Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/88932/Gau-26789.inp" -scrdir="/home/scan-user-1/run/88932/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 26790. 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 3-Mar-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6626470.cx1b/rwf ---------------------------------------------------------------------- # freq b3lyp/gen geom=connectivity gfinput opt=maxcycle=50 pseudo=read ---------------------------------------------------------------------- 1/6=50,14=-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; 1/6=50,14=-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; 1/6=50,14=-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; --------------------- Isomer3frequencyagain --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al -1.62294 0.46256 0.00005 Al 1.62293 0.46256 -0.00004 Cl -0.00002 0.463 1.62706 Cl 0.00003 0.463 -1.62708 Cl -2.63096 2.29778 0. Cl 2.63095 2.29779 0.00001 Br -2.75081 -1.51276 -0.00001 Br 2.75082 -1.51276 0.00002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.298 estimate D2E/DX2 ! ! R2 R(1,4) 2.2982 estimate D2E/DX2 ! ! R3 R(1,5) 2.0938 estimate D2E/DX2 ! ! R4 R(1,7) 2.2746 estimate D2E/DX2 ! ! R5 R(2,3) 2.2981 estimate D2E/DX2 ! ! R6 R(2,4) 2.2981 estimate D2E/DX2 ! ! R7 R(2,6) 2.0938 estimate D2E/DX2 ! ! R8 R(2,8) 2.2746 estimate D2E/DX2 ! ! A1 A(3,1,4) 90.1455 estimate D2E/DX2 ! ! A2 A(3,1,5) 109.8668 estimate D2E/DX2 ! ! A3 A(3,1,7) 110.5094 estimate D2E/DX2 ! ! A4 A(4,1,5) 109.8645 estimate D2E/DX2 ! ! A5 A(4,1,7) 110.5067 estimate D2E/DX2 ! ! A6 A(5,1,7) 121.496 estimate D2E/DX2 ! ! A7 A(3,2,4) 90.146 estimate D2E/DX2 ! ! A8 A(3,2,6) 109.8643 estimate D2E/DX2 ! ! A9 A(3,2,8) 110.5071 estimate D2E/DX2 ! ! A10 A(4,2,6) 109.8666 estimate D2E/DX2 ! ! A11 A(4,2,8) 110.5094 estimate D2E/DX2 ! ! A12 A(6,2,8) 121.4958 estimate D2E/DX2 ! ! A13 A(1,3,2) 89.8547 estimate D2E/DX2 ! ! A14 A(1,4,2) 89.8538 estimate D2E/DX2 ! ! D1 D(4,1,3,2) -0.0221 estimate D2E/DX2 ! ! D2 D(5,1,3,2) -111.2586 estimate D2E/DX2 ! ! D3 D(7,1,3,2) 112.0007 estimate D2E/DX2 ! ! D4 D(3,1,4,2) 0.0221 estimate D2E/DX2 ! ! D5 D(5,1,4,2) 111.2608 estimate D2E/DX2 ! ! D6 D(7,1,4,2) -112.0031 estimate D2E/DX2 ! ! D7 D(4,2,3,1) 0.0221 estimate D2E/DX2 ! ! D8 D(6,2,3,1) 111.2607 estimate D2E/DX2 ! ! D9 D(8,2,3,1) -112.0034 estimate D2E/DX2 ! ! D10 D(3,2,4,1) -0.0221 estimate D2E/DX2 ! ! D11 D(6,2,4,1) -111.2585 estimate D2E/DX2 ! ! D12 D(8,2,4,1) 112.0012 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 50 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.622940 0.462556 0.000046 2 13 0 1.622932 0.462556 -0.000043 3 17 0 -0.000023 0.463001 1.627059 4 17 0 0.000027 0.462999 -1.627080 5 17 0 -2.630962 2.297781 -0.000001 6 17 0 2.630949 2.297785 0.000010 7 35 0 -2.750810 -1.512762 -0.000012 8 35 0 2.750817 -1.512755 0.000016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245872 0.000000 3 Cl 2.298049 2.298139 0.000000 4 Cl 2.298165 2.298058 3.254139 0.000000 5 Cl 2.093838 4.632889 3.596607 3.596653 0.000000 6 Cl 4.632886 2.093839 3.596628 3.596611 5.261911 7 Br 2.274637 4.799115 3.757370 3.757404 3.812427 8 Br 4.799125 2.274638 3.757393 3.757378 6.594219 6 7 8 6 Cl 0.000000 7 Br 6.594209 0.000000 8 Br 3.812425 5.501627 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.622940 0.462556 -0.000046 2 13 0 -1.622932 0.462556 0.000043 3 17 0 0.000023 0.463001 -1.627059 4 17 0 -0.000027 0.462999 1.627080 5 17 0 2.630962 2.297781 0.000001 6 17 0 -2.630949 2.297785 -0.000010 7 35 0 2.750810 -1.512762 0.000012 8 35 0 -2.750817 -1.512755 -0.000016 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5371093 0.2519671 0.1961602 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 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 825.7404833667 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= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.50D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230353. 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) = -2352.41626575 A.U. after 12 cycles NFock= 12 Conv=0.49D-08 -V/T= 2.0097 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.59182-101.59179-101.53729-101.53728 -56.16348 Alpha occ. eigenvalues -- -56.16346 -9.52754 -9.52749 -9.47104 -9.47102 Alpha occ. eigenvalues -- -7.28552 -7.28550 -7.28463 -7.28463 -7.28121 Alpha occ. eigenvalues -- -7.28118 -7.23066 -7.23066 -7.22600 -7.22599 Alpha occ. eigenvalues -- -7.22578 -7.22578 -4.25132 -4.25130 -2.80530 Alpha occ. eigenvalues -- -2.80530 -2.80451 -2.80448 -2.80280 -2.80280 Alpha occ. eigenvalues -- -0.91066 -0.88775 -0.83723 -0.83567 -0.78013 Alpha occ. eigenvalues -- -0.77940 -0.51124 -0.50844 -0.46393 -0.43573 Alpha occ. eigenvalues -- -0.42593 -0.41232 -0.41197 -0.40142 -0.38673 Alpha occ. eigenvalues -- -0.37253 -0.35492 -0.35258 -0.35065 -0.34944 Alpha occ. eigenvalues -- -0.32288 -0.32276 -0.31968 -0.31906 Alpha virt. eigenvalues -- -0.06380 -0.04769 -0.03208 0.01411 0.01942 Alpha virt. eigenvalues -- 0.02803 0.03044 0.05133 0.08363 0.11548 Alpha virt. eigenvalues -- 0.13395 0.14619 0.14931 0.17136 0.18194 Alpha virt. eigenvalues -- 0.19682 0.27898 0.32847 0.33010 0.33485 Alpha virt. eigenvalues -- 0.33662 0.34859 0.37535 0.37717 0.37826 Alpha virt. eigenvalues -- 0.40940 0.43194 0.43771 0.47873 0.47931 Alpha virt. eigenvalues -- 0.50550 0.51309 0.52098 0.53691 0.54150 Alpha virt. eigenvalues -- 0.54377 0.55274 0.55303 0.58690 0.61791 Alpha virt. eigenvalues -- 0.61979 0.63147 0.64126 0.65071 0.65101 Alpha virt. eigenvalues -- 0.66652 0.69240 0.73926 0.79883 0.80722 Alpha virt. eigenvalues -- 0.81575 0.84436 0.84528 0.85538 0.85675 Alpha virt. eigenvalues -- 0.85750 0.86047 0.89710 0.95229 0.95315 Alpha virt. eigenvalues -- 0.97373 0.97519 1.05781 1.06504 1.09204 Alpha virt. eigenvalues -- 1.14468 1.25506 1.25831 19.16209 19.51568 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.289961 -0.043783 0.199090 0.199048 0.420138 -0.004531 2 Al -0.043783 11.289963 0.199053 0.199089 -0.004531 0.420137 3 Cl 0.199090 0.199053 16.884104 -0.050100 -0.018398 -0.018397 4 Cl 0.199048 0.199089 -0.050100 16.884124 -0.018396 -0.018398 5 Cl 0.420138 -0.004531 -0.018398 -0.018396 16.823440 0.000022 6 Cl -0.004531 0.420137 -0.018397 -0.018398 0.000022 16.823444 7 Br 0.449265 -0.002274 -0.018079 -0.018078 -0.017297 -0.000003 8 Br -0.002274 0.449265 -0.018078 -0.018079 -0.000003 -0.017297 7 8 1 Al 0.449265 -0.002274 2 Al -0.002274 0.449265 3 Cl -0.018079 -0.018078 4 Cl -0.018078 -0.018079 5 Cl -0.017297 -0.000003 6 Cl -0.000003 -0.017297 7 Br 6.755368 0.000004 8 Br 0.000004 6.755370 Mulliken charges: 1 1 Al 0.493086 2 Al 0.493081 3 Cl -0.159194 4 Cl -0.159209 5 Cl -0.184974 6 Cl -0.184977 7 Br -0.148906 8 Br -0.148908 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.493086 2 Al 0.493081 3 Cl -0.159194 4 Cl -0.159209 5 Cl -0.184974 6 Cl -0.184977 7 Br -0.148906 8 Br -0.148908 Electronic spatial extent (au): = 2834.6050 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.1876 Z= -0.0001 Tot= 0.1876 Quadrupole moment (field-independent basis, Debye-Ang): XX= -116.8631 YY= -114.4945 ZZ= -102.9070 XY= 0.0001 XZ= -0.0005 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4416 YY= -3.0729 ZZ= 8.5145 XY= 0.0001 XZ= -0.0005 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0004 YYY= -115.3493 ZZZ= -0.0005 XYY= 0.0002 XXY= -38.0434 XXZ= 0.0000 XZZ= 0.0000 YZZ= -32.7979 YYZ= -0.0001 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3095.5672 YYYY= -1429.0708 ZZZZ= -521.2829 XXXY= 0.0000 XXXZ= 0.0008 YYYX= 0.0001 YYYZ= 0.0003 ZZZX= 0.0027 ZZZY= 0.0001 XXYY= -767.7723 XXZZ= -572.4105 YYZZ= -330.6581 XXYZ= 0.0002 YYXZ= 0.0020 ZZXY= -0.0001 N-N= 8.257404833667D+02 E-N=-7.234907233205D+03 KE= 2.329923319822D+03 1 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=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000002268 0.000025006 -0.000007059 2 13 -0.000000519 0.000025210 0.000003168 3 17 0.000004171 -0.000032414 0.000004253 4 17 -0.000005816 -0.000032314 -0.000000384 5 17 0.000004794 0.000002696 -0.000000023 6 17 -0.000004709 0.000002671 -0.000000008 7 35 -0.000010015 0.000004523 0.000000091 8 35 0.000009826 0.000004622 -0.000000038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032414 RMS 0.000012564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022757 RMS 0.000012062 Search for a local minimum. Step number 1 out of a maximum of 50 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 0.10141 0.11442 0.11442 0.13516 Eigenvalues --- 0.13516 0.13583 0.13583 0.14729 0.14733 Eigenvalues --- 0.14883 0.15711 0.16094 0.16757 0.18101 Eigenvalues --- 0.25000 0.25734 0.25734 RFO step: Lambda=-2.04278996D-06 EMin= 2.30000322D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00971790 RMS(Int)= 0.00003041 Iteration 2 RMS(Cart)= 0.00003431 RMS(Int)= 0.00000667 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000667 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34268 0.00001 0.00000 0.00004 0.00004 4.34273 R2 4.34290 0.00000 0.00000 -0.00002 -0.00002 4.34288 R3 3.95678 0.00000 0.00000 0.00000 0.00000 3.95678 R4 4.29844 0.00000 0.00000 0.00001 0.00001 4.29845 R5 4.34285 0.00000 0.00000 0.00000 0.00000 4.34286 R6 4.34270 0.00000 0.00000 0.00003 0.00003 4.34273 R7 3.95678 0.00000 0.00000 0.00000 0.00000 3.95678 R8 4.29844 0.00000 0.00000 0.00001 0.00001 4.29845 A1 1.57334 0.00000 0.00000 0.00000 -0.00001 1.57332 A2 1.91754 0.00000 0.00000 0.00000 0.00001 1.91754 A3 1.92875 0.00000 0.00000 0.00002 0.00002 1.92877 A4 1.91750 0.00000 0.00000 0.00000 0.00001 1.91750 A5 1.92871 0.00000 0.00000 0.00002 0.00002 1.92873 A6 2.12051 -0.00001 0.00000 -0.00004 -0.00004 2.12047 A7 1.57334 0.00000 0.00000 0.00000 -0.00002 1.57333 A8 1.91749 0.00000 0.00000 0.00000 0.00001 1.91750 A9 1.92871 0.00000 0.00000 0.00002 0.00002 1.92873 A10 1.91753 0.00000 0.00000 0.00000 0.00001 1.91754 A11 1.92875 0.00000 0.00000 0.00002 0.00002 1.92877 A12 2.12050 -0.00001 0.00000 -0.00003 -0.00003 2.12047 A13 1.56826 0.00000 0.00000 0.00000 -0.00002 1.56824 A14 1.56825 0.00000 0.00000 0.00001 -0.00001 1.56823 D1 -0.00039 0.00002 0.00000 0.00859 0.00859 0.00820 D2 -1.94183 0.00002 0.00000 0.00858 0.00858 -1.93325 D3 1.95478 0.00002 0.00000 0.00861 0.00861 1.96339 D4 0.00039 -0.00002 0.00000 -0.00859 -0.00859 -0.00820 D5 1.94187 -0.00002 0.00000 -0.00858 -0.00858 1.93328 D6 -1.95482 -0.00002 0.00000 -0.00861 -0.00861 -1.96343 D7 0.00039 -0.00002 0.00000 -0.00859 -0.00859 -0.00820 D8 1.94187 -0.00002 0.00000 -0.00858 -0.00858 1.93328 D9 -1.95483 -0.00002 0.00000 -0.00861 -0.00861 -1.96343 D10 -0.00039 0.00002 0.00000 0.00859 0.00859 0.00820 D11 -1.94183 0.00002 0.00000 0.00858 0.00858 -1.93324 D12 1.95479 0.00002 0.00000 0.00861 0.00861 1.96340 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.022748 0.001800 NO RMS Displacement 0.009718 0.001200 NO Predicted change in Energy=-1.021170D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.622930 0.461769 0.000040 2 13 0 1.622924 0.461771 -0.000038 3 17 0 -0.000012 0.452349 1.627057 4 17 0 0.000013 0.452347 -1.627068 5 17 0 -2.619788 2.303082 -0.000007 6 17 0 2.619778 2.303087 0.000011 7 35 0 -2.762847 -1.506626 -0.000015 8 35 0 2.762853 -1.506618 0.000015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245853 0.000000 3 Cl 2.298072 2.298140 0.000000 4 Cl 2.298154 2.298076 