Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3804. 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=\\icnas2.cc.ic.ac.uk\lmf12\Desktop\3rdyearlab\LAB WEEK\FREQUENCY ANALYSIS\L F_AL2CL2BR2_3RD_ISO_FRE.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; --------------------------------------- Al2Cl2Br2 3rd Isomer Frequency Analysis --------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 0. 0. 1.65129 Al 0. 0. -0.5311 Cl 0. 1.82982 2.94354 Cl 0. -1.82982 2.94354 Cl -1.09127 0. 0.56018 Cl 1.09127 0. 0.56018 Br 0. -1.9522 -1.90984 Br 0. 1.9522 -1.90984 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 0.000000 1.651293 2 13 0 0.000000 0.000000 -0.531104 3 17 0 0.000000 1.829816 2.943536 4 17 0 0.000000 -1.829816 2.943536 5 17 0 -1.091273 0.000000 0.560178 6 17 0 1.091273 0.000000 0.560178 7 35 0 0.000000 -1.952197 -1.909839 8 35 0 0.000000 1.952197 -1.909839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.182397 0.000000 3 Cl 2.240115 3.927003 0.000000 4 Cl 2.240115 3.927003 3.659631 0.000000 5 Cl 1.543182 1.543299 3.196795 3.196795 0.000000 6 Cl 1.543182 1.543299 3.196795 3.196795 2.182546 7 Br 4.061125 2.389976 6.152956 4.854918 3.332106 8 Br 4.061125 2.389976 4.854918 6.152956 3.332106 6 7 8 6 Cl 0.000000 7 Br 3.332106 0.000000 8 Br 3.332106 3.904393 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[C2(AlAl),SGV(Br2Cl2),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 0.000000 1.651293 2 13 0 0.000000 0.000000 -0.531104 3 17 0 0.000000 1.829816 2.943536 4 17 0 0.000000 -1.829816 2.943536 5 17 0 -1.091273 0.000000 0.560178 6 17 0 1.091273 0.000000 0.560178 7 35 0 0.000000 -1.952197 -1.909839 8 35 0 0.000000 1.952197 -1.909839 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5499340 0.3699310 0.2385494 General basis read from cards: (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 13 No pseudopotential on this center. 2 13 No pseudopotential on this center. 3 17 No pseudopotential on this center. 4 17 No pseudopotential on this center. 5 17 No pseudopotential on this center. 6 17 No pseudopotential on this center. 7 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 8 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 7 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 8 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** There are 54 symmetry adapted cartesian basis functions of A1 symmetry. There are 14 symmetry adapted cartesian basis functions of A2 symmetry. There are 29 symmetry adapted cartesian basis functions of B1 symmetry. There are 33 symmetry adapted cartesian basis functions of B2 symmetry. There are 50 symmetry adapted basis functions of A1 symmetry. There are 14 symmetry adapted basis functions of A2 symmetry. There are 28 symmetry adapted basis functions of B1 symmetry. There are 32 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 1003.9506970856 Hartrees. NAtoms= 8 NActive= 8 NUniq= 5 SFac= 2.56D+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= 707 LenP2D= 4507. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 2.03D-03 NBF= 50 14 28 32 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 50 14 28 32 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) (A1) (A1) (B1) (B2) (A1) (A1) (B1) (A1) (B1) (B2) (A2) (B2) (A1) (A1) (B1) (B2) (A2) (A1) (A1) (A1) (B1) (A1) (B1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (B1) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (B1) (A2) (A2) (B2) (B2) Virtual (A1) (B2) (A1) (A1) (B1) (B1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (A1) (B1) (A1) (B2) (B1) (A2) (B1) (B2) (A1) (B2) (A1) (A1) (A1) (A2) (A2) (B1) (B2) (A2) (B2) (B1) (A1) (A1) (B1) (B2) (A1) (B2) (B2) (A1) (B1) (A1) (B1) (A2) (B2) (B2) (A2) (A1) (A1) (B1) (B1) (A2) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (B1) (A1) (A1) (A1) (B2) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=37771532. 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. EnCoef did 1 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2351.17244521 A.U. after 14 cycles NFock= 14 Conv=0.60D-08 -V/T= 2.0057 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= 707 LenP2D= 4507. 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=37703438. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 18. 18 vectors produced by pass 0 Test12= 2.10D-14 5.56D-09 XBig12= 1.10D+02 5.25D+00. AX will form 18 AO Fock derivatives at one time. 18 vectors produced by pass 1 Test12= 2.10D-14 5.56D-09 XBig12= 1.15D+01 6.73D-01. 18 vectors produced by pass 2 Test12= 2.10D-14 5.56D-09 XBig12= 2.27D-01 1.31D-01. 18 vectors produced by pass 3 Test12= 2.10D-14 5.56D-09 XBig12= 3.17D-03 1.22D-02. 18 vectors produced by pass 4 Test12= 2.10D-14 5.56D-09 XBig12= 9.62D-06 5.07D-04. 18 vectors produced by pass 5 Test12= 2.10D-14 5.56D-09 XBig12= 3.96D-08 3.94D-05. 12 vectors produced by pass 6 Test12= 2.10D-14 5.56D-09 XBig12= 8.41D-11 1.69D-06. 3 vectors produced by pass 7 Test12= 2.10D-14 5.56D-09 XBig12= 1.68D-13 8.46D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 123 with 18 vectors. Isotropic polarizability for W= 0.000000 97.55 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) (A1) (A1) (B1) (B2) (A1) (A1) (B1) (A1) (B1) (B2) (A2) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (A1) (A1) (B1) (B1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (B1) (A1) (A1) (B2) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (A2) (B2) Virtual (A1) (B2) (B1) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (A1) (B1) (B1) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (B1) (A2) (B2) (A2) (B1) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B1) (B1) (A2) (B2) (A1) (A2) (B2) (B1) (A1) (A2) (A1) (B1) (A1) (B1) (B2) (A2) (B2) (A1) (B2) (A1) (B1) (B1) (A1) (A1) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.62134-101.62132-101.52319-101.52319 -56.14038 Alpha occ. eigenvalues -- -56.13563 -9.61152 -9.61146 -9.45517 -9.45516 Alpha occ. eigenvalues -- -7.36494 -7.36493 -7.36449 -7.36438 -7.35853 Alpha occ. eigenvalues -- -7.35847 -7.21482 -7.21481 -7.21033 -7.21031 Alpha occ. eigenvalues -- -7.21019 -7.21018 -4.30075 -4.29941 -2.86090 Alpha occ. eigenvalues -- -2.85765 -2.85606 -2.85294 -2.83644 -2.83546 Alpha occ. eigenvalues -- -1.19048 -1.03445 -0.82007 -0.81068 -0.77248 Alpha occ. eigenvalues -- -0.76177 -0.68107 -0.67141 -0.64736 -0.61942 Alpha occ. eigenvalues -- -0.53105 -0.47297 -0.41949 -0.38665 -0.38314 Alpha occ. eigenvalues -- -0.35160 -0.34495 -0.34076 -0.33111 -0.32176 Alpha occ. eigenvalues -- -0.32070 -0.31770 -0.30778 -0.29869 Alpha virt. eigenvalues -- -0.06353 -0.00703 -0.00467 -0.00307 0.01730 Alpha virt. eigenvalues -- 0.02582 0.04051 0.04964 0.06335 0.07361 Alpha virt. eigenvalues -- 0.10010 0.13834 0.15557 0.15817 0.17126 Alpha virt. eigenvalues -- 0.20538 0.22679 0.24421 0.24513 0.26867 Alpha virt. eigenvalues -- 0.27357 0.27392 0.36998 0.37074 0.39319 Alpha virt. eigenvalues -- 0.41058 0.41469 0.42445 0.46776 0.47152 Alpha virt. eigenvalues -- 0.48468 0.51934 0.55147 0.55569 0.56325 Alpha virt. eigenvalues -- 0.56822 0.60677 0.60760 0.60779 0.62090 Alpha virt. eigenvalues -- 0.66535 0.67881 0.68672 0.70464 0.71712 Alpha virt. eigenvalues -- 0.77110 0.80730 0.83088 0.84286 0.86870 Alpha virt. eigenvalues -- 0.86963 0.87695 0.87780 0.90688 0.93147 Alpha virt. eigenvalues -- 0.93894 0.99646 1.02940 1.03174 1.09927 Alpha virt. eigenvalues -- 1.13605 1.14522 1.24961 1.28926 1.46215 Alpha virt. eigenvalues -- 1.55848 1.66915 1.71313 19.35432 19.42868 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 12.259132 -0.487847 0.400064 0.400064 0.343467 0.343467 2 Al -0.487847 12.433158 -0.017199 -0.017199 0.293200 0.293200 3 Cl 0.400064 -0.017199 16.958562 -0.021851 -0.026809 -0.026809 4 Cl 0.400064 -0.017199 -0.021851 16.958562 -0.026809 -0.026809 5 Cl 0.343467 0.293200 -0.026809 -0.026809 15.881968 -0.188998 6 Cl 0.343467 0.293200 -0.026809 -0.026809 -0.188998 15.881968 7 Br -0.017618 0.441983 -0.000053 -0.000193 -0.026533 -0.026533 8 Br -0.017618 0.441983 -0.000193 -0.000053 -0.026533 -0.026533 7 8 1 Al -0.017618 -0.017618 2 Al 0.441983 0.441983 3 Cl -0.000053 -0.000193 4 Cl -0.000193 -0.000053 5 Cl -0.026533 -0.026533 6 Cl -0.026533 -0.026533 7 Br 6.861433 -0.023345 8 Br -0.023345 6.861433 Mulliken charges: 1 1 Al -0.223111 2 Al -0.381279 3 Cl -0.265711 4 Cl -0.265711 5 Cl 0.777047 6 Cl 0.777047 7 Br -0.209141 8 Br -0.209141 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al -0.223111 2 Al -0.381279 3 Cl -0.265711 4 Cl -0.265711 5 Cl 0.777047 6 Cl 0.777047 7 Br -0.209141 8 Br -0.209141 APT charges: 1 1 Al 1.496265 2 Al 1.451186 3 Cl -0.615067 4 Cl -0.615067 5 Cl -0.297945 6 Cl -0.297945 7 Br -0.560713 8 Br -0.560713 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Al 1.496265 2 Al 1.451186 3 Cl -0.615067 4 Cl -0.615067 5 Cl -0.297945 6 Cl -0.297945 7 Br -0.560713 8 Br -0.560713 Electronic spatial extent (au): = 2406.6842 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1311 Tot= 0.1311 Quadrupole moment (field-independent basis, Debye-Ang): XX= -95.2826 YY= -117.7314 ZZ= -127.1347 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 