Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 624. 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_TERMINALBR_C2V_freq.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_terminalbr_c2v_freq ----------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 0. 0. 2.24296 Al 0. 0. -1.00295 Br 0. 1.98591 -2.11619 Br 0. -1.98591 -2.11619 Cl 1.62711 0. 0.6219 Cl -1.62711 0. 0.6219 Cl 0. 1.8281 3.26083 Cl 0. -1.8281 3.26083 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 2.242964 2 13 0 0.000000 0.000000 -1.002951 3 35 0 0.000000 1.985907 -2.116186 4 35 0 0.000000 -1.985907 -2.116186 5 17 0 1.627112 0.000000 0.621902 6 17 0 -1.627112 0.000000 0.621902 7 17 0 0.000000 1.828103 3.260830 8 17 0 0.000000 -1.828103 3.260830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245915 0.000000 3 Br 4.790200 2.276646 0.000000 4 Br 4.790200 2.276646 3.971814 0.000000 5 Cl 2.296810 2.299487 3.753458 3.753458 0.000000 6 Cl 2.296810 2.299487 3.753458 3.753458 3.254224 7 Cl 2.092370 4.639158 5.379331 6.592342 3.599083 8 Cl 2.092370 4.639158 6.592342 5.379331 3.599083 6 7 8 6 Cl 0.000000 7 Cl 3.599083 0.000000 8 Cl 3.599083 3.656206 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 2.242964 2 13 0 0.000000 0.000000 -1.002951 3 35 0 0.000000 1.985907 -2.116186 4 35 0 0.000000 -1.985907 -2.116186 5 17 0 1.627112 0.000000 0.621902 6 17 0 -1.627112 0.000000 0.621902 7 17 0 0.000000 1.828103 3.260830 8 17 0 0.000000 -1.828103 3.260830 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4853025 0.2771967 0.2026194 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 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 830.6614339668 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= 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= 703 LenP2D= 4238. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 1.03D-02 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) (B1) (A1) (B2) (A1) (B2) (A2) (A1) (B1) (B2) (A2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (A1) (B1) (B2) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (A1) (A2) (B1) (B2) (A2) (B2) Virtual (A1) (B1) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A2) (A1) (A2) (B1) (B1) (A1) (A2) (A1) (B2) (A2) (B2) (A1) (B1) (A2) (B2) (B1) (A1) (B1) (B1) (A1) (B2) (B1) (B2) (A1) (B2) (A1) (A1) (A1) (A2) (B2) (B1) (A2) (B2) (A1) (B1) (A2) (B2) (B1) (A1) (B2) (A2) (A1) (A1) (A1) (B1) (B1) (A1) (B2) (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. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41632839 A.U. after 12 cycles NFock= 12 Conv=0.60D-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= 703 LenP2D= 4238. 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= 1.09D+02 4.96D+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= 1.06D+01 8.76D-01. 