3.254125 0.000000 5 Cl 2.093838 4.625044 3.596634 3.596652 0.000000 6 Cl 4.625043 2.093840 3.596639 3.596636 5.239566 7 Br 2.274641 4.807242 3.757420 3.757429 3.812394 8 Br 4.807249 2.274642 3.757425 3.757423 6.594441 6 7 8 6 Cl 0.000000 7 Br 6.594435 0.000000 8 Br 3.812391 5.525701 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.622929 0.460385 -0.000040 2 13 0 -1.622924 0.460385 0.000037 3 17 0 0.000012 0.450963 -1.627058 4 17 0 -0.000013 0.450962 1.627067 5 17 0 2.619786 2.301699 0.000006 6 17 0 -2.619779 2.301701 -0.000011 7 35 0 2.762848 -1.508010 0.000015 8 35 0 -2.762853 -1.508005 -0.000015 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5381828 0.2511695 0.1958185 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 825.8934301894 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= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.49D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230353. 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) = -2352.41626680 A.U. after 8 cycles NFock= 8 Conv=0.99D-08 -V/T= 2.0097 1 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=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000005530 -0.000018226 -0.000005056 2 13 -0.000004439 -0.000017911 0.000002987 3 17 0.000002659 0.000011703 0.000002179 4 17 -0.000003600 0.000011788 -0.000000189 5 17 0.000002583 0.000003827 0.000000256 6 17 -0.000002631 0.000003696 -0.000000247 7 35 -0.000005269 0.000002569 0.000000309 8 35 0.000005167 0.000002554 -0.000000240 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018226 RMS 0.000006917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010622 RMS 0.000006117 Search for a local minimum. Step number 2 out of a maximum of 50 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= -1.05D-06 DEPred=-1.02D-06 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 2.98D-02 DXNew= 5.0454D-01 8.9294D-02 Trust test= 1.03D+00 RLast= 2.98D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00223 0.10140 0.11442 0.11442 0.13516 Eigenvalues --- 0.13516 0.13583 0.13583 0.14729 0.14732 Eigenvalues --- 0.14884 0.15711 0.16085 0.16806 0.18101 Eigenvalues --- 0.25003 0.25734 0.25734 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-3.17928414D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.03190 -0.03190 Iteration 1 RMS(Cart)= 0.00040230 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34273 0.00000 0.00000 0.00001 0.00002 4.34274 R2 4.34288 0.00000 0.00000 -0.00003 -0.00003 4.34286 R3 3.95678 0.00000 0.00000 0.00001 0.00001 3.95679 R4 4.29845 0.00000 0.00000 0.00000 0.00000 4.29845 R5 4.34286 0.00000 0.00000 -0.00001 -0.00001 4.34284 R6 4.34273 0.00000 0.00000 0.00001 0.00001 4.34275 R7 3.95678 0.00000 0.00000 0.00001 0.00001 3.95679 R8 4.29845 0.00000 0.00000 0.00000 0.00000 4.29845 A1 1.57332 0.00000 0.00000 0.00001 0.00001 1.57334 A2 1.91754 -0.00001 0.00000 -0.00006 -0.00006 1.91748 A3 1.92877 0.00001 0.00000 0.00006 0.00006 1.92883 A4 1.91750 -0.00001 0.00000 -0.00006 -0.00006 1.91745 A5 1.92873 0.00001 0.00000 0.00007 0.00007 1.92880 A6 2.12047 0.00000 0.00000 -0.00001 -0.00002 2.12046 A7 1.57333 0.00000 0.00000 0.00001 0.00001 1.57334 A8 1.91750 -0.00001 0.00000 -0.00006 -0.00006 1.91745 A9 1.92873 0.00001 0.00000 0.00007 0.00007 1.92880 A10 1.91754 -0.00001 0.00000 -0.00006 -0.00006 1.91748 A11 1.92877 0.00001 0.00000 0.00006 0.00006 1.92883 A12 2.12047 0.00000 0.00000 -0.00001 -0.00001 2.12045 A13 1.56824 0.00000 0.00000 -0.00001 -0.00002 1.56822 A14 1.56823 0.00000 0.00000 -0.00001 -0.00001 1.56822 D1 0.00820 -0.00001 0.00027 -0.00002 0.00025 0.00845 D2 -1.93325 0.00000 0.00027 0.00004 0.00032 -1.93293 D3 1.96339 0.00001 0.00027 0.00006 0.00034 1.96373 D4 -0.00820 0.00001 -0.00027 0.00002 -0.00025 -0.00845 D5 1.93328 0.00000 -0.00027 -0.00005 -0.00032 1.93296 D6 -1.96343 -0.00001 -0.00027 -0.00006 -0.00033 -1.96376 D7 -0.00820 0.00001 -0.00027 0.00002 -0.00025 -0.00845 D8 1.93328 0.00000 -0.00027 -0.00005 -0.00032 1.93296 D9 -1.96343 -0.00001 -0.00027 -0.00006 -0.00033 -1.96376 D10 0.00820 -0.00001 0.00027 -0.00002 0.00025 0.00845 D11 -1.93324 0.00000 0.00027 0.00004 0.00032 -1.93293 D12 1.96340 0.00001 0.00027 0.00006 0.00034 1.96373 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001018 0.001800 YES RMS Displacement 0.000402 0.001200 YES Predicted change in Energy=-4.996188D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.2981 -DE/DX = 0.0 ! ! R2 R(1,4) 2.2982 -DE/DX = 0.0 ! ! R3 R(1,5) 2.0938 -DE/DX = 0.0 ! ! R4 R(1,7) 2.2746 -DE/DX = 0.0 ! ! R5 R(2,3) 2.2981 -DE/DX = 0.0 ! ! R6 R(2,4) 2.2981 -DE/DX = 0.0 ! ! R7 R(2,6) 2.0938 -DE/DX = 0.0 ! ! R8 R(2,8) 2.2746 -DE/DX = 0.0 ! ! A1 A(3,1,4) 90.1447 -DE/DX = 0.0 ! ! A2 A(3,1,5) 109.8672 -DE/DX = 0.0 ! ! A3 A(3,1,7) 110.5106 -DE/DX = 0.0 ! ! A4 A(4,1,5) 109.8648 -DE/DX = 0.0 ! ! A5 A(4,1,7) 110.508 -DE/DX = 0.0 ! ! A6 A(5,1,7) 121.494 -DE/DX = 0.0 ! ! A7 A(3,2,4) 90.145 -DE/DX = 0.0 ! ! A8 A(3,2,6) 109.8647 -DE/DX = 0.0 ! ! A9 A(3,2,8) 110.5083 -DE/DX = 0.0 ! ! A10 A(4,2,6) 109.867 -DE/DX = 0.0 ! ! A11 A(4,2,8) 110.5106 -DE/DX = 0.0 ! ! A12 A(6,2,8) 121.4938 -DE/DX = 0.0 ! ! A13 A(1,3,2) 89.8534 -DE/DX = 0.0 ! ! A14 A(1,4,2) 89.853 -DE/DX = 0.0 ! ! D1 D(4,1,3,2) 0.4698 -DE/DX = 0.0 ! ! D2 D(5,1,3,2) -110.7668 -DE/DX = 0.0 ! ! D3 D(7,1,3,2) 112.4939 -DE/DX = 0.0 ! ! D4 D(3,1,4,2) -0.4698 -DE/DX = 0.0 ! ! D5 D(5,1,4,2) 110.7689 -DE/DX = 0.0 ! ! D6 D(7,1,4,2) -112.4963 -DE/DX = 0.0 ! ! D7 D(4,2,3,1) -0.4698 -DE/DX = 0.0 ! ! D8 D(6,2,3,1) 110.7689 -DE/DX = 0.0 ! ! D9 D(8,2,3,1) -112.4964 -DE/DX = 0.0 ! ! D10 D(3,2,4,1) 0.4698 -DE/DX = 0.0 ! ! D11 D(6,2,4,1) -110.7668 -DE/DX = 0.0 ! ! D12 D(8,2,4,1) 112.4943 