Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3420. 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: EM64W-G09RevD.01 13-Apr-2013 29-Jan-2014 ****************************************** %chk=\\ic.ac.uk\homes\ej311\3rdyearlab\miniproject\ECJ_al2cl4br2_isomer3freq.chk Default route: MaxDisk=10GB ------------------------------------------------------ # freq b3lyp/gen geom=connectivity gfinput pseudo=read ------------------------------------------------------ 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; ------------------ Al2Cl4Br2 Isomer 3 ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Cl -1.62707 0. 0.46269 Cl 1.62707 0. 0.46269 Al 0. 1.62294 0.4625 Al 0. -1.62294 0.4625 Cl 0. 2.63066 2.29788 Cl 0. -2.63066 2.29788 Br 0. 2.75114 -1.51263 Br 0. -2.75114 -1.51263 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 17 0 -1.627069 0.000000 0.462688 2 17 0 1.627069 0.000000 0.462688 3 13 0 0.000000 1.622936 0.462496 4 13 0 0.000000 -1.622936 0.462496 5 17 0 0.000000 2.630663 2.297884 6 17 0 0.000000 -2.630663 2.297884 7 35 0 0.000000 2.751137 -1.512634 8 35 0 0.000000 -2.751137 -1.512634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.254138 0.000000 3 Al 2.298102 2.298102 0.000000 4 Al 2.298102 2.298102 3.245872 0.000000 5 Cl 3.596621 3.596621 2.093839 4.632683 0.000000 6 Cl 3.596621 3.596621 4.632683 2.093839 5.261326 7 Br 3.757393 3.757393 2.274638 4.799339 3.812422 8 Br 3.757393 3.757393 4.799339 2.274638 6.594226 6 7 8 6 Cl 0.000000 7 Br 6.594226 0.000000 8 Br 3.812422 5.502274 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -1.627069 0.000000 0.462688 2 17 0 1.627069 0.000000 0.462688 3 13 0 0.000000 1.622936 0.462496 4 13 0 0.000000 -1.622936 0.462496 5 17 0 0.000000 2.630663 2.297884 6 17 0 0.000000 -2.630663 2.297884 7 35 0 0.000000 2.751137 -1.512634 8 35 0 0.000000 -2.751137 -1.512634 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5371379 0.2519453 0.1961508 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 17 No pseudopotential on this center. 2 17 No pseudopotential on this center. 3 13 No pseudopotential on this center. 4 13 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 0.2518010000D+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 **** 2 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 **** 3 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 **** 4 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 **** 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 48 symmetry adapted cartesian basis functions of A1 symmetry. There are 17 symmetry adapted cartesian basis functions of A2 symmetry. There are 26 symmetry adapted cartesian basis functions of B1 symmetry. There are 39 symmetry adapted cartesian basis functions of B2 symmetry. There are 45 symmetry adapted basis functions of A1 symmetry. There are 17 symmetry adapted basis functions of A2 symmetry. There are 25 symmetry adapted basis functions of B1 symmetry. There