Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4412. 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. 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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 20-Oct-2014 ****************************************** %chk=H:\3rd year labs inorganic\project\AL2CL4BR2_CISBR_C2V_freq1.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_cisbr_c2v_frequency ----------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 0. 1.62294 0.46248 Al 0. -1.62294 0.46248 Br 0. -2.7512 -1.51261 Br 0. 2.7512 -1.51261 Cl 1.62707 0. 0.46263 Cl -1.62707 0. 0.46263 Cl 0. 2.63061 2.2979 Cl 0. -2.63061 2.2979 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 0.000000 1.622936 0.462484 2 13 0 0.000000 -1.622936 0.462484 3 35 0 0.000000 -2.751202 -1.512609 4 35 0 0.000000 2.751202 -1.512609 5 17 0 1.627069 0.000000 0.462625 6 17 0 -1.627069 0.000000 0.462625 7 17 0 0.000000 2.630605 2.297904 8 17 0 0.000000 -2.630605 2.297904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245872 0.000000 3 Br 4.799383 2.274638 0.000000 4 Br 2.274638 4.799383 5.502404 0.000000 5 Cl 2.298102 2.298102 3.757395 3.757395 0.000000 6 Cl 2.298102 2.298102 3.757395 3.757395 3.254138 7 Cl 2.093839 4.632643 6.594229 3.812421 3.596621 8 Cl 4.632643 2.093839 3.812421 6.594229 3.596621 6 7 8 6 Cl 0.000000 7 Cl 3.596621 0.000000 8 Cl 3.596621 5.261210 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.622936 0.462484 2 13 0 0.000000 -1.622936 0.462484 3 35 0 0.000000 -2.751202 -1.512609 4 35 0 0.000000 2.751202 -1.512609 5 17 0 1.627069 0.000000 0.462625 6 17 0 -1.627069 0.000000 0.462625 7 17 0 0.000000 2.630605 2.297904 8 17 0 0.000000 -2.630605 2.297904 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5371437 0.2519409 0.1961489 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 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 4 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 5 17 No pseudopotential on this center. 6 17 No pseudopotential on this center. 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 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 **** 4 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 **** 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 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 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 825.7453023773 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 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) = -2352.41626581 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 8.42D-01. 15 vectors produced by pass 2 Test12= 2.52D-14 6.67D-09 XBig12= 3.43D-01 1.53D-01. 15 vectors produced by pass 3 Test12= 2.52D-14 6.67D-09 XBig12= 1.40D-02 2.31D-02. 15 vectors produced by pass 4 Test12= 2.52D-14 6.67D-09 XBig12= 9.01D-05 1.78D-03. 15 vectors produced by pass 5 Test12= 2.52D-14 6.67D-09 XBig12= 3.00D-07 1.12D-04. 11 vectors produced by pass 6 Test12= 2.52D-14 6.67D-09 XBig12= 5.64D-10 3.89D-06. 3 vectors produced by pass 7 Test12= 2.52D-14 6.67D-09 XBig12= 1.30D-12 1.79D-07. 