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.622930 0.461769 0.000040 2 13 0 1.622924 0.461771 -0.000038 3 17 0 -0.000012 0.452349 1.627057 4 17 0 0.000013 0.452347 -1.627068 5 17 0 -2.619788 2.303082 -0.000007 6 17 0 2.619778 2.303087 0.000011 7 35 0 -2.762847 -1.506626 -0.000015 8 35 0 2.762853 -1.506618 0.000015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245853 0.000000 3 Cl 2.298072 2.298140 0.000000 4 Cl 2.298154 2.298076 3.254125 0.000000 5 Cl 2.093838 4.625044 3.596634 3.596652 0.000000 6 Cl 4.625043 2.093840 3.596639 3.596636 5.239566 7 Br 2.274641 4.807242 3.757420 3.757429 3.812394 8 Br 4.807249 2.274642 3.757425 3.757423 6.594441 6 7 8 6 Cl 0.000000 7 Br 6.594435 0.000000 8 Br 3.812391 5.525701 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.622929 0.460385 -0.000040 2 13 0 -1.622924 0.460385 0.000037 3 17 0 0.000012 0.450963 -1.627058 4 17 0 -0.000013 0.450962 1.627067 5 17 0 2.619786 2.301699 0.000006 6 17 0 -2.619779 2.301701 -0.000011 7 35 0 2.762848 -1.508010 0.000015 8 35 0 -2.762853 -1.508005 -0.000015 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5381828 0.2511695 0.1958185 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.59182-101.59180-101.53727-101.53727 -56.16348 Alpha occ. eigenvalues -- -56.16347 -9.52754 -9.52749 -9.47103 -9.47100 Alpha occ. eigenvalues -- -7.28552 -7.28550 -7.28463 -7.28463 -7.28121 Alpha occ. eigenvalues -- -7.28118 -7.23064 -7.23064 -7.22598 -7.22598 Alpha occ. eigenvalues -- -7.22577 -7.22576 -4.25132 -4.25130 -2.80531 Alpha occ. eigenvalues -- -2.80531 -2.80452 -2.80449 -2.80281 -2.80280 Alpha occ. eigenvalues -- -0.91066 -0.88775 -0.83721 -0.83566 -0.78015 Alpha occ. eigenvalues -- -0.77941 -0.51124 -0.50844 -0.46392 -0.43579 Alpha occ. eigenvalues -- -0.42583 -0.41234 -0.41202 -0.40141 -0.38668 Alpha occ. eigenvalues -- -0.37258 -0.35485 -0.35259 -0.35066 -0.34941 Alpha occ. eigenvalues -- -0.32293 -0.32276 -0.31973 -0.31903 Alpha virt. eigenvalues -- -0.06381 -0.04769 -0.03209 0.01409 0.01955 Alpha virt. eigenvalues -- 0.02803 0.03033 0.05132 0.08362 0.11548 Alpha virt. eigenvalues -- 0.13387 0.14618 0.14934 0.17135 0.18199 Alpha virt. eigenvalues -- 0.19674 0.27899 0.32836 0.33001 0.33491 Alpha virt. eigenvalues -- 0.33674 0.34871 0.37523 0.37704 0.37835 Alpha virt. eigenvalues -- 0.40934 0.43201 0.43772 0.47853 0.47932 Alpha virt. eigenvalues -- 0.50571 0.51286 0.52094 0.53704 0.54159 Alpha virt. eigenvalues -- 0.54399 0.55281 0.55282 0.58692 0.61772 Alpha virt. eigenvalues -- 0.61975 0.63112 0.64141 0.65061 0.65088 Alpha virt. eigenvalues -- 0.66704 0.69185 0.74038 0.79899 0.80705 Alpha virt. eigenvalues -- 0.81573 0.84442 0.84529 0.85541 0.85673 Alpha virt. eigenvalues -- 0.85766 0.86036 0.89707 0.95223 0.95324 Alpha virt. eigenvalues -- 0.97359 0.97543 1.05757 1.06512 1.09203 Alpha virt. eigenvalues -- 1.14467 1.25499 1.25845 19.15949 19.51540 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.289948 -0.043750 0.199082 0.199050 0.420059 -0.004526 2 Al -0.043750 11.289948 0.199053 0.199081 -0.004526 0.420058 3 Cl 0.199082 0.199053 16.884115 -0.050097 -0.018401 -0.018400 4 Cl 0.199050 0.199081 -0.050097 16.884125 -0.018400 -0.018401 5 Cl 0.420059 -0.004526 -0.018401 -0.018400 16.823537 0.000022 6 Cl -0.004526 0.420058 -0.018400 -0.018401 0.000022 16.823539 7 Br 0.449387 -0.002328 -0.018078 -0.018078 -0.017291 -0.000003 8 Br -0.002328 0.449387 -0.018078 -0.018078 -0.000003 -0.017291 7 8 1 Al 0.449387 -0.002328 2 Al -0.002328 0.449387 3 Cl -0.018078 -0.018078 4 Cl -0.018078 -0.018078 5 Cl -0.017291 -0.000003 6 Cl -0.000003 -0.017291 7 Br 6.755266 0.000005 8 Br 0.000005 6.755267 Mulliken charges: 1 1 Al 0.493079 2 Al 0.493076 3 Cl -0.159196 4 Cl -0.159204 5 Cl -0.184997 6 Cl -0.184999 7 Br -0.148880 8 Br -0.148881 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.493079 2 Al 0.493076 3 Cl -0.159196 4 Cl -0.159204 5 Cl -0.184997 6 Cl -0.184999 7 Br -0.148880 8 Br -0.148881 Electronic spatial extent (au): = 2830.7590 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.1691 Z= 0.0000 Tot= 0.1691 Quadrupole moment (field-independent basis, Debye-Ang): XX= -116.8707 YY= -114.5089 ZZ= -102.9073 XY= 0.0000 XZ= -0.0004 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4417 YY= -3.0799 ZZ= 8.5216 XY= 0.0000 XZ= -0.0004 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0002 YYY= -115.0517 ZZZ= -0.0002 XYY= 0.0001 XXY= -37.8061 XXZ= 0.0000 XZZ= 0.0000 YZZ= -32.7142 YYZ= 0.0000 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3098.9688 YYYY= -1427.4004 ZZZZ= -521.2815 XXXY= 0.0001 XXXZ= -0.0018 YYYX= 0.0001 YYYZ= 0.0003 ZZZX= -0.0004 ZZZY= 0.0002 XXYY= -767.8546 XXZZ= -572.9765 YYZZ= -330.3732 XXYZ= 0.0001 YYXZ= 0.0010 ZZXY= 0.0000 N-N= 8.258934301894D+02 E-N=-7.235213137303D+03 KE= 2.329923199903D+03 1\1\GINC-CX1-15-35-1\FOpt\RB3LYP\Gen\Al2Br2Cl4\SCAN-USER-1\03-Mar-2014 \0\\# freq b3lyp/gen geom=connectivity gfinput opt=maxcycle=50 pseudo= read\\Isomer3frequencyagain\\0,1\Al,-1.6229298813,0.4617693384,0.00003 98609\Al,1.622923612,0.4617709204,-0.000038084\Cl,-0.000012088,0.45234 8611,1.6270571753\Cl,0.0000128662,0.4523472937,-1.6270676614\Cl,-2.619 7880177,2.3030823171,-0.0000068697\Cl,2.6197777939,2.3030873327,0.0000 108378\Br,-2.7628474836,-1.5066263601,-0.0000151069\Br,2.7628531985,-1 .5066184533,0.000014848\\Version=ES64L-G09RevD.01\State=1-A\HF=-2352.4 162668\RMSD=9.864e-09\RMSF=6.917e-06\Dipole=-0.0000217,0.0665171,0.000 0161\Quadrupole=-4.045783,-2.2898321,6.3356151,-0.0000339,-0.0003331,0 .0000091\PG=C01 [X(Al2Br2Cl4)]\\@ NATURE GIVES TO EVERY TIME AND SEASON SOME BEAUTY OF ITS OWN. --DICKENS Job cpu time: 0 days 0 hours 1 minutes 34.5 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 3 11:38:06 2014. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------------ #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ChkBas Freq ------------------------------------------------------------------ 1/6=50,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=7,6=2,11=2,14=-4,16=1,17=8,24=10,25=1,30=1,67=1,70=2,71=2,74=-5,82=7,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/6=50,10=4,30=1/3; 99//99; Structure from the checkpoint file: "chk.chk" --------------------- Isomer3frequencyagain --------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. Al,0,-1.6229298813,0.4617693384,0.0000398609 Al,0,1.622923612,0.4617709204,-0.000038084 Cl,0,-0.000012088,0.452348611,1.6270571753 Cl,0,0.0000128662,0.4523472937,-1.6270676614 Cl,0,-2.6197880177,2.3030823171,-0.0000068697 Cl,0,2.6197777939,2.3030873327,0.0000108378 Br,0,-2.7628474836,-1.5066263601,-0.0000151069 Br,0,2.7628531985,-1.5066184533,0.000014848 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.2981 calculate D2E/DX2 analytically ! ! R2 R(1,4) 2.2982 calculate D2E/DX2 analytically ! ! R3 R(1,5) 2.0938 calculate D2E/DX2 analytically ! ! R4 R(1,7) 2.2746 calculate D2E/DX2 analytically ! ! R5 R(2,3) 2.2981 calculate D2E/DX2 analytically ! ! R6 R(2,4) 2.2981 calculate D2E/DX2 analytically ! ! R7 R(2,6) 2.0938 calculate D2E/DX2 analytically ! ! R8 R(2,8) 2.2746 calculate D2E/DX2 analytically ! ! A1 A(3,1,4) 90.1447 calculate D2E/DX2 analytically ! ! A2 A(3,1,5) 109.8672 calculate D2E/DX2 analytically ! ! A3 A(3,1,7) 110.5106 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 109.8648 calculate D2E/DX2 analytically ! ! A5 A(4,1,7) 110.508 calculate D2E/DX2 analytically ! ! A6 A(5,1,7) 121.494 calculate D2E/DX2 analytically ! ! A7 A(3,2,4) 90.145 calculate D2E/DX2 analytically ! ! A8 A(3,2,6) 109.8647 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 110.5083 calculate D2E/DX2 analytically ! ! A10 A(4,2,6) 109.867 calculate D2E/DX2 analytically ! ! A11 A(4,2,8) 110.5106 calculate D2E/DX2 analytically ! ! A12 A(6,2,8) 121.4938 calculate D2E/DX2 analytically ! ! A13 A(1,3,2) 89.8534 calculate D2E/DX2 analytically ! ! A14 A(1,4,2) 89.853 calculate D2E/DX2 analytically ! ! D1 D(4,1,3,2) 0.4698 calculate D2E/DX2 analytically ! ! D2 D(5,1,3,2) -110.7668 calculate D2E/DX2 analytically ! ! D3 D(7,1,3,2) 112.4939 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,2) -0.4698 calculate D2E/DX2 analytically ! ! D5 D(5,1,4,2) 110.7689 calculate D2E/DX2 analytically ! ! D6 D(7,1,4,2) -112.4963 calculate D2E/DX2 analytically ! ! D7 D(4,2,3,1) -0.4698 calculate D2E/DX2 analytically ! ! D8 D(6,2,3,1) 110.7689 calculate D2E/DX2 analytically ! ! D9 D(8,2,3,1) -112.4964 calculate D2E/DX2 analytically ! ! D10 D(3,2,4,1) 0.4698 calculate D2E/DX2 analytically ! ! D11 D(6,2,4,1) -110.7668 calculate D2E/DX2 analytically ! ! D12 D(8,2,4,1) 112.4943 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.622930 0.461769 0.000040 2 13 0 1.622924 0.461771 -0.000038 3 17 0 -0.000012 0.452349 1.627057 4 17 0 0.000013 0.452347 -1.627068 5 17 0 -2.619788 2.303082 -0.000007 6 17 0 2.619778 2.303087 0.000011 7 35 0 -2.762847 -1.506626 -0.000015 8 35 0 2.762853 -1.506618 0.000015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245853 0.000000 3 Cl 2.298072 2.298140 0.000000 4 Cl 2.298154 2.298076 3.254125 0.000000 5 Cl 2.093838 4.625044 3.596634 3.596652 0.000000 6 Cl 4.625043 2.093840 3.596639 3.596636 5.239566 7 Br 2.274641 4.807242 3.757420 3.757429 3.812394 8 Br 4.807249 2.274642 3.757425 3.757423 6.594441 6 7 8 6 Cl 0.000000 7 Br 6.594435 0.000000 8 Br 3.812391 5.525701 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.622929 0.460385 -0.000040 2 13 0 -1.622924 0.460385 0.000037 3 17 0 0.000012 0.450963 -1.627058 4 17 0 -0.000013 0.450962 1.627067 5 17 0 2.619786 2.301699 0.000006 6 17 0 -2.619779 2.301701 -0.000011 7 35 0 2.762848 -1.508010 0.000015 8 35 0 -2.762853 -1.508005 -0.000015 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5381828 0.2511695 0.1958185 Basis read from chk: "chk.chk" (5D, 7F) Pseudo-potential data read from chk file. 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 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 825.8934301894 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= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.49D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=31230353. 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) = -2352.41626680 A.U. after 1 cycles NFock= 1 Conv=0.17D-08 -V/T= 2.0097 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 124 NBasis= 124 NAE= 54 NBE= 54 NFC= 0 NFV= 0 NROrb= 124 NOA= 54 NOB= 54 NVA= 70 NVB= 70 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 6 Len= 172 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=31161987. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 1.40D-14 3.70D-09 XBig12= 1.07D+02 4.48D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 1.40D-14 3.70D-09 XBig12= 1.05D+01 8.32D-01. 24 vectors produced by pass 2 Test12= 1.40D-14 3.70D-09 XBig12= 2.11D-01 1.20D-01. 24 vectors produced by pass 3 Test12= 1.40D-14 3.70D-09 XBig12= 8.52D-03 1.84D-02. 24 vectors produced by pass 4 Test12= 1.40D-14 3.70D-09 XBig12= 2.04D-05 1.09D-03. 23 vectors produced by pass 5 Test12= 1.40D-14 3.70D-09 XBig12= 5.43D-08 7.07D-05. 9 vectors produced by pass 6 Test12= 1.40D-14 3.70D-09 XBig12= 5.74D-11 1.47D-06. 3 vectors produced by pass 7 Test12= 1.40D-14 3.70D-09 XBig12= 1.08D-13 5.30D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 155 with 27 vectors. Isotropic polarizability for W= 0.000000 104.