are 37 symmetry adapted basis functions of B2 symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 825.7445427316 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.50D-03 NBF= 45 17 25 37 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 45 17 25 37 ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=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 (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (A2) (A1) (B2) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (A2) (A1) (B2) (B2) (B1) (B1) (A1) (A1) (B1) (B2) (A2) (A2) (B2) (B1) (A1) Virtual (A1) (B2) (B1) (B2) (A1) (A2) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A2) (B1) (A2) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B1) (B1) (A1) (A2) (B2) (B1) (A2) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B1) (B2) (A2) (B1) (B2) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B2) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=37734152. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41626580 A.U. after 12 cycles NFock= 12 Conv=0.49D-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= 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 symmetry-blocked form, NReq=37666058. 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 4.49D+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 8.40D-01. 15 vectors produced by pass 2 Test12= 2.52D-14 6.67D-09 XBig12= 3.53D-01 1.69D-01. 15 vectors produced by pass 3 Test12= 2.52D-14 6.67D-09 XBig12= 1.44D-02 2.37D-02. 15 vectors produced by pass 4 Test12= 2.52D-14 6.67D-09 XBig12= 8.46D-05 1.89D-03. 15 vectors produced by pass 5 Test12= 2.52D-14 6.67D-09 XBig12= 2.41D-07 1.06D-04. 9 vectors produced by pass 6 Test12= 2.52D-14 6.67D-09 XBig12= 4.56D-10 4.00D-06. 3 vectors produced by pass 7 Test12= 2.52D-14 6.67D-09 XBig12= 1.07D-12 1.70D-07. 2 vectors produced by pass 8 Test12= 2.52D-14 6.67D-09 XBig12= 2.70D-15 8.42D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 104 with 15 vectors. Isotropic polarizability for W= 0.000000 104.79 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 (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (A1) (B1) (B2) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (A2) (B2) (A1) Virtual (A1) (B2) (B1) (B2) (A1) (A2) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) (A1) (B1) (A2) (B1) (A2) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.59182-101.59180-101.53729-101.53728 -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 -0.35491 -0.35258 -0.35065 -0.34944 Alpha occ. eigenvalues -- -0.32288 -0.32277 -0.31968 -0.31905 Alpha virt. eigenvalues -- -0.06380 -0.04769 -0.03208 0.01411 0.01943 Alpha virt. eigenvalues -- 0.02803 0.03044 0.05132 0.08363 0.11548 Alpha virt. eigenvalues -- 0.13395 0.14619 0.14931 0.17136 0.18195 Alpha virt. eigenvalues -- 0.19682 0.27898 0.32846 0.33010 0.33485 Alpha virt. eigenvalues -- 0.33663 0.34859 0.37535 0.37716 0.37826 Alpha virt. eigenvalues -- 0.40940 0.43194 