Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/105496/Gau-1944.inp" -scrdir="/home/scan-user-1/run/105496/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 1945. 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 7-Feb-2015 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.8774246.cx1b/rwf ---------------------------------------------------------------------- # opt=tight b3lyp/gen geom=connectivity pseudo=read gfinput integral=g rid=ultrafine ---------------------------------------------------------------------- 1/7=10,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,71=1,74=-5,75=-5,82=7/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------- Al2Cl4Br2 optimisation ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 1.504 -0.60939 0. Al -1.504 0.60939 0. Cl 0. 0. -1.62747 Cl 0. 0. 1.62747 Cl 1.74749 -2.68901 0. Br 3.292 0.79672 0. Cl -1.74749 2.68901 0. Br -3.292 -0.79672 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.2983 estimate D2E/DX2 ! ! R2 R(1,4) 2.2983 estimate D2E/DX2 ! ! R3 R(1,5) 2.0938 estimate D2E/DX2 ! ! R4 R(1,6) 2.2747 estimate D2E/DX2 ! ! R5 R(2,3) 2.2983 estimate D2E/DX2 ! ! R6 R(2,4) 2.2983 estimate D2E/DX2 ! ! R7 R(2,7) 2.0938 estimate D2E/DX2 ! ! R8 R(2,8) 2.2747 estimate D2E/DX2 ! ! A1 A(3,1,4) 90.166 estimate D2E/DX2 ! ! A2 A(3,1,5) 109.8437 estimate D2E/DX2 ! ! A3 A(3,1,6) 110.5172 estimate D2E/DX2 ! ! A4 A(4,1,5) 109.8437 estimate D2E/DX2 ! ! A5 A(4,1,6) 110.5172 estimate D2E/DX2 ! ! A6 A(5,1,6) 121.5039 estimate D2E/DX2 ! ! A7 A(3,2,4) 90.166 estimate D2E/DX2 ! ! A8 A(3,2,7) 109.8437 estimate D2E/DX2 ! ! A9 A(3,2,8) 110.5172 estimate D2E/DX2 ! ! A10 A(4,2,7) 109.8437 estimate D2E/DX2 ! ! A11 A(4,2,8) 110.5172 estimate D2E/DX2 ! ! A12 A(7,2,8) 121.5039 estimate D2E/DX2 ! ! A13 A(1,3,2) 89.834 estimate D2E/DX2 ! ! A14 A(1,4,2) 89.834 estimate D2E/DX2 ! ! D1 D(4,1,3,2) 0.0 estimate D2E/DX2 ! ! D2 D(5,1,3,2) 111.2188 estimate D2E/DX2 ! ! D3 D(6,1,3,2) -112.0437 estimate D2E/DX2 ! ! D4 D(3,1,4,2) 0.0 estimate D2E/DX2 ! ! D5 D(5,1,4,2) -111.2188 estimate D2E/DX2 ! ! D6 D(6,1,4,2) 112.0437 estimate D2E/DX2 ! ! D7 D(4,2,3,1) 0.0 estimate D2E/DX2 ! ! D8 D(7,2,3,1) 111.2188 estimate D2E/DX2 ! ! D9 D(8,2,3,1) -112.0437 estimate D2E/DX2 ! ! D10 D(3,2,4,1) 0.0 estimate D2E/DX2 ! ! D11 D(7,2,4,1) -111.2188 estimate D2E/DX2 ! ! D12 D(8,2,4,1) 112.0437 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 1.504000 -0.609390 0.000000 2 13 0 -1.504000 0.609390 0.000000 3 17 0 0.000000 0.000000 -1.627474 4 17 0 0.000000 0.000000 1.627474 5 17 0 1.747495 -2.689009 0.000000 6 35 0 3.292002 0.796721 0.000000 7 17 0 -1.747495 2.689009 0.000000 8 35 0 -3.292002 -0.796721 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245533 0.000000 3 Cl 2.298270 2.298270 0.000000 4 Cl 2.298270 2.298270 3.254948 0.000000 5 Cl 2.093825 4.631593 3.596273 3.596273 0.000000 6 Br 2.274665 4.799659 3.757753 3.757753 3.812586 7 Cl 4.631593 2.093825 3.596273 3.596273 6.413893 8 Br 4.799659 2.274665 3.757753 3.757753 5.383054 6 7 8 6 Br 0.000000 7 Cl 5.383054 0.000000 8 Br 6.774080 3.812586 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 1.622767 0.000000 2 13 0 0.000000 -1.622767 0.000000 3 17 0 0.000000 0.000000 1.627474 4 17 0 0.000000 0.000000 -1.627474 5 17 0 -1.835977 2.629390 0.000000 6 35 0 1.974641 2.751878 0.000000 7 17 0 1.835977 -2.629390 0.000000 8 35 0 -1.974641 -2.751878 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6237181 0.2263935 0.1891326 General basis read from cards: (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 13 No pseudopotential on this center. 