -0.089635395 -0.048440411 0.000000000 3 17 0.000000000 0.000000000 0.003640504 4 17 0.000000000 0.000000000 -0.003640504 5 17 0.019703032 0.039496175 0.000000000 6 17 -0.019703032 -0.039496175 0.000000000 7 35 -0.020559703 0.007219023 0.000000000 8 35 0.020559703 -0.007219023 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.089635395 RMS 0.032681804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043528248 RMS 0.019759275 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 --- 0.01206 0.06829 0.08973 0.08973 0.12633 Eigenvalues --- 0.14272 0.14272 0.14504 0.14732 0.17960 Eigenvalues --- 0.17960 0.18159 0.18159 0.18296 0.18296 Eigenvalues --- 0.18563 0.20062 0.25000 RFO step: Lambda=-5.81403089D-02 EMin= 1.20556413D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.614 Iteration 1 RMS(Cart)= 0.04576689 RMS(Int)= 0.00168273 Iteration 2 RMS(Cart)= 0.00184885 RMS(Int)= 0.00053064 Iteration 3 RMS(Cart)= 0.00000140 RMS(Int)= 0.00053063 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00053063 ClnCor: largest displacement from symmetrization is 8.47D-10 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.18956 0.01400 0.00000 0.03583 0.03583 4.22538 R2 4.18956 0.01400 0.00000 0.03583 0.03583 4.22538 R3 4.36693 -0.04353 0.00000 -0.13299 -0.13299 4.23394 R4 4.50729 -0.02110 0.00000 -0.08757 -0.08757 4.41972 R5 4.18956 0.01400 0.00000 0.03583 0.03583 4.22538 R6 4.18956 0.01400 0.00000 0.03583 0.03583 4.22538 R7 4.36693 -0.04353 0.00000 -0.13299 -0.13299 4.23394 R8 4.50729 -0.02110 0.00000 -0.08757 -0.08757 4.41972 A1 1.86449 -0.03853 0.00000 -0.08419 -0.08468 1.77981 A2 1.94996 0.00639 0.00000 0.00560 0.00438 1.95433 A3 1.91787 0.00688 0.00000 0.01214 0.01159 1.92946 A4 1.94996 0.00639 0.00000 0.00560 0.00438 1.95433 A5 1.91787 0.00688 0.00000 0.01214 0.01159 1.92946 A6 1.86422 0.01268 0.00000 0.04988 0.04925 1.91346 A7 1.86449 -0.03853 0.00000 -0.08419 -0.08468 1.77981 A8 1.94996 0.00639 0.00000 0.00560 0.00438 1.95433 A9 1.91787 0.00688 0.00000 0.01214 0.01159 1.92946 A10 1.94996 0.00639 0.00000 0.00560 0.00438 1.95433 A11 1.91787 0.00688 0.00000 0.01214 0.01159 1.92946 A12 1.86422 0.01268 0.00000 0.04988 0.04925 1.91346 A13 1.27710 0.03853 0.00000 0.08419 0.08468 1.36179 A14 1.27710 0.03853 0.00000 0.08419 0.08468 1.36179 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.13740 0.01379 0.00000 0.04560 0.04521 -2.09219 D3 2.07979 -0.01045 0.00000 -0.02790 -0.02791 2.05188 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 2.13740 -0.01379 0.00000 -0.04560 -0.04521 2.09219 D6 -2.07979 0.01045 0.00000 0.02790 0.02791 -2.05188 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.13740 0.01379 0.00000 0.04560 0.04521 -2.09219 D9 2.07979 -0.01045 0.00000 -0.02790 -0.02791 2.05188 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.13740 -0.01379 0.00000 -0.04560 -0.04521 2.09219 D12 -2.07979 0.01045 0.00000 0.02790 0.02791 -2.05188 Item Value Threshold Converged? Maximum Force 0.043528 0.000450 NO RMS Force 0.019759 0.000300 NO Maximum Displacement 0.155858 0.001800 NO RMS Displacement 0.046486 0.001200 NO Predicted change in Energy=-2.765732D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.312700 0.507864 0.000000 2 13 0 -1.312700 -0.507864 0.000000 3 17 0 0.000000 0.000000 -1.737378 4 17 0 0.000000 0.000000 1.737378 5 17 0 -1.904783 -2.668720 0.000000 6 17 0 1.904783 2.668720 0.000000 7 35 0 3.229560 -0.832174 0.000000 8 35 0 -3.229560 0.832174 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.815036 0.000000 3 Cl 2.235976 2.235976 0.000000 4 Cl 2.235976 2.235976 3.474756 0.000000 5 Cl 4.521380 2.240504 3.710626 3.710626 0.000000 6 Cl 2.240504 4.521380 3.710626 3.710626 6.557519 7 Br 2.338815 4.553823 3.760459 3.760459 5.452924 8 Br 4.553823 2.338815 3.760459 3.760459 3.743166 6 7 8 6 Cl 0.000000 7 Br 3.743166 0.000000 8 Br 5.452924 6.670104 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2H[C2(Cl.Cl),SGH(Al2Br2Cl2)] Deg. of freedom 6 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.407518 0.000000 2 13 0 0.000000 -1.407518 0.000000 3 17 0 0.000000 0.000000 1.737378 4 17 0 0.000000 0.000000 -1.737378 5 17 0 -1.801652 -2.739400 0.000000 6 17 0 1.801652 2.739400 0.000000 7 35 0 -1.941412 2.711733 0.000000 8 35 0 1.941412 -2.711733 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6076825 0.2292107 0.1933129 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 45 symmetry adapted cartesian basis functions of AG symmetry. There are 20 symmetry adapted cartesian basis functions of BG symmetry. There are 23 symmetry adapted cartesian basis functions of AU symmetry. There are 42 symmetry adapted cartesian basis functions of BU symmetry. There are 42 symmetry adapted basis functions of AG symmetry. There are 20 symmetry adapted basis functions of BG symmetry. There are 22 symmetry adapted basis functions of AU symmetry. There are 40 symmetry adapted basis functions of BU symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 819.2415481502 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4225. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 3.39D-03 NBF= 42 20 22 40 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 42 20 22 40 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000000 0.000000 0.003094 Ang= 0.35 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (BU) (BU) (AG) (AG) (AU) (AG) (BU) (AU) (AG) (BG) (BU) (BU) (BG) (BU) (AG) (BG) (AU) (BU) (AG) (AG) (BU) (AG) (AU) (BG) (BU) (BU) (AG) (AG) (AU) (BU) (AG) (BU) (AG) (AG) (BU) (BG) (AU) (BU) (BG) (AG) (BU) (AG) (BU) (AG) (AU) (BU) (BG) (AU) (BG) (BU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=37730252. 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) = -2352.38569519 A.U. after 11 cycles NFock= 11 Conv=0.62D-08 -V/T= 2.0097 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4225. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.059981356 0.036818316 0.000000000 2 13 -0.059981356 -0.036818316 0.000000000 3 17 0.000000000 0.000000000 0.004022697 4 17 0.000000000 0.000000000 -0.004022697 5 17 0.015063757 0.030850328 0.000000000 6 17 -0.015063757 -0.030850328 0.000000000 7 35 -0.013225570 0.003622354 0.000000000 8 35 0.013225570 -0.003622354 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.059981356 RMS 0.022978668 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033734388 RMS 0.013771454 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= -3.04D-02 DEPred=-2.77D-02 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 3.18D-01 DXNew= 5.0454D-01 9.5477D-01 Trust test= 1.10D+00 RLast= 3.18D-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)= 0.09199822 RMS(Int)= 0.01899228 Iteration 2 RMS(Cart)= 0.01874588 RMS(Int)= 0.00321530 Iteration 3 RMS(Cart)= 0.00003226 RMS(Int)= 0.00321523 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00321523 ClnCor: largest displacement from symmetrization is 2.39D-08 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.22538 0.00883 0.07165 0.00000 0.07165 4.29703 R2 4.22538 0.00883 0.07165 0.00000 0.07165 4.29703 R3 4.23394 -0.03373 -0.26598 0.00000 -0.26598 3.96796 R4 4.41972 -0.01291 -0.17514 0.00000 -0.17514 4.24458 R5 4.22538 0.00883 0.07165 0.00000 0.07165 4.29703 R6 4.22538 0.00883 0.07165 0.00000 0.07165 4.29703 R7 4.23394 -0.03373 -0.26598 0.00000 -0.26598 3.96796 R8 4.41972 -0.01291 -0.17514 0.00000 -0.17514 4.24458 A1 1.77981 -0.02518 -0.16937 0.00000 -0.17215 1.60766 A2 1.95433 0.00257 0.00875 0.00000 0.00154 1.95587 A3 1.92946 0.00361 0.02318 0.00000 0.01988 1.94935 A4 1.95433 0.00257 0.00875 0.00000 0.00154 1.95587 A5 1.92946 0.00361 0.02318 0.00000 0.01988 1.94935 A6 1.91346 0.01075 0.09849 0.00000 0.09454 2.00800 A7 1.77981 -0.02518 -0.16937 0.00000 -0.17215 1.60766 A8 1.95433 0.00257 0.00875 0.00000 0.00154 1.95587 A9 1.92946 0.00361 0.02318 0.00000 0.01988 1.94935 A10 1.95433 0.00257 0.00875 0.00000 0.00154 1.95587 A11 1.92946 0.00361 0.02318 0.00000 0.01988 1.94935 A12 1.91346 0.01075 0.09849 0.00000 0.09454 2.00800 A13 1.36179 0.02518 0.16937 0.00000 0.17215 1.53394 A14 1.36179 0.02518 0.16937 0.00000 0.17215 1.53394 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.09219 0.01054 0.09042 0.00000 0.08736 -2.00483 D3 2.05188 -0.00770 -0.05583 0.00000 -0.05570 1.99618 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 2.09219 -0.01054 -0.09042 0.00000 -0.08736 2.00483 D6 -2.05188 0.00770 0.05583 0.00000 0.05570 -1.99618 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09219 0.01054 0.09042 0.00000 0.08736 -2.00483 D9 2.05188 -0.00770 -0.05583 0.00000 -0.05570 1.99618 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.09219 -0.01054 -0.09042 0.00000 -0.08736 2.00483 D12 -2.05188 0.00770 0.05583 0.00000 0.05570 -1.99618 Item Value Threshold Converged? Maximum Force 0.033734 0.000450 NO RMS Force 0.013771 0.000300 NO Maximum Displacement 0.308247 0.001800 NO RMS Displacement 0.097480 0.001200 NO Predicted change in Energy=-2.893997D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.475817 0.558556 0.000000 2 13 0 -1.475817 -0.558556 0.000000 3 17 0 0.000000 0.000000 -1.637244 4 17 0 0.000000 0.000000 1.637244 5 17 0 -1.913850 -2.612110 0.000000 6 17 0 1.913850 2.612110 0.000000 7 35 0 3.267509 -0.796048 0.000000 8 35 0 -3.267509 0.796048 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.155960 0.000000 3 Cl 2.273893 2.273893 0.000000 4 Cl 2.273893 2.273893 3.274488 0.000000 5 Cl 4.641439 2.099752 3.628568 3.628568 0.000000 6 Cl 2.099752 4.641439 3.628568 3.628568 6.476400 7 Br 2.246133 4.749268 3.740438 3.740438 5.490407 8 Br 4.749268 2.246133 3.740438 3.740438 3.667142 6 7 8 6 Cl 0.000000 7 Br 3.667142 0.000000 8 Br 5.490407 6.726161 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2H[C2(Cl.Cl),SGH(Al2Br2Cl2)] Deg. of freedom 6 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.577980 0.000000 2 13 0 0.000000 -1.577980 0.000000 3 17 0 0.000000 0.000000 1.637244 4 17 0 0.000000 0.000000 -1.637244 5 17 0 -1.765552 -2.714547 0.000000 6 17 0 1.765552 2.714547 0.000000 7 35 0 -1.901105 2.774186 0.000000 8 35 0 1.901105 -2.774186 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6468129 0.2249607 0.1904996 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 45 symmetry adapted cartesian basis functions of AG symmetry. There are 20 symmetry adapted cartesian basis functions of BG symmetry. There are 23 symmetry adapted cartesian basis functions of AU symmetry. There are 42 symmetry adapted cartesian basis functions of BU symmetry. There are 42 symmetry adapted basis functions of AG symmetry. There are 20 symmetry adapted basis functions of BG symmetry. There are 22 symmetry adapted basis functions of AU symmetry. There are 40 symmetry adapted basis functions of BU symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 826.3877178909 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4247. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.08D-03 NBF= 42 20 22 40 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 42 20 22 40 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 0.000000 0.000000 0.005939 Ang= 0.68 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (BU) (BU) (AG) (AG) (AU) (AG) (BU) (AU) (AG) (BU) (BG) (BU) (BG) (BU) (AG) (BG) (AU) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (AG) (AU) (BU) (AG) (BU) (AG) (AG) (BU) (BG) (AU) (BU) (BG) (AG) (BU) (AG) (BU) (AU) (AG) (BU) (BG) (AU) (BG) (BU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=37730252. 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) = -2352.41355082 A.U. after 11 cycles NFock= 11 Conv=0.62D-08 -V/T= 2.0096 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4247. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.005902030 0.009441295 0.000000000 2 13 -0.005902030 -0.009441295 0.000000000 3 17 0.000000000 0.000000000 -0.001424365 4 17 0.000000000 0.000000000 0.001424365 5 17 0.004214502 -0.000125988 0.000000000 6 17 -0.004214502 0.000125988 0.000000000 7 35 0.005531708 -0.008037083 0.000000000 8 35 -0.005531708 0.008037083 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.009441295 RMS 0.004462559 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009261152 RMS 0.003798551 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 --- 0.01206 0.08973 0.09276 0.09870 0.10863 Eigenvalues --- 0.14272 0.14643 0.14643 0.14690 0.14690 Eigenvalues --- 0.15928 0.16145 0.16244 0.17845 0.18159 Eigenvalues --- 0.18784 0.19663 0.22795 RFO step: Lambda=-4.14568910D-03 EMin= 1.20556413D-02 Quartic linear search produced a step of 0.07915. Iteration 1 RMS(Cart)= 0.04391658 RMS(Int)= 0.00092406 Iteration 2 RMS(Cart)= 0.00067961 RMS(Int)= 0.00051906 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00051906 ClnCor: largest displacement from symmetrization is 1.23D-09 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.29703 0.00304 0.00567 0.01953 0.02520 4.32224 R2 4.29703 0.00304 0.00567 0.01953 0.02520 4.32224 R3 3.96796 -0.00076 -0.02105 -0.00785 -0.02891 3.93905 R4 4.24458 0.00926 -0.01386 0.10439 0.09053 4.33510 R5 4.29703 0.00304 0.00567 0.01953 0.02520 4.32224 R6 4.29703 0.00304 0.00567 0.01953 0.02520 4.32224 R7 3.96796 -0.00076 -0.02105 -0.00785 -0.02891 3.93905 R8 4.24458 0.00926 -0.01386 0.10439 0.09053 4.33510 A1 1.60766 -0.00384 -0.01362 -0.02766 -0.04176 1.56590 A2 1.95587 -0.00186 0.00012 -0.01428 -0.01529 1.94059 A3 1.94935 -0.00093 0.00157 -0.00427 -0.00314 1.94620 A4 1.95587 -0.00186 0.00012 -0.01428 -0.01529 1.94059 A5 1.94935 -0.00093 0.00157 -0.00427 -0.00314 1.94620 A6 2.00800 0.00696 0.00748 0.04771 0.05490 2.06290 A7 1.60766 -0.00384 -0.01362 -0.02766 -0.04176 1.56590 A8 1.95587 -0.00186 0.00012 -0.01428 -0.01529 1.94059 A9 1.94935 -0.00093 0.00157 -0.00427 -0.00314 1.94620 A10 1.95587 -0.00186 0.00012 -0.01428 -0.01529 1.94059 A11 1.94935 -0.00093 0.00157 -0.00427 -0.00314 1.94620 A12 2.00800 0.00696 0.00748 0.04771 0.05490 2.06290 A13 1.53394 0.00384 0.01362 0.02766 0.04176 1.57569 A14 1.53394 0.00384 0.01362 0.02766 0.04176 1.57569 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.00483 0.00426 0.00691 0.03185 0.03803 -1.96679 D3 1.99618 -0.00296 -0.00441 -0.01817 -0.02239 1.97379 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 2.00483 -0.00426 -0.00691 -0.03185 -0.03803 1.96679 D6 -1.99618 0.00296 0.00441 0.01817 0.02239 -1.97379 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.00483 0.00426 0.00691 0.03185 0.03803 -1.96679 D9 1.99618 -0.00296 -0.00441 -0.01817 -0.02239 1.97379 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.00483 -0.00426 -0.00691 -0.03185 -0.03803 1.96679 D12 -1.99618 0.00296 0.00441 0.01817 0.02239 -1.97379 Item Value Threshold Converged? Maximum Force 0.009261 0.000450 NO RMS Force 0.003799 0.000300 NO Maximum Displacement 0.099840 0.001800 NO RMS Displacement 0.043773 0.001200 NO Predicted change in Energy=-2.323228D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.516777 0.572627 0.000000 2 13 0 -1.516777 -0.572627 0.000000 3 17 0 0.000000 0.000000 -1.613353 4 17 0 0.000000 0.000000 1.613353 5 17 0 -1.877762 -2.625587 0.000000 6 17 0 1.877762 2.625587 0.000000 7 35 0 3.320343 -0.845032 0.000000 8 35 0 -3.320343 0.845032 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.242539 0.000000 3 Cl 2.287230 2.287230 0.000000 4 Cl 2.287230 2.287230 3.226705 0.000000 5 Cl 4.663847 2.084456 3.608685 3.608685 0.000000 6 Cl 2.084456 4.663847 3.608685 3.608685 6.455912 7 Br 2.294036 4.844784 3.787039 3.787039 5.494604 8 Br 4.844784 2.294036 3.787039 3.787039 3.758489 6 7 8 6 Cl 0.000000 7 Br 3.758489 0.000000 8 Br 5.494604 6.852373 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2H[C2(Cl.Cl),SGH(Al2Br2Cl2)] Deg. of freedom 6 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.621270 0.000000 2 13 0 0.000000 -1.621270 0.000000 3 17 0 0.000000 0.000000 1.613353 4 17 0 0.000000 0.000000 -1.613353 5 17 0 -1.793147 -2.684087 0.000000 6 17 0 1.793147 2.684087 0.000000 7 35 0 -1.963302 2.807881 0.000000 8 35 0 1.963302 -2.807881 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6374386 0.2202439 0.1855706 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 45 symmetry adapted cartesian basis functions of AG symmetry. There are 20 symmetry adapted cartesian basis functions of BG symmetry. There are 23 symmetry adapted cartesian basis functions of AU symmetry. There are 42 symmetry adapted cartesian basis functions of BU symmetry. There are 42 symmetry adapted basis functions of AG symmetry. There are 20 symmetry adapted basis functions of BG symmetry. There are 22 symmetry adapted basis functions of AU symmetry. There are 40 symmetry adapted basis functions of BU symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 823.6551593363 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4225. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.67D-03 NBF= 42 20 22 40 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 42 20 22 40 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001310 Ang= -0.15 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (AG) (BU) (BU) (BG) (AU) (AG) (BU) (BG) (BU) (AG) (BG) (AU) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (AG) (AU) (BU) (AG) (BU) (AG) (AG) (BU) (BG) (BU) (AG) (AU) (BU) (BG) (AG) (BU) (AU) (AG) (BU) (BG) (AU) (BG) (AG) (BU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=37730252. 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) = -2352.41559897 A.U. after 11 cycles NFock= 11 Conv=0.60D-08 -V/T= 2.0096 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4225. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.006632778 -0.004369251 0.000000000 2 13 -0.006632778 0.004369251 0.000000000 3 17 0.000000000 0.000000000 -0.002815501 4 17 0.000000000 0.000000000 0.002815501 5 17 0.001183768 -0.003398611 0.000000000 6 17 -0.001183768 0.003398611 0.000000000 7 35 -0.004403067 0.001409303 0.000000000 8 35 0.004403067 -0.001409303 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.006632778 RMS 0.002962771 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004331294 RMS 0.001861451 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= -2.05D-03 DEPred=-2.32D-03 R= 8.82D-01 TightC=F SS= 1.41D+00 RLast= 2.06D-01 DXNew= 8.4853D-01 6.1753D-01 Trust test= 8.82D-01 RLast= 2.06D-01 DXMaxT set to 6.18D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01206 0.08241 0.08973 0.10645 0.13559 Eigenvalues --- 0.14001 0.14001 0.14036 0.14036 0.14272 Eigenvalues --- 0.15595 0.16541 0.16896 0.17899 0.18159 Eigenvalues --- 0.18826 0.19631 0.23366 RFO step: Lambda=-7.36165415D-04 EMin= 1.20556413D-02 Quartic linear search produced a step of -0.06283. Iteration 1 RMS(Cart)= 0.01641573 RMS(Int)= 0.00013122 Iteration 2 RMS(Cart)= 0.00013037 RMS(Int)= 0.00001110 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001110 ClnCor: largest displacement from symmetrization is 1.05D-09 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.32224 0.00139 -0.00158 0.01285 0.01127 4.33351 R2 4.32224 0.00139 -0.00158 0.01285 0.01127 4.33351 R3 3.93905 0.00314 0.00182 0.01550 0.01732 3.95637 R4 4.33510 -0.00433 -0.00569 -0.02202 -0.02770 4.30740 R5 4.32224 0.00139 -0.00158 0.01285 0.01127 4.33351 R6 4.32224 0.00139 -0.00158 0.01285 0.01127 4.33351 R7 3.93905 0.00314 0.00182 0.01550 0.01732 3.95637 R8 4.33510 -0.00433 -0.00569 -0.02202 -0.02770 4.30740 A1 1.56590 0.00119 0.00262 -0.00661 -0.00399 1.56191 A2 1.94059 -0.00131 0.00096 -0.00965 -0.00869 1.93190 A3 1.94620 -0.00134 0.00020 -0.00719 -0.00701 1.93919 A4 1.94059 -0.00131 0.00096 -0.00965 -0.00869 1.93190 A5 1.94620 -0.00134 0.00020 -0.00719 -0.00701 1.93919 A6 2.06290 0.00335 -0.00345 0.02972 0.02629 2.08920 A7 1.56590 0.00119 0.00262 -0.00661 -0.00399 1.56191 A8 1.94059 -0.00131 0.00096 -0.00965 -0.00869 1.93190 A9 1.94620 -0.00134 0.00020 -0.00719 -0.00701 1.93919 A10 1.94059 -0.00131 