0.43771 0.47873 0.47931 Alpha virt. eigenvalues -- 0.50551 0.51308 0.52098 0.53691 0.54150 Alpha virt. eigenvalues -- 0.54378 0.55274 0.55302 0.58690 0.61790 Alpha virt. eigenvalues -- 0.61979 0.63146 0.64126 0.65071 0.65100 Alpha virt. eigenvalues -- 0.66653 0.69239 0.73929 0.79883 0.80721 Alpha virt. eigenvalues -- 0.81575 0.84436 0.84528 0.85538 0.85675 Alpha virt. eigenvalues -- 0.85751 0.86047 0.89710 0.95228 0.95315 Alpha virt. eigenvalues -- 0.97373 0.97520 1.05781 1.06505 1.09204 Alpha virt. eigenvalues -- 1.14468 1.25505 1.25831 19.16201 19.51567 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cl 16.884113 -0.050100 0.199070 0.199070 -0.018398 -0.018398 2 Cl -0.050100 16.884113 0.199070 0.199070 -0.018398 -0.018398 3 Al 0.199070 0.199070 11.289962 -0.043782 0.420136 -0.004531 4 Al 0.199070 0.199070 -0.043782 11.289962 -0.004531 0.420136 5 Cl -0.018398 -0.018398 0.420136 -0.004531 16.823446 0.000022 6 Cl -0.018398 -0.018398 -0.004531 0.420136 0.000022 16.823446 7 Br -0.018078 -0.018078 0.449268 -0.002275 -0.017297 -0.000003 8 Br -0.018078 -0.018078 -0.002275 0.449268 -0.000003 -0.017297 7 8 1 Cl -0.018078 -0.018078 2 Cl -0.018078 -0.018078 3 Al 0.449268 -0.002275 4 Al -0.002275 0.449268 5 Cl -0.017297 -0.000003 6 Cl -0.000003 -0.017297 7 Br 6.755366 0.000004 8 Br 0.000004 6.755366 Mulliken charges: 1 1 Cl -0.159200 2 Cl -0.159200 3 Al 0.493083 4 Al 0.493083 5 Cl -0.184977 6 Cl -0.184977 7 Br -0.148906 8 Br -0.148906 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl -0.159200 2 Cl -0.159200 3 Al 0.493083 4 Al 0.493083 5 Cl -0.184977 6 Cl -0.184977 7 Br -0.148906 8 Br -0.148906 APT charges: 1 1 Cl -0.722413 2 Cl -0.722413 3 Al 1.822765 4 Al 1.822765 5 Cl -0.584265 6 Cl -0.584265 7 Br -0.516087 8 Br -0.516088 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Cl -0.722413 2 Cl -0.722413 3 Al 1.822765 4 Al 1.822765 5 Cl -0.584265 6 Cl -0.584265 7 Br -0.516087 8 Br -0.516088 Electronic spatial extent (au): = 2834.5048 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1871 Tot= 0.1871 Quadrupole moment (field-independent basis, Debye-Ang): XX= -102.9070 YY= -116.8634 ZZ= -114.4949 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.5147 YY= -5.4416 ZZ= -3.0731 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -115.3415 XYY= 0.0000 XXY= 0.0000 XXZ= -32.7957 XZZ= 0.0000 YZZ= 0.0000 YYZ= -38.0373 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -521.2826 YYYY= -3095.6643 ZZZZ= -1429.0258 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -572.4265 XXZZ= -330.6503 YYZZ= -767.7755 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 8.257445427316D+02 E-N=-7.234915352378D+03 KE= 2.329923317325D+03 Symmetry A1 KE= 1.052371201992D+03 Symmetry A2 KE= 1.119188942708D+02 Symmetry B1 KE= 4.820991094241D+02 Symmetry B2 KE= 6.835341116373D+02 Exact polarizability: 78.137 0.000 117.599 0.000 0.000 118.633 Approx polarizability: 111.005 0.000 143.170 0.000 0.000 171.702 4 