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.59182-101.59180-101.53727-101.53727 -56.16348 Alpha occ. eigenvalues -- -56.16347 -9.52754 -9.52749 -9.47103 -9.47100 Alpha occ. eigenvalues -- -7.28552 -7.28550 -7.28463 -7.28463 -7.28121 Alpha occ. eigenvalues -- -7.28118 -7.23064 -7.23064 -7.22598 -7.22598 Alpha occ. eigenvalues -- -7.22577 -7.22576 -4.25132 -4.25130 -2.80531 Alpha occ. eigenvalues -- -2.80531 -2.80452 -2.80449 -2.80281 -2.80280 Alpha occ. eigenvalues -- -0.91066 -0.88775 -0.83721 -0.83566 -0.78015 Alpha occ. eigenvalues -- -0.77941 -0.51124 -0.50844 -0.46392 -0.43579 Alpha occ. eigenvalues -- -0.42583 -0.41234 -0.41202 -0.40141 -0.38668 Alpha occ. eigenvalues -- -0.37258 -0.35485 -0.35259 -0.35066 -0.34941 Alpha occ. eigenvalues -- -0.32293 -0.32276 -0.31973 -0.31903 Alpha virt. eigenvalues -- -0.06381 -0.04769 -0.03209 0.01409 0.01955 Alpha virt. eigenvalues -- 0.02803 0.03033 0.05132 0.08362 0.11548 Alpha virt. eigenvalues -- 0.13387 0.14618 0.14934 0.17135 0.18199 Alpha virt. eigenvalues -- 0.19674 0.27899 0.32836 0.33001 0.33491 Alpha virt. eigenvalues -- 0.33674 0.34871 0.37523 0.37704 0.37835 Alpha virt. eigenvalues -- 0.40934 0.43201 0.43772 0.47853 0.47932 Alpha virt. eigenvalues -- 0.50571 0.51286 0.52094 0.53704 0.54159 Alpha virt. eigenvalues -- 0.54399 0.55281 0.55282 0.58692 0.61772 Alpha virt. eigenvalues -- 0.61975 0.63112 0.64141 0.65061 0.65088 Alpha virt. eigenvalues -- 0.66704 0.69185 0.74038 0.79899 0.80705 Alpha virt. eigenvalues -- 0.81573 0.84442 0.84529 0.85541 0.85673 Alpha virt. eigenvalues -- 0.85766 0.86036 0.89707 0.95223 0.95324 Alpha virt. eigenvalues -- 0.97359 0.97543 1.05757 1.06512 1.09203 Alpha virt. eigenvalues -- 1.14467 1.25499 1.25845 19.15949 19.51540 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.289947 -0.043750 0.199082 0.199050 0.420059 -0.004526 2 Al -0.043750 11.289948 0.199053 0.199081 -0.004526 0.420058 3 Cl 0.199082 0.199053 16.884115 -0.050097 -0.018401 -0.018400 4 Cl 0.199050 0.199081 -0.050097 16.884125 -0.018400 -0.018401 5 Cl 0.420059 -0.004526 -0.018401 -0.018400 16.823537 0.000022 6 Cl -0.004526 0.420058 -0.018400 -0.018401 0.000022 16.823539 7 Br 0.449387 -0.002328 -0.018078 -0.018078 -0.017291 -0.000003 8 Br -0.002328 0.449387 -0.018078 -0.018078 -0.000003 -0.017291 7 8 1 Al 0.449387 -0.002328 2 Al -0.002328 0.449387 3 Cl -0.018078 -0.018078 4 Cl -0.018078 -0.018078 5 Cl -0.017291 -0.000003 6 Cl -0.000003 -0.017291 7 Br 6.755266 0.000005 8 Br 0.000005 6.755267 Mulliken charges: 1 1 Al 0.493079 2 Al 0.493076 3 Cl -0.159196 4 Cl -0.159204 5 Cl -0.184997 6 Cl -0.184999 7 Br -0.148880 8 Br -0.148881 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.493079 2 Al 0.493076 3 Cl -0.159196 4 Cl -0.159204 5 Cl -0.184997 6 Cl -0.184999 7 Br -0.148880 8 Br -0.148881 APT charges: 1 1 Al 1.822878 2 Al 1.822877 3 Cl -0.722475 4 Cl -0.722477 5 Cl -0.584114 6 Cl -0.584115 7 Br -0.516286 8 Br -0.516287 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Al 1.822878 2 Al 1.822877 3 Cl -0.722475 4 Cl -0.722477 5 Cl -0.584114 6 Cl -0.584115 7 Br -0.516286 8 Br -0.516287 Electronic spatial extent (au): = 2830.7590 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.1691 Z= 0.0000 Tot= 0.1691 Quadrupole moment (field-independent basis, Debye-Ang): XX= -116.8707 YY= -114.5089 ZZ= -102.9073 XY= 0.0000 XZ= -0.0004 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4417 YY= -3.0799 ZZ= 8.5216 XY= 0.0000 XZ= -0.0004 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0002 YYY= -115.0517 ZZZ= -0.0002 XYY= 0.0001 XXY= -37.8061 XXZ= 0.0000 XZZ= 0.0000 YZZ= -32.7142 YYZ= 0.0000 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3098.9688 YYYY= -1427.4005 ZZZZ= -521.2815 XXXY= 0.0001 XXXZ= -0.0018 YYYX= 0.0001 YYYZ= 0.0003 ZZZX= -0.0004 ZZZY= 0.0002 XXYY= -767.8546 XXZZ= -572.9765 YYZZ= -330.3732 XXYZ= 0.0001 YYXZ= 0.0010 ZZXY= 0.0000 N-N= 8.258934301894D+02 E-N=-7.235213136114D+03 KE= 2.329923200031D+03 Exact polarizability: 117.718 0.000 118.543 0.001 0.000 78.134 Approx polarizability: 143.340 0.000 171.540 0.001 0.000 110.999 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -4.2535 -2.3935 -0.0021 -0.0020 -0.0007 1.2837 Low frequencies --- 17.1621 50.9093 78.5490 Diagonal vibrational polarizability: 98.5896604 73.7470909 41.1609797 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 17.1621 50.9093 78.5490 Red. masses -- 51.7018 43.3031 42.3572 Frc consts -- 0.0090 0.0661 0.1540 IR Inten -- 0.4373 0.0000 0.0227 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 -0.09 0.00 0.00 0.00 0.12 0.13 -0.03 0.00 2 13 0.00 -0.09 0.00 0.00 0.00 -0.12 -0.13 -0.03 0.00 3 17 0.00 -0.39 0.00 0.12 0.00 0.00 0.00 0.15 0.08 4 17 0.00 -0.39 0.00 -0.12 0.00 0.00 0.00 0.15 -0.08 5 17 -0.37 0.11 0.00 0.00 0.00 0.61 0.55 -0.25 0.00 6 17 0.37 0.11 0.00 0.00 0.00 -0.61 -0.55 -0.25 0.00 7 35 0.41 0.15 0.00 0.00 0.00 -0.31 0.29 0.06 0.00 8 35 -0.41 0.15 0.00 0.00 0.00 0.31 -0.29 0.06 0.00 4 5 6 A A A Frequencies -- 98.9636 103.1825 120.5182 Red. masses -- 41.9960 37.9302 38.6301 Frc consts -- 0.2423 0.2379 0.3306 IR Inten -- 0.1738 2.7493 12.9166 Atom AN X Y Z X Y Z X Y Z 1 13 0.15 0.36 0.00 0.00 0.00 -0.25 -0.28 -0.01 0.00 2 13 0.15 -0.36 0.00 0.00 0.00 -0.25 -0.28 0.01 0.00 3 17 0.17 0.00 0.00 0.00 0.54 -0.32 -0.29 0.00 0.00 4 17 0.17 0.00 0.00 0.00 -0.54 -0.32 -0.29 0.00 0.00 5 17 0.38 0.25 0.00 0.00 0.00 0.03 0.37 -0.38 0.00 6 17 0.38 -0.25 0.00 0.00 0.00 0.03 0.37 0.38 0.00 7 35 -0.30 0.15 0.00 0.00 0.00 0.21 0.06 0.23 0.00 8 35 -0.30 -0.15 0.00 0.00 0.00 0.21 0.06 -0.23 0.00 7 8 9 A A A Frequencies -- 122.6558 156.7601 158.4402 Red. masses -- 34.1950 31.3212 41.2673 Frc consts -- 0.3031 0.4535 0.6104 IR Inten -- 5.9922 0.0000 5.1450 