18 vectors produced by pass 2 Test12= 2.10D-14 5.56D-09 XBig12= 2.74D-01 1.20D-01. 18 vectors produced by pass 3 Test12= 2.10D-14 5.56D-09 XBig12= 1.66D-02 2.79D-02. 18 vectors produced by pass 4 Test12= 2.10D-14 5.56D-09 XBig12= 6.16D-05 1.59D-03. 18 vectors produced by pass 5 Test12= 2.10D-14 5.56D-09 XBig12= 1.88D-07 6.43D-05. 10 vectors produced by pass 6 Test12= 2.10D-14 5.56D-09 XBig12= 3.09D-10 2.78D-06. 3 vectors produced by pass 7 Test12= 2.10D-14 5.56D-09 XBig12= 7.87D-13 1.31D-07. 1 vectors produced by pass 8 Test12= 2.10D-14 5.56D-09 XBig12= 1.59D-15 8.13D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 122 with 18 vectors. Isotropic polarizability for W= 0.000000 104.91 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) (B1) (A1) (B2) (A2) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (A1) (B1) (A1) (B1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (A2) (B2) Virtual (A1) (A1) (B1) (A1) (A1) (B1) (B2) (B2) (A1) (B1) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A2) (A1) (A2) (B2) (A1) (B1) (B1) (A1) (A1) (A2) (B2) (A2) (A1) (B1) (B2) (A1) (A2) (B1) (B1) (B2) (B1) (A1) (B1) (B2) (B2) (A1) (B2) (A1) (A1) (A1) (A2) (B1) (B2) (A2) (B2) (A2) (A1) (B2) (B1) (A1) (B1) (B2) (A2) (A1) (A1) (A1) (B1) (B1) (A1) (B2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.59173-101.59171-101.53695-101.53695 -56.16349 Alpha occ. eigenvalues -- -56.16323 -9.52747 -9.52741 -9.47071 -9.47070 Alpha occ. eigenvalues -- -7.28544 -7.28543 -7.28456 -7.28455 -7.28113 Alpha occ. eigenvalues -- -7.28110 -7.23034 -7.23032 -7.22569 -7.22566 Alpha occ. eigenvalues -- -7.22547 -7.22545 -4.25243 -4.24999 -2.80617 Alpha occ. eigenvalues -- -2.80545 -2.80424 -2.80407 -2.80329 -2.80138 Alpha occ. eigenvalues -- -0.91061 -0.88769 -0.84044 -0.83121 -0.78514 Alpha occ. eigenvalues -- -0.77545 -0.51172 -0.50781 -0.46388 -0.43368 Alpha occ. eigenvalues -- -0.43038 -0.41226 -0.40206 -0.40135 -0.39705 Alpha occ. eigenvalues -- -0.36810 -0.35854 -0.35698 -0.34666 -0.34010 Alpha occ. eigenvalues -- -0.33060 -0.32863 -0.31885 -0.31292 Alpha virt. eigenvalues -- -0.06619 -0.04470 -0.03244 0.01261 0.02143 Alpha virt. eigenvalues -- 0.02842 0.02960 0.05097 0.08385 0.11549 Alpha virt. eigenvalues -- 0.13460 0.14631 0.14971 0.17045 0.18287 Alpha virt. eigenvalues -- 0.19591 0.27892 0.32439 0.32598 0.33279 Alpha virt. eigenvalues -- 0.34207 0.36342 0.36672 0.37529 0.37807 Alpha virt. eigenvalues -- 0.41415 0.43043 0.43268 0.47036 0.48973 Alpha virt. eigenvalues -- 0.51587 0.51786 0.52023 0.53836 0.54734 Alpha virt. eigenvalues -- 0.54961 0.55371 0.55526 0.57971 0.60419 Alpha virt. eigenvalues -- 0.62342 0.62491 0.63269 0.64093 0.65916 Alpha virt. eigenvalues -- 0.66316 0.69515 0.75098 0.79511 0.80660 Alpha virt. eigenvalues -- 0.81889 0.82511 