Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1852. 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\ALCL2BR_MONOMER_OPT_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; ------------------------ alcl2br_monomer_opt_freq ------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 0. 0. -0.53451 Cl 0. 1.80765 -1.58162 Cl 0. -1.80765 -1.58162 Br 0. 0. 1.73496 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 -0.534507 2 17 0 0.000000 1.807650 -1.581620 3 17 0 0.000000 -1.807650 -1.581620 4 35 0 0.000000 0.000000 1.734962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Cl 2.089029 0.000000 3 Cl 2.089029 3.615300 0.000000 4 Br 2.269469 3.777210 3.777210 0.000000 Stoichiometry AlBrCl2 Framework group C2V[C2(AlBr),SGV(Cl2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 -0.534507 2 17 0 0.000000 1.807650 -1.581620 3 17 0 0.000000 -1.807650 -1.581620 4 35 0 0.000000 0.000000 1.734962 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2114500 1.2049827 0.7799829 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 17 No pseudopotential on this center. 3 17 No pseudopotential on this center. 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 ====================================================================================================== 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 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.2518010000D+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 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 28 symmetry adapted cartesian basis functions of A1 symmetry. There are 6 symmetry adapted cartesian basis functions of A2 symmetry. There are 11 symmetry adapted cartesian basis functions of B1 symmetry. There are 20 symmetry adapted cartesian basis functions of B2 symmetry. There are 26 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 11 symmetry adapted basis functions of B1 symmetry. There are 19 symmetry adapted basis functions of B2 symmetry. 62 basis functions, 168 primitive gaussians, 65 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 208.8273510661 Hartrees. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+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= 190 NPrTT= 1754 LenC2= 186 LenP2D= 1322. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 62 RedAO= T EigKep= 3.67D-02 NBF= 26 6 11 19 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 26 6 11 19 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 (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (B2) Virtual (A1) (B1) (B2) (A1) (A1) (B1) (A1) (B2) (B2) (A1) (A1) (A2) (B1) (A1) (B2) (A2) (B1) (B2) (B1) (A1) (A1) (A1) (B2) (B2) (A2) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=2831268. 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) = -1176.19013679 A.U. after 12 cycles NFock= 12 Conv=0.46D-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 62 NBasis= 62 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 62 NOA= 27 NOB= 27 NVA= 35 NVB= 35 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 1754 LenC2= 186 LenP2D= 1322. LDataN: DoStor=T MaxTD1= 6 Len= 172 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 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=1111 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=2799180. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 7.88D-15 8.33D-09 XBig12= 6.22D+01 3.84D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 7.88D-15 8.33D-09 XBig12= 6.44D+00 7.18D-01. 