Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/105486/Gau-29804.inp" -scrdir="/home/scan-user-1/run/105486/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 29805. 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.8774203.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 0. -1.62286 0.46089 Al 0. 1.62286 0.46089 Cl -1.62744 0. 0.4537 Cl 1.62744 0. 0.4537 Cl 0. -2.62217 2.30091 Br 0. 2.76006 -1.50912 Br 0. -2.76006 -1.50912 Cl 0. 2.62217 2.30091 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) 2.0939 estimate D2E/DX2 ! ! R4 R(1,7) 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(2,6) 2.2747 estimate D2E/DX2 ! ! R8 R(2,8) 2.0939 estimate D2E/DX2 ! ! A1 A(3,1,4) 90.1608 estimate D2E/DX2 ! ! A2 A(3,1,5) 109.8611 estimate D2E/DX2 ! ! A3 A(3,1,7) 110.5058 estimate D2E/DX2 ! ! A4 A(4,1,5) 109.8611 estimate D2E/DX2 ! ! A5 A(4,1,7) 110.5058 estimate D2E/DX2 ! ! A6 A(5,1,7) 121.4978 estimate D2E/DX2 ! ! A7 A(3,2,4) 90.1608 estimate D2E/DX2 ! ! A8 A(3,2,6) 110.5058 estimate D2E/DX2 ! ! A9 A(3,2,8) 109.8611 estimate D2E/DX2 ! ! A10 A(4,2,6) 110.5058 estimate D2E/DX2 ! ! A11 A(4,2,8) 109.8611 estimate D2E/DX2 ! ! A12 A(6,2,8) 121.4978 estimate D2E/DX2 ! ! A13 A(1,3,2) 89.838 estimate D2E/DX2 ! ! A14 A(1,4,2) 89.838 estimate D2E/DX2 ! ! D1 D(4,1,3,2) -0.3582 estimate D2E/DX2 ! ! D2 D(5,1,3,2) 110.8797 estimate D2E/DX2 ! ! D3 D(7,1,3,2) -112.3857 estimate D2E/DX2 ! ! D4 D(3,1,4,2) 0.3582 estimate D2E/DX2 ! ! D5 D(5,1,4,2) -110.8797 estimate D2E/DX2 ! ! D6 D(7,1,4,2) 112.3857 estimate D2E/DX2 ! ! D7 D(4,2,3,1) 0.3582 estimate D2E/DX2 ! ! D8 D(6,2,3,1) 112.3857 estimate D2E/DX2 ! ! D9 D(8,2,3,1) -110.8797 estimate D2E/DX2 ! ! D10 D(3,2,4,1) -0.3582 estimate D2E/DX2 ! ! D11 D(6,2,4,1) -112.3857 estimate D2E/DX2 ! ! D12 D(8,2,4,1) 110.8797 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 0.000000 -1.622859 0.460886 2 13 0 0.000000 1.622859 0.460886 3 17 0 -1.627437 0.000000 0.453702 4 17 0 1.627437 0.000000 0.453702 5 17 0 0.000000 -2.622174 2.300910 6 35 0 0.000000 2.760058 -1.509124 7 35 0 0.000000 -2.760058 -1.509124 8 17 0 0.000000 2.622174 2.300910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245718 0.000000 3 Cl 2.298320 2.298320 0.000000 4 Cl 2.298320 2.298320 3.254874 0.000000 5 Cl 2.093876 4.626661 3.596738 3.596738 0.000000 6 Br 4.805299 2.274679 3.757547 3.757547 6.594299 7 Br 2.274679 4.805299 3.757547 3.757547 3.812529 8 Cl 4.626661 2.093876 3.596738 3.596738 5.244347 6 7 8 6 Br 0.000000 7 Br 5.520116 0.000000 8 Cl 3.812529 6.594299 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.622859 0.460879 2 13 0 0.000000 -1.622859 0.460879 3 17 0 1.627437 0.000000 0.453695 4 17 0 -1.627437 0.000000 0.453695 5 17 0 0.000000 2.622174 2.300903 6 35 0 0.000000 -2.760058 -1.509131 7 35 0 0.000000 2.760058 -1.509131 8 17 0 0.000000 -2.622174 2.300903 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5378622 0.2513549 0.1959017 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 