Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/101192/Gau-6692.inp" -scrdir="/home/scan-user-1/run/101192/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 6693. 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 21-Oct-2014 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.8134961.cx1b/rwf ------------------------------------------------------ # freq b3lyp/gen geom=connectivity pseudo=read gfinput ------------------------------------------------------ 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=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; 1/10=4,30=1/3; 99//99; --------------------------------------------------------- Al2Cl4Br6 Dimer with trans Bromines Frequency Calculation --------------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al -0.60947 1.50406 0. Al 0.60947 -1.50406 0. Cl -2.68891 1.74857 0. Cl 2.68891 -1.74857 0. Br 0.79724 3.29157 0. Br -0.79724 -3.29157 0. Cl 0. 0. 1.62732 Cl 0. 0. -1.62732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. 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 -0.609468 1.504064 0.000000 2 13 0 0.609468 -1.504064 0.000000 3 17 0 -2.688906 1.748571 0.000000 4 17 0 2.688906 -1.748571 0.000000 5 35 0 0.797244 3.291569 0.000000 6 35 0 -0.797244 -3.291569 0.000000 7 17 0 0.000000 0.000000 1.627322 8 17 0 0.000000 0.000000 -1.627322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245710 0.000000 3 Cl 2.093764 4.632376 0.000000 4 Cl 4.632376 2.093764 6.414895 0.000000 5 Br 2.274646 4.799307 3.812360 5.383437 0.000000 6 Br 4.799307 2.274646 5.383437 3.812360 6.773485 7 Cl 2.298224 2.298224 3.596651 3.596651 3.757420 8 Cl 2.298224 2.298224 3.596651 3.596651 3.757420 6 7 8 6 Br 0.000000 7 Cl 3.757420 0.000000 8 Cl 3.757420 3.254644 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2H[C2(Cl.Cl),SGH(Al2Br2Cl2)] Deg. of freedom 6 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.622855 0.000000 2 13 0 0.000000 -1.622855 0.000000 3 17 0 -1.835400 2.630404 0.000000 4 17 0 1.835400 -2.630404 0.000000 5 35 0 1.975045 2.751222 0.000000 6 35 0 -1.975045 -2.751222 0.000000 7 17 0 0.000000 0.000000 1.627322 8 17 0 0.000000 0.000000 -1.627322 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6236701 0.2264147 0.1891381 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 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 6 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 7 17 No pseudopotential on this center. 8 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 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 **** 6 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 8 0 S 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 45 symmetry adapted cartesian basis functions of AG symmetry. There are 20 symmetry adapted cartesian basis functions of BG symmetry. There are 23 symmetry adapted cartesian basis functions of AU symmetry. There are 42 symmetry adapted cartesian basis functions of BU symmetry. There are 42 symmetry adapted basis functions of AG symmetry. There are 20 symmetry adapted basis functions of BG symmetry. There