12 vectors produced by pass 2 Test12= 7.88D-15 8.33D-09 XBig12= 1.09D-01 1.33D-01. 12 vectors produced by pass 3 Test12= 7.88D-15 8.33D-09 XBig12= 1.90D-03 1.39D-02. 12 vectors produced by pass 4 Test12= 7.88D-15 8.33D-09 XBig12= 5.01D-06 7.21D-04. 10 vectors produced by pass 5 Test12= 7.88D-15 8.33D-09 XBig12= 1.08D-08 3.41D-05. 5 vectors produced by pass 6 Test12= 7.88D-15 8.33D-09 XBig12= 2.09D-11 1.44D-06. 1 vectors produced by pass 7 Test12= 7.88D-15 8.33D-09 XBig12= 4.54D-14 5.28D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 76 with 12 vectors. Isotropic polarizability for W= 0.000000 51.22 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 (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (B2) Virtual (A1) (B1) (B2) (A1) (A1) (B1) (A1) (B2) (B2) (A1) (A2) (A1) (B1) (A2) (A1) (B2) (B1) (B2) (A1) (B1) (A1) (A1) (B2) (B2) (A2) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.53977-101.53976 -56.14797 -9.47372 -9.47370 Alpha occ. eigenvalues -- -7.23331 -7.23328 -7.22900 -7.22898 -7.22816 Alpha occ. eigenvalues -- -7.22815 -4.23873 -2.79426 -2.79030 -2.78982 Alpha occ. eigenvalues -- -0.84467 -0.83293 -0.78136 -0.46804 -0.40755 Alpha occ. eigenvalues -- -0.39281 -0.36949 -0.35310 -0.35099 -0.34723 Alpha occ. eigenvalues -- -0.32710 -0.31729 Alpha virt. eigenvalues -- -0.07144 -0.05948 0.04773 0.05092 0.08901 Alpha virt. eigenvalues -- 0.14391 0.16492 0.17409 0.33293 0.33746 Alpha virt. eigenvalues -- 0.36290 0.37748 0.37982 0.45478 0.45953 Alpha virt. eigenvalues -- 0.46162 0.48494 0.53246 0.55040 0.56069 Alpha virt. eigenvalues -- 0.59621 0.61687 0.62013 0.65794 0.84731 Alpha virt. eigenvalues -- 0.84890 0.84922 0.85564 0.89709 0.91340 Alpha virt. eigenvalues -- 0.95079 0.99839 1.19901 1.27347 19.06126 Condensed to atoms (all electrons): 1 2 3 4 1 Al 11.271502 0.385475 0.385475 0.419364 2 Cl 0.385475 16.844502 -0.019546 -0.019397 3 Cl 0.385475 -0.019546 16.844502 -0.019397 4 Br 0.419364 -0.019397 -0.019397 6.775546 Mulliken charges: 1 1 Al 0.538184 2 Cl -0.191034 3 Cl -0.191034 4 Br -0.156117 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.538184 2 Cl -0.191034 3 Cl -0.191034 4 Br -0.156117 APT charges: 1 1 Al 1.647431 2 Cl -0.570084 3 Cl -0.570084 4 Br -0.507263 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Al 1.647431 2 Cl -0.570084 3 Cl -0.570084 4 Br -0.507263 Electronic spatial extent (au): = 910.2907 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.1075 Tot= 0.1075 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.5844 YY= -56.7532 ZZ= -56.8395 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.8079 YY= -2.3608 ZZ= -2.4471 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 64.1823 XYY= 0.0000 XXY= 0.0000 XXZ= 17.9070 XZZ= 0.0000 YZZ= 0.0000 YYZ= 23.3264 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -63.2429 YYYY= -563.8852 ZZZZ= -740.0229 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -106.5734 XXZZ= -135.6410 YYZZ= -220.9061 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.088273510661D+02 E-N=-3.210416099182D+03 KE= 1.164927543811D+03 Symmetry A1 KE= 6.168573449528D+02 Symmetry A2 KE= 4.563151145104D+01 Symmetry B1 KE= 6.619362019042D+01 Symmetry B2 KE= 4.362450672167D+02 Exact polarizability: 32.506 0.000 55.385 0.000 0.000 65.777 Approx polarizability: 42.122 0.000 74.809 0.000 0.000 91.785 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 1754 LenC2= 186 LenP2D= 1322. 