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=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -4.2128 -2.4700 -0.0040 -0.0037 -0.0030 0.9492 Low frequencies --- 17.0922 50.8315 78.6212 Diagonal vibrational polarizability: 41.1339966 98.4928992 74.0110552 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 A1 A2 A1 Frequencies -- 17.0922 50.8314 78.6212 Red. masses -- 51.8374 43.4090 42.2944 Frc consts -- 0.0089 0.0661 0.1540 IR Inten -- 0.4359 0.0000 0.0267 Atom AN X Y Z X Y Z X Y Z 1 17 0.00 0.00 -0.39 0.00 0.12 0.00 0.08 0.00 0.15 2 17 0.00 0.00 -0.39 0.00 -0.12 0.00 -0.08 0.00 0.15 3 13 0.00 0.00 -0.09 0.12 0.00 0.00 0.00 0.13 -0.02 4 13 0.00 0.00 -0.09 -0.12 0.00 0.00 0.00 -0.13 -0.02 5 17 0.00 -0.37 0.12 0.61 0.00 0.00 0.00 0.55 -0.25 6 17 0.00 0.37 0.12 -0.61 0.00 0.00 0.00 -0.55 -0.25 7 35 0.00 0.41 0.15 -0.31 0.00 0.00 0.00 0.29 0.06 8 35 0.00 -0.41 0.15 0.31 0.00 0.00 0.00 -0.29 0.06 4 5 6 B2 B1 B2 Frequencies -- 98.8171 103.6219 120.5728 Red. masses -- 42.0417 37.8934 38.6578 Frc consts -- 0.2419 0.2397 0.3311 IR Inten -- 0.1991 2.7215 12.8820 Atom AN X Y Z X Y Z X Y Z 1 17 0.00 0.17 0.00 -0.31 0.00 0.55 0.00 -0.29 0.00 2 17 0.00 0.17 0.00 -0.31 0.00 -0.55 0.00 -0.29 0.00 3 13 0.00 0.15 0.36 -0.24 0.00 0.00 0.00 -0.28 0.00 4 13 0.00 0.15 -0.36 -0.24 0.00 0.00 0.00 -0.28 0.00 5 17 0.00 0.38 0.25 0.03 0.00 0.00 0.00 0.37 -0.38 6 17 0.00 0.38 -0.25 0.03 0.00 0.00 0.00 0.37 0.38 7 35 0.00 -0.30 0.15 0.21 0.00 0.00 0.00 0.06 0.23 8 35 0.00 -0.30 -0.15 0.21 0.00 0.00 0.00 0.06 -0.23 7 8 9 B1 A2 A1 Frequencies -- 122.2676 156.8090 158.4713 Red. masses -- 34.1987 31.3183 41.2407 Frc consts -- 0.3012 0.4537 0.6102 IR Inten -- 6.0112 0.0000 5.1933 Atom AN X Y Z X Y Z X Y Z 1 17 0.35 0.00 0.35 0.00 0.38 0.00 0.02 0.00 0.55 2 17 0.35 0.00 -0.35 0.00 -0.38 0.00 -0.02 0.00 0.55 3 13 0.25 0.00 0.00 0.53 0.00 0.00 0.00 0.06 -0.15 4 13 0.25 0.00 0.00 -0.53 0.00 0.00 0.00 -0.06 -0.15 5 17 -0.43 0.00 0.00 -0.26 0.00 0.00 0.00 -0.30 0.05 6 17 -0.43 0.00 0.00 0.26 0.00 0.00 0.00 0.30 0.05 7 35 -0.05 0.00 0.00 -0.09 0.00 0.00 0.00 0.17 -0.22 8 35 -0.05 0.00 0.00 0.09 0.00 0.00 0.00 -0.17 -0.22 10 11 12 A1 A2 B2 Frequencies -- 194.0026 263.9331 278.9871 Red. masses -- 35.0365 31.0094 38.2859 Frc consts -- 0.7769 1.2727 1.7557 IR Inten -- 1.5144 0.0000 25.5346 Atom AN X Y Z X Y Z X Y Z 1 17 0.27 0.00 -0.14 0.00 0.50 0.00 0.00 0.52 0.00 2 17 -0.27 0.00 -0.14 0.00 -0.50 0.00 0.00 0.52 0.00 3 13 0.00 0.39 0.17 -0.50 0.00 0.00 0.00 -0.11 -0.18 4 13 0.00 -0.39 0.17 0.50 0.00 0.00 0.00 -0.11 0.18 5 17 0.00 0.14 0.42 -0.04 0.00 0.00 0.00 -0.20 -0.32 6 17 0.00 -0.14 0.42 0.04 0.00 0.00 0.00 -0.20 0.32 7 35 0.00 0.02 -0.18 -0.01 0.00 0.00 0.00 -0.10 0.19 8 35 0.00 -0.02 -0.18 0.01 0.00 0.00 0.00 -0.10 -0.19 13 14 15 A1 B1 B2 Frequencies -- 308.5893 413.2428 419.9325 Red. masses -- 36.3833 29.3580 30.2088 Frc consts -- 2.0413 2.9538 3.1386 IR Inten -- 2.1968 149.0737 409.4114 Atom AN X Y Z X Y Z X Y Z 1 17 0.63 