2 13 No pseudopotential on this center. 3 17 No pseudopotential on this center. 4 17 No pseudopotential on this center. 5 17 No pseudopotential on this center. 6 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 7 17 No pseudopotential on this center. 8 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 6 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 8 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** There are 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 823.9295229488 Hartrees. Warning! Br atom 6 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 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 ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (AG) (BU) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (BG) (BU) (AG) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (BU) (BG) (AU) (AG) (BU) (AU) (AG) (BU) (AG) (BU) (AG) (AG) (BG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (AU) (BU) (AU) (BG) (AG) (BG) (BU) Virtual (AG) (BU) (AU) (BU) (AG) (BU) (BG) (AG) (AG) (BU) (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BG) (AG) (BU) (AU) (AU) (BG) (AG) (BU) (BG) (AU) (BU) (AG) (AG) (BG) (AU) (BU) (BG) (BU) (AU) (BG) (AG) (BU) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (AU) (BG) (AG) (BU) (AU) (BG) (AU) (AG) (BU) (AG) (BG) (AU) (AG) (BU) (BU) (AG) (AU) (BG) (AG) (BU) (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) = -2352.41630098 A.U. after 11 cycles NFock= 11 Conv=0.79D-08 -V/T= 2.0097 ********************************************************************** 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 -- -101.59183-101.59181-101.53722-101.53721 -56.16349 Alpha occ. eigenvalues -- -56.16347 -9.52755 -9.52750 -9.47099 -9.47097 Alpha occ. eigenvalues -- -7.28553 -7.28551 -7.28465 -7.28464 -7.28122 Alpha occ. eigenvalues -- -7.28119 -7.23061 -7.23060 -7.22594 -7.22594 Alpha occ. eigenvalues -- -7.22573 -7.22572 -4.25133 -4.25131 -2.80532 Alpha occ. eigenvalues -- -2.80531 -2.80453 -2.80449 -2.80281 -2.80280 Alpha occ. eigenvalues -- -0.91064 -0.88775 -0.83728 -0.83554 -0.78031 Alpha occ. eigenvalues -- -0.77931 -0.51121 -0.50845 -0.46391 -0.43349 Alpha occ. eigenvalues -- -0.42997 -0.41236 -0.40892 -0.40140 -0.38860 Alpha occ. eigenvalues -- -0.37179 -0.35664 -0.35272 -0.34932 -0.34824 Alpha occ. eigenvalues -- -0.32584 -0.32053 -0.32037 -0.31846 Alpha virt. eigenvalues -- -0.06388 -0.04773 -0.03207 0.01406 0.01970 Alpha virt. eigenvalues -- 0.02804 0.03034 0.05055 0.08430 0.11545 Alpha virt. eigenvalues -- 0.13242 0.14620 0.15181 0.16955 0.18327 Alpha virt. eigenvalues -- 0.19619 0.27904 0.32943 0.33017 0.33247 Alpha virt. eigenvalues -- 0.33677 0.35196 0.37258 0.37427 0.37832 Alpha virt. eigenvalues -- 0.41235 0.43378 0.44138 0.47424 0.47873 Alpha virt. eigenvalues -- 0.49370 0.52523 0.53265 0.53314 0.53583 Alpha virt. eigenvalues -- 0.54344 0.55206 0.55375 0.58851 0.61790 Alpha virt. eigenvalues -- 0.61940 0.63474 0.63952 0.64567 0.64674 Alpha virt. eigenvalues -- 0.67045 0.68875 0.74314 0.79833 0.80542 Alpha virt. eigenvalues -- 0.81850 0.84457 0.84682 0.84804 0.85499 Alpha virt. eigenvalues -- 0.85653 0.86734 0.89810 0.95093 0.95465 Alpha virt. eigenvalues -- 0.96892 0.97989 1.05152 1.06556 1.09194 Alpha virt. eigenvalues -- 1.14456 1.25522 1.25843 19.29782 19.40995 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.291024 -0.044072 0.199124 0.199124 0.419846 