18.1003 YY= -4.3485 ZZ= -13.7518 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -162.3908 XYY= 0.0000 XXY= 0.0000 XXZ= -36.8035 XZZ= 0.0000 YZZ= 0.0000 YYZ= -49.3810 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -275.0198 YYYY= -1397.9487 ZZZZ= -2623.6598 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -280.4684 XXZZ= -451.0099 YYZZ= -692.2403 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.003950697086D+03 E-N=-7.592290858633D+03 KE= 2.337833424922D+03 Symmetry A1 KE= 1.235322484237D+03 Symmetry A2 KE= 9.327581966108D+01 Symmetry B1 KE= 5.054993179381D+02 Symmetry B2 KE= 5.037358030858D+02 Exact polarizability: 65.314 0.000 115.723 0.000 0.000 111.610 Approx polarizability: 95.536 0.000 170.767 0.000 0.000 143.195 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 707 LenP2D= 4507. 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 --- -823.2946 -629.6870 -622.2401 -595.9284 -0.0022 -0.0004 Low frequencies --- 0.0022 56.2781 59.5708 ****** 4 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 22.7678262 65.5413328 39.9701617 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 B2 A2 B1 Frequencies -- -823.2946 -588.8687 -584.8257 Red. masses -- 30.4454 36.3603 32.0574 Frc consts -- 12.1586 7.4287 6.4600 IR Inten -- 97.1521 0.0000 0.0861 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.53 0.00 0.00 0.00 0.00 -0.44 0.00 0.00 2 13 0.00 0.53 0.00 0.00 0.00 0.00 0.53 0.00 0.00 3 17 0.00 0.03 0.01 -0.11 0.00 0.00 0.15 0.00 0.00 4 17 0.00 0.03 -0.01 0.11 0.00 0.00 0.15 0.00 0.00 5 17 0.00 -0.46 0.00 0.00 0.69 0.00 0.04 0.00 -0.48 6 17 0.00 -0.46 0.00 0.00 -0.69 0.00 0.04 0.00 0.48 7 35 0.00 0.01 0.00 0.13 0.00 0.00 -0.10 0.00 0.00 8 35 0.00 0.01 0.00 -0.13 0.00 0.00 -0.10 0.00 0.00 4 5 6 B2 A1 A2 Frequencies -- -578.8301 88.3693 89.8527 Red. masses -- 27.6152 54.0402 41.3396 Frc consts -- 5.4513 0.2486 0.1966 IR Inten -- 0.5339 0.6447 0.0000 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.68 0.00 0.00 0.00 0.31 0.00 0.00 0.00 2 13 0.00 -0.72 0.00 0.00 0.00 0.08 0.00 0.00 0.00 3 17 0.00 -0.01 0.08 0.00 -0.07 0.41 0.65 0.00 0.00 4 17 0.00 -0.01 -0.08 0.00 0.07 0.41 -0.65 0.00 0.00 5 17 0.00 -0.02 0.00 0.10 0.00 0.20 0.00 -0.01 0.00 6 17 0.00 -0.02 0.00 -0.10 0.00 0.20 0.00 0.01 0.00 7 35 0.00 0.02 -0.07 0.00 0.34 -0.34 0.27 0.00 0.00 8 35 0.00 0.02 0.07 0.00 -0.34 -0.34 -0.27 0.00 0.00 7 8 9 B2 A1 B1 Frequencies -- 92.9487 131.3026 158.3060 Red. masses -- 43.3300 44.9151 34.5295 Frc consts -- 0.2206 0.4562 0.5098 IR Inten -- 6.7701 3.7710 20.7925 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 -0.20 0.00 0.00 0.00 -0.09 -0.41 0.00 0.00 2 13 0.00 -0.16 0.00 0.00 0.00 0.34 -0.39 0.00 0.00 3 17 0.00 0.24 -0.53 0.00 0.28 -0.43 0.37 0.00 0.00 4 17 0.00 0.24 0.53 0.00 -0.28 -0.43 0.37 0.00 0.00 5 17 0.00 -0.16 0.00 -0.19 0.00 0.13 -0.42 0.00 -0.01 6 17 0.00 -0.16 0.00 0.19 0.00 0.13 -0.42 0.00 0.01 7 35 0.00 0.02 -0.32 0.00 0.34 0.09 0.16 0.00 0.00 8 35 0.00 0.02 0.32 0.00 -0.34 0.09 0.16 0.00 0.00 10 11 12 A1 B2 A1 Frequencies -- 181.8238 216.9235 