0.00 0.03 -0.38 0.00 0.00 0.00 -0.21 0.00 2 17 -0.63 0.00 0.03 -0.38 0.00 0.00 0.00 -0.21 0.00 3 13 0.00 0.05 -0.13 0.59 0.00 0.00 0.00 0.60 -0.23 4 13 0.00 -0.05 -0.13 0.59 0.00 0.00 0.00 0.60 0.23 5 17 0.00 -0.15 -0.20 -0.04 0.00 0.00 0.00 -0.09 -0.12 6 17 0.00 0.15 -0.20 -0.04 0.00 0.00 0.00 -0.09 0.12 7 35 0.00 -0.07 0.12 -0.02 0.00 0.00 0.00 -0.07 0.12 8 35 0.00 0.07 0.12 -0.02 0.00 0.00 0.00 -0.07 -0.12 16 17 18 A1 B2 A1 Frequencies -- 461.1728 570.3240 582.3300 Red. masses -- 29.5983 29.4400 29.3158 Frc consts -- 3.7089 5.6420 5.8572 IR Inten -- 35.7563 33.7275 276.5561 Atom AN X Y Z X Y Z X Y Z 1 17 -0.19 0.00 0.02 0.00 -0.01 0.00 -0.03 0.00 -0.02 2 17 0.19 0.00 0.02 0.00 -0.01 0.00 0.03 0.00 -0.02 3 13 0.00 0.61 -0.26 0.00 0.15 0.59 0.00 0.19 0.58 4 13 0.00 -0.61 -0.26 0.00 0.15 -0.59 0.00 -0.19 0.58 5 17 0.00 -0.07 -0.08 0.00 -0.17 -0.31 0.00 -0.17 -0.31 6 17 0.00 0.07 -0.08 0.00 -0.17 0.31 0.00 0.17 -0.31 7 35 0.00 -0.07 0.11 0.00 0.03 -0.06 0.00 0.02 -0.05 8 35 0.00 0.07 0.11 0.00 0.03 0.06 0.00 -0.02 -0.05 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 17 and mass 34.96885 Atom 2 has atomic number 17 and mass 34.96885 Atom 3 has atomic number 13 and mass 26.98154 Atom 4 has atomic number 13 and mass 26.98154 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 -- 3359.921497163.225629200.78300 X 0.00000 0.00000 1.00000 Y 1.00000 0.00000 0.00000 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02578 0.01209 0.00941 Rotational constants (GHZ): 0.53714 0.25195 0.19615 Zero-point vibrational energy 26315.6 (Joules/Mol) 6.28957 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 24.59 73.14 113.12 142.18 149.09 (Kelvin) 173.48 175.92 225.61 228.00 279.13 379.74 401.40 443.99 594.56 604.19 663.52 820.57 837.84 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= -0.033489 Sum of electronic and zero-point Energies= -2352.406243 Sum of electronic and thermal Energies= -2352.393698 Sum of electronic and thermal Enthalpies= -2352.392754 Sum of electronic and thermal Free Energies= -2352.449755 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.161 36.762 119.968 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 32.382 Vibrational 12.384 30.801 44.119 Vibration 1 0.593 1.986 6.946 Vibration 2 0.595 1.977 4.785 Vibration 3 0.600 1.964 3.925 Vibration 4 0.604 1.950 3.478 Vibration 5 0.605 1.946 3.385 Vibration 6 0.609 1.932 3.091 Vibration 7 0.610 1.931 3.064 Vibration 8 0.620 1.895 2.588 Vibration 9 0.621 1.893 2.568 Vibration 10 0.635 1.848 2.189 Vibration 11 0.670 1.739 1.636 Vibration 12 0.679 1.712 1.540 Vibration 13 0.698 1.657 1.370 Vibration 14 0.777 1.441 0.915 Vibration 15 0.783 1.427 0.892 Vibration 16 0.819 1.336 0.763 Vibration 17 0.926 1.095 0.504 Vibration 18 0.939 1.070 0.481 Q Log10(Q) Ln(Q) Total Bot 0.253417D+16 15.403836 35.468644 Total V=0 0.103304D+21 20.014118 46.084211 Vib (Bot) 0.367046D+01 0.564721 1.300318 Vib (Bot) 1 0.121205D+02 1.083520 2.494898 