0.448326 2 Al -0.044072 11.291024 0.199124 0.199124 -0.004634 -0.001678 3 Cl 0.199124 0.199124 16.883955 -0.050003 -0.018514 -0.018001 4 Cl 0.199124 0.199124 -0.050003 16.883955 -0.018514 -0.018001 5 Cl 0.419846 -0.004634 -0.018514 -0.018514 16.823102 -0.017316 6 Br 0.448326 -0.001678 -0.018001 -0.018001 -0.017316 6.756472 7 Cl -0.004634 0.419846 -0.018514 -0.018514 -0.000003 0.000001 8 Br -0.001678 0.448326 -0.018001 -0.018001 0.000001 -0.000003 7 8 1 Al -0.004634 -0.001678 2 Al 0.419846 0.448326 3 Cl -0.018514 -0.018001 4 Cl -0.018514 -0.018001 5 Cl -0.000003 0.000001 6 Br 0.000001 -0.000003 7 Cl 16.823102 -0.017316 8 Br -0.017316 6.756472 Mulliken charges: 1 1 Al 0.492939 2 Al 0.492939 3 Cl -0.159170 4 Cl -0.159170 5 Cl -0.183969 6 Br -0.149800 7 Cl -0.183969 8 Br -0.149800 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.492939 2 Al 0.492939 3 Cl -0.159170 4 Cl -0.159170 5 Cl -0.183969 6 Br -0.149800 7 Cl -0.183969 8 Br -0.149800 Electronic spatial extent (au): = 2636.9935 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= -114.6722 YY= -116.8630 ZZ= -102.9079 XY= -0.5846 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1912 YY= -5.3820 ZZ= 8.5731 XY= -0.5846 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= -1362.6951 YYYY= -3095.2992 ZZZZ= -521.4780 XXXY= -130.7335 XXXZ= 0.0000 YYYX= -137.6193 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -757.5638 XXZZ= -322.3620 YYZZ= -572.4092 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -45.7117 N-N= 8.239295229488D+02 E-N=-7.231286517876D+03 KE= 2.329923799749D+03 Symmetry AG KE= 1.006872223634D+03 Symmetry BG KE= 1.577370718630D+02 Symmetry AU KE= 4.362802748305D+02 Symmetry BU KE= 7.290342294206D+02 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 0.000002630 -0.000010392 0.000000000 2 13 -0.000002630 0.000010392 0.000000000 3 17 0.000000000 0.000000000 -0.000006916 4 17 0.000000000 0.000000000 0.000006916 5 17 0.000005783 -0.000002206 0.000000000 6 35 -0.000003594 0.000001767 0.000000000 7 17 -0.000005783 0.000002206 0.000000000 8 35 0.000003594 -0.000001767 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010392 RMS 0.000004253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006193 RMS 0.000004228 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.10137 0.11442 0.11442 0.13519 Eigenvalues --- 0.13519 0.13589 0.13589 0.14725 0.14725 Eigenvalues --- 0.14876 0.15705 0.16105 0.16744 0.18100 Eigenvalues --- 0.25000 0.25735 0.25735 RFO step: Lambda= 0.00000000D+00 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00005828 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.24D-09 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34310 0.00001 0.00000 0.00004 0.00004 4.34314 R2 4.34310 0.00001 0.00000 0.00004 0.00004 4.34314 R3 3.95676 0.00000 0.00000 0.00001 0.00001 3.95677 R4 4.29849 0.00000 0.00000 -0.00002 -0.00002 4.29848 R5 4.34310 0.00001 0.00000 0.00004 0.00004 4.34314 R6 4.34310 0.00001 0.00000 0.00004 0.00004 4.34314 R7 3.95676 0.00000 0.00000 0.00001 0.00001 3.95677 R8 4.29849 0.00000 0.00000 -0.00002 -0.00002 4.29848 A1 1.57369 0.00000 0.00000 0.00000 0.00000 1.57369 A2 1.91713 0.00001 0.00000 0.00005 0.00005 1.91718 A3 1.92889 0.00000 0.00000 -0.00004 -0.00004 1.92885 A4 1.91713 0.00001 0.00000 0.00005 0.00005 1.91718 A5 1.92889 0.00000 0.00000 -0.00004 -0.00004 1.92885 A6 2.12064 0.00000 0.00000 -0.00001 -0.00001 2.12063 A7 1.57369 0.00000 0.00000 0.00000 0.00000 1.57369 A8 1.91713 0.00001 0.00000 0.00005 0.00005 