0.00096 -0.00965 -0.00869 1.93190 A11 1.94620 -0.00134 0.00020 -0.00719 -0.00701 1.93919 A12 2.06290 0.00335 -0.00345 0.02972 0.02629 2.08920 A13 1.57569 -0.00119 -0.00262 0.00661 0.00399 1.57968 A14 1.57569 -0.00119 -0.00262 0.00661 0.00399 1.57968 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -1.96679 0.00113 -0.00239 0.01473 0.01233 -1.95446 D3 1.97379 -0.00117 0.00141 -0.01181 -0.01038 1.96341 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 1.96679 -0.00113 0.00239 -0.01473 -0.01233 1.95446 D6 -1.97379 0.00117 -0.00141 0.01181 0.01038 -1.96341 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -1.96679 0.00113 -0.00239 0.01473 0.01233 -1.95446 D9 1.97379 -0.00117 0.00141 -0.01181 -0.01038 1.96341 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 1.96679 -0.00113 0.00239 -0.01473 -0.01233 1.95446 D12 -1.97379 0.00117 -0.00141 0.01181 0.01038 -1.96341 Item Value Threshold Converged? Maximum Force 0.004331 0.000450 NO RMS Force 0.001861 0.000300 NO Maximum Displacement 0.042941 0.001800 NO RMS Displacement 0.016375 0.001200 NO Predicted change in Energy=-3.802760D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.524611 0.572976 0.000000 2 13 0 -1.524611 -0.572976 0.000000 3 17 0 0.000000 0.000000 -1.614311 4 17 0 0.000000 0.000000 1.614311 5 17 0 -1.860566 -2.639466 0.000000 6 17 0 1.860566 2.639466 0.000000 7 35 0 3.297619 -0.859503 0.000000 8 35 0 -3.297619 0.859503 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.257448 0.000000 3 Cl 2.293194 2.293194 0.000000 4 Cl 2.293194 2.293194 3.228622 0.000000 5 Cl 4.666820 2.093620 3.610330 3.610330 0.000000 6 Cl 2.093620 4.666820 3.610330 3.610330 6.458632 7 Br 2.279376 4.830735 3.770814 3.770814 5.456660 8 Br 4.830735 2.279376 3.770814 3.770814 3.782579 6 7 8 6 Cl 0.000000 7 Br 3.782579 0.000000 8 Br 5.456660 6.815581 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2H[C2(Cl.Cl),SGH(Al2Br2Cl2)] Deg. of freedom 6 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.628724 0.000000 2 13 0 0.000000 -1.628724 0.000000 3 17 0 0.000000 0.000000 1.614311 4 17 0 0.000000 0.000000 -1.614311 5 17 0 -1.816207 -2.670183 0.000000 6 17 0 1.816207 2.670183 0.000000 7 35 0 -1.964646 2.784458 0.000000 8 35 0 1.964646 -2.784458 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6304506 0.2227952 0.1867998 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 45 symmetry adapted cartesian basis functions of AG symmetry. There are 20 symmetry adapted cartesian basis functions of BG symmetry. There are 23 symmetry adapted cartesian basis functions of AU symmetry. There are 42 symmetry adapted cartesian basis functions of BU symmetry. There are 42 symmetry adapted basis functions of AG symmetry. There are 20 symmetry adapted basis functions of BG symmetry. There are 22 symmetry adapted basis functions of AU symmetry. There are 40 symmetry adapted basis functions of BU symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 822.9389875163 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4225. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.75D-03 NBF= 42 20 22 40 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 42 20 22 40 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000214 Ang= -0.02 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (AG) (BU) (BU) (BG) (AU) (AG) (BU) (BG) (BU) (AG) (BG) (AU) (BU) (AG) (AG) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (BG) (BU) (AG) (AU) (BU) (BG) (AG) (BU) (AU) (AG) (BG) (BU) (AU) (BG) (AG) (BU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=37730252. 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) = -2352.41610825 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0096 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4225. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.002216364 -0.000390326 0.000000000 2 13 -0.002216364 0.000390326 0.000000000 3 17 0.000000000 0.000000000 -0.002062592 4 17 0.000000000 0.000000000 0.002062592 5 17 0.000989020 -0.000205722 0.000000000 6 17 -0.000989020 0.000205722 0.000000000 7 35 -0.001326296 0.000012420 0.000000000 8 35 0.001326296 -0.000012420 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.002216364 RMS 0.001004100 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001837831 RMS 0.000913098 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= -5.09D-04 DEPred=-3.80D-04 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 7.50D-02 DXNew= 1.0386D+00 2.2504D-01 Trust test= 1.34D+00 RLast= 7.50D-02 DXMaxT set to 6.18D-01 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01206 0.06168 0.08973 0.10819 0.13529 Eigenvalues --- 0.13894 0.13894 0.13937 0.13937 0.14272 Eigenvalues --- 0.14416 0.16646 0.17054 0.17883 0.18159 Eigenvalues --- 0.18828 0.19622 0.22140 RFO step: Lambda=-1.26040780D-04 EMin= 1.20556413D-02 Quartic linear search produced a step of 0.52332. Iteration 1 RMS(Cart)= 0.01730951 RMS(Int)= 0.00010786 Iteration 2 RMS(Cart)= 0.00011105 RMS(Int)= 0.00002043 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002043 ClnCor: largest displacement from symmetrization is 1.04D-09 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.33351 0.00067 0.00590 0.00391 0.00981 4.34332 R2 4.33351 0.00067 0.00590 0.00391 0.00981 4.34332 R3 3.95637 0.00004 0.00906 -0.00740 0.00167 3.95803 R4 4.30740 -0.00104 -0.01450 0.00296 -0.01154 4.29585 R5 4.33351 0.00067 0.00590 0.00391 0.00981 4.34332 R6 4.33351 0.00067 0.00590 0.00391 0.00981 4.34332 R7 3.95637 0.00004 0.00906 -0.00740 0.00167 3.95803 R8 4.30740 -0.00104 -0.01450 0.00296 -0.01154 4.29585 A1 1.56191 0.00153 -0.00209 0.00624 0.00413 1.56604 A2 1.93190 -0.00096 -0.00455 -0.00579 -0.01036 1.92153 A3 1.93919 -0.00083 -0.00367 -0.00342 -0.00710 1.93209 A4 1.93190 -0.00096 -0.00455 -0.00579 -0.01036 1.92153 A5 1.93919 -0.00083 -0.00367 -0.00342 -0.00710 1.93209 A6 2.08920 0.00184 0.01376 0.01041 0.02419 2.11338 A7 1.56191 0.00153 -0.00209 0.00624 0.00413 1.56604 A8 1.93190 -0.00096 -0.00455 -0.00579 -0.01036 1.92153 A9 1.93919 -0.00083 -0.00367 -0.00342 -0.00710 1.93209 A10 1.93190 -0.00096 -0.00455 -0.00579 -0.01036 1.92153 A11 1.93919 -0.00083 -0.00367 -0.00342 -0.00710 1.93209 A12 2.08920 0.00184 0.01376 0.01041 0.02419 2.11338 A13 1.57968 -0.00153 0.00209 -0.00624 -0.00413 1.57556 A14 1.57968 -0.00153 0.00209 -0.00624 -0.00413 1.57556 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -1.95446 0.00055 0.00645 0.00455 0.01097 -1.94349 D3 1.96341 -0.00039 -0.00543 -0.00163 -0.00704 1.95637 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 1.95446 -0.00055 -0.00645 -0.00455 -0.01097 1.94349 D6 -1.96341 