271.4109 Red. masses -- 36.4253 49.7623 37.9553 Frc consts -- 0.7095 1.3796 1.6473 IR Inten -- 6.3508 12.6522 38.2015 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.00 0.45 0.00 0.14 0.00 0.00 0.00 -0.08 2 13 0.00 0.00 -0.07 0.00 0.35 0.00 0.00 0.00 0.64 3 17 0.00 0.52 -0.09 0.00 0.24 0.38 0.00 -0.13 -0.09 4 17 0.00 -0.52 -0.09 0.00 0.24 -0.38 0.00 0.13 -0.09 5 17 0.23 0.00 0.19 0.00 0.22 0.00 -0.33 0.00 0.29 6 17 -0.23 0.00 0.19 0.00 0.22 0.00 0.33 0.00 0.29 7 35 0.00 -0.15 -0.11 0.00 -0.29 -0.32 0.00 -0.19 -0.19 8 35 0.00 0.15 -0.11 0.00 -0.29 0.32 0.00 0.19 -0.19 13 14 15 B2 A1 A1 Frequencies -- 336.9991 340.6976 1506.3573 Red. masses -- 33.4938 33.2146 29.8997 Frc consts -- 2.2412 2.2715 39.9736 IR Inten -- 140.6017 41.9726 253.0998 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 -0.42 0.00 0.00 0.00 -0.46 0.00 0.00 0.56 2 13 0.00 -0.32 0.00 0.00 0.00 0.10 0.00 0.00 0.56 3 17 0.00 0.39 0.32 0.00 0.40 0.35 0.00 0.00 0.00 4 17 0.00 0.39 -0.32 0.00 -0.40 0.35 0.00 0.00 0.00 5 17 0.00 -0.30 0.00 -0.27 0.00 -0.19 0.00 0.00 -0.43 6 17 0.00 -0.30 0.00 0.27 0.00 -0.19 0.00 0.00 -0.43 7 35 0.00 0.09 0.04 0.00 -0.01 -0.01 0.00 0.00 0.00 8 35 0.00 0.09 -0.04 0.00 0.01 -0.01 0.00 0.00 0.00 16 17 18 B1 B1 A1 Frequencies -- 1521.3288 1632.2266 1665.5345 Red. masses -- 29.8861 30.0373 30.3168 Frc consts -- 40.7536 47.1489 49.5496 IR Inten -- 37.2430 0.0205 0.3687 Atom AN X Y Z X Y Z X Y Z 1 13 0.56 0.00 0.00 0.56 0.00 0.00 0.00 0.00 -0.54 2 13 0.57 0.00 0.00 -0.55 0.00 0.00 0.00 0.00 0.54 3 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 4 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 5 17 -0.43 0.00 0.00 0.00 0.00 -0.44 0.46 0.00 0.00 6 17 -0.43 0.00 0.00 0.00 0.00 0.44 -0.46 0.00 0.00 7 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 13 and mass 26.98154 Atom 2 has atomic number 13 and mass 26.98154 Atom 3 has atomic number 17 and mass 34.96885 Atom 4 has atomic number 17 and mass 34.96885 Atom 5 has atomic number 17 and mass 34.96885 Atom 6 has atomic number 17 and mass 34.96885 Atom 7 has atomic number 35 and mass 78.91834 Atom 8 has atomic number 35 and mass 78.91834 Molecular mass: 351.67517 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 3281.741744878.589017565.48270 X 0.00000 0.00000 1.00000 Y 0.00000 1.00000 0.00000 Z 1.00000 0.00000 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) 0.02639 0.01775 0.01145 Rotational constants (GHZ): 0.54993 0.36993 0.23855 4 imaginary frequencies ignored. Zero-point vibrational energy 49250.7 (Joules/Mol) 11.77121 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 127.14 129.28 133.73 188.91 227.77 (Kelvin) 261.60 312.10 390.50 484.87 490.19 2167.31 2188.85 2348.41 2396.33 Zero-point correction= 0.018759 (Hartree/Particle) Thermal correction to Energy= 0.027500 Thermal correction to Enthalpy= 0.028444 Thermal correction to Gibbs Free Energy= -0.019094 Sum of electronic and zero-point Energies= -2351.153687 Sum of electronic and thermal Energies= -2351.144945 Sum of electronic and thermal Enthalpies= -2351.144001 