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 --- -0.0026 0.0006 0.0026 1.3569 3.6367 4.2604 Low frequencies --- 120.5042 133.9178 185.8950 Diagonal vibrational polarizability: 25.8387453 23.2148311 26.6885746 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 A1 B1 Frequencies -- 120.5040 133.9178 185.8949 Red. masses -- 37.6456 39.5756 28.4745 Frc consts -- 0.3221 0.4182 0.5798 IR Inten -- 5.3432 6.3512 33.1798 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 -0.47 0.00 0.00 0.00 -0.25 0.93 0.00 0.00 2 17 0.00 -0.18 0.55 0.00 0.42 0.48 -0.25 0.00 0.00 3 17 0.00 -0.18 -0.55 0.00 -0.42 0.48 -0.25 0.00 0.00 4 35 0.00 0.32 0.00 0.00 0.00 -0.34 -0.10 0.00 0.00 4 5 6 A1 A1 B2 Frequencies -- 313.3025 551.8088 613.0086 Red. masses -- 39.6046 29.7075 29.1684 Frc consts -- 2.2905 5.3296 6.4580 IR Inten -- 6.5293 173.8854 185.8941 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.00 -0.39 0.00 0.00 0.88 0.00 0.85 0.00 2 17 0.00 0.54 -0.26 0.00 0.27 -0.18 0.00 -0.32 0.18 3 17 0.00 -0.54 -0.26 0.00 -0.27 -0.18 0.00 -0.32 -0.18 4 35 0.00 0.00 0.37 0.00 0.00 -0.14 0.00 -0.01 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 13 and mass 26.98154 Atom 2 has atomic number 17 and mass 34.96885 Atom 3 has atomic number 17 and mass 34.96885 Atom 4 has atomic number 35 and mass 78.91834 Molecular mass: 175.83758 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 816.089531497.732012313.82154 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) 0.10613 0.05783 0.03743 Rotational constants (GHZ): 2.21145 1.20498 0.77998 Zero-point vibrational energy 11474.8 (Joules/Mol) 2.74254 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 173.38 192.68 267.46 450.77 793.93 (Kelvin) 881.98 Zero-point correction= 0.004371 (Hartree/Particle) Thermal correction to Energy= 0.009899 Thermal correction to Enthalpy= 0.010844 Thermal correction to Gibbs Free Energy= -0.027173 Sum of electronic and zero-point Energies= -1176.185766 Sum of electronic and thermal Energies= -1176.180237 Sum of electronic and thermal Enthalpies= -1176.179293 Sum of electronic and thermal Free Energies= -1176.217310 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 6.212 15.461 80.012 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.400 Rotational 0.889 2.981 28.049 Vibrational 4.434 9.499 10.563 Vibration 1 0.609 1.932 3.092 Vibration 2 0.613 1.919 2.889 Vibration 3 0.632 1.859 2.268 Vibration 4 0.701 1.648 1.345 Vibration 5 0.907 1.136 0.540 Vibration 6 0.972 1.004 0.428 Q Log10(Q) Ln(Q) Total Bot 0.315243D+13 12.498645 28.779193 Total V=0 0.322805D+15 14.508940 33.408070 Vib (Bot) 0.114276D+00 -0.942045 -2.169139 Vib (Bot) 1 0.169566D+01 0.229338 0.528071 Vib (Bot) 2 0.152080D+01 0.182072 0.419237 Vib (Bot) 3 0.107822D+01 0.032709 0.075314 Vib (Bot) 4 0.602386D+00 -0.220125 -0.506856 Vib (Bot) 5 0.283903D+00 -0.546831 -1.259124 Vib (Bot) 6 0.240321D+00 -0.619209 -1.425781 Vib (V=0) 0.117017D+02 1.068250 2.459737 Vib (V=0) 1 0.226784D+01 0.355612 0.818828 Vib (V=0) 2 0.210089D+01 0.322402 0.742359 Vib (V=0) 3 0.168851D+01 0.227505 0.523849 Vib (V=0) 4 0.128286D+01 0.108179 0.249092 Vib (V=0) 5 0.107498D+01 0.031400 0.072301 Vib (V=0) 6 0.105476D+01 0.023152 0.053309 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.916480D+08 7.962123 18.333465 Rotational 0.301001D+06 5.478567 12.614867 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000000 0.000000000 -0.000081401 2 17 0.000000000 -0.000019464 0.000070943 3 17 0.000000000 0.000019464 0.000070943 4 35 0.000000000 0.000000000 -0.000060485 