0.84969 0.85092 0.85140 Alpha virt. eigenvalues -- 0.85256 0.85667 0.89876 0.92644 0.96393 Alpha virt. eigenvalues -- 0.98008 1.01090 1.05224 1.06995 1.09214 Alpha virt. eigenvalues -- 1.14474 1.24631 1.27706 19.30723 19.39552 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.269059 -0.045355 -0.002434 -0.002434 0.204111 0.204111 2 Al -0.045355 11.316589 0.443872 0.443872 0.194032 0.194032 3 Br -0.002434 0.443872 6.763375 -0.017732 -0.018283 -0.018283 4 Br -0.002434 0.443872 -0.017732 6.763375 -0.018283 -0.018283 5 Cl 0.204111 0.194032 -0.018283 -0.018283 16.884039 -0.050101 6 Cl 0.204111 0.194032 -0.018283 -0.018283 -0.050101 16.884039 7 Cl 0.423974 -0.003772 -0.000004 -0.000002 -0.018312 -0.018312 8 Cl 0.423974 -0.003772 -0.000002 -0.000004 -0.018312 -0.018312 7 8 1 Al 0.423974 0.423974 2 Al -0.003772 -0.003772 3 Br -0.000004 -0.000002 4 Br -0.000002 -0.000004 5 Cl -0.018312 -0.018312 6 Cl -0.018312 -0.018312 7 Cl 16.817012 -0.017234 8 Cl -0.017234 16.817012 Mulliken charges: 1 1 Al 0.524994 2 Al 0.460502 3 Br -0.150508 4 Br -0.150508 5 Cl -0.158890 6 Cl -0.158890 7 Cl -0.183350 8 Cl -0.183350 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.524994 2 Al 0.460502 3 Br -0.150508 4 Br -0.150508 5 Cl -0.158890 6 Cl -0.158890 7 Cl -0.183350 8 Cl -0.183350 APT charges: 1 1 Al 1.842148 2 Al 1.802048 3 Br -0.527782 4 Br -0.527782 5 Cl -0.721711 6 Cl -0.721711 7 Cl -0.572606 8 Cl -0.572606 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Al 1.842148 2 Al 1.802048 3 Br -0.527782 4 Br -0.527782 5 Cl -0.721711 6 Cl -0.721711 7 Cl -0.572606 8 Cl -0.572606 Electronic spatial extent (au): = 3014.9457 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.2146 Tot= 0.2146 Quadrupole moment (field-independent basis, Debye-Ang): XX= -102.9050 YY= -114.6675 ZZ= -116.5849 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.4808 YY= -3.2817 ZZ= -5.1991 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -159.4439 XYY= 0.0000 XXY= 0.0000 XXZ= -45.4179 XZZ= 0.0000 YZZ= 0.0000 YYZ= -52.5685 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -521.3087 YYYY= -1366.0400 ZZZZ= -3215.3233 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -322.9588 XXZZ= -587.9749 YYZZ= -778.4397 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 8.306614339668D+02 E-N=-7.244762843204D+03 KE= 2.329925077682D+03 Symmetry A1 KE= 1.231995062593D+03 Symmetry A2 KE= 9.272915695487D+01 Symmetry B1 KE= 5.012893293154D+02 Symmetry B2 KE= 5.039115288189D+02 Exact polarizability: 78.162 0.000 119.587 0.000 0.000 116.976 Approx polarizability: 111.035 0.000 173.238 0.000 0.000 142.533 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 703 LenP2D= 4238. 