Sum of electronic and thermal Free Energies= -2351.191540 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 17.256 24.477 100.053 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 31.782 Vibrational 15.479 18.516 24.804 Vibration 1 0.601 1.957 3.696 Vibration 2 0.602 1.956 3.663 Vibration 3 0.602 1.954 3.597 Vibration 4 0.612 1.922 2.927 Vibration 5 0.621 1.893 2.570 Vibration 6 0.630 1.864 2.310 Vibration 7 0.646 1.815 1.985 Vibration 8 0.675 1.726 1.587 Vibration 9 0.718 1.602 1.226 Vibration 10 0.720 1.594 1.209 Q Log10(Q) Ln(Q) Total Bot 0.606437D+09 8.782786 20.223111 Total V=0 0.257711D+18 17.411132 40.090614 Vib (Bot) 0.118764D-05 -5.925316 -13.643545 Vib (Bot) 1 0.232731D+01 0.366854 0.844714 Vib (Bot) 2 0.228830D+01 0.359514 0.827811 Vib (Bot) 3 0.221088D+01 0.344564 0.793388 Vib (Bot) 4 0.155213D+01 0.190928 0.439627 Vib (Bot) 5 0.127772D+01 0.106435 0.245076 Vib (Bot) 6 0.110395D+01 0.042948 0.098892 Vib (Bot) 7 0.913028D+00 -0.039516 -0.090989 Vib (Bot) 8 0.711549D+00 -0.147795 -0.340310 Vib (Bot) 9 0.552037D+00 -0.258032 -0.594139 Vib (Bot) 10 0.544774D+00 -0.263784 -0.607384 Vib (V=0) 0.504697D+03 2.703031 6.223958 Vib (V=0) 1 0.288042D+01 0.459455 1.057935 Vib (V=0) 2 0.284229D+01 0.453669 1.044611 Vib (V=0) 3 0.276671D+01 0.441963 1.017658 Vib (V=0) 4 0.213068D+01 0.328517 0.756439 Vib (V=0) 5 0.187207D+01 0.272321 0.627042 Vib (V=0) 6 0.171190D+01 0.233478 0.537603 Vib (V=0) 7 0.154097D+01 0.187794 0.432413 Vib (V=0) 8 0.136966D+01 0.136612 0.314560 Vib (V=0) 9 0.124481D+01 0.095104 0.218985 Vib (V=0) 10 0.123944D+01 0.093227 0.214664 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.196985D+07 6.294434 14.493470 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000000 0.000000000 1.028908000 2 13 0.000000000 0.000000000 -1.017090257 3 17 0.000000000 -0.021476854 -0.016778035 4 17 0.000000000 0.021476854 -0.016778035 5 17 -1.130079412 0.000000000 0.001287790 6 17 1.130079412 0.000000000 0.001287790 7 35 0.000000000 0.011730168 0.009581373 8 35 0.000000000 -0.011730168 0.009581373 ------------------------------------------------------------------- Cartesian Forces: Max 1.130079412 RMS 0.440134016 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 --- -0.79083 -0.39900 -0.33937 -0.32412 0.01083 Eigenvalues --- 0.01250 0.01662 0.03044 0.03209 0.04735 Eigenvalues --- 0.09992 0.13441 0.14717 0.15315 2.60447 Eigenvalues --- 2.65454 3.07070 3.23782 Eigenvalue 1 is -7.91D-01 should be greater than 0.000000 Eigenvector: Y2 Y5 Y6 Y1 Y7 1 0.50171 -0.50170 -0.50170 0.48722 0.04517 Y8 Y4 Y3 Z4 Z3 1 0.04517 0.04032 0.04032 -0.00912 0.00912 Eigenvalue 2 is -3.99D-01 should be greater than 0.000000 Eigenvector: Y6 Y5 X4 X3 X8 1 -0.63444 0.63444 0.25902 -0.25902 -0.17433 X7 Y2 Y1 Z5 X1 1 0.17433 0.00000 0.00000 0.00000 0.00000 Eigenvalue 3 is -3.39D-01 should be greater than 0.000000 Eigenvector: X1 Z5 Z6 X2 X3 1 0.48577 0.44431 -0.44431 -0.39663 -0.23074 X4 X7 X8 X5 X6 1 -0.23074 0.22456 0.22456 0.04766 0.04766 Eigenvalue 4 is -3.24D-01 should be greater than 0.000000 Eigenvector: Y1 Y2 Z3 Z4 Z7 1 0.69212 -0.65520 0.16216 -0.16216 -0.12178 Z8 Y3 Y4 Y7 Y8 1 0.12178 -0.05369 -0.05369 0.04138 0.04138 Quadratic step=7.384D-01 exceeds max=3.000D-01 adjusted using Lamda=-3.950D+00. Angle between NR and scaled steps= 25.03 degrees. Angle between quadratic step and forces= 0.35 degrees. ClnCor: largest displacement from symmetrization is 6.80D-11 for atom 8. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 1.62D-27 for atom 2. TrRot= 0.000000 0.000000 -0.000138 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 3.12049 1.02891 0.00000 0.14353 0.14339 3.26389 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z2 -1.00364 -1.01709 0.00000 -0.14103 -0.14117 -1.14481 X3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y3 3.45785 -0.02148 0.00000 -0.00409 -0.00409 3.45376 Z3 5.56248 -0.01678 0.00000 -0.00243 -0.00257 5.55991 X4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y4 -3.45785 0.02148 0.00000 0.00409 0.00409 -3.45376 Z4 5.56248 -0.01678 0.00000 -0.00243 -0.00257 5.55991 X5 -2.06221 -1.13008 0.00000 -0.15726 -0.15726 -2.21947 Y5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z5 1.05858 0.00129 0.00000 0.00063 0.00049 1.05907 X6 2.06221 1.13008 0.00000 0.15726 0.15726 2.21947 Y6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z6 1.05858 0.00129 0.00000 0.00063 0.00049 1.05907 X7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y7 -3.68912 0.01173 0.00000 0.00170 0.00170 -3.68742 Z7 -3.60907 0.00958 0.00000 0.00110 0.00097 -3.60811 X8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y8 3.68912 -0.01173 0.00000 -0.00170 -0.00170 3.68742 Z8 -3.60907 0.00958 0.00000 0.00110 0.00097 -3.60811 Item Value Threshold Converged? Maximum Force 1.130079 0.000450 NO RMS Force 0.440134 0.000300 NO Maximum Displacement 0.157264 0.001800 NO RMS Displacement 0.061240 0.001200 NO Predicted change in Energy=-5.011922D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-284|Freq|RB3LYP|Gen|Al2Br2Cl4|LMF12|20-Oct- 2014|0||# freq b3lyp/gen geom=connectivity gfinput pseudo=read||Al2Cl2 Br2 3rd Isomer Frequency Analysis||0,1|Al,0.,0.,1.65129346|Al,0.,0.,-0 .53110392|Cl,0.,1.8298155,2.94353624|Cl,0.,-1.8298155,2.94353624|Cl,-1 .09127314,0.,0.56017791|Cl,1.09127314,0.,0.56017791|Br,0.,-1.95219669, -1.90983922|Br,0.,1.95219669,-1.90983922||Version=EM64W-G09RevD.01|Sta te=1-A1|HF=-2351.1724452|RMSD=5.985e-009|RMSF=4.401e-001|ZeroPoint=0.0 187586|Thermal=0.0275|Dipole=0.,0.,0.051577|DipoleDeriv=0.8528439,0.,0 .,0.,1.6246752,0.,0.,0.,2.0112767,0.7720736,0.,0.,0.,1.6896114,0.,0.,0 .,1.8918742,-0.3379164,0.,0.,0.,-0.8165782,-0.3384483,0.,-0.289097,-0. 