1.91718 A9 1.92889 0.00000 0.00000 -0.00004 -0.00004 1.92885 A10 1.91713 0.00001 0.00000 0.00005 0.00005 1.91718 A11 1.92889 0.00000 0.00000 -0.00004 -0.00004 1.92885 A12 2.12064 0.00000 0.00000 -0.00001 -0.00001 2.12063 A13 1.56790 0.00000 0.00000 0.00000 0.00000 1.56790 A14 1.56790 0.00000 0.00000 0.00000 0.00000 1.56790 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 1.94113 0.00001 0.00000 0.00006 0.00006 1.94119 D3 -1.95553 0.00001 0.00000 0.00005 0.00005 -1.95548 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.94113 -0.00001 0.00000 -0.00006 -0.00006 -1.94119 D6 1.95553 -0.00001 0.00000 -0.00005 -0.00005 1.95548 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 1.94113 0.00001 0.00000 0.00006 0.00006 1.94119 D9 -1.95553 0.00001 0.00000 0.00005 0.00005 -1.95548 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.94113 -0.00001 0.00000 -0.00006 -0.00006 -1.94119 D12 1.95553 -0.00001 0.00000 -0.00005 -0.00005 1.95548 Item Value Threshold Converged? Maximum Force 0.000006 0.000015 YES RMS Force 0.000004 0.000010 YES Maximum Displacement 0.000140 0.000060 NO RMS Displacement 0.000058 0.000040 NO Predicted change in Energy=-2.700152D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.503994 -0.609451 0.000000 2 13 0 -1.503994 0.609451 0.000000 3 17 0 0.000000 0.000000 -1.627485 4 17 0 0.000000 0.000000 1.627485 5 17 0 1.747569 -2.689067 0.000000 6 35 0 3.291946 0.796707 0.000000 7 17 0 -1.747569 2.689067 0.000000 8 35 0 -3.291946 -0.796707 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245568 0.000000 3 Cl 2.298289 2.298289 0.000000 4 Cl 2.298289 2.298289 3.254969 0.000000 5 Cl 2.093832 4.631726 3.596357 3.596357 0.000000 6 Br 2.274655 4.799593 3.757706 3.757706 3.812575 7 Cl 4.631726 2.093832 3.596357 3.596357 6.414072 8 Br 4.799593 2.274655 3.757706 3.757706 5.383097 6 7 8 6 Br 0.000000 7 Cl 5.383097 0.000000 8 Br 6.773965 3.812575 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 1.622784 0.000000 2 13 0 0.000000 -1.622784 0.000000 3 17 0 0.000000 0.000000 1.627485 4 17 0 0.000000 0.000000 -1.627485 5 17 0 -1.835908 2.629548 0.000000 6 35 0 1.974708 2.751759 0.000000 7 17 0 1.835908 -2.629548 0.000000 8 35 0 -1.974708 -2.751759 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6236974 0.2263976 0.1891339 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 823.9219871992 Hartrees. Warning! Br atom 6 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 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 0.000019 Ang= 0.00 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) = -2352.41630098 A.U. after 5 cycles NFock= 5 Conv=0.30D-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 -0.000001090 -0.000009887 0.000000000 2 13 0.000001090 0.000009887 0.000000000 3 17 0.000000000 0.000000000 -0.000002310 4 17 0.000000000 0.000000000 0.000002310 5 17 0.000003393 0.000001261 0.000000000 6 35 -0.000000330 0.000003124 0.000000000 7 17 -0.000003393 -0.000001261 0.000000000 8 35 0.000000330 -0.000003124 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009887 RMS 0.000003256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003631 RMS 0.000002412 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -5.12D-09 DEPred=-2.70D-09 R= 1.90D+00 Trust test= 1.90D+00 RLast= 2.23D-04 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00230 0.04138 0.11442 0.12106 0.13519 Eigenvalues --- 0.13519 0.13589 0.13589 0.14725 0.14791 Eigenvalues --- 0.14876 0.15705 0.16144 0.16744 0.18100 Eigenvalues --- 