Vib (Bot) 2 0.406650D+01 0.609221 1.402784 Vib (Bot) 3 0.261999D+01 0.418300 0.963172 Vib (Bot) 4 0.207732D+01 0.317503 0.731077 Vib (Bot) 5 0.197913D+01 0.296475 0.682658 Vib (Bot) 6 0.169466D+01 0.229084 0.527485 Vib (Bot) 7 0.167051D+01 0.222849 0.513129 Vib (Bot) 8 0.129050D+01 0.110758 0.255030 Vib (Bot) 9 0.127632D+01 0.105960 0.243981 Vib (Bot) 10 0.103012D+01 0.012888 0.029677 Vib (Bot) 11 0.734481D+00 -0.134020 -0.308592 Vib (Bot) 12 0.689510D+00 -0.161459 -0.371774 Vib (Bot) 13 0.613266D+00 -0.212351 -0.488956 Vib (Bot) 14 0.427090D+00 -0.369480 -0.850760 Vib (Bot) 15 0.418159D+00 -0.378659 -0.871894 Vib (Bot) 16 0.368458D+00 -0.433612 -0.998427 Vib (Bot) 17 0.269770D+00 -0.569007 -1.310186 Vib (Bot) 18 0.261066D+00 -0.583250 -1.342983 Vib (V=0) 0.149625D+06 5.175003 11.915885 Vib (V=0) 1 0.126308D+02 1.101431 2.536138 Vib (V=0) 2 0.459713D+01 0.662487 1.525432 Vib (V=0) 3 0.316728D+01 0.500686 1.152873 Vib (V=0) 4 0.263664D+01 0.421051 0.969507 Vib (V=0) 5 0.254131D+01 0.405058 0.932681 Vib (V=0) 6 0.226689D+01 0.355430 0.818407 Vib (V=0) 7 0.224373D+01 0.350971 0.808141 Vib (V=0) 8 0.188398D+01 0.275075 0.633385 Vib (V=0) 9 0.187076D+01 0.272019 0.626347 Vib (V=0) 10 0.164505D+01 0.216180 0.497774 Vib (V=0) 11 0.138852D+01 0.142551 0.328236 Vib (V=0) 12 0.135172D+01 0.130886 0.301377 Vib (V=0) 13 0.129126D+01 0.111014 0.255620 Vib (V=0) 14 0.115758D+01 0.063549 0.146328 Vib (V=0) 15 0.115181D+01 0.061381 0.141335 Vib (V=0) 16 0.112110D+01 0.049643 0.114308 Vib (V=0) 17 0.106813D+01 0.028626 0.065913 Vib (V=0) 18 0.106405D+01 0.026963 0.062085 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.266347D+07 6.425448 14.795140 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000002401 0.000000000 -0.000031571 2 17 0.000002401 0.000000000 -0.000031571 3 13 0.000000000 -0.000001241 0.000024366 4 13 0.000000000 0.000001241 0.000024366 5 17 0.000000000 -0.000004662 0.000002706 6 17 0.000000000 0.000004662 0.000002706 7 35 0.000000000 0.000009569 0.000004499 8 35 0.000000000 -0.000009569 0.000004499 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031571 RMS 0.000012037 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 --- 0.00058 0.00471 0.01113 0.01642 0.01662 Eigenvalues --- 0.01958 0.02237 0.03008 0.03880 0.05398 Eigenvalues --- 0.08371 0.11801 0.13754 0.19265 0.23344 Eigenvalues --- 0.26915 0.37787 0.39091 Angle between quadratic step and forces= 54.07 degrees. ClnCor: largest displacement from symmetrization is 6.90D-10 for atom 3. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 4.79D-27 for atom 1. TrRot= 0.000000 0.000000 -0.001146 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -3.07471 0.00000 0.00000 -0.00003 -0.00003 -3.07475 Y1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 0.87435 -0.00003 0.00000 -0.01926 -0.02041 0.85395 X2 3.07471 0.00000 0.00000 0.00003 0.00003 3.07475 Y2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z2 0.87435 -0.00003 0.00000 -0.01926 -0.02041 0.85395 X3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y3 3.06690 0.00000 0.00000 -0.00003 -0.00003 3.06687 Z3 0.87399 0.00002 0.00000 -0.00059 -0.00173 0.87226 X4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y4 -3.06690 0.00000 0.00000 0.00003 0.00003 -3.06687 Z4 0.87399 0.00002 0.00000 -0.00059 -0.00173 0.87226 X5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y5 4.97123 0.00000 0.00000 -0.02185 -0.02185 4.94938 Z5 4.34237 0.00000 0.00000 0.01144 0.01029 4.35266 X6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y6 -4.97123 0.00000 0.00000 0.02185 0.02185 -4.94938 Z6 4.34237 0.00000 0.00000 0.01144 0.01029 4.35266 X7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y7 5.19890 0.00001 0.00000 0.02373 0.02373 5.22262 Z7 -2.85846 0.00000 0.00000 0.01300 0.01185 -2.84661 X8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y8 -5.19890 -0.00001 0.00000 -0.02373 -0.02373 -5.22262 Z8 -2.85846 0.00000 0.00000 0.01300 0.01185 -2.84661 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.023725 0.001800 NO RMS Displacement 0.011924 0.001200 NO Predicted change in Energy=-1.012253D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-281|Freq|RB3LYP|Gen|Al2Br2Cl4|EJ311|29-Jan- 2014|0||# freq b3lyp/gen geom=connectivity gfinput pseudo=read||Al2Cl4 Br2 Isomer 3||0,1|Cl,-1.627069,0.,0.46268822|Cl,1.627069,0.,0.46268822 |Al,0.,1.622936,0.46249622|Al,0.,-1.622936,0.46249622|Cl,0.,2.630663,2 .29788422|Cl,0.,-2.630663,2.29788422|Br,0.,2.751137,-1.51263378|Br,0., -2.751137,-1.51263378||Version=EM64W-G09RevD.01|State=1-A1|HF=-2352.41 62658|RMSD=4.933e-009|RMSF=1.204e-005|ZeroPoint=0.0100231|Thermal=0.02 25673|Dipole=0.,0.,0.0736177|DipoleDeriv=-0.7023154,0.,0.0220672,0.,-1 .1518111,0.,0.0118387,0.,-0.3131113,-0.7023154,0.,-0.0220672,0.,-1.151 811,0.,-0.0118387,0.,-0.3131113,1.3036464,0.,0.,0.,2.2742271,-0.017563 ,0.,-0.0301437,1.8904218,1.3036464,0.,0.,0.,2.2742271,0.017563,0.,0.03 01437,1.8904218,-0.3116177,0.,0.,0.,-0.5852415,-0.2359398,0.,-0.312473 2,-0.8559357,-0.3116177,0.,0.,0.,-0.5852415,0.2359398,0.,0.3124732,-0. 8559357,-0.2897132,0.,0.,0.,-0.5371745,0.211883,0.,0.3049241,-0.721374 8,-0.2897132,0.,0.,0.,-0.5371745,-0.211883,0.,-0.3049241,-0.7213748|Po lar=78.1371809,0.,117.5992539,0.,-0.0000001,118.6330489|PG=C02V [SGV(A l2Br2Cl2),SGV'(Cl2)]|NImag=0||0.10657824,0.,0.07017873,0.00011400,0.,0 .01672296,-0.02068390,0.,-0.00021787,0.10657824,0.,0.00775095,0.,0.,0. 07017873,0.00021787,0.,0.00387524,-0.00011400,0.,0.01672296,-0.0448901 5,-0.01434150,0.00041964,-0.04489015,0.01434151,-0.00041963,0.07915892 ,-0.02452444,-0.02974077,0.00048525,0.02452444,-0.02974077,0.00048525, 0.,0.15623362,0.00001907,0.00016052,-0.00936327,-0.00001907,0.00016052 ,-0.00936327,0.,0.01243833,0.23867089,-0.04489015,0.01434151,0.0004196 3,-0.04489015,-0.01434150,-0.00041964,0.03627981,0.,0.,0.07915892,0.02 452444,-0.02974077,-0.00048525,-0.02452444,-0.02974077,-0.00048525,0., -0.02302429,0.00017810,0.,0.15623362,0.00001907,-0.00016052,-0.0093632 7,-0.00001907,-0.00016052,-0.00936327,0.,-0.00017810,0.00562968,0.,-0. 