0.00039 0.00543 0.00163 0.00704 -1.95637 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -1.95446 0.00055 0.00645 0.00455 0.01097 -1.94349 D9 1.96341 -0.00039 -0.00543 -0.00163 -0.00704 1.95637 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 1.95446 -0.00055 -0.00645 -0.00455 -0.01097 1.94349 D12 -1.96341 0.00039 0.00543 0.00163 0.00704 -1.95637 Item Value Threshold Converged? Maximum Force 0.001838 0.000450 NO RMS Force 0.000913 0.000300 NO Maximum Displacement 0.049922 0.001800 NO RMS Displacement 0.017315 0.001200 NO Predicted change in Energy=-1.323327D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.525639 0.571218 0.000000 2 13 0 -1.525639 -0.571218 0.000000 3 17 0 0.000000 0.000000 -1.621333 4 17 0 0.000000 0.000000 1.621333 5 17 0 -1.834148 -2.642873 0.000000 6 17 0 1.834148 2.642873 0.000000 7 35 0 3.278279 -0.876540 0.000000 8 35 0 -3.278279 0.876540 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.258136 0.000000 3 Cl 2.298387 2.298387 0.000000 4 Cl 2.298387 2.298387 3.242665 0.000000 5 Cl 4.649575 2.094501 3.602443 3.602443 0.000000 6 Cl 2.094501 4.649575 3.602443 3.602443 6.433935 7 Br 2.273268 4.813610 3.760871 3.760871 5.408959 8 Br 4.813610 2.273268 3.760871 3.760871 3.804179 6 7 8 6 Cl 0.000000 7 Br 3.804179 0.000000 8 Br 5.408959 6.786879 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2H[C2(Cl.Cl),SGH(Al2Br2Cl2)] Deg. of freedom 6 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.629068 0.000000 2 13 0 0.000000 -1.629068 0.000000 3 17 0 0.000000 0.000000 1.621333 4 17 0 0.000000 0.000000 -1.621333 5 17 0 -1.831950 -2.644397 0.000000 6 17 0 1.831950 2.644397 0.000000 7 35 0 -1.970386 2.762790 0.000000 8 35 0 1.970386 -2.762790 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6254358 0.2251939 0.1882550 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 45 symmetry adapted cartesian basis functions of AG symmetry. There are 20 symmetry adapted cartesian basis functions of BG symmetry. There are 23 symmetry adapted cartesian basis functions of AU symmetry. There are 42 symmetry adapted cartesian basis functions of BU symmetry. There are 42 symmetry adapted basis functions of AG symmetry. There are 20 symmetry adapted basis functions of BG symmetry. There are 22 symmetry adapted basis functions of AU symmetry. There are 40 symmetry adapted basis functions of BU symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 823.2595337922 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4227. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.72D-03 NBF= 42 20 22 40 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 42 20 22 40 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000437 Ang= -0.05 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (AG) (BU) (BU) (BG) (AU) (AG) (BU) (BG) (BU) (AG) (BG) (AU) (BU) (AG) (AG) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (BG) (BU) (AG) (AU) (BU) (BG) (AG) (BU) (AU) (AG) (BU) (BG) (AU) (BG) (AG) (BU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=37730252. 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) = -2352.41626549 A.U. after 10 cycles NFock= 10 Conv=0.44D-08 -V/T= 2.0097 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4227. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000463261 0.000284939 0.000000000 2 13 0.000463261 -0.000284939 0.000000000 3 17 0.000000000 0.000000000 -0.000633153 4 17 0.000000000 0.000000000 0.000633153 5 17 0.000293796 0.000218961 0.000000000 6 17 -0.000293796 -0.000218961 0.000000000 7 35 0.000151969 -0.000358791 0.000000000 8 35 -0.000151969 0.000358791 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000633153 RMS 0.000286177 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000893098 RMS 0.000374858 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= -1.57D-04 DEPred=-1.32D-04 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 5.66D-02 DXNew= 1.0386D+00 1.6988D-01 Trust test= 1.19D+00 RLast= 5.66D-02 DXMaxT set to 6.18D-01 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.01206 0.05864 0.08973 0.10898 0.13216 Eigenvalues --- 0.13891 0.13891 0.13952 0.13952 0.14097 Eigenvalues --- 0.14272 0.16706 0.17123 0.17919 0.18159 Eigenvalues --- 0.18820 0.19614 0.21481 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-1.21043428D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.24423 -0.24423 Iteration 1 RMS(Cart)= 0.00711392 RMS(Int)= 0.00000939 Iteration 2 RMS(Cart)= 0.00001248 RMS(Int)= 0.00000186 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000186 ClnCor: largest displacement from symmetrization is 3.41D-09 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34332 -0.00001 0.00240 -0.00100 0.00139 4.34471 R2 4.34332 -0.00001 0.00240 -0.00100 0.00139 4.34471 R3 3.95803 -0.00026 0.00041 -0.00023 0.00018 3.95821 R4 4.29585 0.00035 -0.00282 0.00410 0.00128 4.29713 R5 4.34332 -0.00001 0.00240 -0.00100 0.00139 4.34471 R6 4.34332 -0.00001 0.00240 -0.00100 0.00139 4.34471 R7 3.95803 -0.00026 0.00041 -0.00023 0.00018 3.95821 R8 4.29585 0.00035 -0.00282 0.00410 0.00128 4.29713 A1 1.56604 0.00089 0.00101 0.00398 0.00499 1.57103 A2 1.92153 -0.00034 -0.00253 -0.00105 -0.00358 1.91795 A3 1.93209 -0.00028 -0.00173 -0.00077 -0.00250 1.92959 A4 1.92153 -0.00034 -0.00253 -0.00105 -0.00358 1.91795 A5 1.93209 -0.00028 -0.00173 -0.00077 -0.00250 1.92959 A6 2.11338 0.00045 0.00591 0.00052 0.00643 2.11982 A7 1.56604 0.00089 0.00101 0.00398 0.00499 1.57103 A8 1.92153 -0.00034 -0.00253 -0.00105 -0.00358 1.91795 A9 1.93209 -0.00028 -0.00173 -0.00077 -0.00250 1.92959 A10 1.92153 -0.00034 -0.00253 -0.00105 -0.00358 1.91795 A11 1.93209 -0.00028 -0.00173 -0.00077 -0.00250 1.92959 A12 2.11338 0.00045 0.00591 0.00052 0.00643 2.11982 A13 1.57556 -0.00089 -0.00101 -0.00398 -0.00499 1.57057 A14 1.57556 -0.00089 -0.00101 -0.00398 -0.00499 1.57057 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -1.94349 0.00007 0.00268 -0.00028 0.00240 -1.94110 D3 1.95637 0.00002 -0.00172 0.00068 -0.00105 1.95532 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 1.94349 -0.00007 -0.00268 0.00028 -0.00240 1.94110 D6 -1.95637 -0.00002 0.00172 -0.00068 0.00105 -1.95532 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -1.94349 0.00007 0.00268 -0.00028 0.00240 -1.94110 D9 1.95637 0.00002 -0.00172 0.00068 -0.00105 1.95532 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 1.94349 -0.00007 -0.00268 0.00028 -0.00240 1.94110 D12 -1.95637 -0.00002 0.00172 -0.00068 0.00105 -1.95532 Item Value Threshold Converged? Maximum Force 0.000893 0.000450 NO RMS Force 0.000375 0.000300 NO Maximum Displacement 0.020779 0.001800 