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 --- -4.1744 -2.6801 -1.2854 0.0036 0.0041 0.0043 Low frequencies --- 17.8156 50.9345 72.1839 Diagonal vibrational polarizability: 41.0816631 74.9212630 98.1900707 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 A1 Frequencies -- 17.8151 50.9343 72.1839 Red. masses -- 43.1949 43.7192 50.8600 Frc consts -- 0.0081 0.0668 0.1561 IR Inten -- 0.4847 0.0000 0.5507 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 -0.30 2 13 0.00 0.13 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 3 35 0.00 -0.05 -0.30 0.32 0.00 0.00 0.00 0.25 0.36 4 35 0.00 -0.05 0.30 -0.32 0.00 0.00 0.00 -0.25 0.36 5 17 0.00 0.34 0.00 0.00 0.19 0.00 0.07 0.00 -0.20 6 17 0.00 0.34 0.00 0.00 -0.19 0.00 -0.07 0.00 -0.20 7 17 0.00 -0.28 0.45 -0.60 0.00 0.00 0.00 0.08 -0.46 8 17 0.00 -0.28 -0.45 0.60 0.00 0.00 0.00 -0.08 -0.46 4 5 6 B2 A2 B1 Frequencies -- 98.3105 111.8741 111.9392 Red. masses -- 44.2075 35.8237 35.9584 Frc consts -- 0.2517 0.2642 0.2655 IR Inten -- 0.0452 0.0000 7.5672 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 -0.39 0.00 0.00 0.00 0.00 -0.17 0.00 0.00 2 13 0.00 0.32 0.00 0.00 0.00 0.00 -0.52 0.00 0.00 3 35 0.00 0.19 -0.30 0.10 0.00 0.00 0.20 0.00 0.00 4 35 0.00 0.19 0.30 -0.10 0.00 0.00 0.20 0.00 0.00 5 17 0.00 -0.22 0.00 0.00 0.63 0.00 -0.46 0.00 -0.15 6 17 0.00 -0.22 0.00 0.00 -0.63 0.00 -0.46 0.00 0.15 7 17 0.00 -0.18 -0.40 0.31 0.00 0.00 0.28 0.00 0.00 8 17 0.00 -0.18 0.40 -0.31 0.00 0.00 0.28 0.00 0.00 7 8 9 A1 B1 B2 Frequencies -- 119.8599 159.7361 165.8207 Red. masses -- 40.6238 31.2142 35.4523 Frc consts -- 0.3439 0.4693 0.5743 IR Inten -- 10.5948 1.2091 6.5596 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.00 -0.11 0.56 0.00 0.00 0.00 -0.34 0.00 2 13 0.00 0.00 -0.37 -0.45 0.00 0.00 0.00 -0.08 0.00 3 35 0.00 0.28 0.00 0.07 0.00 0.00 0.00 -0.07 0.10 4 35 0.00 -0.28 0.00 0.07 0.00 0.00 0.00 -0.07 -0.10 5 17 -0.08 0.00 -0.25 0.11 0.00 -0.36 0.00 0.51 0.00 6 17 0.08 0.00 -0.25 0.11 0.00 0.36 0.00 0.51 0.00 7 17 0.00 -0.30 0.43 -0.30 0.00 0.00 0.00 -0.18 -0.36 8 17 0.00 0.30 0.43 -0.30 0.00 0.00 0.00 -0.18 0.36 10 11 12 A1 B1 A1 Frequencies -- 186.7526 263.8715 270.9204 Red. masses -- 41.1618 31.0118 38.0834 Frc consts -- 0.8458 1.2722 1.6469 IR Inten -- 1.6231 0.0124 13.2992 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.00 0.49 0.49 0.00 0.00 0.00 0.00 -0.30 2 13 0.00 0.00 -0.20 -0.50 0.00 0.00 0.00 0.00 0.19 3 35 0.00 0.28 -0.13 -0.01 0.00 0.00 0.00 0.18 -0.12 4 35 0.00 -0.28 -0.13 -0.01 0.00 0.00 0.00 -0.18 -0.12 5 17 -0.22 0.00 0.24 -0.01 0.00 0.50 0.41 0.00 0.40 6 17 0.22 0.00 0.24 -0.01 0.00 -0.50 -0.41 0.00 0.40 7 17 0.00 0.38 -0.06 0.04 0.00 0.00 0.00 -0.23 -0.08 8 17 0.00 -0.38 -0.06 0.04 0.00 0.00 0.00 0.23 -0.08 13 14 15 A1 B1 A1 Frequencies -- 322.4102 413.3455 419.1350 Red. masses -- 34.3257 29.3532 29.9191 Frc consts -- 2.1023 2.9548 3.0968 IR Inten -- 