01243833,0.23867089,0.00102848,-0.00539163,-0.00292555,0.00102848,0.00 539163,0.00292555,-0.00904677,0.,0.,-0.00459897,0.,0.,0.00792348,-0.00 237522,-0.00483909,-0.00441852,0.00237522,-0.00483909,-0.00441852,0.,- 0.04358709,-0.06242773,0.,0.00315426,0.00003948,0.,0.04932643,-0.00077 943,-0.00402256,-0.00049554,0.00077943,-0.00402256,-0.00049554,0.,-0.0 6120449,-0.12583026,0.,0.00256324,-0.00153664,0.,0.06925697,0.13444432 ,0.00102848,0.00539163,-0.00292555,0.00102848,-0.00539163,0.00292555,- 0.00459897,0.,0.,-0.00904677,0.,0.,0.00054773,0.,0.,0.00792348,0.00237 522,-0.00483909,0.00441852,-0.00237522,-0.00483909,0.00441852,0.,0.003 15426,-0.00003948,0.,-0.04358709,0.06242773,0.,-0.00067565,-0.00051260 ,0.,0.04932643,-0.00077943,0.00402256,-0.00049554,0.00077943,0.0040225 6,-0.00049554,0.,-0.00256324,-0.00153664,0.,0.06120449,-0.12583026,0., 0.00051260,0.00105520,0.,-0.06925697,0.13444432,0.00091450,-0.00484027 ,0.00255785,0.00091450,0.00484027,-0.00255785,-0.00800933,0.,0.,-0.004 00336,0.,0.,0.00251161,0.,0.,0.00060596,0.,0.,0.00664752,-0.00200039,- 0.00438498,0.00387588,0.00200039,-0.00438498,0.00387588,0.,-0.03603535 ,0.04957098,0.,0.00274040,0.00004123,0.,0.00205053,-0.00156523,0.,-0.0 0059029,0.00049278,0.,0.04112746,0.00059442,0.00365639,-0.00044029,-0. 00059442,0.00365639,-0.00044029,0.,0.04807513,-0.09694349,0.,-0.002461 87,-0.00126364,0.,0.00198532,-0.00705559,0.,0.00052960,-0.00008594,0., -0.05586624,0.10540110,0.00091450,0.00484027,0.00255785,0.00091450,-0. 00484027,-0.00255785,-0.00400336,0.,0.,-0.00800933,0.,0.,0.00060596,0. ,0.,0.00251161,0.,0.,0.00041860,0.,0.,0.00664752,0.00200039,-0.0043849 8,-0.00387588,-0.00200039,-0.00438498,-0.00387588,0.,0.00274040,-0.000 04123,0.,-0.03603535,-0.04957098,0.,-0.00059029,-0.00049278,0.,0.00205 053,0.00156523,0.,-0.00052279,0.00042528,0.,0.04112746,0.00059442,-0.0 0365639,-0.00044029,-0.00059442,-0.00365639,-0.00044029,0.,0.00246187, -0.00126364,0.,-0.04807513,-0.09694349,0.,-0.00052960,-0.00008594,0.,- 0.00198532,-0.00705559,0.,-0.00042528,0.00082814,0.,0.05586624,0.10540 110||0.00000240,0.,0.00003157,-0.00000240,0.,0.00003157,0.,0.00000124, -0.00002437,0.,-0.00000124,-0.00002437,0.,0.00000466,-0.00000271,0.,-0 .00000466,-0.00000271,0.,-0.00000957,-0.00000450,0.,0.00000957,-0.0000 0450|||@ ON THE SURVIVAL OF THE FITTEST - "STRONG REPRESENTATIVES FROM EACH PAST ERA THRIVE TODAY, SUCH AS PROGRAMMING IN THE THIRTY YEAR OLD LANGUAGE KNOWN AS FORTRAN, AND EVEN IN THE ANCIENT SCRIPT KNOWN AS DIRECT MACHINE CODE. SOME PEOPLE MIGHT LOOK ON SUCH RELICS AS LIVING FOSSILS; OTHERS WOULD POINT OUT THAT EVEN A VERY OLD SPECIES MIGHT STILL BE FILLING A PARTICULAR ECOLOGICAL NICHE." -- ALAN KAY, SCI.AM. SEPTEMBER 1984 Job cpu time: 0 days 0 hours 0 minutes 31.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 29 18:00:28 2014.