NO RMS Displacement 0.007121 0.001200 NO Predicted change in Energy=-1.630443D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.522483 0.569576 0.000000 2 13 0 -1.522483 -0.569576 0.000000 3 17 0 0.000000 0.000000 -1.625914 4 17 0 0.000000 0.000000 1.625914 5 17 0 -1.823152 -2.642478 0.000000 6 17 0 1.823152 2.642478 0.000000 7 35 0 3.271812 -0.883239 0.000000 8 35 0 -3.271812 0.883239 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.251075 0.000000 3 Cl 2.299123 2.299123 0.000000 4 Cl 2.299123 2.299123 3.251827 0.000000 5 Cl 4.637949 2.094594 3.598634 3.598634 0.000000 6 Cl 2.094594 4.637949 3.598634 3.598634 6.420770 7 Br 2.273944 4.804545 3.758784 3.758784 5.390137 8 Br 4.804545 2.273944 3.758784 3.758784 3.811731 6 7 8 6 Cl 0.000000 7 Br 3.811731 0.000000 8 Br 5.390137 6.777865 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2H[C2(Cl.Cl),SGH(Al2Br2Cl2)] Deg. of freedom 6 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.625538 0.000000 2 13 0 0.000000 -1.625538 0.000000 3 17 0 0.000000 0.000000 1.625914 4 17 0 0.000000 0.000000 -1.625914 5 17 0 -1.836134 -2.633474 0.000000 6 17 0 1.836134 2.633474 0.000000 7 35 0 -1.973663 2.754908 0.000000 8 35 0 1.973663 -2.754908 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6237769 0.2260472 0.1888462 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 45 symmetry adapted cartesian basis functions of AG symmetry. There are 20 symmetry adapted cartesian basis functions of BG symmetry. There are 23 symmetry adapted cartesian basis functions of AU symmetry. There are 42 symmetry adapted cartesian basis functions of BU symmetry. There are 42 symmetry adapted basis functions of AG symmetry. There are 20 symmetry adapted basis functions of BG symmetry. There are 22 symmetry adapted basis functions of AU symmetry. There are 40 symmetry adapted basis functions of BU symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 823.5538452896 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.66D-03 NBF= 42 20 22 40 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 42 20 22 40 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000271 Ang= -0.03 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (AG) (BU) (BU) (BG) (AU) (AG) (BU) (BG) (BU) (AG) (BG) (AU) (BU) (AG) (AG) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (BG) (BU) (AG) (AU) (BU) (BG) (AG) (BU) (AU) (AG) (BU) (BG) (AU) (BG) (AG) (BU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=37730252. 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) = -2352.41628541 A.U. after 8 cycles NFock= 8 Conv=0.86D-08 -V/T= 2.0097 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000397226 0.000223573 0.000000000 2 13 0.000397226 -0.000223573 0.000000000 3 17 0.000000000 0.000000000 0.000008823 4 17 0.000000000 0.000000000 -0.000008823 5 17 0.000082015 0.000273036 0.000000000 6 17 -0.000082015 -0.000273036 0.000000000 7 35 0.000101775 -0.000105117 0.000000000 8 35 -0.000101775 0.000105117 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000397226 RMS 0.000160866 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000283820 RMS 0.000137466 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= -1.99D-05 DEPred=-1.63D-05 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 1.72D-02 DXNew= 1.0386D+00 5.1707D-02 Trust test= 1.22D+00 RLast= 1.72D-02 DXMaxT set to 6.18D-01 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.01206 0.06034 0.08973 0.10849 0.11778 Eigenvalues --- 0.13939 0.13939 0.14006 0.14006 0.14272 Eigenvalues --- 0.14367 0.16703 0.17104 0.17528 0.18159 Eigenvalues --- 0.18446 0.18814 0.19612 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-1.67968998D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.48945 -0.59047 0.10102 Iteration 1 RMS(Cart)= 0.00239236 RMS(Int)= 0.00000169 Iteration 2 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000136 ClnCor: largest displacement from symmetrization is 8.79D-11 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34471 -0.00015 -0.00031 -0.00080 -0.00111 4.34361 R2 4.34471 -0.00015 -0.00031 -0.00080 -0.00111 4.34361 R3 3.95821 -0.00028 -0.00008 -0.00156 -0.00165 3.95656 R4 4.29713 0.00015 0.00179 -0.00075 0.00104 4.29817 R5 4.34471 -0.00015 -0.00031 -0.00080 -0.00111 4.34361 R6 4.34471 -0.00015 -0.00031 -0.00080 -0.00111 4.34361 R7 3.95821 -0.00028 -0.00008 -0.00156 -0.00165 3.95656 R8 4.29713 0.00015 0.00179 -0.00075 0.00104 4.29817 A1 1.57103 0.00027 0.00203 0.00025 0.00228 1.57330 A2 1.91795 -0.00008 -0.00071 -0.00008 -0.00078 1.91717 A3 1.92959 -0.00006 -0.00050 -0.00005 -0.00056 1.92904 A4 1.91795 -0.00008 -0.00071 -0.00008 -0.00078 1.91717 A5 1.92959 -0.00006 -0.00050 -0.00005 -0.00056 1.92904 A6 2.11982 0.00006 0.00071 0.00006 0.00076 2.12058 A7 1.57103 0.00027 0.00203 0.00025 0.00228 1.57330 A8 1.91795 -0.00008 -0.00071 -0.00008 -0.00078 1.91717 A9 1.92959 -0.00006 -0.00050 -0.00005 -0.00056 1.92904 A10 1.91795 -0.00008 -0.00071 -0.00008 -0.00078 1.91717 A11 1.92959 -0.00006 -0.00050 -0.00005 -0.00056 1.92904 A12 2.11982 0.00006 0.00071 0.00006 0.00076 2.12058 A13 1.57057 -0.00027 -0.00203 -0.00025 -0.00228 1.56829 A14 1.57057 -0.00027 -0.00203 -0.00025 -0.00228 1.56829 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -1.94110 -0.00001 0.00007 0.00000 0.00007 -1.94103 D3 1.95532 0.00004 0.00020 0.00003 0.00023 1.95555 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 1.94110 0.00001 -0.00007 0.00000 -0.00007 1.94103 D6 -1.95532 -0.00004 -0.00020 -0.00003 -0.00023 -1.95555 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -1.94110 -0.00001 0.00007 0.00000 0.00007 -1.94103 D9 1.95532 0.00004 0.00020 0.00003 0.00023 1.95555 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 1.94110 0.00001 -0.00007 0.00000 -0.00007 1.94103 D12 -1.95532 -0.00004 -0.00020 -0.00003 -0.00023 -1.95555 Item Value Threshold Converged? Maximum Force 0.000284 0.000450 YES RMS Force 0.000137 0.000300 YES Maximum Displacement 0.006521 0.001800 NO RMS Displacement 0.002392 0.001200 NO Predicted change in Energy=-2.188898D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.520354 0.568805 0.000000 2 13 0 -1.520354 -0.568805 0.000000 3 17 0 0.000000 0.000000 -1.627348 4 17 0 0.000000 0.000000 1.627348 5 17 0 -1.819701 -2.641018 0.000000 6 17 0 1.819701 2.641018 0.000000 7 35 0 3.269834 -0.884691 0.000000 8 35 0 -3.269834 0.884691 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.246545 0.000000 3 Cl 2.298538 2.298538 0.000000 4 Cl 2.298538 2.298538 3.254696 0.000000 5 Cl 4.632378 2.093723 3.596463 3.596463 0.000000 6 Cl 2.093723 4.632378 3.596463 3.596463 6.414448 