41.4586 149.5134 310.3416 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.00 0.28 0.60 0.00 0.00 0.00 0.00 0.17 2 13 0.00 0.00 0.14 0.58 0.00 0.00 0.00 0.00 0.88 3 35 0.00 0.03 -0.02 -0.02 0.00 0.00 0.00 0.11 -0.07 4 35 0.00 -0.03 -0.02 -0.02 0.00 0.00 0.00 -0.11 -0.07 5 17 0.49 0.00 -0.28 -0.38 0.00 -0.01 -0.16 0.00 -0.18 6 17 -0.49 0.00 -0.28 -0.38 0.00 0.01 0.16 0.00 -0.18 7 17 0.00 0.31 0.17 -0.04 0.00 0.00 0.00 -0.12 -0.07 8 17 0.00 -0.31 0.17 -0.04 0.00 0.00 0.00 0.12 -0.07 16 17 18 B2 A1 B2 Frequencies -- 495.2422 502.5665 615.0432 Red. masses -- 30.1771 29.6559 29.0980 Frc consts -- 4.3608 4.4132 6.4852 IR Inten -- 133.7936 104.1531 177.0576 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 -0.03 0.00 0.00 0.00 0.78 0.00 0.86 0.00 2 13 0.00 0.97 0.00 0.00 0.00 -0.25 0.00 0.04 0.00 3 35 0.00 -0.16 0.08 0.00 -0.02 0.02 0.00 -0.01 0.00 4 35 0.00 -0.16 -0.08 0.00 0.02 0.02 0.00 -0.01 0.00 5 17 0.00 -0.03 0.00 0.12 0.00 -0.04 0.00 -0.01 0.00 6 17 0.00 -0.03 0.00 -0.12 0.00 -0.04 0.00 -0.01 0.00 7 17 0.00 0.02 0.01 0.00 -0.32 -0.20 0.00 -0.32 -0.17 8 17 0.00 0.02 -0.01 0.00 0.32 -0.20 0.00 -0.32 0.17 ------------------- - 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 -- 3718.796746510.687788907.05051 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) 0.02329 0.01330 0.00972 Rotational constants (GHZ): 0.48530 0.27720 0.20262 Zero-point vibrational energy 26304.5 (Joules/Mol) 6.28691 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 25.63 73.28 103.86 141.45 160.96 (Kelvin) 161.06 172.45 229.82 238.58 268.70 379.65 389.79 463.88 594.71 603.04 712.54 723.08 884.91 Zero-point correction= 0.010019 (Hartree/Particle) Thermal correction to Energy= 0.022569 Thermal correction to Enthalpy= 0.023513 Thermal correction to Gibbs Free Energy= -0.033501 Sum of electronic and zero-point Energies= -2352.406310 Sum of electronic and thermal Energies= -2352.393759 Sum of electronic and thermal Enthalpies= -2352.392815 Sum of electronic and thermal Free Energies= -2352.449829 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.162 36.760 119.996 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 32.356 Vibrational 12.385 30.798 44.174 Vibration 1 0.593 1.986 6.864 Vibration 2 0.595 1.977 4.781 Vibration 3 0.598 1.967 4.093 Vibration 4 0.604 1.950 3.488 Vibration 5 0.607 1.940 3.236 Vibration 6 0.607 1.940 3.235 Vibration 7 0.609 1.933 3.103 Vibration 8 0.622 1.892 2.553 Vibration 9 0.624 1.884 2.482 Vibration 10 0.632 1.858 2.260 Vibration 11 0.670 1.739 1.636 Vibration 12 0.675 1.727 1.590 Vibration 13 0.707 1.631 1.298 Vibration 14 0.777 1.441 0.915 Vibration 15 0.782 1.429 0.895 Vibration 16 0.851 1.261 0.670 Vibration 17 0.858 1.244 0.652 Vibration 18 0.975 1.000 0.424 Q Log10(Q) Ln(Q) Total Bot 0.256608D+16 15.409270 