are 22 symmetry adapted basis functions of AU symmetry. There are 40 symmetry adapted basis functions of BU symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 823.9179418539 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.62D-03 NBF= 42 20 22 40 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 42 20 22 40 ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (AG) (BU) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (BG) (BU) (AG) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (BU) (BG) (AU) (AG) (BU) (AU) (AG) (BU) (AG) (BU) (AG) (AG) (BG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (AU) (BU) (AU) (BG) (AG) (BG) (BU) Virtual (AG) (BU) (AU) (BU) (AG) (BU) (BG) (AG) (AG) (BU) (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BG) (AG) (BU) (AU) (AU) (BG) (AG) (BU) (BG) (AU) (BU) (AG) (AG) (BG) (AU) (BU) (BG) (BU) (AU) (BG) (AG) (BU) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (AU) (BG) (AG) (BU) (AU) (BG) (AU) (AG) (BU) (AG) (BG) (AU) (AG) (BU) (BU) (AG) (AU) (BG) (AG) (BU) (BU) (AG) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=37730252. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41628808 A.U. after 12 cycles NFock= 12 Conv=0.45D-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 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. 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 symmetry-blocked form, NReq=37662158. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 15. 15 vectors produced by pass 0 Test12= 2.52D-14 6.67D-09 XBig12= 1.07D+02 4.40D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 2.52D-14 6.67D-09 XBig12= 1.07D+01 8.65D-01. 15 vectors produced by pass 2 Test12= 2.52D-14 6.67D-09 XBig12= 3.46D-01 1.69D-01. 15 vectors produced by pass 3 Test12= 2.52D-14 6.67D-09 XBig12= 1.51D-02 2.43D-02. 15 vectors produced by pass 4 Test12= 2.52D-14 6.67D-09 XBig12= 6.62D-05 1.88D-03. 15 vectors produced by pass 5 Test12= 2.52D-14 6.67D-09 XBig12= 2.48D-07 1.27D-04. 9 vectors produced by pass 6 Test12= 2.52D-14 6.67D-09 XBig12= 5.38D-10 4.02D-06. 3 vectors produced by pass 7 Test12= 2.52D-14 6.67D-09 XBig12= 1.62D-12 1.79D-07. 2 vectors produced by pass 8 Test12= 2.52D-14 6.67D-09 XBig12= 4.47D-15 1.25D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 104 with 15 vectors. Isotropic polarizability for W= 0.000000 104.87 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 (AG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (AG) (BU) (BU) (BG) (AU) (AG) (BU) (BG) (BU) (AG) (BG) (AU) (BU) (AG) (AG) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (BG) (BU) (AG) (AU) (BU) (BG) (AG) (BU) (AU) (AG) (BU) (BG) (AU) (BG) (AG) (BU) Virtual (AG) (BU) (AU) (BU) (AG) (BG) (BU) (AG) (AG) (BG) (BU) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (BG) (AG) (AU) (AG) (BU) (BG) (AU) (AG) (BU) (BG) (AU) (BU) (AG) (AG) (AU) (BG) (BU) (BU) (AU) (BG) (BG) (AG) (AU) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (AU) (BG) (AU) (AG) (AG) (BU) (AU) (BG) (BU) (AG) (BG) (AU) (AG) (BU) (BU) (AG) (AU) (BG) (AG) (BU) (BU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -101.59182-101.59180-101.53725-101.53724 -56.16348 Alpha occ. eigenvalues -- -56.16346 -9.52755 -9.52749 -9.47101 -9.47099 Alpha occ. eigenvalues -- -7.28552 -7.28550 -7.28464 -7.28463 -7.28121 Alpha occ. eigenvalues -- -7.28118 -7.23063 -7.23063 -7.22597 -7.22596 Alpha occ. eigenvalues -- -7.22575 -7.22575 -4.25132 -4.25130 -2.80530 Alpha occ. eigenvalues -- -2.80530 -2.80451 -2.80448 -2.80281 -2.80280 Alpha occ. eigenvalues -- -0.91064 -0.88774 -0.83730 -0.83556 -0.78030 Alpha occ. eigenvalues -- -0.77929 -0.51122 -0.50844 -0.46391 -0.43350 Alpha occ. eigenvalues -- -0.42999 -0.41234 -0.40894 -0.40140 -0.38860 Alpha occ. eigenvalues -- -0.37179 -0.35666 -0.35273 -0.34934 -0.34827 Alpha occ. eigenvalues -- -0.32583 -0.32052 -0.32036 -0.31844 Alpha virt. eigenvalues -- -0.06386 -0.04770 -0.03208 0.01408 0.01977 Alpha virt. eigenvalues -- 0.02803 0.03039 0.05051 0.08433 0.11546 Alpha virt. eigenvalues -- 0.13244 0.14619 0.15185 0.16963 0.18324 Alpha virt. eigenvalues -- 0.19613 0.27904 0.32942 0.33018 0.33246 Alpha virt. eigenvalues -- 0.33676 0.35196 0.37260 0.37424 0.37832 Alpha virt. eigenvalues -- 0.41237 0.43371 0.44139 0.47422 0.47873 Alpha virt. eigenvalues -- 0.49366 0.52524 0.53263 0.53311 0.53583 Alpha virt. eigenvalues -- 0.54348 0.55208 0.55378 0.58850 0.61791 Alpha virt. eigenvalues -- 0.61937 0.63468 0.63955 0.64572 0.64678 Alpha virt. eigenvalues -- 0.67036 0.68870 0.74319 0.79837 0.80542 Alpha virt. eigenvalues -- 0.81852 0.84460 0.84681 0.84805 0.85496 Alpha virt. eigenvalues -- 0.85649 0.86737 0.89811 0.95094 0.95464 Alpha virt. eigenvalues -- 0.96892 0.97992 1.05154 1.06563 1.09198 Alpha virt. eigenvalues -- 1.14460 1.25521 1.25843 19.29825 19.41009 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.291041 -0.044110 0.419896 -0.004644 0.448338 -0.001683 2 Al -0.044110 11.291041 -0.004644 0.419896 -0.001683 0.448338 3 Cl 0.419896 -0.004644 16.822939 -0.000003 -0.017327 0.000002 4 Cl -0.004644 0.419896 -0.000003 16.822939 0.000002 -0.017327 5 Br 0.448338 -0.001683 -0.017327 0.000002 6.756540 -0.000003 6 Br -0.001683 0.448338 0.000002 -0.017327 -0.000003 6.756540 7 Cl 0.199146 0.199146 -0.018491 -0.018491 -0.018014 -0.018014 8 Cl 0.199146 0.199146 -0.018491 -0.018491 -0.018014 -0.018014 7 8 1 Al 0.199146 0.199146 2 Al 0.199146 0.199146 3 Cl -0.018491 -0.018491 4 Cl -0.018491 -0.018491 5 Br -0.018014 -0.018014 6 Br -0.018014 -0.018014 7 Cl 16.883900 -0.050033 8 Cl -0.050033 16.883900 Mulliken charges: 1 1 Al 0.492869 2 Al 0.492869 3 Cl -0.183881 4 Cl -0.183881 5 Br -0.149840 6 Br -0.149840 7 Cl -0.159149 8 Cl -0.159149 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.492869 2 Al 0.492869 3 Cl -0.183881 4 Cl -0.183881 5 Br -0.149840 6 Br -0.149840 7 Cl -0.159149 8 Cl -0.159149 APT charges: 1 1 Al 1.822775 2 Al 1.822775 3 Cl -0.580800 4 Cl -0.580800 5 Br -0.519521 6 Br -0.519521 7 Cl -0.722455 8 Cl -0.722455 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Al 1.822775 2 Al 1.822775 3 Cl -0.580800 4 Cl -0.580800 5 Br -0.519521 6 Br -0.519521 7 Cl -0.722455 8 Cl -0.722455 Electronic spatial extent (au): = 2637.2501 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -114.6714 YY= -116.8651 ZZ= -102.9075 XY= -0.5921 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1900 YY= -5.3838 ZZ= 8.5738 XY= -0.5921 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1362.6752 YYYY= -3095.5162 ZZZZ= -521.4085 XXXY= -130.7406 XXXZ= 0.0000 YYYX= -137.6335 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -757.5950 XXZZ= -322.3435 YYZZ= -572.4246 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -45.7021 N-N= 8.239179418539D+02 E-N=-7.231263494867D+03 KE= 2.329924219619D+03 Symmetry AG KE= 1.006872175400D+03 Symmetry BG KE= 1.577372587996D+02 Symmetry AU KE= 4.362804994548D+02 Symmetry BU KE= 7.290342859638D+02 Exact polarizability: 118.839 9.470 117.588 0.000 0.000 78.172 Approx polarizability: 171.712 13.464 143.184 0.000 0.000 111.059 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -3.9151 -2.1617 -0.0029 -0.0022 0.0019 1.0825 Low frequencies --- 17.7392 48.9866 72.9538 Diagonal vibrational polarizability: 74.9475055 98.6115975 41.2921186 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 BU AU AG Frequencies -- 17.7392 48.9866 72.9537 Red. masses -- 43.7712 46.9485 52.1469 Frc consts -- 0.0081 0.0664 0.1635 IR Inten -- 0.4811 0.0703 0.0000 Atom AN X Y Z X Y Z X Y Z 1 13 0.08 -0.11 0.00 0.00 0.00 0.16 0.21 0.12 0.00 2 13 0.08 -0.11 0.00 0.00 0.00 0.16 -0.21 -0.12 0.00 3 17 -0.11 -0.46 0.00 0.00 0.00 0.55 0.33 0.35 0.00 4 17 -0.11 -0.46 0.00 0.00 0.00 0.55 -0.33 -0.35 0.00 5 35 -0.14 0.29 0.00 0.00 0.00 -0.38 0.04 0.45 0.00 6 35 -0.14 0.29 0.00 0.00 0.00 -0.38 -0.04 -0.45 0.00 7 17 0.37 -0.11 0.00 0.00 0.00 0.17 0.00 0.00 -0.07 8 17 0.37 -0.11 0.00 0.00 0.00 0.17 0.00 0.00 0.07 4 5 6 AG BG AU Frequencies -- 104.9367 109.6260 117.1474 Red. masses -- 39.5898 36.5420 34.7025 Frc consts -- 0.2569 0.2587 0.2806 IR Inten -- 0.0000 0.0000 8.6706 Atom AN X Y Z X Y Z X Y Z 1 13 -0.29 0.06 0.00 0.00 0.00 -0.11 0.00 0.00 -0.33 2 13 0.29 -0.06 0.00 0.00 0.00 0.11 0.00 0.00 -0.33 3 17 0.00 0.59 0.00 0.00 0.00 -0.22 0.00 0.00 0.41 4 17 0.00 -0.59 0.00 0.00 0.00 0.22 0.00 0.00 0.41 5 35 -0.22 -0.15 0.00 0.00 0.00 0.14 0.00 0.00 0.13 6 35 0.22 0.15 0.00 0.00 0.00 -0.14 0.00 0.00 0.13 7 17 0.00 0.00 -0.04 0.64 0.09 0.00 0.00 0.00 -0.45 8 17 0.00 0.00 0.04 -0.64 -0.09 0.00 0.00 0.00 -0.45 7 8 9 BU BG BU Frequencies -- 119.6740 157.3792 159.6678 Red. masses -- 37.6921 31.2971 39.3910 Frc consts -- 0.3181 0.4567 0.5917 IR Inten -- 12.7649 0.0000 6.3060 Atom AN X Y Z X Y Z X Y Z 1 13 0.08 -0.30 0.00 0.00 0.00 0.52 0.18 -0.04 0.00 2 13 0.08 -0.30 0.00 0.00 0.00 -0.52 0.18 -0.04 0.00 3 17 0.42 0.28 0.00 0.00 0.00 -0.27 0.06 -0.29 0.00 4 17 0.42 0.28 0.00 0.00 0.00 0.27 0.06 -0.29 0.00 5 35 -0.18 0.12 0.00 0.00 0.00 -0.09 0.16 0.17 0.00 6 35 -0.18 0.12 0.00 0.00 0.00 0.09 0.16 0.17 0.00 7 17 -0.06 -0.32 0.00 0.07 -0.37 0.00 -0.56 -0.07 0.00 8 17 -0.06 -0.32 0.00 -0.07 0.37 0.00 -0.56 -0.07 0.00 10 11 12 AG BG BU Frequencies -- 191.6776 263.8206 280.1238 Red. masses -- 36.5295 31.0105 37.8769 Frc consts -- 0.7907 1.2717 1.7512 IR Inten -- 