7 Br 2.274495 4.800591 3.758025 3.758025 5.384055 8 Br 4.800591 2.274495 3.758025 3.758025 3.812283 6 7 8 6 Cl 0.000000 7 Br 3.812283 0.000000 8 Br 5.384055 6.774803 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2H[C2(Cl.Cl),SGH(Al2Br2Cl2)] Deg. of freedom 6 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.623272 0.000000 2 13 0 0.000000 -1.623272 0.000000 3 17 0 0.000000 0.000000 1.627348 4 17 0 0.000000 0.000000 -1.627348 5 17 0 -1.835937 -2.629757 0.000000 6 17 0 1.835937 2.629757 0.000000 7 35 0 -1.974369 2.752518 0.000000 8 35 0 1.974369 -2.752518 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6237847 0.2263297 0.1890902 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 45 symmetry adapted cartesian basis functions of AG symmetry. There are 20 symmetry adapted cartesian basis functions of BG symmetry. There are 23 symmetry adapted cartesian basis functions of AU symmetry. There are 42 symmetry adapted cartesian basis functions of BU symmetry. There are 42 symmetry adapted basis functions of AG symmetry. There are 20 symmetry adapted basis functions of BG symmetry. There are 22 symmetry adapted basis functions of AU symmetry. There are 40 symmetry adapted basis functions of BU symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 823.8789179269 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.62D-03 NBF= 42 20 22 40 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 42 20 22 40 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000103 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (AG) (BU) (BU) (BG) (AU) (AG) (BU) (BG) (BU) (AG) (BG) (AU) (BU) (AG) (AG) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (BG) (BU) (AG) (AU) (BU) (BG) (AG) (BU) (AU) (AG) (BU) (BG) (AU) (BG) (AG) (BU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) Keep R1 ints in memory in symmetry-blocked form, NReq=37730252. 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) = -2352.41628803 A.U. after 7 cycles NFock= 7 Conv=0.33D-08 -V/T= 2.0097 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000116184 -0.000030132 0.000000000 2 13 0.000116184 0.000030132 0.000000000 3 17 0.000000000 0.000000000 0.000093919 4 17 0.000000000 0.000000000 -0.000093919 5 17 0.000001994 -0.000020541 0.000000000 6 17 -0.000001994 0.000020541 0.000000000 7 35 0.000018838 -0.000014768 0.000000000 8 35 -0.000018838 0.000014768 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000116184 RMS 0.000044932 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000069178 RMS 0.000025086 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= -2.63D-06 DEPred=-2.19D-06 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 6.19D-03 DXNew= 1.0386D+00 1.8570D-02 Trust test= 1.20D+00 RLast= 6.19D-03 DXMaxT set to 6.18D-01 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.01206 0.05797 0.08973 0.10091 0.10871 Eigenvalues --- 0.13966 0.13966 0.14034 0.14034 0.14272 Eigenvalues --- 0.14461 0.15729 0.16695 0.17086 0.18159 Eigenvalues --- 0.18811 0.19612 0.19825 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-5.91221834D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.04787 -0.01663 -0.05094 0.01970 Iteration 1 RMS(Cart)= 0.00020856 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000017 ClnCor: largest displacement from symmetrization is 1.10D-08 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34361 -0.00007 -0.00020 -0.00034 -0.00054 4.34306 R2 4.34361 -0.00007 -0.00020 -0.00034 -0.00054 4.34306 R3 3.95656 0.00002 -0.00011 0.00021 0.00010 3.95667 R4 4.29817 0.00003 0.00032 -0.00006 0.00026 4.29843 R5 4.34361 -0.00007 -0.00020 -0.00034 -0.00054 4.34306 R6 4.34361 -0.00007 -0.00020 -0.00034 -0.00054 4.34306 R7 3.95656 0.00002 -0.00011 0.00021 0.00010 3.95667 R8 4.29817 0.00003 0.00032 -0.00006 0.00026 4.29843 A1 1.57330 0.00001 0.00018 0.00001 0.00019 1.57350 A2 1.91717 0.00000 0.00005 -0.00002 0.00003 1.91720 A3 1.92904 0.00000 0.00004 -0.00005 -0.00002 1.92902 A4 1.91717 0.00000 0.00005 -0.00002 0.00003 1.91720 A5 1.92904 0.00000 0.00004 -0.00005 -0.00002 1.92902 A6 2.12058 0.00000 -0.00024 0.00011 -0.00013 2.12045 A7 1.57330 0.00001 0.00018 0.00001 0.00019 1.57350 A8 1.91717 0.00000 0.00005 -0.00002 0.00003 1.91720 A9 1.92904 0.00000 0.00004 -0.00005 -0.00002 1.92902 A10 1.91717 0.00000 0.00005 -0.00002 0.00003 1.91720 A11 1.92904 0.00000 0.00004 -0.00005 -0.00002 1.92902 A12 2.12058 0.00000 -0.00024 0.00011 -0.00013 2.12045 A13 1.56829 -0.00001 -0.00018 -0.00001 -0.00019 1.56809 A14 1.56829 -0.00001 -0.00018 -0.00001 -0.00019 1.56809 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -1.94103 0.00000 -0.00014 0.00002 -0.00012 -1.94114 D3 1.95555 0.00000 0.00012 -0.00006 0.00006 1.95561 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 1.94103 0.00000 0.00014 -0.00002 0.00012 1.94114 D6 -1.95555 0.00000 -0.00012 0.00006 -0.00006 -1.95561 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -1.94103 0.00000 -0.00014 0.00002 -0.00012 -1.94114 D9 1.95555 0.00000 0.00012 -0.00006 0.00006 1.95561 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 1.94103 0.00000 0.00014 -0.00002 0.00012 1.94114 D12 -1.95555 0.00000 -0.00012 0.00006 -0.00006 -1.95561 Item Value Threshold Converged? Maximum Force 0.000069 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.000666 0.001800 YES RMS Displacement 0.000209 0.001200 YES Predicted change in Energy=-8.510078D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.2985 -DE/DX = -0.0001 ! ! R2 R(1,4) 2.2985 -DE/DX = -0.0001 ! ! R3 R(1,6) 2.0937 -DE/DX = 0.0 ! ! R4 R(1,7) 2.2745 -DE/DX = 0.0 ! ! R5 R(2,3) 2.2985 -DE/DX = -0.0001 ! ! R6 R(2,4) 2.2985 -DE/DX = -0.0001 ! ! R7 R(2,5) 2.0937 -DE/DX = 0.0 ! ! R8 R(2,8) 2.2745 -DE/DX = 0.0 ! ! A1 A(3,1,4) 90.1437 -DE/DX = 0.0 ! ! A2 A(3,1,6) 109.8458 -DE/DX = 0.0 ! ! A3 A(3,1,7) 110.5256 -DE/DX = 0.0 ! ! A4 A(4,1,6) 109.8458 -DE/DX = 0.0 ! ! A5 A(4,1,7) 110.5256 -DE/DX = 0.0 ! ! A6 A(6,1,7) 121.5004 -DE/DX = 0.0 ! ! A7 A(3,2,4) 90.1437 -DE/DX = 0.0 ! ! A8 A(3,2,5) 109.8458 -DE/DX = 0.0 ! ! A9 A(3,2,8) 110.5256 -DE/DX = 0.0 ! ! A10 A(4,2,5) 109.8458 -DE/DX = 0.0 ! ! A11 A(4,2,8) 110.5256 -DE/DX = 0.0 ! ! A12 A(5,2,8) 121.5004 -DE/DX = 0.0 ! ! A13 A(1,3,2) 89.8563 -DE/DX = 0.0 ! ! A14 A(1,4,2) 89.8563 -DE/DX = 0.0 ! ! D1 D(4,1,3,2) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,3,2) -111.2128 -DE/DX = 0.0 ! ! D3 D(7,1,3,2) 112.0449 -DE/DX = 0.0 ! ! D4 D(3,1,4,2) 0.0 -DE/DX = 0.0 ! ! D5 D(6,1,4,2) 111.2128 -DE/DX = 0.0 ! ! D6 D(7,1,4,2) -112.0449 -DE/DX = 0.0 ! ! D7 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! ! D8 D(5,2,3,1) -111.2128 -DE/DX = 0.0 ! ! D9 D(8,2,3,1) 112.0449 -DE/DX = 0.0 ! ! D10 D(3,2,4,1) 0.0 -DE/DX = 0.0 ! ! D11 D(5,2,4,1) 111.2128 -DE/DX = 0.0 ! ! D12 D(8,2,4,1) -112.0449 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.520354 0.568805 0.000000 2 13 0 -1.520354 -0.568805 0.000000 3 17 0 0.000000 0.000000 -1.627348 4 17 0 0.000000 0.000000 1.627348 5 17 0 -1.819701 -2.641018 0.000000 6 17 0 1.819701 2.641018 0.000000 7 35 0 3.269834 -0.884691 0.000000 8 35 0 -3.269834 0.884691 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.246545 0.000000 3 Cl 2.298538 2.298538 0.000000 4 Cl 2.298538 2.298538 3.254696 0.000000 5 Cl 4.632378 2.093723 3.596463 3.596463 0.000000 6 Cl 2.093723 4.632378 3.596463 3.596463 6.414448 7 Br 2.274495 4.800591 3.758025 3.758025 5.384055 8 Br 4.800591 2.274495 3.758025 3.758025 3.812283 6 7 8 6 Cl 0.000000 7 Br 3.812283 0.000000 8 Br 5.384055 6.774803 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2H[C2(Cl.Cl),SGH(Al2Br2Cl2)] Deg. of freedom 6 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.623272 0.000000 2 13 0 0.000000 -1.623272 0.000000 3 17 0 0.000000 0.000000 1.627348 4 17 0 0.000000 0.000000 -1.627348 5 17 0 -1.835937 -2.629757 0.000000 6 17 0 1.835937 2.629757 0.000000 7 35 0 -1.974369 2.752518 0.000000 8 35 0 1.974369 -2.752518 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6237847 0.2263297 0.1890902 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (AG) (BU) (BU) (BG) (AU) (AG) (BU) (BG) (BU) (AG) (BG) (AU) (BU) (AG) (AG) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (BG) (BU) (AG) (AU) (BU) (BG) (AG) (BU) (AU) (AG) (BU) (BG) (AU) (BG) (AG) (BU) Virtual (AG) (BU) (AU) (BU) (AG) (BG) (BU) (AG) (AG) (BG) (BU) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (BG) (AG) (AU) (AG) (BU) (BG) (AU) (AG) (BU) (BG) (AU) (BU) (AG) (AG) (AU) (BG) (BU) (BU) (AU) (BG) (BG) (AG) (AU) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (AU) (BG) (AU) (AG) (AG) (BU) (AU) (BG) (BU) (AG) (BG) (AU) (AG) (BU) (BU) (AG) (AU) (BG) (AG) (BU) (BU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -101.59177-101.59175-101.53723-101.53723 -56.16348 Alpha occ. eigenvalues -- -56.16346 -9.52749 -9.52743 -9.47100 -9.47098 Alpha occ. eigenvalues -- -7.28546 -7.28545 -7.28458 -7.28457 -7.28115 Alpha occ. eigenvalues -- -7.28112 -7.23062 -7.23062 -7.22595 -7.22595 Alpha occ. eigenvalues -- -7.22574 -7.22573 -4.25131 -4.25130 -2.80530 Alpha occ. eigenvalues -- -2.80530 -2.80451 -2.80448 -2.80280 -2.80279 Alpha occ. eigenvalues -- -0.91055 -0.88766 -0.83730 -0.83556 -0.78034 Alpha occ. eigenvalues -- -0.77933 -0.51117 -0.50836 -0.46384 -0.43344 Alpha occ. eigenvalues -- -0.42998 -0.41225 -0.40893 -0.40133 -0.38862 Alpha occ. eigenvalues -- -0.37180 -0.35665 -0.35273 -0.34933 -0.34825 Alpha occ. eigenvalues -- -0.32586 -0.32055 -0.32039 -0.31847 Alpha virt. eigenvalues -- -0.06389 -0.04772 -0.03211 0.01406 0.01979 Alpha virt. eigenvalues -- 0.02799 0.03043 0.05053 0.08433 0.11548 Alpha virt. eigenvalues -- 0.13243 0.14618 0.15189 0.16966 0.18326 Alpha virt. eigenvalues -- 0.19613 0.27911 0.32943 0.33019 0.33247 Alpha virt. eigenvalues -- 0.33681 0.35200 0.37255 0.37431 0.37836 Alpha virt. eigenvalues -- 0.41237 0.43367 0.44141 0.47421 0.47876 Alpha virt. eigenvalues -- 0.49370 0.52520 0.53255 0.53314 0.53589 Alpha virt. eigenvalues -- 0.54348 0.55217 0.55372 0.58850 0.61792 Alpha virt. eigenvalues -- 0.61935 0.63473 0.63952 0.64567 0.64676 Alpha virt. eigenvalues -- 0.67043 0.68876 0.74329 0.79841 0.80545 Alpha virt. eigenvalues -- 0.81857 0.84460 0.84682 0.84805 0.85497 Alpha virt. eigenvalues -- 0.85651 0.86734 0.89808 0.95093 0.95465 Alpha virt. eigenvalues -- 0.96894 0.97992 1.05152 1.06549 1.09188 Alpha virt. eigenvalues -- 1.14446 1.25526 1.25845 19.29769 19.40983 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.290848 -0.044059 0.199084 0.199084 -0.004635 0.419891 2 Al -0.044059 11.290848 0.199084 0.199084 0.419891 -0.004635 3 Cl 0.199084 0.199084 16.884364 -0.050032 -0.018505 -0.018505 4 Cl 0.199084 0.199084 -0.050032 16.884364 -0.018505 -0.018505 5 Cl -0.004635 0.419891 -0.018505 -0.018505 16.822970 -0.000003 6 Cl 0.419891 -0.004635 -0.018505 -0.018505 -0.000003 16.822970 7 Br 0.448376 -0.001689 -0.017987 -0.017987 0.000002 -0.017326 8 Br -0.001689 0.448376 -0.017987 -0.017987 -0.017326 0.000002 7 8 1 Al 0.448376 -0.001689 2 Al -0.001689 0.448376 3 Cl -0.017987 -0.017987 4 Cl -0.017987 -0.017987 5 Cl 0.000002 -0.017326 6 Cl -0.017326 0.000002 7 Br 6.756308 -0.000003 8 Br -0.000003 6.756308 Mulliken charges: 1 1 Al 0.493099 2 Al 0.493099 3 Cl -0.159516 4 Cl -0.159516 5 Cl -0.183890 6 Cl -0.183890 7 Br -0.149694 8 Br -0.149694 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.493099 2 Al 0.493099 3 Cl -0.159516 4 Cl -0.159516 5 Cl -0.183890 6 Cl -0.183890 7 Br -0.149694 8 Br -0.149694 Electronic spatial extent (au): = 2637.4288 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -114.6660 YY= -116.8546 ZZ= -102.9142 XY= 0.5823 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1877 YY= -5.3763 ZZ= 8.5641 XY= 0.5823 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1362.4425 YYYY= -3096.4157 ZZZZ= -521.4756 XXXY= 130.7221 XXXZ= 0.0000 YYYX= 137.5995 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -757.6833 XXZZ= -322.3129 YYZZ= -572.5791 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 45.7106 N-N= 8.238789179269D+02 E-N=-7.231187041920D+03 KE= 2.329923547530D+03 Symmetry AG KE= 1.006872187206D+03 Symmetry BG KE= 1.577369512178D+02 Symmetry AU KE= 4.362804069125D+02 Symmetry BU KE= 7.290340021941D+02 1\1\GINC-CX1-29-15-4\FOpt\RB3LYP\Gen\Al2Br2Cl4\SCAN-USER-1\09-Feb-2015 \0\\# opt b3lyp/gen geom=connectivity pseudo=read gfinput\\JNNAlCl2Bri somer2_1_opt_631Gpp_1_correct\\0,1\Al,1.5203535531,0.5688045066,0.\Al, -1.5203535531,-0.5688045066,0.\Cl,0.,0.,-1.6273479826\Cl,0.,0.,1.62734 79826\Cl,-1.8197011477,-2.6410177764,0.\Cl,1.8197011477,2.6410177764,0 .\Br,3.2698336337,-0.8846908135,0.\Br,-3.2698336337,0.8846908135,0.\\V ersion=ES64L-G09RevD.01\State=1-AG\HF=-2352.416288\RMSD=3.294e-09\RMSF =4.493e-05\Dipole=0.,0.,0.\Quadrupole=-4.0815389,-2.2856298,6.3671686, -0.2073972,0.,0.\PG=C02H [C2(Cl1.Cl1),SGH(Al2Br2Cl2)]\\@ WE SHOULD BE CAREFUL TO GET OUT OF AN EXPERIENCE ONLY THE WISDOM THAT IS IN IT -- AND STOP THERE; LEST WE BE LIKE THE CAT THAT SITS DOWN ON A HOT STOVE-LID. SHE WILL NEVER SIT DOWN ON A HOT STOVE LID AGAIN; BUT ALSO SHE WILL NEVER SIT DOWN ON A COLD ONE ANY MORE. -- MARK TWAIN Job cpu time: 0 days 0 hours 2 minutes 7.3 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Mon Feb 9 13:29:40 2015.