2 vectors produced by pass 8 Test12= 2.52D-14 6.67D-09 XBig12= 2.35D-15 1.03D-08. InvSVY: IOpt=1 It= 1 EMax= 2.94D-15 Solved reduced A of dimension 106 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 0.73930 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 19.16200 19.51567 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.289962 -0.043782 -0.002275 0.449269 0.199070 0.199070 2 Al -0.043782 11.289962 0.449269 -0.002275 0.199070 0.199070 3 Br -0.002275 0.449269 6.755365 0.000004 -0.018078 -0.018078 4 Br 0.449269 -0.002275 0.000004 6.755365 -0.018078 -0.018078 5 Cl 0.199070 0.199070 -0.018078 -0.018078 16.884113 -0.050100 6 Cl 0.199070 0.199070 -0.018078 -0.018078 -0.050100 16.884113 7 Cl 0.420135 -0.004531 -0.000003 -0.017297 -0.018398 -0.018398 8 Cl -0.004531 0.420135 -0.017297 -0.000003 -0.018398 -0.018398 7 8 1 Al 0.420135 -0.004531 2 Al -0.004531 0.420135 3 Br -0.000003 -0.017297 4 Br -0.017297 -0.000003 5 Cl -0.018398 -0.018398 6 Cl -0.018398 -0.018398 7 Cl 16.823446 0.000022 8 Cl 0.000022 16.823446 Mulliken charges: 1 1 Al 0.493083 2 Al 0.493083 3 Br -0.148906 4 Br -0.148906 5 Cl -0.159200 6 Cl -0.159200 7 Cl -0.184977 8 Cl -0.184977 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.493083 2 Al 0.493083 3 Br -0.148906 4 Br -0.148906 5 Cl -0.159200 6 Cl -0.159200 7 Cl -0.184977 8 Cl -0.184977 APT charges: 1 1 Al 1.822766 2 Al 1.822766 3 Br -0.516089 4 Br -0.516089 5 Cl -0.722413 6 Cl -0.722413 7 Cl -0.584264 8 Cl -0.584264 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Al 1.822766 2 Al 1.822766 3 Br -0.516089 4 Br -0.516089 5 Cl -0.722413 6 Cl -0.722413 7 Cl -0.584264 8 Cl -0.584264 Electronic spatial extent (au): = 2834.4851 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1870 Tot= 0.1870 Quadrupole moment (field-independent basis, Debye-Ang): XX= -102.9070 YY= -116.8635 ZZ= -114.4950 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.5148 YY= -5.4417 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= -115.3400 XYY= 0.0000 XXY= 0.0000 XXZ= -32.7952 XZZ= 0.0000 YZZ= 0.0000 YYZ= -38.0361 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -521.2826 YYYY= -3095.6846 ZZZZ= -1429.0165 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -572.4299 XXZZ= -330.6487 YYZZ= -767.7762 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 8.257453023773D+02 E-N=-7.234916869876D+03 KE= 2.329923316209D+03 Symmetry A1 KE= 1.052371198010D+03 Symmetry A2 KE= 1.119188927935D+02 Symmetry B1 KE= 4.820991117754D+02 Symmetry B2 KE= 6.835341136301D+02 Exact polarizability: 78.137 0.000 117.600 0.000 0.000 118.633 Approx polarizability: 111.005 0.000 143.171 0.000 0.000 171.701 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 -2.4692 -0.0034 -0.0032 -0.0031 0.9519 Low frequencies --- 17.0927 50.8319 78.6209 Diagonal vibrational polarizability: 41.1341280 98.4933725 74.0094792 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 -- 17.0927 50.8318 78.6209 Red. masses -- 51.8367 43.4084 42.2947 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 13 0.00 0.00 0.09 0.12 0.00 0.00 0.00 0.13 -0.02 