0.0000 0.0000 28.8307 Atom AN X Y Z X Y Z X Y Z 1 13 0.16 -0.40 0.00 0.00 0.00 -0.50 -0.18 0.11 0.00 2 13 -0.16 0.40 0.00 0.00 0.00 0.50 -0.18 0.11 0.00 3 17 0.43 -0.10 0.00 0.00 0.00 -0.04 -0.32 0.21 0.00 4 17 -0.43 0.10 0.00 0.00 0.00 0.04 -0.32 0.21 0.00 5 35 -0.22 -0.05 0.00 0.00 0.00 -0.01 0.18 0.10 0.00 6 35 0.22 0.05 0.00 0.00 0.00 0.01 0.18 0.10 0.00 7 17 0.00 0.00 0.27 0.00 -0.50 0.00 0.06 -0.51 0.00 8 17 0.00 0.00 -0.27 0.00 0.50 0.00 0.06 -0.51 0.00 13 14 15 AG AU BU Frequencies -- 307.9604 413.1781 421.2878 Red. masses -- 36.4769 29.3574 30.1852 Frc consts -- 2.0383 2.9529 3.1565 IR Inten -- 0.0000 149.0815 438.6081 Atom AN X Y Z X Y Z X Y Z 1 13 -0.14 -0.05 0.00 0.00 0.00 0.59 0.22 0.60 0.00 2 13 0.14 0.05 0.00 0.00 0.00 0.59 0.22 0.60 0.00 3 17 -0.20 0.14 0.00 0.00 0.00 -0.04 0.13 -0.09 0.00 4 17 0.20 -0.14 0.00 0.00 0.00 -0.04 0.13 -0.09 0.00 5 35 0.12 0.08 0.00 0.00 0.00 -0.02 -0.12 -0.07 0.00 6 35 -0.12 -0.08 0.00 0.00 0.00 -0.02 -0.12 -0.07 0.00 7 17 0.00 0.00 0.63 0.00 0.00 -0.38 -0.02 -0.21 0.00 8 17 0.00 0.00 -0.63 0.00 0.00 -0.38 -0.02 -0.21 0.00 16 17 18 AG AG BU Frequencies -- 459.3374 574.2473 579.0456 Red. masses -- 29.6310 29.3882 29.3557 Frc consts -- 3.6835 5.7098 5.7992 IR Inten -- 0.0000 0.0000 316.2185 Atom AN X Y Z X Y Z X Y Z 1 13 0.27 0.60 0.00 0.57 -0.21 0.00 0.60 -0.14 0.00 2 13 -0.27 -0.60 0.00 -0.57 0.21 0.00 0.60 -0.14 0.00 3 17 0.07 -0.06 0.00 -0.32 0.17 0.00 -0.31 0.16 0.00 4 17 -0.07 0.06 0.00 0.32 -0.17 0.00 -0.31 0.16 0.00 5 35 -0.12 -0.07 0.00 -0.05 -0.02 0.00 -0.06 -0.03 0.00 6 35 0.12 0.07 0.00 0.05 0.02 0.00 -0.06 -0.03 0.00 7 17 0.00 0.00 0.19 0.00 0.00 -0.03 -0.02 0.01 0.00 8 17 0.00 0.00 -0.19 0.00 0.00 0.03 -0.02 0.01 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 35 and mass 78.91834 Atom 6 has atomic number 35 and mass 78.91834 Atom 7 has atomic number 17 and mass 34.96885 Atom 8 has atomic number 17 and mass 34.96885 Molecular mass: 351.67517 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 2893.743497970.954159541.92226 X 0.39884 0.91702 0.00000 Y 0.91702 -0.39884 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02993 0.01087 0.00908 Rotational constants (GHZ): 0.62367 0.22641 0.18914 Zero-point vibrational energy 26310.6 (Joules/Mol) 6.28838 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 25.52 70.48 104.96 150.98 157.73 (Kelvin) 168.55 172.18 226.43 229.73 275.78 379.58 403.04 443.09 594.47 606.14 660.88 826.21 833.12 Zero-point correction= 0.010021 (Hartree/Particle) Thermal correction to Energy= 0.022567 Thermal correction to Enthalpy= 0.023511 Thermal correction to Gibbs Free Energy= -0.033493 Sum of electronic and zero-point Energies= -2352.406267 Sum of electronic and thermal Energies= -2352.393721 Sum of electronic and thermal Enthalpies= -2352.392777 Sum of electronic and thermal Free Energies= -2352.449781 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.161 36.762 119.976 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 32.376 Vibrational 12.384 30.801 44.134 Vibration 1 0.593 1.986 6.872 Vibration 2 0.595 1.978 4.858 Vibration 3 0.599 