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 17 No pseudopotential on this center. ====================================================================================================== 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 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 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 **** There are 48 symmetry adapted cartesian basis functions of A1 symmetry. There are 17 symmetry adapted cartesian basis functions of A2 symmetry. There are 26 symmetry adapted cartesian basis functions of B1 symmetry. There are 39 symmetry adapted cartesian basis functions of B2 symmetry. There are 45 symmetry adapted basis functions of A1 symmetry. There are 17 symmetry adapted basis functions of A2 symmetry. There are 25 symmetry adapted basis functions of B1 symmetry. There are 37 symmetry adapted basis functions of B2 symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 825.8235465158 Hartrees. Warning! Br atom 6 may be hypervalent but has no d functions. Warning! Br atom 7 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= 4230. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.49D-03 NBF= 45 17 25 37 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 45 17 25 37 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 (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (A2) (A1) (B2) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (A2) (A1) (B2) (B2) (B1) (B1) (A1) (A1) (B1) (B2) (A2) (A2) (B2) (B1) (A1) Virtual (A1) (B2) (B1) (B2) (A1) (A2) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A2) (B1) (A2) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B1) (B1) (A1) (A2) (B2) (B1) (A2) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B1) (B2) (A2) (B1) (B2) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B2) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=37734152. 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) = -2352.41627846 A.U. after 11 cycles NFock= 11 Conv=0.71D-08 -V/T= 2.0097 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (A1) (B1) (B2) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (A2) (B2) (A1) Virtual (A1) (B2) (B1) (B2) (A1) (A2) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) (A1) (B1) (A2) (B1) (A2) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.59183-101.59181-101.53727-101.53726 -56.16351 Alpha occ. eigenvalues -- -56.16349 -9.52755 -9.52749 -9.47103 -9.47100 Alpha occ. eigenvalues -- -7.28553 -7.28551 -7.28464 -7.28464 -7.28121 Alpha occ. eigenvalues -- -7.28118 -7.23065 -7.23064 -7.22598 -7.22598 Alpha occ. eigenvalues -- -7.22576 -7.22576 -4.25134 -4.25132 -2.80533 Alpha occ. eigenvalues -- -2.80533 -2.80454 -2.80451 -2.80283 -2.80282 Alpha occ. eigenvalues -- -0.91063 -0.88774 -0.83721 -0.83566 -0.78014 Alpha occ. eigenvalues -- -0.77941 -0.51120 -0.50844 -0.46389 -0.43576 Alpha occ. eigenvalues -- -0.42584 -0.41237 -0.41200 -0.40141 -0.38669 Alpha occ. eigenvalues -- -0.37257 -0.35486 -0.35258 -0.35065 -0.34942 Alpha occ. eigenvalues -- -0.32292 -0.32277 -0.31972 -0.31904 Alpha virt. eigenvalues -- -0.06384 -0.04775 -0.03207 0.01410 0.01941 Alpha virt. eigenvalues -- 0.02803 0.03027 0.05135 0.08359 0.11547 Alpha virt. eigenvalues -- 0.13388 0.14620 0.14930 0.17125 0.18201 Alpha virt. eigenvalues -- 0.19685 0.27900 0.32838 0.33001 0.33490 Alpha virt. eigenvalues -- 0.33674 0.34868 0.37529 0.37707 0.37832 Alpha virt. eigenvalues -- 0.40935 0.43206 0.43773 0.47858 0.47933 Alpha virt. eigenvalues -- 0.50570 0.51292 0.52094 0.53699 0.54154 Alpha virt. eigenvalues -- 0.54393 0.55274 0.55290 0.58695 0.61776 Alpha virt. eigenvalues -- 0.61980 0.63119 0.64137 0.65058 0.65090 Alpha virt. eigenvalues -- 0.66690 0.69198 0.74002 0.79891 0.80707 Alpha virt. eigenvalues -- 0.81569 0.84438 0.84527 0.85541 0.85674 Alpha virt. eigenvalues -- 0.85762 0.86035 0.89701 0.95223 0.95319 Alpha virt. eigenvalues -- 0.97359 0.97530 1.05754 1.06501 1.09192 Alpha virt. eigenvalues -- 1.14453 1.25498 1.25839 19.15996 19.51551 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.289908 -0.043703 0.199009 0.199009 0.420033 -0.002305 2 Al -0.043703 11.289908 0.199009 0.199009 -0.004519 0.449324 3 Cl 0.199009 0.199009 16.884297 -0.050028 -0.018400 -0.018077 4 Cl 0.199009 0.199009 -0.050028 16.884297 -0.018400 -0.018077 5 Cl 0.420033 -0.004519 -0.018400 -0.018400 16.823574 -0.000003 6 Br -0.002305 0.449324 -0.018077 -0.018077 -0.000003 6.755311 7 Br 0.449324 -0.002305 -0.018077 -0.018077 -0.017287 0.000004 8 Cl -0.004519 0.420033 -0.018400 -0.018400 0.000022 -0.017287 7 8 1 Al 0.449324 -0.004519 2 Al -0.002305 0.420033 3 Cl -0.018077 -0.018400 4 Cl -0.018077 -0.018400 5 Cl -0.017287 0.000022 6 Br 0.000004 -0.017287 7 Br 6.755311 -0.000003 8 Cl -0.000003 16.823574 Mulliken charges: 1 1 Al 0.493242 2 Al 0.493242 3 Cl -0.159333 4 Cl -0.159333 5 Cl -0.185020 6 Br -0.148890 7 Br -0.148890 8 Cl -0.185020 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.493242 2 Al 0.493242 3 Cl -0.159333 4 Cl -0.159333 5 Cl -0.185020 6 Br -0.148890 7 Br -0.148890 8 Cl -0.185020 Electronic spatial extent (au): = 2831.7014 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1730 Tot= 0.1730 Quadrupole moment (field-independent basis, Debye-Ang): XX= -102.9092 YY= -116.8675 ZZ= -114.5067 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.5186 YY= -5.4397 ZZ= -3.0788 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -115.1264 XYY= 0.0000 XXY= 0.0000 XXZ= -32.7351 XZZ= 0.0000 YZZ= 0.0000 YYZ= -37.8621 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -521.4602 YYYY= -3097.9493 ZZZZ= -1427.8594 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -572.8460 XXZZ= -330.4860 YYZZ= -767.8088 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 8.258235465158D+02 E-N=-7.235072273564D+03 KE= 2.329922257358D+03 Symmetry A1 KE= 1.052370615959D+03 Symmetry A2 KE= 1.119185583006D+02 Symmetry B1 KE= 4.820986275963D+02 Symmetry B2 KE= 6.835344555016D+02 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000000 