2 13 0.00 0.00 0.09 -0.12 0.00 0.00 0.00 -0.13 -0.02 3 35 0.00 0.41 -0.15 0.31 0.00 0.00 0.00 -0.29 0.06 4 35 0.00 -0.41 -0.15 -0.31 0.00 0.00 0.00 0.29 0.06 5 17 0.00 0.00 0.39 0.00 -0.12 0.00 -0.08 0.00 0.15 6 17 0.00 0.00 0.39 0.00 0.12 0.00 0.08 0.00 0.15 7 17 0.00 0.37 -0.12 0.61 0.00 0.00 0.00 0.55 -0.25 8 17 0.00 -0.37 -0.12 -0.61 0.00 0.00 0.00 -0.55 -0.25 4 5 6 B2 B1 B2 Frequencies -- 98.8179 103.6195 120.5725 Red. masses -- 42.0414 37.8936 38.6576 Frc consts -- 0.2419 0.2397 0.3311 IR Inten -- 0.1989 2.7216 12.8822 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 -0.15 -0.36 -0.24 0.00 0.00 0.00 -0.28 -0.01 2 13 0.00 -0.15 0.36 -0.24 0.00 0.00 0.00 -0.28 0.01 3 35 0.00 0.30 0.15 0.21 0.00 0.00 0.00 0.06 -0.23 4 35 0.00 0.30 -0.15 0.21 0.00 0.00 0.00 0.06 0.23 5 17 0.00 -0.17 0.00 -0.31 0.00 -0.55 0.00 -0.29 0.00 6 17 0.00 -0.17 0.00 -0.31 0.00 0.55 0.00 -0.29 0.00 7 17 0.00 -0.38 -0.25 0.03 0.00 0.00 0.00 0.37 -0.38 8 17 0.00 -0.38 0.25 0.03 0.00 0.00 0.00 0.37 0.38 7 8 9 B1 A2 A1 Frequencies -- 122.2697 156.8088 158.4711 Red. masses -- 34.1986 31.3183 41.2408 Frc consts -- 0.3012 0.4537 0.6102 IR Inten -- 6.0111 0.0000 5.1930 Atom AN X Y Z X Y Z X Y Z 1 13 0.25 0.00 0.00 -0.53 0.00 0.00 0.00 -0.06 0.15 2 13 0.25 0.00 0.00 0.53 0.00 0.00 0.00 0.06 0.15 3 35 -0.05 0.00 0.00 -0.09 0.00 0.00 0.00 0.17 0.22 4 35 -0.05 0.00 0.00 0.09 0.00 0.00 0.00 -0.17 0.22 5 17 0.35 0.00 -0.35 0.00 0.38 0.00 0.02 0.00 -0.55 6 17 0.35 0.00 0.35 0.00 -0.38 0.00 -0.02 0.00 -0.55 7 17 -0.43 0.00 0.00 0.26 0.00 0.00 0.00 0.30 -0.05 8 17 -0.43 0.00 0.00 -0.26 0.00 0.00 0.00 -0.30 -0.05 10 11 12 A1 A2 B2 Frequencies -- 194.0022 263.9330 278.9865 Red. masses -- 35.0366 31.0094 38.2860 Frc consts -- 0.7769 1.2727 1.7557 IR Inten -- 1.5148 0.0000 25.5341 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 -0.39 -0.17 0.50 0.00 0.00 0.00 -0.11 -0.18 2 13 0.00 0.39 -0.17 -0.50 0.00 0.00 0.00 -0.11 0.18 3 35 0.00 0.02 0.18 -0.01 0.00 0.00 0.00 -0.10 -0.19 4 35 0.00 -0.02 0.18 0.01 0.00 0.00 0.00 -0.10 0.19 5 17 0.27 0.00 0.14 0.00 0.50 0.00 0.00 0.52 0.00 6 17 -0.27 0.00 0.14 0.00 -0.50 0.00 0.00 0.52 0.00 7 17 0.00 -0.14 -0.42 0.04 0.00 0.00 0.00 -0.20 -0.32 8 17 0.00 0.14 -0.42 -0.04 0.00 0.00 0.00 -0.20 0.32 13 14 15 A1 B1 B2 Frequencies -- 308.5898 413.2428 419.9329 Red. masses -- 36.3832 29.3580 30.2088 Frc consts -- 2.0413 2.9538 3.1387 IR Inten -- 2.1969 149.0736 409.4201 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 -0.05 0.13 0.59 0.00 0.00 0.00 0.60 -0.23 2 13 0.00 0.05 0.13 0.59 0.00 0.00 0.00 0.60 0.23 3 35 0.00 -0.07 -0.12 -0.02 0.00 0.00 0.00 -0.07 -0.12 4 35 0.00 0.07 -0.12 -0.02 0.00 0.00 0.00 -0.07 0.12 5 17 0.63 0.00 -0.03 -0.38 0.00 0.00 0.00 -0.21 0.00 6 17 -0.63 0.00 -0.03 -0.38 0.00 0.00 0.00 -0.21 0.00 7 17 0.00 0.15 0.20 -0.04 0.00 0.00 0.00 -0.09 -0.12 8 17 0.00 -0.15 0.20 -0.04 0.00 0.00 0.00 -0.09 0.12 16 17 18 A1 B2 A1 Frequencies -- 461.1730 570.3235 582.3297 Red. masses -- 29.5983 29.4400 29.3158 Frc consts -- 3.7089 5.6420 5.8572 IR Inten -- 35.7505 33.7201 276.5619 