1.967 4.072 Vibration 4 0.605 1.945 3.360 Vibration 5 0.606 1.942 3.276 Vibration 6 0.608 1.935 3.147 Vibration 7 0.609 1.933 3.106 Vibration 8 0.621 1.894 2.581 Vibration 9 0.622 1.892 2.554 Vibration 10 0.634 1.851 2.212 Vibration 11 0.670 1.739 1.636 Vibration 12 0.680 1.710 1.533 Vibration 13 0.698 1.659 1.373 Vibration 14 0.777 1.442 0.915 Vibration 15 0.784 1.424 0.888 Vibration 16 0.817 1.340 0.768 Vibration 17 0.931 1.087 0.496 Vibration 18 0.936 1.077 0.487 Q Log10(Q) Ln(Q) Total Bot 0.254551D+16 15.405775 35.473108 Total V=0 0.103559D+21 20.015188 46.086673 Vib (Bot) 0.369818D+01 0.567988 1.307841 Vib (Bot) 1 0.116782D+02 1.067375 2.457721 Vib (Bot) 2 0.422040D+01 0.625354 1.439930 Vib (Bot) 3 0.282588D+01 0.451154 1.038820 Vib (Bot) 4 0.195382D+01 0.290884 0.669785 Vib (Bot) 5 0.186843D+01 0.271476 0.625097 Vib (Bot) 6 0.174559D+01 0.241941 0.557091 Vib (Bot) 7 0.170775D+01 0.232424 0.535175 Vib (Bot) 8 0.128560D+01 0.109107 0.251229 Vib (Bot) 9 0.126629D+01 0.102534 0.236094 Vib (Bot) 10 0.104351D+01 0.018497 0.042592 Vib (Bot) 11 0.734835D+00 -0.133810 -0.308109 Vib (Bot) 12 0.686301D+00 -0.163485 -0.376439 Vib (Bot) 13 0.614742D+00 -0.211307 -0.486553 Vib (Bot) 14 0.427178D+00 -0.369391 -0.850554 Vib (Bot) 15 0.416382D+00 -0.380508 -0.876153 Vib (Bot) 16 0.370493D+00 -0.431220 -0.992921 Vib (Bot) 17 0.266887D+00 -0.573673 -1.320930 Vib (Bot) 18 0.263412D+00 -0.579364 -1.334035 Vib (V=0) 0.150453D+06 5.177400 11.921405 Vib (V=0) 1 0.121889D+02 1.085963 2.500523 Vib (V=0) 2 0.474992D+01 0.676686 1.558127 Vib (V=0) 3 0.336977D+01 0.527601 1.214846 Vib (V=0) 4 0.251678D+01 0.400845 0.922980 Vib (V=0) 5 0.243417D+01 0.386351 0.889606 Vib (V=0) 6 0.231578D+01 0.364698 0.839749 Vib (V=0) 7 0.227944D+01 0.357828 0.823929 Vib (V=0) 8 0.187941D+01 0.274022 0.630959 Vib (V=0) 9 0.186143D+01 0.269847 0.621346 Vib (V=0) 10 0.165712D+01 0.219353 0.505079 Vib (V=0) 11 0.138881D+01 0.142643 0.328447 Vib (V=0) 12 0.134912D+01 0.130051 0.299455 Vib (V=0) 13 0.129241D+01 0.111399 0.256506 Vib (V=0) 14 0.115763D+01 0.063571 0.146377 Vib (V=0) 15 0.115067D+01 0.060951 0.140346 Vib (V=0) 16 0.112231D+01 0.050111 0.115386 Vib (V=0) 17 0.106677D+01 0.028071 0.064636 Vib (V=0) 18 0.106514D+01 0.027408 0.063109 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.265534D+07 6.424120 14.792082 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000031735 -0.000001988 0.000000000 2 13 -0.000031735 0.000001988 0.000000000 3 17 -0.000002529 -0.000015197 0.000000000 4 17 0.000002529 0.000015197 0.000000000 5 35 -0.000008622 0.000004897 0.000000000 6 35 0.000008622 -0.000004897 0.000000000 7 17 0.000000000 0.000000000 -0.000045018 8 17 0.000000000 0.000000000 0.000045018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045018 RMS 0.000016766 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. 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 --- 0.00057 0.00474 0.01078 0.01699 0.01727 Eigenvalues --- 0.01922 0.02246 0.02990 0.03871 0.05387 Eigenvalues --- 0.08356 0.11759 0.13771 0.19260 0.23295 Eigenvalues --- 0.26925 0.38055 0.38867 Angle between quadratic step and forces= 53.00 degrees. ClnCor: largest displacement from symmetrization is 6.75D-11 for atom 6. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 2.22D-15 for atom 3. TrRot= 0.000000 0.000000 0.000000 -0.000001 0.000000 -0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.15173 0.00003 0.00000 0.00069 0.00070 -1.15103 Y1 2.84227 0.00000 0.00000 0.00031 0.00031 2.84258 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 1.15173 -0.00003 0.00000 -0.00069 -0.00070 1.15103 Y2 -2.84227 0.00000 0.00000 -0.00031 -0.00031 -2.84258 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 -5.08130 0.00000 0.00000 0.00054 0.00054 -5.08075 Y3 3.30432 -0.00002 0.00000 -0.00056 -0.00054 3.30378 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 5.08130 0.00000 0.00000 -0.00054 -0.00054 5.08075 Y4 -3.30432 0.00002 0.00000 0.00056 0.00054 -3.30378 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X5 1.50657 -0.00001 0.00000 -0.00004 -0.00002 1.50655 Y5 6.22016 0.00000 0.00000 0.00081 0.00081 6.22097 Z5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X6 -1.50657 0.00001 0.00000 0.00004 0.00002 -1.50655 Y6 -6.22016 0.00000 0.00000 -0.00081 -0.00081 -6.22097 Z6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z7 3.07519 -0.00005 0.00000 -0.00036 -0.00036 3.07483 X8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z8 -3.07519 0.00005 0.00000 0.00036 0.00036 -3.07483 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.000808 0.001800 YES RMS Displacement 0.000404 0.001200 YES Predicted change in Energy=-4.854465D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-15-37-1\Freq\RB3LYP\Gen\Al2Br2Cl4\SCAN-USER-1\21-Oct-2014 \0\\# freq b3lyp/gen geom=connectivity pseudo=read gfinput\\Al2Cl4Br6 Dimer with trans Bromines Frequency Calculation\\0,1\Al,-0.60946782,1. 5040636,0.\Al,0.60946782,-1.5040636,0.\Cl,-2.68890624,1.74857131,0.\Cl ,2.68890624,-1.74857131,0.\Br,0.79724438,3.29156902,0.\Br,-0.79724438, -3.29156902,0.\Cl,0.,0.,1.627322\Cl,0.,0.,-1.627322\\Version=ES64L-G09 RevD.01\State=1-AG\HF=-2352.4162881\RMSD=4.464e-09\RMSF=1.677e-05\Zero Point=0.0100212\Thermal=0.0225673\Dipole=0.,0.,0.\DipoleDeriv=1.912320 8,-0.1233417,0.,-0.0767768,2.2522596,0.,0.,0.,1.3037445,1.9123208,-0.1 233417,0.,-0.0767768,2.2522596,0.,0.,0.,1.3037445,-0.9962179,0.1477615 ,0.,0.0575411,-0.4340538,0.,0.,0.,-0.312127,-0.9962179,0.1477615,0.,0. 0575411,-0.4340538,0.,0.,0.,-0.312127,-0.5210654,-0.296572,0.,-0.21559 07,-0.7480705,0.,0.,0.,-0.289426,-0.5210654,-0.296572,0.,-0.2155907,-0 .7480705,0.,0.,0.,-0.289426,-0.3950376,0.2721521,0.,0.2348264,-1.07013 53,0.,0.,0.,-0.7021915,-0.3950376,0.2721521,0.,0.2348263,-1.0701353,0. ,0.,0.,-0.7021915\Polar=112.0705454,7.2344375,124.3567888,0.,0.,78.171 6692\PG=C02H [C2(Cl1.Cl1),SGH(Al2Br2Cl2)]\NImag=0\\0.23566946,0.019881 30,0.15927164,0.,0.,0.07914035,0.00167555,0.00986621,0.,0.23566946,0.0 0986621,-0.01909515,0.,0.01988130,0.15927164,0.,0.,0.03627776,0.,0.,0. 