6907076,-0.3379164,0.,0.,0.,-0.8165782,0.3384483,0.,0.289097,-0.690707 6,-0.1730737,0.,-0.0270282,0.,-0.0452228,0.,0.0276584,0.,-0.67554,-0.1 730737,0.,0.0270281,0.,-0.0452228,0.,-0.0276584,0.,-0.67554,-0.3014686 ,0.,0.,0.,-0.7953423,-0.2838704,0.,-0.2553217,-0.5853279,-0.3014686,0. ,0.,0.,-0.7953423,0.2838704,0.,0.2553217,-0.5853279|Polar=65.3137756,0 .,115.7225684,0.,0.,111.6102163|PG=C02V [C2(Al1Al1),SGV(Br2Cl2),SGV'(C l2)]|NImag=4||1.34876460,0.,-0.33460286,0.,0.,1.42635786,0.01907981,0. ,0.,1.34064603,0.,0.01806297,0.,0.,-0.33911822,0.,0.,-0.07908471,0.,0. ,1.41988326,-0.01810038,0.,0.,-0.00521096,0.,0.,0.01527915,0.,-0.05219 007,-0.02899823,0.,-0.00211280,0.00337375,0.,0.06964847,0.,-0.02353843 ,-0.03756596,0.,-0.00171440,0.00440975,0.,0.04021808,0.04920253,-0.018 10038,0.,0.,-0.00521096,0.,0.,0.00253106,0.,0.,0.01527915,0.,-0.052190 07,0.02899823,0.,-0.00211280,-0.00337375,0.,-0.00967153,0.00115983,0., 0.06964847,0.,0.02353843,-0.03756596,0.,0.00171440,0.00440975,0.,-0.00 115983,0.00259844,0.,-0.04021808,0.04920253,-0.66117661,0.,-0.78542614 ,-0.66066148,0.,0.78501951,0.00205391,0.00077661,0.00075170,0.00205391 ,-0.00077661,0.00075170,1.56468869,0.,0.21246836,0.,0.,0.21159048,0.,- 0.00506726,-0.00347197,-0.00797384,0.00506726,-0.00347197,0.00797384,0 .,-0.46136047,-0.88308391,0.,-0.63997579,0.88511988,0.,-0.64186937,-0. 00739124,-0.00602138,-0.00824449,-0.00739124,0.00602138,-0.00824449,0. 00000287,0.,1.29864797,-0.66117661,0.,0.78542614,-0.66066148,0.,-0.785 01951,0.00205391,-0.00077661,-0.00075170,0.00205391,0.00077661,-0.0007 5170,-0.25064418,0.,-0.00076824,1.56468869,0.,0.21246836,0.,0.,0.21159 048,0.,0.00506726,-0.00347197,-0.00797384,-0.00506726,-0.00347197,0.00 797384,0.,0.05073514,0.,0.,-0.46136047,0.88308391,0.,-0.63997579,-0.88 511987,0.,-0.64186937,0.00739124,-0.00602138,-0.00824449,0.00739124,0. 00602138,-0.00824449,0.00076824,0.,0.01470700,-0.00000287,0.,1.2986479 7,-0.00464522,0.,0.,-0.01399048,0.,0.,0.00093080,0.,0.,0.00046252,0.,0 .,0.00184288,0.00496957,0.00675595,0.00184288,-0.00496957,-0.00675595, 0.01141643,0.,-0.00200835,0.00307091,0.,-0.04895006,-0.02923924,0.,-0. 00011576,-0.00082353,0.,0.00138563,-0.00064613,-0.00091666,-0.00324479 ,-0.00539094,0.00091666,-0.00324479,-0.00539094,0.,0.06495852,0.,-0.00 162785,0.00390518,0.,-0.02311688,-0.03293966,0.,-0.00081691,-0.0013886 7,0.,0.00057411,-0.00076711,-0.00093394,-0.00772358,-0.00751041,0.0009 3394,-0.00772358,-0.00751041,0.,0.03942728,0.04421332,-0.00464522,0.,0 .,-0.01399048,0.,0.,0.00046252,0.,0.,0.00093080,0.,0.,0.00184288,-0.00 496957,0.00675595,0.00184288,0.00496957,-0.00675595,0.00214018,0.,0.,0 .01141643,0.,-0.00200835,-0.00307090,0.,-0.04895006,0.02923924,0.,0.00 138563,0.00064613,0.,-0.00011576,0.00082353,0.00091666,-0.00324479,0.0 0539094,-0.00091666,-0.00324479,0.00539094,0.,-0.00878042,0.00100740,0 .,0.06495852,0.,0.00162785,0.00390518,0.,0.02311688,-0.03293966,0.,-0. 00057411,-0.00076711,0.,0.00081691,-0.00138867,-0.00093394,0.00772358, -0.00751041,0.00093394,0.00772358,-0.00751041,0.,-0.00100740,0.0019977 5,0.,-0.03942728,0.04421332||0.,0.,-1.02890800,0.,0.,1.01709026,0.,0.0 2147685,0.01677803,0.,-0.02147685,0.01677803,1.13007941,0.,-0.00128779 ,-1.13007941,0.,-0.00128779,0.,-0.01173017,-0.00958137,0.,0.01173017,- 0.00958137|||@ QUANTUM MECHANICS IS BOHRING -- M.S. GORDON Job cpu time: 0 days 0 hours 0 minutes 33.0 seconds. File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 20 15:17:37 2014.