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.61 -0.26 0.00 0.15 0.59 0.00 0.19 0.58 2 13 0.00 -0.61 -0.26 0.00 0.15 -0.59 0.00 -0.19 0.58 3 35 0.00 0.07 0.11 0.00 0.03 0.06 0.00 -0.02 -0.05 4 35 0.00 -0.07 0.11 0.00 0.03 -0.06 0.00 0.02 -0.05 5 17 0.19 0.00 0.02 0.00 -0.01 0.00 0.03 0.00 -0.02 6 17 -0.19 0.00 0.02 0.00 -0.01 0.00 -0.03 0.00 -0.02 7 17 0.00 -0.07 -0.08 0.00 -0.17 -0.31 0.00 -0.17 -0.31 8 17 0.00 0.07 -0.08 0.00 -0.17 0.31 0.00 0.17 -0.31 ------------------- - 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 35 and mass 78.91834 Atom 4 has atomic number 35 and mass 78.91834 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 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 -- 3359.885247163.351009200.87213 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 0.25194 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= -2352.393699 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 0.253414D+16 15.403830 35.468629 Total V=0 0.103303D+21 20.014111 46.084195 Vib (Bot) 0.367038D+01 0.564711 1.300295 Vib (Bot) 1 0.121202D+02 1.083509 2.494871 Vib (Bot) 2 0.406647D+01 0.609218 1.402776 Vib (Bot) 3 0.262001D+01 0.418302 0.963177 Vib (Bot) 4 0.207730D+01 0.317499 0.731069 Vib (Bot) 5 0.197918D+01 0.296485 0.682682 Vib (Bot) 6 0.169467D+01 0.229085 0.527487 Vib (Bot) 7 0.167048D+01 0.222841 0.513111 Vib (Bot) 8 0.129050D+01 0.110759 0.255031 Vib (Bot) 9 0.127632D+01 0.105960 0.243982 Vib (Bot) 10 0.103012D+01 0.012889 0.029679 Vib (Bot) 11 0.734481D+00 -0.134020 -0.308592 Vib (Bot) 12 0.689512D+00 -0.161458 -0.371772 Vib (Bot) 13 0.613265D+00 -0.212352 -0.488958 Vib (Bot) 14 0.427090D+00 -0.369480 -0.850760 Vib (Bot) 15 0.418158D+00 -0.378659 -0.871895 Vib (Bot) 16 0.368458D+00 -0.433612 -0.998428 Vib (Bot) 17 0.269770D+00 -0.569006 -1.310185 Vib (Bot) 18 0.261066D+00 -0.583250 -1.342982 Vib (V=0) 0.149621D+06 5.174992 11.915860 Vib (V=0) 1 0.126305D+02 1.101420 2.536113 Vib (V=0) 2 0.459710D+01 0.662484 1.525425 Vib (V=0) 3 0.316729D+01 0.500688 1.152876 Vib (V=0) 4 0.263663D+01 0.421049 0.969500 Vib (V=0) 5 0.254136D+01 0.405066 0.932699 Vib (V=0) 6 0.226689D+01 0.355430 0.818409 Vib (V=0) 7 0.224370D+01 0.350966 0.808128 Vib (V=0) 8 0.188398D+01 0.275076 0.633386 Vib (V=0) 9 0.187077D+01 0.272019 0.626348 Vib (V=0) 10 0.164506D+01 0.216181 0.497775 Vib (V=0) 11 0.138852D+01 0.142551 0.328236 Vib (V=0) 12 0.135172D+01 0.130887 0.301378 Vib (V=0) 13 0.129126D+01 0.111014 0.255619 Vib (V=0) 14 0.115758D+01 0.063550 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 0.266349D+07 6.425451 14.795148 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000000 -0.000001185 0.000024198 2 13 0.000000000 0.000001185 0.000024198 3 35 0.000000000 -0.000009490 0.000004492 4 35 0.000000000 0.000009490 0.000004492 5 17 0.000002387 0.000000000 -0.000031385 6 17 -0.000002387 0.000000000 -0.000031385 7 17 0.000000000 -0.000004678 0.000002694 8 17 0.000000000 0.000004678 0.000002694 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031385 RMS 0.000011962 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= 54.03 degrees. ClnCor: largest displacement from symmetrization is 4.31D-10 for atom 4. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 8.06D-29 for atom 5. TrRot= 0.000000 0.000000 -0.001140 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y1 3.06690 0.00000 0.00000 -0.00003 -0.00003 3.06687 Z1 0.87397 0.00002 0.00000 -0.00058 -0.00172 0.87224 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 -3.06690 0.00000 0.00000 0.00003 0.00003 -3.06687 Z2 0.87397 0.00002 0.00000 -0.00058 -0.00172 0.87224 X3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y3 -5.19902 -0.00001 0.00000 -0.02360 -0.02360 -5.22262 Z3 -2.85842 0.00000 0.00000 0.01293 0.01179 -2.84663 X4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y4 5.19902 0.00001 0.00000 0.02360 0.02360 5.22262 Z4 -2.85842 0.00000 0.00000 0.01293 0.01179 -2.84663 X5 3.07471 0.00000 0.00000 0.00003 0.00003 3.07475 Y5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z5 0.87423 -0.00003 0.00000 -0.01916 -0.02030 0.85393 X6 -3.07471 0.00000 0.00000 -0.00003 -0.00003 -3.07475 Y6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z6 0.87423 -0.00003 0.00000 -0.01916 -0.02030 0.85393 X7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y7 4.97112 0.00000 0.00000 -0.02174 -0.02174 4.94938 Z7 4.34241 0.00000 0.00000 0.01138 0.01024 4.35265 X8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y8 -4.97112 0.00000 0.00000 0.02174 0.02174 -4.94938 Z8 4.34241 0.00000 0.00000 0.01138 0.01024 4.35265 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.023601 0.001800 NO RMS Displacement 0.011863 0.001200 NO Predicted change in Energy=-1.001833D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-283|Freq|RB3LYP|Gen|Al2Br2Cl4|SK5812|20-Oct -2014|0||# freq b3lyp/gen geom=connectivity gfinput pseudo=read||al2cl 4br2_cisbr_c2v_frequency||0,1|Al,0.,1.622936,0.462484|Al,0.,-1.622936, 0.462484|Br,0.,-2.751202,-1.512609|Br,0.,2.751202,-1.512609|Cl,1.62706 9,0.,0.462625|Cl,-1.627069,0.,0.462625|Cl,0.,2.630605,2.297904|Cl,0.,- 2.630605,2.297904||Version=EM64W-G09RevD.01|State=1-A1|HF=-2352.416265 8|RMSD=4.933e-009|RMSF=1.196e-005|ZeroPoint=0.0100231|Thermal=0.022567 3|Dipole=0.,0.,0.0735774|DipoleDeriv=1.3036463,0.,0.,0.,2.2742307,-0.0 17569,0.,-0.0301377,1.8904203,1.3036463,0.,0.,0.,2.2742307,0.017569,0. ,0.0301377,1.8904203,-0.2897132,0.,0.,0.,-0.5371909,-0.2118925,0.,-0.3 049313,-0.7213616,-0.2897132,0.,0.,0.,-0.5371909,0.2118925,0.,0.304931 3,-0.7213616,-0.7023153,0.,-0.0220518,0.,-1.1518144,0.,-0.0118229,0.,- 0.3131091,-0.7023153,0.,0.0220518,0.,-1.1518144,0.,0.0118229,0.,-0.313 1091,-0.3116178,0.,0.,0.,-0.5852254,-0.2359276,0.,-0.3124639,-0.855949 6,-0.3116178,0.,0.,0.,-0.5852254,0.2359276,0.,0.3124639,-0.8559496|Pol ar=78.1371622,0.,117.5999542,0.,0.,118.6325348|PG=C02V [SGV(Al2Br2Cl2) ,SGV'(Cl2)]|NImag=0||0.07915890,0.,0.15623287,0.,0.01243511,0.23867148 ,0.03627980,0.,0.,0.07915890,0.,-0.02302430,0.00017770,0.,0.15623287,0 .,-0.00017770,0.00562970,0.,-0.01243511,0.23867148,-0.00400340,0.,0.,- 0.00800936,0.,0.,0.00664752,0.,0.00274047,-0.00004120,0.,-0.03603853,- 