0.24864 0.25735 0.26582 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-9.43321147D-10. DidBck=F Rises=F RFO-DIIS coefs: 2.23835 -1.23835 Iteration 1 RMS(Cart)= 0.00008137 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 2.64D-10 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34314 0.00000 0.00005 -0.00001 0.00004 4.34318 R2 4.34314 0.00000 0.00005 -0.00001 0.00004 4.34318 R3 3.95677 0.00000 0.00002 -0.00002 0.00000 3.95677 R4 4.29848 0.00000 -0.00002 0.00005 0.00002 4.29850 R5 4.34314 0.00000 0.00005 -0.00001 0.00004 4.34318 R6 4.34314 0.00000 0.00005 -0.00001 0.00004 4.34318 R7 3.95677 0.00000 0.00002 -0.00002 0.00000 3.95677 R8 4.29848 0.00000 -0.00002 0.00005 0.00002 4.29850 A1 1.57369 0.00000 -0.00001 -0.00001 -0.00001 1.57368 A2 1.91718 0.00000 0.00006 0.00001 0.00008 1.91726 A3 1.92885 0.00000 -0.00005 -0.00001 -0.00007 1.92878 A4 1.91718 0.00000 0.00006 0.00001 0.00008 1.91726 A5 1.92885 0.00000 -0.00005 -0.00001 -0.00007 1.92878 A6 2.12063 0.00000 -0.00001 0.00000 -0.00001 2.12063 A7 1.57369 0.00000 -0.00001 -0.00001 -0.00001 1.57368 A8 1.91718 0.00000 0.00006 0.00001 0.00008 1.91726 A9 1.92885 0.00000 -0.00005 -0.00001 -0.00007 1.92878 A10 1.91718 0.00000 0.00006 0.00001 0.00008 1.91726 A11 1.92885 0.00000 -0.00005 -0.00001 -0.00007 1.92878 A12 2.12063 0.00000 -0.00001 0.00000 -0.00001 2.12063 A13 1.56790 0.00000 0.00001 0.00001 0.00001 1.56791 A14 1.56790 0.00000 0.00001 0.00001 0.00001 1.56791 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 1.94119 0.00000 0.00007 0.00002 0.00009 1.94128 D3 -1.95548 0.00000 0.00007 0.00002 0.00009 -1.95539 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.94119 0.00000 -0.00007 -0.00002 -0.00009 -1.94128 D6 1.95548 0.00000 -0.00007 -0.00002 -0.00009 1.95539 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 1.94119 0.00000 0.00007 0.00002 0.00009 1.94128 D9 -1.95548 0.00000 0.00007 0.00002 0.00009 -1.95539 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.94119 0.00000 -0.00007 -0.00002 -0.00009 -1.94128 D12 1.95548 0.00000 -0.00007 -0.00002 -0.00009 1.95539 Item Value Threshold Converged? Maximum Force 0.000004 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000189 0.000060 NO RMS Displacement 0.000081 0.000040 NO Predicted change in Energy=-2.319130D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.503980 -0.609549 0.000000 2 13 0 -1.503980 0.609549 0.000000 3 17 0 0.000000 0.000000 -1.627491 4 17 0 0.000000 0.000000 1.627491 5 17 0 1.747669 -2.689150 0.000000 6 35 0 3.291876 0.796700 0.000000 7 17 0 -1.747669 2.689150 0.000000 8 35 0 -3.291876 -0.796700 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245615 0.000000 3 Cl 2.298311 2.298311 0.000000 4 Cl 2.298311 2.298311 3.254982 0.000000 5 Cl 2.093830 4.631915 3.596471 3.596471 0.000000 6 Br 2.274667 4.799506 3.757646 3.757646 3.812575 7 Cl 4.631915 2.093830 3.596471 3.596471 6.414320 8 Br 4.799506 2.274667 3.757646 3.757646 5.383157 6 7 8 6 Br 0.000000 7 Cl 5.383157 0.000000 8 Br 6.773826 3.812575 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 1.622808 0.000000 2 13 0 0.000000 -1.622808 0.000000 3 17 0 0.000000 0.000000 1.627491 4 17 0 0.000000 0.000000 -1.627491 5 17 0 -1.835792 2.629780 0.000000 6 35 0 1.974837 2.751581 0.000000 7 17 0 1.835792 -2.629780 0.000000 8 35 0 -1.974837 -2.751581 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6236669 0.2264028 0.1891349 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 823.9122643793 Hartrees. Warning! Br atom 6 