07914035,-0.15729198,0.01513362,0.,0.00002227,-0.00386889,0.,0.1707039 6,0.01634440,-0.01217365,0.,-0.00126197,0.00159355,0.,-0.02009161,0.01 313779,0.,0.,-0.00906920,0.,0.,-0.00460928,0.,0.,0.00794317,0.00002227 ,-0.00386889,0.,-0.15729198,0.01513362,0.,-0.00052107,0.00061985,0.,0. 17070396,-0.00126197,0.00159355,0.,0.01634440,-0.01217365,0.,0.0006198 5,-0.00018343,0.,-0.02009161,0.01313779,0.,0.,-0.00460928,0.,0.,-0.009 06920,0.,0.,0.00068743,0.,0.,0.00794317,-0.05435763,-0.05550363,0.,-0. 00153694,0.00070448,0.,-0.00562540,-0.00509613,0.,0.00073173,0.0000451 7,0.,0.05742396,-0.05700457,-0.07862174,0.,-0.00173827,0.00301899,0.,- 0.00154328,0.00062033,0.,0.00098093,-0.00038845,0.,0.06247061,0.089067 59,0.,0.,-0.00800095,0.,0.,-0.00399430,0.,0.,0.00251288,0.,0.,0.000477 89,0.,0.,0.00663895,-0.00153694,0.00070448,0.,-0.05435763,-0.05550363, 0.,0.00073173,0.00004517,0.,-0.00562540,-0.00509613,0.,0.00014613,-0.0 0019085,0.,0.05742396,-0.00173827,0.00301899,0.,-0.05700457,-0.0786217 4,0.,0.00098093,-0.00038845,0.,-0.00154328,0.00062033,0.,-0.00019085,- 0.00079068,0.,0.06247061,0.08906759,0.,0.,-0.00399430,0.,0.,-0.0080009 5,0.,0.,0.00047789,0.,0.,0.00251288,0.,0.,0.00053600,0.,0.,0.00663895, -0.01209037,0.00689346,-0.00528220,-0.01209037,0.00689346,0.00528220,- 0.00400975,0.00472015,-0.00471241,-0.00400975,0.00472015,0.00471241,0. 00160907,-0.00148728,0.00057753,0.00160907,-0.00148728,-0.00057753,0.0 2457390,0.00695645,-0.02699682,0.01330857,0.00695645,-0.02699682,-0.01 330857,0.00438469,-0.00130307,0.00391492,0.00438469,-0.00130307,-0.003 91492,-0.00121483,-0.00645302,0.00545245,-0.00121483,-0.00645302,-0.00 545245,-0.01891470,0.06229492,-0.00922779,0.02269613,-0.04487218,0.009 22779,-0.02269613,-0.04487218,-0.00160358,0.00190967,0.00102856,0.0016 0358,-0.00190967,0.00102856,-0.00019159,0.00209112,0.00091477,0.000191 59,-0.00209112,0.00091477,0.,0.,0.10651297,-0.01209037,0.00689346,0.00 528220,-0.01209037,0.00689346,-0.00528220,-0.00400975,0.00472015,0.004 71241,-0.00400975,0.00472015,-0.00471241,0.00160907,-0.00148728,-0.000 57753,0.00160907,-0.00148728,0.00057753,0.00440818,-0.00133795,0.,0.02 457390,0.00695645,-0.02699682,-0.01330857,0.00695645,-0.02699682,0.013 30857,0.00438469,-0.00130307,-0.00391492,0.00438469,-0.00130307,0.0039 1492,-0.00121483,-0.00645302,-0.00545245,-0.00121483,-0.00645302,0.005 45245,-0.00133795,0.00721090,0.,-0.01891470,0.06229492,0.00922779,-0.0 2269613,-0.04487218,-0.00922779,0.02269613,-0.04487218,0.00160358,-0.0 0190967,0.00102856,-0.00160358,0.00190967,0.00102856,0.00019159,-0.002 09112,0.00091477,-0.00019159,0.00209112,0.00091477,0.,0.,-0.02065526,0 .,0.,0.10651297\\-0.00003174,0.00000199,0.,0.00003174,-0.00000199,0.,0 .00000253,0.00001520,0.,-0.00000253,-0.00001520,0.,0.00000862,-0.00000 490,0.,-0.00000862,0.00000490,0.,0.,0.,0.00004502,0.,0.,-0.00004502\\\ @ Some scientists claim that hydrogen, because it is so plentiful, is the basic building block of the universe. I dispute that. I say that stupidity is far more abundant than hydrogen, and THAT is the basic building block of the universe. --Frank Zappa Job cpu time: 0 days 0 hours 1 minutes 20.2 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 21 15:21:28 2014.