0.000001487 0.000003606 2 13 0.000000000 -0.000001487 0.000003606 3 17 0.000001378 0.000000000 -0.000001436 4 17 -0.000001378 0.000000000 -0.000001436 5 17 0.000000000 0.000000042 0.000000313 6 35 0.000000000 0.000000107 -0.000002483 7 35 0.000000000 -0.000000107 -0.000002483 8 17 0.000000000 -0.000000042 0.000000313 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003606 RMS 0.000001456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002204 RMS 0.000001025 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 0.10138 0.11441 0.11441 0.13519 Eigenvalues --- 0.13519 0.13586 0.13586 0.14723 0.14723 Eigenvalues --- 0.14878 0.15703 0.16092 0.16756 0.18098 Eigenvalues --- 0.25000 0.25731 0.25731 RFO step: Lambda= 0.00000000D+00 EMin= 2.30084339D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00001093 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.04D-12 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34319 0.00000 0.00000 -0.00001 -0.00001 4.34319 R2 4.34319 0.00000 0.00000 -0.00001 -0.00001 4.34319 R3 3.95685 0.00000 0.00000 0.00000 0.00000 3.95685 R4 4.29852 0.00000 0.00000 0.00002 0.00002 4.29854 R5 4.34319 0.00000 0.00000 -0.00001 -0.00001 4.34319 R6 4.34319 0.00000 0.00000 -0.00001 -0.00001 4.34319 R7 4.29852 0.00000 0.00000 0.00002 0.00002 4.29854 R8 3.95685 0.00000 0.00000 0.00000 0.00000 3.95685 A1 1.57360 0.00000 0.00000 0.00000 0.00000 1.57360 A2 1.91744 0.00000 0.00000 0.00000 0.00000 1.91744 A3 1.92869 0.00000 0.00000 -0.00001 -0.00001 1.92868 A4 1.91744 0.00000 0.00000 0.00000 0.00000 1.91744 A5 1.92869 0.00000 0.00000 -0.00001 -0.00001 1.92868 A6 2.12054 0.00000 0.00000 0.00001 0.00001 2.12054 A7 1.57360 0.00000 0.00000 0.00000 0.00000 1.57360 A8 1.92869 0.00000 0.00000 -0.00001 -0.00001 1.92868 A9 1.91744 0.00000 0.00000 0.00000 0.00000 1.91744 A10 1.92869 0.00000 0.00000 -0.00001 -0.00001 1.92868 A11 1.91744 0.00000 0.00000 0.00000 0.00000 1.91744 A12 2.12054 0.00000 0.00000 0.00001 0.00001 2.12054 A13 1.56797 0.00000 0.00000 0.00000 0.00000 1.56797 A14 1.56797 0.00000 0.00000 0.00000 0.00000 1.56797 D1 -0.00625 0.00000 0.00000 -0.00002 -0.00002 -0.00627 D2 1.93522 0.00000 0.00000 -0.00001 -0.00001 1.93520 D3 -1.96150 0.00000 0.00000 -0.00001 -0.00001 -1.96151 D4 0.00625 0.00000 0.00000 0.00002 0.00002 0.00627 D5 -1.93522 0.00000 0.00000 0.00001 0.00001 -1.93520 D6 1.96150 0.00000 0.00000 0.00001 0.00001 1.96151 D7 0.00625 0.00000 0.00000 0.00002 0.00002 0.00627 D8 1.96150 0.00000 0.00000 0.00001 0.00001 1.96151 D9 -1.93522 0.00000 0.00000 0.00001 0.00001 -1.93520 D10 -0.00625 0.00000 0.00000 -0.00002 -0.00002 -0.00627 D11 -1.96150 0.00000 0.00000 -0.00001 -0.00001 -1.96151 D12 1.93522 0.00000 0.00000 -0.00001 -0.00001 1.93520 Item Value Threshold Converged? Maximum Force 0.000002 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000025 0.000060 YES RMS Displacement 0.000011 0.000040 YES Predicted change in Energy=-1.231393D-10 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) 