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 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 0.000030 Ang= 0.00 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) = -2352.41630099 A.U. after 5 cycles NFock= 5 Conv=0.42D-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 -0.000001047 -0.000002343 0.000000000 2 13 0.000001047 0.000002343 0.000000000 3 17 0.000000000 0.000000000 0.000002074 4 17 0.000000000 0.000000000 -0.000002074 5 17 0.000000511 0.000003148 0.000000000 6 35 -0.000000578 0.000000960 0.000000000 7 17 -0.000000511 -0.000003148 0.000000000 8 35 0.000000578 -0.000000960 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003148 RMS 0.000001364 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002697 RMS 0.000000835 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.83D-09 DEPred=-2.32D-09 R= 1.65D+00 Trust test= 1.65D+00 RLast= 3.34D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 Eigenvalues --- 0.00230 0.03799 0.11442 0.12117 0.13519 Eigenvalues --- 0.13519 0.13588 0.13588 0.14725 0.14876 Eigenvalues --- 0.15265 0.15705 0.16200 0.16744 0.18100 Eigenvalues --- 0.24854 0.25735 0.27286 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-5.30666427D-11. DidBck=F Rises=F RFO-DIIS coefs: 1.12983 -0.25580 0.12596 Iteration 1 RMS(Cart)= 0.00000784 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 5.20D-09 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34318 0.00000 0.00000 -0.00001 -0.00001 4.34317 R2 4.34318 0.00000 0.00000 -0.00001 -0.00001 4.34317 R3 3.95677 0.00000 0.00000 -0.00001 -0.00001 3.95675 R4 4.29850 0.00000 0.00001 -0.00001 0.00000 4.29849 R5 4.34318 0.00000 0.00000 -0.00001 -0.00001 4.34317 R6 4.34318 0.00000 0.00000 -0.00001 -0.00001 4.34317 R7 3.95677 0.00000 0.00000 -0.00001 -0.00001 3.95675 R8 4.29850 0.00000 0.00001 -0.00001 0.00000 4.29849 A1 1.57368 0.00000 0.00000 0.00000 0.00000 1.57368 A2 1.91726 0.00000 0.00000 0.00000 0.00001 1.91727 A3 1.92878 0.00000 0.00000 0.00000 -0.00001 1.92877 A4 1.91726 0.00000 0.00000 0.00000 0.00001 1.91727 A5 1.92878 0.00000 0.00000 0.00000 -0.00001 1.92877 A6 2.12063 0.00000 0.00000 0.00000 0.00000 2.12063 A7 1.57368 0.00000 0.00000 0.00000 0.00000 1.57368 A8 1.91726 0.00000 0.00000 0.00000 0.00001 1.91727 A9 1.92878 0.00000 0.00000 0.00000 -0.00001 1.92877 A10 1.91726 0.00000 0.00000 0.00000 0.00001 1.91727 A11 1.92878 0.00000 0.00000 0.00000 -0.00001 1.92877 A12 2.12063 0.00000 0.00000 0.00000 0.00000 2.12063 A13 1.56791 0.00000 0.00000 0.00000 0.00000 1.56792 A14 1.56791 0.00000 0.00000 0.00000 0.00000 1.56792 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 1.94128 0.00000 0.00000 0.00000 0.00001 1.94129 D3 -1.95539 0.00000 0.00000 0.00000 0.00001 -1.95538 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.94128 0.00000 0.00000 0.00000 -0.00001 -1.94129 D6 1.95539 0.00000 0.00000 0.00000 -0.00001 1.95538 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 1.94128 0.00000 0.00000 0.00000 0.00001 1.94129 D9 -1.95539 0.00000 0.00000 0.00000 0.00001 -1.95538 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.94128 0.00000 0.00000 0.00000 -0.00001 -1.94129 D12 1.95539 0.00000 0.00000 0.00000 -0.00001 1.95538 Item Value Threshold Converged? Maximum Force 0.000003 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000025 0.000060 YES RMS Displacement 0.000008 0.000040 YES Predicted change in Energy=-6.552422D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.2983 -DE/DX = 0.0 ! ! R2 R(1,4) 2.2983 -DE/DX = 0.0 ! ! R3 R(1,5) 2.0938 -DE/DX = 0.0 ! ! R4 R(1,6) 2.2747 -DE/DX = 0.0 ! ! R5 R(2,3) 2.2983 -DE/DX = 0.0 ! ! R6 R(2,4) 2.2983 -DE/DX = 0.0 ! ! R7 R(2,7) 2.0938 -DE/DX = 0.0 ! ! R8 R(2,8) 2.2747 -DE/DX = 0.0 ! ! A1 A(3,1,4) 90.1651 -DE/DX = 0.0 ! ! A2 A(3,1,5) 109.8509 -DE/DX = 0.0 ! ! A3 A(3,1,6) 110.511 -DE/DX = 0.0 ! ! A4 A(4,1,5) 109.8509 -DE/DX = 0.0 ! ! A5 A(4,1,6) 110.511 -DE/DX = 0.0 ! ! A6 A(5,1,6) 121.5029 -DE/DX = 0.0 ! ! A7 A(3,2,4) 90.1651 -DE/DX = 0.0 ! ! A8 A(3,2,7) 109.8509 -DE/DX = 0.0 ! ! A9 A(3,2,8) 110.511 -DE/DX = 0.0 ! ! A10 A(4,2,7) 109.8509 -DE/DX = 0.0 ! ! A11 A(4,2,8) 110.511 -DE/DX = 0.0 ! ! A12 A(7,2,8) 121.5029 -DE/DX = 0.0 ! ! A13 A(1,3,2) 89.8349 -DE/DX = 0.0 ! ! A14 A(1,4,2) 89.8349 -DE/DX = 0.0 ! ! D1 D(4,1,3,2) 0.0 -DE/DX = 0.0 ! ! D2 D(5,1,3,2) 111.2273 -DE/DX = 0.0 ! ! D3 D(6,1,3,2) -112.0356 -DE/DX = 0.0 ! ! D4 D(3,1,4,2) 0.0 -DE/DX = 0.0 ! ! D5 D(5,1,4,2) -111.2273 -DE/DX = 0.0 ! ! D6 D(6,1,4,2) 112.0356 -DE/DX = 0.0 ! ! D7 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! ! D8 D(7,2,3,1) 111.2273 -DE/DX = 0.0 ! ! D9 D(8,2,3,1) -112.0356 -DE/DX = 0.0 ! ! D10 D(3,2,4,1) 0.0 -DE/DX = 0.0 ! ! D11 D(7,2,4,1) -111.2273 -DE/DX = 0.0 ! ! D12 D(8,2,4,1) 112.0356 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.503980 -0.609549 0.000000 2 13 0 -1.503980 0.609549 0.000000 3 17 0 0.000000 0.000000 -1.627491 4 17 0 0.000000 0.000000 1.627491 5 17 0 1.747669 -2.689150 0.000000 6 35 0 3.291876 0.796700 0.000000 7 17 0 -1.747669 2.689150 0.000000 8 35 0 -3.291876 -0.796700 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245615 0.000000 3 Cl 2.298311 2.298311 0.000000 4 Cl 2.298311 2.298311 3.254982 0.000000 5 Cl 2.093830 4.631915 3.596471 3.596471 0.000000 6 Br 2.274667 4.799506 3.757646 3.757646 3.812575 7 Cl 4.631915 2.093830 3.596471 3.596471 6.414320 8 Br 4.799506 2.274667 3.757646 3.757646 5.383157 6 7 8 6 Br 0.000000 7 Cl 5.383157 0.000000 8 Br 6.773826 3.812575 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 1.622808 0.000000 2 13 0 0.000000 -1.622808 0.000000 3 17 0 0.000000 0.000000 1.627491 4 17 0 0.000000 0.000000 -1.627491 5 17 0 -1.835792 2.629780 0.000000 6 35 0 1.974837 2.751581 0.000000 7 17 0 1.835792 -2.629780 0.000000 8 35 0 -1.974837 -2.751581 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6236669 0.2264028 0.1891349 ********************************************************************** 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 -- -101.59183-101.59181-101.53723-101.53722 -56.16350 Alpha occ. eigenvalues -- -56.16348 -9.52755 -9.52749 -9.47100 -9.47098 Alpha occ. eigenvalues -- -7.28552 -7.28551 -7.28464 -7.28464 -7.28121 Alpha occ. eigenvalues -- -7.28118 -7.23061 -7.23061 -7.22595 -7.22595 Alpha occ. eigenvalues -- -7.22574 -7.22573 -4.25133 -4.25131 -2.80532 Alpha occ. eigenvalues -- -2.80532 -2.80453 -2.80450 -2.80282 -2.80281 Alpha occ. eigenvalues -- -0.91063 -0.88774 -0.83729 -0.83555 -0.78031 Alpha occ. eigenvalues -- -0.77930 -0.51120 -0.50844 -0.46390 -0.43349 Alpha occ. eigenvalues -- -0.42998 -0.41235 -0.40893 -0.40140 -0.38860 Alpha occ. eigenvalues -- -0.37179 -0.35664 -0.35272 -0.34933 -0.34825 Alpha occ. eigenvalues -- -0.32584 -0.32053 -0.32037 -0.31845 Alpha virt. eigenvalues -- -0.06389 -0.04773 -0.03207 0.01406 0.01970 Alpha virt. eigenvalues -- 0.02803 0.03034 0.05054 0.08430 0.11545 Alpha virt. eigenvalues -- 0.13242 0.14620 0.15181 0.16955 0.18327 Alpha virt. eigenvalues -- 0.19619 0.27904 0.32943 0.33017 0.33247 Alpha