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.00 0.25 0.00 0.00 0.53 0.06 -0.15 0.00 2 13 0.00 0.00 0.25 0.00 0.00 -0.53 -0.06 -0.15 0.00 3 17 0.00 0.36 0.35 0.38 0.00 0.00 0.00 0.55 0.02 4 17 0.00 -0.36 0.35 -0.38 0.00 0.00 0.00 0.55 -0.02 5 17 0.00 0.00 -0.43 0.00 0.00 -0.26 -0.30 0.05 0.00 6 17 0.00 0.00 -0.43 0.00 0.00 0.26 0.30 0.05 0.00 7 35 0.00 0.00 -0.05 0.00 0.00 -0.09 0.17 -0.21 0.00 8 35 0.00 0.00 -0.05 0.00 0.00 0.09 -0.17 -0.21 0.00 10 11 12 A A A Frequencies -- 193.9273 263.9086 278.8984 Red. masses -- 35.0490 31.0094 38.2999 Frc consts -- 0.7766 1.2725 1.7553 IR Inten -- 1.5822 0.0000 25.4467 Atom AN X Y Z X Y Z X Y Z 1 13 0.39 0.18 0.00 0.00 0.00 -0.50 -0.10 -0.18 0.00 2 13 -0.39 0.18 0.00 0.00 0.00 0.50 -0.10 0.18 0.00 3 17 0.00 -0.14 0.27 0.50 0.00 0.00 0.52 0.00 0.00 4 17 0.00 -0.14 -0.27 -0.50 0.00 0.00 0.52 0.00 0.00 5 17 0.14 0.42 0.00 0.00 0.00 -0.04 -0.20 -0.32 0.00 6 17 -0.14 0.42 0.00 0.00 0.00 0.04 -0.20 0.32 0.00 7 35 0.02 -0.18 0.00 0.00 0.00 -0.01 -0.11 0.19 0.00 8 35 -0.02 -0.18 0.00 0.00 0.00 0.01 -0.11 -0.19 0.00 13 14 15 A A A Frequencies -- 308.6926 413.2174 419.9846 Red. masses -- 36.3720 29.3582 30.2077 Frc consts -- 2.0421 2.9535 3.1393 IR Inten -- 2.2103 149.0634 410.9469 Atom AN X Y Z X Y Z X Y Z 1 13 0.05 -0.13 0.00 0.00 0.00 0.59 0.60 -0.22 0.00 2 13 -0.05 -0.13 0.00 0.00 0.00 0.59 0.60 0.22 0.00 3 17 0.00 0.04 0.63 0.00 0.00 -0.38 -0.21 0.00 0.00 4 17 0.00 0.04 -0.63 0.00 0.00 -0.38 -0.21 0.00 0.00 5 17 -0.15 -0.20 0.00 0.00 0.00 -0.04 -0.09 -0.12 0.00 6 17 0.15 -0.20 0.00 0.00 0.00 -0.04 -0.09 0.12 0.00 7 35 -0.07 0.12 0.00 0.00 0.00 -0.02 -0.08 0.12 0.00 8 35 0.07 0.12 0.00 0.00 0.00 -0.02 -0.08 -0.12 0.00 16 17 18 A A A Frequencies -- 461.1872 570.2866 582.3147 Red. masses -- 29.5959 29.4403 29.3166 Frc consts -- 3.7088 5.6413 5.8571 IR Inten -- 34.6663 32.3657 277.6535 Atom AN X Y Z X Y Z X Y Z 1 13 0.61 -0.25 0.00 0.15 0.59 0.00 0.19 0.58 0.00 2 13 -0.61 -0.25 0.00 0.15 -0.59 0.00 -0.19 0.58 0.00 3 17 0.00 0.02 -0.19 -0.01 0.00 0.00 0.00 -0.02 -0.03 4 17 0.00 0.02 0.19 -0.01 0.00 0.00 0.00 -0.02 0.03 5 17 -0.07 -0.08 0.00 -0.17 -0.31 0.00 -0.16 -0.31 0.00 6 17 0.07 -0.08 0.00 -0.17 0.31 0.00 0.16 -0.31 0.00 7 35 -0.07 0.11 0.00 0.03 -0.06 0.00 0.02 -0.05 0.00 8 35 0.07 0.11 0.00 0.03 0.06 0.00 -0.02 -0.05 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 13 and mass 26.98154 Atom 2 has atomic number 13 and mass 26.98154 Atom 3 has atomic number 17 and mass 34.96885 Atom 4 has atomic number 17 and mass 34.96885 Atom 5 has atomic number 17 and mass 34.96885 Atom 6 has atomic number 17 and mass 34.96885 Atom 7 has atomic number 35 and mass 78.91834 Atom 8 has atomic number 35 and mass 78.91834 Molecular mass: 351.67517 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 3353.398157185.351579216.39630 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02583 0.01205 0.00940 Rotational constants (GHZ): 0.53818 0.25117 0.19582 Zero-point vibrational energy 26315.2 (Joules/Mol) 6.28948 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 24.69 73.25 113.01 142.39 148.46 (Kelvin) 173.40 176.47 225.54 227.96 279.02 379.71 401.27 444.14 594.53 604.26 663.54 820.51 837.82 Zero-point correction= 0.010023 (Hartree/Particle) Thermal correction to Energy= 0.022567 Thermal correction to Enthalpy= 0.023511 Thermal correction to Gibbs Free Energy= -0.034141 Sum of electronic and zero-point Energies= -2352.406244 Sum of electronic and thermal Energies= -2352.393700 Sum of electronic and thermal Enthalpies= -2352.392755 Sum of electronic and thermal Free Energies= -2352.450408 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.161 36.762 121.340 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 33.762 Vibrational 12.384 30.801 44.112 Vibration 1 0.593 1.986 6.938 Vibration 2 0.595 1.977 4.782 Vibration 3 0.600 1.964 3.927 Vibration 4 0.604 1.950 3.475 Vibration 5 0.605 1.947 3.393 Vibration 6 0.609 1.932 3.092 Vibration 7 0.610 1.930 3.058 Vibration 8 0.620 1.895 2.589 Vibration 9 0.621 1.893 2.568 Vibration 10 0.635 1.848 2.190 Vibration 11 0.670 1.739 1.636 Vibration 12 0.679 1.713 1.540 Vibration 13 0.698 1.657 1.369 Vibration 14 0.777 1.442 0.915 Vibration 15 0.783 1.427 0.892 Vibration 16 0.819 1.336 0.763 Vibration 17 0.926 1.096 0.504 Vibration 18 0.939 1.070 0.481 Q Log10(Q) Ln(Q) Total Bot 0.505722D+16 15.703912 36.159594 Total V=0 0.206125D+21 20.314131 46.775014 Vib (Bot) 0.365722D+01 0.563151 1.296703 Vib (Bot) 1 0.120711D+02 1.081747 2.490816 Vib (Bot) 2 0.406026D+01 0.608553 1.401246 Vib (Bot) 3 0.262243D+01 0.418704 0.964103 Vib (Bot) 4 0.207418D+01 0.316847 0.729568 Vib (Bot) 5 0.198774D+01 0.298359 0.686996 Vib (Bot) 6 0.169545D+01 0.229286 0.527950 Vib (Bot) 7 0.166507D+01 0.221432 0.509867 Vib (Bot) 8 0.129092D+01 0.110900 0.255356 Vib (Bot) 9 0.127658D+01 0.106049 0.244187 Vib (Bot) 10 0.103055D+01 0.013069 0.030093 Vib (Bot) 11 0.734558D+00 -0.133974 -0.308487 Vib (Bot) 12 0.689761D+00 -0.161301 -0.371409 Vib (Bot) 13 0.613025D+00 -0.212522 -0.489350 Vib (Bot) 14 0.427125D+00 -0.369445 -0.850679 Vib (Bot) 15 0.418090D+00 -0.378730 -0.872058 Vib (Bot) 16 0.368443D+00 -0.433630 -0.998470 Vib (Bot) 17 0.269797D+00 -0.568962 -1.310084 Vib (Bot) 18 0.261077D+00 -0.583232 -1.342941 Vib (V=0) 0.149063D+06 5.173369 11.912123 Vib (V=0) 1 0.125815D+02 1.099731 2.532225 Vib (V=0) 2 0.459093D+01 0.661900 1.524082 Vib (V=0) 3 0.316967D+01 0.501015 1.153629 Vib (V=0) 4 0.263360D+01 0.420549 0.968351 Vib (V=0) 5 0.254966D+01 0.406482 0.935959 Vib (V=0) 6 0.226764D+01 0.355575 0.818741 Vib (V=0) 7 0.223852D+01 0.349961 0.805816 Vib (V=0) 8 0.188437D+01 0.275166 0.633593 Vib (V=0) 9 0.187101D+01 0.272076 