0.04957296,0.,0.04113109,0.,0.00246173,-0.00126348,0.,-0.04807709,-0.0 9694026,0.,0.05586830,0.10539741,-0.00800936,0.,0.,-0.00400340,0.,0.,0 .00041861,0.,0.,0.00664752,0.,-0.03603853,0.04957296,0.,0.00274047,0.0 0004120,0.,-0.00052280,-0.00042529,0.,0.04113109,0.,0.04807709,-0.0969 4026,0.,-0.00246173,-0.00126348,0.,0.00042529,0.00082807,0.,-0.0558683 0,0.10539741,-0.04489015,0.02452443,-0.00001797,-0.04489015,-0.0245244 3,-0.00001797,0.00091453,-0.00200036,-0.00059435,0.00091453,0.00200036 ,-0.00059435,0.10657826,0.01434151,-0.02974079,0.00015995,-0.01434151, -0.02974079,-0.00015995,-0.00484033,-0.00438522,-0.00365623,0.00484033 ,-0.00438522,0.00365623,0.,0.07017869,-0.00041845,0.00048448,-0.009363 25,-0.00041845,-0.00048448,-0.00936325,-0.00255775,-0.00387577,-0.0004 4011,-0.00255775,0.00387577,-0.00044011,-0.00011663,0.,0.01672295,-0.0 4489015,-0.02452443,0.00001797,-0.04489015,0.02452443,0.00001797,0.000 91453,0.00200036,0.00059435,0.00091453,-0.00200036,0.00059435,-0.02068 391,0.,0.00021774,0.10657826,-0.01434151,-0.02974079,0.00015995,0.0143 4151,-0.02974079,-0.00015995,0.00484033,-0.00438522,-0.00365623,-0.004 84033,-0.00438522,0.00365623,0.,0.00775095,0.,0.,0.07017869,0.00041845 ,0.00048448,-0.00936325,0.00041845,-0.00048448,-0.00936325,0.00255775, -0.00387577,-0.00044011,0.00255775,0.00387577,-0.00044011,-0.00021774, 0.,0.00387524,0.00011663,0.,0.01672295,-0.00904672,0.,0.,-0.00459893,0 .,0.,0.00060596,0.,0.,0.00251162,0.,0.,0.00102844,0.00539154,0.0029256 5,0.00102844,-0.00539154,-0.00292565,0.00792347,0.,-0.04358312,-0.0624 2503,0.,0.00315420,0.00003945,0.,-0.00059029,-0.00052956,0.,0.00205051 ,0.00198561,0.00237524,-0.00483881,-0.00441861,-0.00237524,-0.00483881 ,-0.00441861,0.,0.04932197,0.,-0.06120179,-0.12583413,0.,0.00256340,-0 .00153681,0.,-0.00049282,-0.00008594,0.,-0.00156493,-0.00705559,0.0007 7951,-0.00402273,-0.00049574,-0.00077951,-0.00402273,-0.00049574,0.,0. 06925417,0.13444867,-0.00459893,0.,0.,-0.00904672,0.,0.,0.00251162,0., 0.,0.00060596,0.,0.,0.00102844,-0.00539154,0.00292565,0.00102844,0.005 39154,-0.00292565,0.00054772,0.,0.,0.00792347,0.,0.00315420,-0.0000394 5,0.,-0.04358312,0.06242503,0.,0.00205051,-0.00198561,0.,-0.00059029,0 .00052956,-0.00237524,-0.00483881,0.00441861,0.00237524,-0.00483881,0. 00441861,0.,-0.00067564,-0.00051258,0.,0.04932197,0.,-0.00256340,-0.00 153681,0.,0.06120179,-0.12583413,0.,0.00156493,-0.00705559,0.,0.000492 82,-0.00008594,0.00077951,0.00402273,-0.00049574,-0.00077951,0.0040227 3,-0.00049574,0.,0.00051258,0.00105529,0.,-0.06925417,0.13444867||0.,0 .00000118,-0.00002420,0.,-0.00000118,-0.00002420,0.,0.00000949,-0.0000 0449,0.,-0.00000949,-0.00000449,-0.00000239,0.,0.00003138,0.00000239,0 .,0.00003138,0.,0.00000468,-0.00000269,0.,-0.00000468,-0.00000269|||@ ... SUBJECTS WHICH DISCLOSE THEIR FULL POWER, MEANING AND BEAUTY AS SOON AS THEY ARE PRESENTED TO THE MIND HAVE VERY LITTLE OF THOSE QUALITIES TO DISCLOSE. -- CHARLES DUTTON (1882) Job cpu time: 0 days 0 hours 0 minutes 28.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 20 14:57:53 2014.