virt. eigenvalues -- 0.33677 0.35197 0.37259 0.37427 0.37832 Alpha virt. eigenvalues -- 0.41236 0.43377 0.44139 0.47423 0.47873 Alpha virt. eigenvalues -- 0.49369 0.52524 0.53263 0.53312 0.53582 Alpha virt. eigenvalues -- 0.54345 0.55208 0.55374 0.58852 0.61790 Alpha virt. eigenvalues -- 0.61940 0.63471 0.63953 0.64569 0.64674 Alpha virt. eigenvalues -- 0.67041 0.68872 0.74312 0.79834 0.80542 Alpha virt. eigenvalues -- 0.81850 0.84457 0.84682 0.84804 0.85498 Alpha virt. eigenvalues -- 0.85652 0.86735 0.89809 0.95093 0.95463 Alpha virt. eigenvalues -- 0.96890 0.97988 1.05150 1.06555 1.09192 Alpha virt. eigenvalues -- 1.14453 1.25520 1.25841 19.29799 19.41000 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.290999 -0.044062 0.199115 0.199115 0.419843 0.448320 2 Al -0.044062 11.290999 0.199115 0.199115 -0.004635 -0.001675 3 Cl 0.199115 0.199115 16.884001 -0.050000 -0.018505 -0.018007 4 Cl 0.199115 0.199115 -0.050000 16.884001 -0.018505 -0.018007 5 Cl 0.419843 -0.004635 -0.018505 -0.018505 16.823076 -0.017317 6 Br 0.448320 -0.001675 -0.018007 -0.018007 -0.017317 6.756501 7 Cl -0.004635 0.419843 -0.018505 -0.018505 -0.000003 0.000001 8 Br -0.001675 0.448320 -0.018007 -0.018007 0.000001 -0.000003 7 8 1 Al -0.004635 -0.001675 2 Al 0.419843 0.448320 3 Cl -0.018505 -0.018007 4 Cl -0.018505 -0.018007 5 Cl -0.000003 0.000001 6 Br 0.000001 -0.000003 7 Cl 16.823076 -0.017317 8 Br -0.017317 6.756501 Mulliken charges: 1 1 Al 0.492979 2 Al 0.492979 3 Cl -0.159209 4 Cl -0.159209 5 Cl -0.183956 6 Br -0.149814 7 Cl -0.183956 8 Br -0.149814 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.492979 2 Al 0.492979 3 Cl -0.159209 4 Cl -0.159209 5 Cl -0.183956 6 Br -0.149814 7 Cl -0.183956 8 Br -0.149814 Electronic spatial extent (au): = 2637.1365 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= -114.6723 YY= -116.8631 ZZ= -102.9085 XY= -0.5868 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1910 YY= -5.3818 ZZ= 8.5728 XY= -0.5868 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= -1362.7317 YYYY= -3095.3353 ZZZZ= -521.4904 XXXY= -130.7262 XXXZ= 0.0000 YYYX= -137.6129 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -757.5777 XXZZ= -322.3705 YYZZ= -572.4151 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -45.7057 N-N= 8.239122643793D+02 E-N=-7.231251727183D+03 KE= 2.329923636948D+03 Symmetry AG KE= 1.006872193891D+03 Symmetry BG KE= 1.577370187077D+02 Symmetry AU KE= 4.362802512807D+02 Symmetry BU KE= 7.290341730679D+02 1\1\GINC-CX1-29-15-3\FOpt\RB3LYP\Gen\Al2Br2Cl4\SCAN-USER-1\07-Feb-2015 \0\\# opt=tight b3lyp/gen geom=connectivity pseudo=read gfinput integr al=grid=ultrafine\\Al2Cl4Br2 optimisation\\0,1\Al,1.5039795836,-0.6095 488573,0.\Al,-1.5039795836,0.6095488573,0.\Cl,0.,0.,-1.6274909984\Cl,0 .,0.,1.6274909984\Cl,1.7476688284,-2.6891501685,0.\Br,3.2918760641,0.7 966999318,0.\Cl,-1.7476688284,2.6891501685,0.\Br,-3.2918760641,-0.7966 999318,0.\\Version=ES64L-G09RevD.01\State=1-AG\HF=-2352.416301\RMSD=4. 247e-09\RMSF=1.364e-06\Dipole=0.,0.,0.\Quadrupole=-4.0751638,-2.298483 8,6.3736476,0.2537994,0.,0.\PG=C02H [C2(Cl1.Cl1),SGH(Al2Br2Cl2)]\\@ THE ONE-EYED VIEW OF OUR UNIVERSE SAYS YOU MUST NOT LOOK FAR AFIELD FOR PROBLEMS. SUCH PROBLEMS MAY NEVER ARRIVE. INSTEAD, TEND TO THE WOLF WITHIN YOUR FENCES. THE PACKS RANGING OUTSIDE MAY NOT EVEN EXIST. -- THE AZHAR BOOK SHAMRA I:4 CHILDREN OF DUNE, BY FRANK HERBERT Job cpu time: 0 days 0 hours 0 minutes 54.6 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Sat Feb 7 18:26:48 2015.