0.626478 Vib (V=0) 10 0.164544D+01 0.216282 0.498008 Vib (V=0) 11 0.138858D+01 0.142571 0.328282 Vib (V=0) 12 0.135192D+01 0.130952 0.301527 Vib (V=0) 13 0.129107D+01 0.110951 0.255475 Vib (V=0) 14 0.115760D+01 0.063558 0.146347 Vib (V=0) 15 0.115177D+01 0.061364 0.141297 Vib (V=0) 16 0.112109D+01 0.049640 0.114299 Vib (V=0) 17 0.106815D+01 0.028631 0.065925 Vib (V=0) 18 0.106406D+01 0.026965 0.062090 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.533450D+07 6.727094 15.489705 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000005532 -0.000018195 -0.000005057 2 13 -0.000004442 -0.000017879 0.000002987 3 17 0.000002659 0.000011698 0.000002173 4 17 -0.000003600 0.000011783 -0.000000182 5 17 0.000002589 0.000003813 0.000000256 6 17 -0.000002637 0.000003682 -0.000000247 7 35 -0.000005275 0.000002557 0.000000309 8 35 0.000005173 0.000002541 -0.000000240 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018195 RMS 0.000006909 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000010620 RMS 0.000006115 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00222 0.02958 0.03577 0.03760 0.03915 Eigenvalues --- 0.04872 0.05746 0.06610 0.07436 0.07560 Eigenvalues --- 0.08564 0.09017 0.09160 0.12514 0.13822 Eigenvalues --- 0.14020 0.17407 0.17656 Angle between quadratic step and forces= 61.34 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00054751 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34273 0.00000 0.00000 0.00006 0.00006 4.34279 R2 4.34288 0.00000 0.00000 -0.00009 -0.00009 4.34279 R3 3.95678 0.00000 0.00000 0.00004 0.00004 3.95682 R4 4.29845 0.00000 0.00000 -0.00002 -0.00002 4.29843 R5 4.34286 0.00000 0.00000 -0.00007 -0.00007 4.34279 R6 4.34273 0.00000 0.00000 0.00005 0.00005 4.34279 R7 3.95678 0.00000 0.00000 0.00003 0.00003 3.95682 R8 4.29845 0.00000 0.00000 -0.00002 -0.00002 4.29843 A1 1.57332 0.00000 0.00000 0.00003 0.00003 1.57335 A2 1.91754 -0.00001 0.00000 -0.00017 -0.00017 1.91738 A3 1.92877 0.00001 0.00000 0.00014 0.00014 1.92892 A4 1.91750 -0.00001 0.00000 -0.00013 -0.00013 1.91738 A5 1.92873 0.00001 0.00000 0.00019 0.00019 1.92892 A6 2.12047 0.00000 0.00000 -0.00004 -0.00004 2.12043 A7 1.57333 0.00000 0.00000 0.00002 0.00002 1.57335 A8 1.91750 -0.00001 0.00000 -0.00013 -0.00013 1.91738 A9 1.92873 0.00001 0.00000 0.00018 0.00018 1.92892 A10 1.91754 -0.00001 0.00000 -0.00017 -0.00017 1.91738 A11 1.92877 0.00001 0.00000 0.00014 0.00014 1.92892 A12 2.12047 0.00000 0.00000 -0.00004 -0.00004 2.12043 A13 1.56824 0.00000 0.00000 -0.00003 -0.00003 1.56821 A14 1.56823 0.00000 0.00000 -0.00002 -0.00002 1.56821 D1 0.00820 -0.00001 0.00000 0.00022 0.00022 0.00842 D2 -1.93325 0.00000 0.00000 0.00037 0.00037 -1.93288 D3 1.96339 0.00001 0.00000 0.00045 0.00045 1.96384 D4 -0.00820 0.00001 0.00000 -0.00022 -0.00022 -0.00842 D5 1.93328 0.00000 0.00000 -0.00040 -0.00040 1.93288 D6 -1.96343 -0.00001 0.00000 -0.00041 -0.00041 -1.96384 D7 -0.00820 0.00001 0.00000 -0.00022 -0.00022 -0.00842 D8 1.93328 0.00000 0.00000 -0.00040 -0.00040 1.93288 D9 -1.96343 -0.00001 0.00000 -0.00041 -0.00041 -1.96384 D10 0.00820 -0.00001 0.00000 0.00022 0.00022 0.00842 D11 -1.93324 0.00000 0.00000 0.00037 0.00037 -1.93288 D12 1.96340 0.00001 0.00000 0.00044 0.00044 1.96384 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001466 0.001800 YES RMS Displacement 0.000548 0.001200 YES Predicted change in Energy=-1.125435D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.2981 -DE/DX = 0.0 ! ! R2 R(1,4) 2.2982 -DE/DX = 0.0 ! ! R3 R(1,5) 2.0938 -DE/DX = 0.0 ! ! R4 R(1,7) 2.2746 -DE/DX = 0.0 ! ! R5 R(2,3) 2.2981 -DE/DX = 0.0 ! ! R6 R(2,4) 2.2981 -DE/DX = 0.0 ! ! R7 R(2,6) 2.0938 -DE/DX = 0.0 ! ! R8 R(2,8) 2.2746 -DE/DX = 0.0 ! ! A1 A(3,1,4) 90.1447 -DE/DX = 0.0 ! ! A2 A(3,1,5) 109.8672 -DE/DX = 0.0 ! ! A3 A(3,1,7) 110.5106 -DE/DX = 0.0 ! ! A4 A(4,1,5) 109.8648 -DE/DX = 0.0 ! ! A5 A(4,1,7) 110.508 -DE/DX = 0.0 ! ! A6 A(5,1,7) 121.494 -DE/DX = 0.0 ! ! A7 A(3,2,4) 90.145 -DE/DX = 0.0 ! ! A8 A(3,2,6) 109.8647 -DE/DX = 0.0 ! ! A9 A(3,2,8) 110.5083 -DE/DX = 0.0 ! ! A10 A(4,2,6) 109.867 -DE/DX = 0.0 ! ! A11 A(4,2,8) 110.5106 -DE/DX = 0.0 ! ! A12 A(6,2,8) 121.4938 -DE/DX = 0.0 ! ! A13 A(1,3,2) 89.8534 -DE/DX = 0.0 ! ! A14 A(1,4,2) 89.853 -DE/DX = 0.0 ! ! D1 D(4,1,3,2) 0.4698 -DE/DX = 0.0 ! ! D2 D(5,1,3,2) -110.7668 -DE/DX = 0.0 ! ! D3 D(7,1,3,2) 112.4939 -DE/DX = 0.0 ! ! D4 D(3,1,4,2) -0.4698 -DE/DX = 0.0 ! ! D5 D(5,1,4,2) 110.7689 -DE/DX = 0.0 ! ! D6 D(7,1,4,2) -112.4963 -DE/DX = 0.0 ! ! D7 D(4,2,3,1) -0.4698 -DE/DX = 0.0 ! ! D8 D(6,2,3,1) 110.7689 -DE/DX = 0.0 ! ! D9 D(8,2,3,1) -112.4964 -DE/DX = 0.0 ! ! D10 D(3,2,4,1) 0.4698 -DE/DX = 0.0 ! ! D11 D(6,2,4,1) -110.7668 -DE/DX = 0.0 ! ! D12 D(8,2,4,1) 112.4943 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-15-35-1\Freq\RB3LYP\Gen\Al2Br2Cl4\SCAN-USER-1\03-Mar-2014 \0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ChkBas Freq \\Isomer3frequencyagain\\0,1\Al,-1.6229298813,0.4617693384,0.000039860 9\Al,1.622923612,0.4617709204,-0.000038084\Cl,-0.000012088,0.452348611 ,1.6270571753\Cl,0.0000128662,0.4523472937,-1.6270676614\Cl,-2.6197880 177,2.3030823171,-0.0000068697\Cl,2.6197777939,2.3030873327,0.00001083 78\Br,-2.7628474836,-1.5066263601,-0.0000151069\Br,2.7628531985,-1.506 6184533,0.000014848\\Version=ES64L-G09RevD.01\State=1-A\HF=-2352.41626 68\RMSD=1.665e-09\RMSF=6.909e-06\ZeroPoint=0.0100229\Thermal=0.0225672 \Dipole=-0.0000217,0.0665173,0.0000161\DipoleDeriv=2.2747957,0.0186296 ,0.000005,0.0289261,1.8901986,0.0000024,0.0000059,-0.0000006,1.3036407 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File lengths (MBytes): RWF= 25 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 3 11:38:39 2014.