2.0939 -DE/DX = 0.0 ! ! R4 R(1,7) 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(2,6) 2.2747 -DE/DX = 0.0 ! ! R8 R(2,8) 2.0939 -DE/DX = 0.0 ! ! A1 A(3,1,4) 90.1608 -DE/DX = 0.0 ! ! A2 A(3,1,5) 109.8611 -DE/DX = 0.0 ! ! A3 A(3,1,7) 110.5058 -DE/DX = 0.0 ! ! A4 A(4,1,5) 109.8611 -DE/DX = 0.0 ! ! A5 A(4,1,7) 110.5058 -DE/DX = 0.0 ! ! A6 A(5,1,7) 121.4978 -DE/DX = 0.0 ! ! A7 A(3,2,4) 90.1608 -DE/DX = 0.0 ! ! A8 A(3,2,6) 110.5058 -DE/DX = 0.0 ! ! A9 A(3,2,8) 109.8611 -DE/DX = 0.0 ! ! A10 A(4,2,6) 110.5058 -DE/DX = 0.0 ! ! A11 A(4,2,8) 109.8611 -DE/DX = 0.0 ! ! A12 A(6,2,8) 121.4978 -DE/DX = 0.0 ! ! A13 A(1,3,2) 89.838 -DE/DX = 0.0 ! ! A14 A(1,4,2) 89.838 -DE/DX = 0.0 ! ! D1 D(4,1,3,2) -0.3582 -DE/DX = 0.0 ! ! D2 D(5,1,3,2) 110.8797 -DE/DX = 0.0 ! ! D3 D(7,1,3,2) -112.3857 -DE/DX = 0.0 ! ! D4 D(3,1,4,2) 0.3582 -DE/DX = 0.0 ! ! D5 D(5,1,4,2) -110.8797 -DE/DX = 0.0 ! ! D6 D(7,1,4,2) 112.3857 -DE/DX = 0.0 ! ! D7 D(4,2,3,1) 0.3582 -DE/DX = 0.0 ! ! D8 D(6,2,3,1) 112.3857 -DE/DX = 0.0 ! ! D9 D(8,2,3,1) -110.8797 -DE/DX = 0.0 ! ! D10 D(3,2,4,1) -0.3582 -DE/DX = 0.0 ! ! D11 D(6,2,4,1) -112.3857 -DE/DX = 0.0 ! ! D12 D(8,2,4,1) 110.8797 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 -1.622859 0.460886 2 13 0 0.000000 1.622859 0.460886 3 17 0 -1.627437 0.000000 0.453702 4 17 0 1.627437 0.000000 0.453702 5 17 0 0.000000 -2.622174 2.300910 6 35 0 0.000000 2.760058 -1.509124 7 35 0 0.000000 -2.760058 -1.509124 8 17 0 0.000000 2.622174 2.300910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245718 0.000000 3 Cl 2.298320 2.298320 0.000000 4 Cl 2.298320 2.298320 3.254874 0.000000 5 Cl 2.093876 4.626661 3.596738 3.596738 0.000000 6 Br 4.805299 2.274679 3.757547 3.757547 6.594299 7 Br 2.274679 4.805299 3.757547 3.757547 3.812529 8 Cl 4.626661 2.093876 3.596738 3.596738 5.244347 6 7 8 6 Br 0.000000 7 Br 5.520116 0.000000 8 Cl 3.812529 6.594299 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.622859 0.460879 2 13 0 0.000000 -1.622859 0.460879 3 17 0 1.627437 0.000000 0.453695 4 17 0 -1.627437 0.000000 0.453695 5 17 0 0.000000 2.622174 2.300903 6 35 0 0.000000 -2.760058 -1.509131 7 35 0 0.000000 2.760058 -1.509131 8 17 0 0.000000 -2.622174 2.300903 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5378622 0.2513549 0.1959017 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,0.,-1.62285889,0.460 88621\Al,0.,1.62285889,0.46088621\Cl,-1.62743692,0.,0.45370191\Cl,1.62 743692,0.,0.45370191\Cl,0.,-2.62217365,2.30091034\Br,0.,2.76005785,-1. 50912437\Br,0.,-2.76005785,-1.50912437\Cl,0.,2.62217365,2.30091034\\Ve rsion=ES64L-G09RevD.01\State=1-A1\HF=-2352.4162785\RMSD=7.121e-09\RMSF =1.456e-06\Dipole=0.,0.,0.0680606\Quadrupole=6.3333473,-4.0442984,-2.2 890489,0.,0.,0.\PG=C02V [SGV(Al2Br2Cl2),SGV'(Cl2)]\\@ The arm of the moral universe is long, but it bends toward justice. -- Martin Luther King, Jr. Job cpu time: 0 days 0 hours 0 minutes 21.3 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Sat Feb 7 17:53:09 2015.