35.481155 Total V=0 0.104137D+21 20.017605 46.092239 Vib (Bot) 0.376621D+01 0.575904 1.326068 Vib (Bot) 1 0.116284D+02 1.065521 2.453453 Vib (Bot) 2 0.405825D+01 0.608339 1.400753 Vib (Bot) 3 0.285633D+01 0.455808 1.049537 Vib (Bot) 4 0.208822D+01 0.319777 0.736313 Vib (Bot) 5 0.183000D+01 0.262451 0.604316 Vib (Bot) 6 0.182891D+01 0.262192 0.603720 Vib (Bot) 7 0.170503D+01 0.231731 0.533580 Vib (Bot) 8 0.126573D+01 0.102339 0.235645 Vib (Bot) 9 0.121696D+01 0.085277 0.196358 Vib (Bot) 10 0.107294D+01 0.030577 0.070405 Vib (Bot) 11 0.734675D+00 -0.133905 -0.308328 Vib (Bot) 12 0.713017D+00 -0.146900 -0.338250 Vib (Bot) 13 0.582212D+00 -0.234919 -0.540921 Vib (Bot) 14 0.426951D+00 -0.369622 -0.851086 Vib (Bot) 15 0.419210D+00 -0.377569 -0.869384 Vib (Bot) 16 0.333263D+00 -0.477213 -1.098824 Vib (Bot) 17 0.326282D+00 -0.486407 -1.119993 Vib (Bot) 18 0.239016D+00 -0.621573 -1.431225 Vib (V=0) 0.152841D+06 5.184239 11.937152 Vib (V=0) 1 0.121392D+02 1.084189 2.496438 Vib (V=0) 2 0.458894D+01 0.661712 1.523649 Vib (V=0) 3 0.339976D+01 0.531448 1.223705 Vib (V=0) 4 0.264725D+01 0.422795 0.973521 Vib (V=0) 5 0.239708D+01 0.379682 0.874250 Vib (V=0) 6 0.239602D+01 0.379491 0.873811 Vib (V=0) 7 0.227683D+01 0.357330 0.822783 Vib (V=0) 8 0.186090D+01 0.269724 0.621062 Vib (V=0) 9 0.181567D+01 0.259038 0.596457 Vib (V=0) 10 0.168373D+01 0.226271 0.521009 Vib (V=0) 11 0.138868D+01 0.142601 0.328351 Vib (V=0) 12 0.137086D+01 0.136992 0.315436 Vib (V=0) 13 0.126744D+01 0.102929 0.237002 Vib (V=0) 14 0.115749D+01 0.063516 0.146250 Vib (V=0) 15 0.115249D+01 0.061635 0.141920 Vib (V=0) 16 0.110089D+01 0.041742 0.096115 Vib (V=0) 17 0.109704D+01 0.040224 0.092618 Vib (V=0) 18 0.105419D+01 0.022920 0.052774 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.262844D+07 6.419698 14.781901 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000000 0.000000000 -0.000209141 2 13 0.000000000 0.000000000 -0.000205228 3 35 0.000000000 0.000000844 0.000001636 4 35 0.000000000 -0.000000844 0.000001636 5 17 0.000001859 0.000000000 0.000198381 6 17 -0.000001859 0.000000000 0.000198381 7 17 0.000000000 -0.000001900 0.000007167 8 17 0.000000000 0.000001900 0.000007167 ------------------------------------------------------------------- Cartesian Forces: Max 0.000209141 RMS 0.000082838 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 --- 0.00055 0.00472 0.01083 0.01711 0.01741 Eigenvalues --- 0.01840 0.02287 0.03052 0.03885 0.05474 Eigenvalues --- 0.08362 0.11754 0.13878 0.19270 0.22929 Eigenvalues --- 0.29085 0.32699 0.42220 Angle between quadratic step and forces= 18.54 degrees. ClnCor: largest displacement from symmetrization is 4.47D-10 for atom 4. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 1.14D-27 for atom 6. TrRot= 0.000000 0.000000 0.000071 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 4.23859 -0.00021 0.00000 -0.00128 -0.00121 4.23738 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 -1.89530 -0.00021 0.00000 -0.00137 -0.00130 -1.89660 X3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y3 3.75282 0.00000 0.00000 0.00032 0.00032 3.75314 Z3 -3.99901 0.00000 0.00000 -0.00033 -0.00026 -3.99927 X4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y4 -3.75282 0.00000 0.00000 -0.00032 -0.00032 -3.75314 Z4 -3.99901 0.00000 0.00000 -0.00033 -0.00026 -3.99927 X5 3.07480 0.00000 0.00000 0.00001 0.00001 3.07480 Y5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z5 1.17522 0.00020 0.00000 0.00142 0.00149 1.17671 X6 -3.07480 0.00000 0.00000 -0.00001 -0.00001 -3.07480 Y6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z6 1.17522 0.00020 0.00000 0.00142 0.00149 1.17671 X7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y7 3.45461 0.00000 0.00000 -0.00044 -0.00044 3.45418 Z7 6.16208 0.00001 0.00000 -0.00005 0.00003 6.16210 X8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y8 -3.45461 0.00000 0.00000 0.00044 0.00044 -3.45418 Z8 6.16208 0.00001 0.00000 -0.00005 0.00003 6.16210 Item Value Threshold Converged? Maximum Force 0.000209 0.000450 YES RMS Force 0.000083 0.000300 YES Maximum Displacement 0.001487 0.001800 YES RMS Displacement 0.000588 0.001200 YES Predicted change in Energy=-5.553687D-07 Optimization completed. -- Stationary point found. 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_terminalbr_c2v_freq||0,1|Al,0.,0.,2.242964|Al,0.,0.,-1.002951|Br, 0.,1.985907,-2.116186|Br,0.,-1.985907,-2.116186|Cl,1.627112,0.,0.62190 2|Cl,-1.627112,0.,0.621902|Cl,0.,1.828103,3.26083|Cl,0.,-1.828103,3.26 083||Version=EM64W-G09RevD.01|State=1-A1|HF=-2352.4163284|RMSD=6.041e- 009|RMSF=8.284e-005|ZeroPoint=0.0100188|Thermal=0.0225692|Dipole=0.,0. ,0.0844423|DipoleDeriv=1.3343038,0.,0.,0.,1.8831381,0.,0.,0.,2.3090032 ,1.2752266,0.,0.,0.,1.8957456,0.,0.,0.,2.2351721,-0.2826474,0.,0.,0.,- 0.7799473,0.2872699,0.,0.2143748,-0.5207508,-0.2826474,0.,0.,0.,-0.779 9472,-0.2872699,0.,-0.2143748,-0.5207508,-0.7021711,0.,-0.0322231,0.,- 0.314085,0.,-0.029053,0.,-1.1488765,-0.7021711,0.,0.0322231,0.,-0.3140 85,0.,0.029053,0.,-1.1488765,-0.3199467,0.,0.,0.,-0.7954096,-0.3346914 ,0.,-0.2327373,-0.6024604,-0.3199467,0.,0.,0.,-0.7954096,0.3346914,0., 0.2327373,-0.6024604|Polar=78.162428,0.,119.5867619,0.,0.,116.9762025| PG=C02V [C2(Al1Al1),SGV(Br2Cl2),SGV'(Cl2)]|NImag=0||0.08097651,0.,0.26 645916,0.,0.,0.16574662,0.03628455,0.,0.,0.07754244,0.,0.00562031,0.,0 .,0.21082357,0.,0.,-0.02301806,0.,0.,0.14649114,-0.00397965,0.,0.,-0.0 0776343,0.,0.,0.00660029,0.,-0.00134854,-0.00238968,0.,-0.09738187,0.0 4763772,0.,0.10505931,0.,0.00000303,0.00269672,0.,0.04842616,-0.034824 