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081401 RMS 0.000041941 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. The second derivative matrix: X1 Y1 Z1 X2 Y2 X1 0.02904 Y1 0.00000 0.26020 Z1 0.00000 0.00000 0.22877 X2 -0.00995 0.00000 0.00000 0.00342 Y2 0.00000 -0.12547 0.06649 0.00000 0.13427 Z2 0.00000 0.06705 -0.05003 0.00000 -0.07105 X3 -0.00995 0.00000 0.00000 0.00340 0.00000 Y3 0.00000 -0.12547 -0.06649 0.00000 -0.00876 Z3 0.00000 -0.06705 -0.05003 0.00000 0.00184 X4 -0.00915 0.00000 0.00000 0.00312 0.00000 Y4 0.00000 -0.00927 0.00000 0.00000 -0.00003 Z4 0.00000 0.00000 -0.12872 0.00000 0.00272 Z2 X3 Y3 Z3 X4 Z2 0.05248 X3 0.00000 0.00342 Y3 -0.00184 0.00000 0.13427 Z3 0.00284 0.00000 0.07105 0.05248 X4 0.00000 0.00312 0.00000 0.00000 0.00291 Y4 0.00585 0.00000 -0.00003 -0.00585 0.00000 Z4 -0.00529 0.00000 -0.00272 -0.00529 0.00000 Y4 Z4 Y4 0.00933 Z4 0.00000 0.13930 ITU= 0 Eigenvalues --- 0.02258 0.02711 0.03825 0.16753 0.36867 Eigenvalues --- 0.41992 Angle between quadratic step and forces= 42.87 degrees. ClnCor: largest displacement from symmetrization is 6.80D-13 for atom 1. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 2.52D-29 for atom 4. TrRot= 0.000000 0.000000 0.000209 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 -1.01007 -0.00008 0.00000 -0.00153 -0.00132 -1.01139 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 3.41596 -0.00002 0.00000 0.00121 0.00121 3.41717 Z2 -2.98883 0.00007 0.00000 0.00124 0.00145 -2.98738 X3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y3 -3.41596 0.00002 0.00000 -0.00121 -0.00121 -3.41717 Z3 -2.98883 0.00007 0.00000 0.00124 0.00145 -2.98738 X4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z4 3.27860 -0.00006 0.00000 -0.00180 -0.00159 3.27702 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.001588 0.001800 YES RMS Displacement 0.000974 0.001200 YES Predicted change in Energy=-1.810813D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-283|Freq|RB3LYP|Gen|Al1Br1Cl2|SK5812|20-Oct -2014|0||# freq b3lyp/gen geom=connectivity gfinput pseudo=read||alcl2 br_monomer_opt_freq||0,1|Al,0.,0.,-0.534507|Cl,0.,1.80765,-1.58162|Cl, 0.,-1.80765,-1.58162|Br,0.,0.,1.734962||Version=EM64W-G09RevD.01|State =1-A1|HF=-1176.1901368|RMSD=4.572e-009|RMSF=4.194e-005|ZeroPoint=0.004 3705|Thermal=0.0098993|Dipole=0.,0.,-0.04231|DipoleDeriv=0.8703372,0., 0.,0.,2.0134389,0.,0.,0.,2.0585165,-0.2944113,0.,0.,0.,-0.8367733,0.29 79176,0.,0.2775795,-0.5790665,-0.2944113,0.,0.,0.,-0.8367733,-0.297917 6,0.,-0.2775795,-0.5790665,-0.2815146,0.,0.,0.,-0.3398923,0.,0.,0.,-0. 9003835|Polar=32.5063667,0.,55.384736,0.,0.,65.7768455|PG=C02V [C2(Al1 Br1),SGV(Cl2)]|NImag=0||0.02904187,0.,0.26020495,0.,0.,0.22877419,-0.0 0994743,0.,0.,0.00342250,0.,-0.12546883,0.06648799,0.,0.13426749,0.,0. 06705019,-0.05002864,0.,-0.07105494,0.05247779,-0.00994743,0.,0.,0.003 40500,0.,0.,0.00342250,0.,-0.12546883,-0.06648799,0.,-0.00876491,-0.00 184461,0.,0.13426749,0.,-0.06705019,-0.05002864,0.,0.00184461,0.002844 82,0.,0.07105494,0.05247779,-0.00914700,0.,0.,0.00311994,0.,0.,0.00311 994,0.,0.,0.00290713,0.,-0.00926729,0.,0.,-0.00003375,0.00584936,0.,-0 .00003375,-0.00584936,0.,0.00933479,0.,0.,-0.12871690,0.,0.00272234,-0 .00529397,0.,-0.00272234,-0.00529397,0.,0.,0.13930485||0.,0.,0.0000814 0,0.,0.00001946,-0.00007094,0.,-0.00001946,-0.00007094,0.,0.,0.0000604 9|||@ BLACK HOLES SUCK. Job cpu time: 0 days 0 hours 0 minutes 11.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 20 18:09:59 2014.