63,0.,-0.05484046,0.04000375,-0.00397965,0.,0.,-0.00776343,0.,0.,0.002 24604,0.,0.,0.00660029,0.,-0.00134854,0.00238968,0.,-0.09738187,-0.047 63772,0.,-0.00630698,-0.00158995,0.,0.10505931,0.,-0.00000303,0.002696 72,0.,-0.04842616,-0.03482463,0.,0.00158995,0.00176274,0.,0.05484046,0 .04000375,-0.04521340,0.,0.02465369,-0.04452240,0.,-0.02437850,0.00090 608,0.00061510,-0.00200539,0.00090608,-0.00061510,-0.00200539,0.106535 65,0.,-0.00933873,0.,0.,-0.00939061,0.,0.00261690,-0.00043641,0.003973 80,-0.00261690,-0.00043641,-0.00397380,0.,0.01673144,0.01351099,0.,-0. 02936397,-0.01506200,0.,-0.03010567,-0.00470080,0.00349735,-0.00423075 ,-0.00470080,-0.00349735,-0.00423075,-0.00062260,0.,0.07021199,-0.0452 1340,0.,-0.02465369,-0.04452240,0.,0.02437850,0.00090608,-0.00061510,0 .00200539,0.00090608,0.00061510,0.00200539,-0.02068256,0.,0.00040814,0 .10653565,0.,-0.00933873,0.,0.,-0.00939061,0.,-0.00261690,-0.00043641, 0.00397380,0.00261690,-0.00043641,-0.00397380,0.,0.00386756,0.,0.,0.01 673144,-0.01351099,0.,-0.02936397,0.01506200,0.,-0.03010567,0.00470080 ,0.00349735,-0.00423075,0.00470080,-0.00349735,-0.00423075,-0.00040814 ,0.,0.00776007,0.00062260,0.,0.07021199,-0.00943748,0.,0.,-0.00462766, 0.,0.,0.00047778,0.,0.,0.00060682,0.,0.,0.00103528,0.00286776,0.005583 54,0.00103528,-0.00286776,-0.00558354,0.00804482,0.,-0.12535246,-0.061 47115,0.,-0.00144946,0.00266452,0.,0.00093621,-0.00045088,0.,-0.000085 32,-0.00050451,0.00076551,-0.00049842,-0.00422780,-0.00076551,-0.00049 842,-0.00422780,0.,0.13499149,0.,-0.06353189,-0.04469704,0.,-0.0000064 4,0.00319376,0.,0.00048582,-0.00058646,0.,-0.00052196,-0.00059062,0.00 238317,-0.00431503,-0.00502046,-0.00238317,-0.00431503,-0.00502046,0., 0.07021107,0.05032880,-0.00943748,0.,0.,-0.00462766,0.,0.,0.00060682,0 .,0.,0.00047778,0.,0.,0.00103528,-0.00286776,0.00558354,0.00103528,0.0 0286776,-0.00558354,0.00286517,0.,0.,0.00804482,0.,-0.12535246,0.06147 115,0.,-0.00144946,-0.00266452,0.,-0.00008532,0.00050451,0.,0.00093621 ,0.00045088,-0.00076551,-0.00049842,0.00422780,0.00076551,-0.00049842, 0.00422780,0.,-0.00804364,0.00199347,0.,0.13499149,0.,0.06353189,-0.04 469704,0.,0.00000644,0.00319376,0.,0.00052196,-0.00059062,0.,-0.000485 82,-0.00058646,0.00238317,0.00431503,-0.00502046,-0.00238317,0.0043150 3,-0.00502046,0.,-0.00199347,0.00239248,0.,-0.07021107,0.05032880||0., 0.,0.00020914,0.,0.,0.00020523,0.,-0.00000084,-0.00000164,0.,0.0000008 4,-0.00000164,-0.00000186,0.,-0.00019838,0.00000186,0.,-0.00019838,0., 0.00000190,-0.00000717,0.,-0.00000190,-0.00000717|||@ THE DIFFICULTY IN SCIENCE IS OFTEN NOT SO MUCH HOW TO MAKE A DISCOVERY BUT RATHER TO KNOW ONE HAS MADE IT. -- J. D. BERNAL Job cpu time: 0 days 0 hours 0 minutes 30.0 seconds. File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 20 14:17:42 2014.