Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1420. 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 13-Dec-2014 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\so1612\3rd year comp lab\mini-project LA-LB\SO_AlBr2Cl _MONOMER_OPT_2_freq_calc.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # freq b3lyp/gen geom=connectivity gfinput integral=grid=ultrafine pse udo=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=-5,75=-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; ------------------------------------------- SO AlBr2Cl monomer optimisation 2 freq calc ------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 0. 0. -0.53507 Cl 0. 1.80838 -1.58072 Cl 0. -1.80838 -1.58072 Br 0. 0. 1.7343 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 -0.535068 2 17 0 0.000000 1.808379 -1.580724 3 17 0 0.000000 -1.808379 -1.580724 4 35 0 0.000000 0.000000 1.734300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Cl 2.088931 0.000000 3 Cl 2.088931 3.616758 0.000000 4 Br 2.269368 3.776191 3.776191 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 -0.535068 2 17 0 0.000000 1.808379 -1.580724 3 17 0 0.000000 -1.808379 -1.580724 4 35 0 0.000000 0.000000 1.734300 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2096674 1.2060254 0.7801975 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 208.8255385939 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= 1324. 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=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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=2833740. 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) = -1176.19014036 A.U. after 12 cycles NFock= 12 Conv=0.15D-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= 1324. 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=2800293. 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= 6.21D+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 7.25D-04. 10 vectors produced by pass 5 Test12= 7.88D-15 8.33D-09 XBig12= 1.09D-08 3.46D-05. 5 vectors produced by pass 6 Test12= 7.88D-15 8.33D-09 XBig12= 2.10D-11 1.43D-06. 1 vectors produced by pass 7 Test12= 7.88D-15 8.33D-09 XBig12= 4.55D-14 5.33D-08. InvSVY: IOpt=1 It= 1 EMax= 3.29D-16 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 -- -101.53979-101.53979 -56.14796 -9.47375 -9.47373 Alpha occ. eigenvalues -- -7.23334 -7.23331 -7.22903 -7.22901 -7.22819 Alpha occ. eigenvalues -- -7.22818 -4.23872 -2.79425 -2.79029 -2.78981 Alpha occ. eigenvalues -- -0.84470 -0.83298 -0.78131 -0.46806 -0.40760 Alpha occ. eigenvalues -- -0.39278 -0.36951 -0.35308 -0.35104 -0.34730 Alpha occ. eigenvalues -- -0.32705 -0.31723 Alpha virt. eigenvalues -- -0.07140 -0.05946 0.04785 0.05082 0.08902 Alpha virt. eigenvalues -- 0.14391 0.16488 0.17415 0.33291 0.33742 Alpha virt. eigenvalues -- 0.36287 0.37754 0.37987 0.45471 0.45956 Alpha virt. eigenvalues -- 0.46148 0.48500 0.53256 0.55049 0.56070 Alpha virt. eigenvalues -- 0.59617 0.61717 0.62001 0.65779 0.84727 Alpha virt. eigenvalues -- 0.84886 0.84919 0.85561 0.89727 0.91328 Alpha virt. eigenvalues -- 0.95090 0.99828 1.19923 1.27336 19.06132 Condensed to atoms (all electrons): 1 2 3 4 1 Al 11.271496 0.385501 0.385501 0.419418 2 Cl 0.385501 16.844367 -0.019465 -0.019445 3 Cl 0.385501 -0.019465 16.844367 -0.019445 4 Br 0.419418 -0.019445 -0.019445 6.775641 Mulliken charges: 1 1 Al 0.538083 2 Cl -0.190957 3 Cl -0.190957 4 Br -0.156169 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.538083 2 Cl -0.190957 3 Cl -0.190957 4 Br -0.156169 APT charges: 1 1 Al 1.647564 2 Cl -0.570118 3 Cl -0.570118 4 Br -0.507329 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Al 1.647564 2 Cl -0.570118 3 Cl -0.570118 4 Br -0.507329 Electronic spatial extent (au): = 910.2313 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.1133 Tot= 0.1133 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.5840 YY= -56.7529 ZZ= -56.8322 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.8057 YY= -2.3632 ZZ= -2.4425 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 64.1482 XYY= 0.0000 XXY= 0.0000 XXZ= 17.8969 XZZ= 0.0000 YZZ= 0.0000 YYZ= 23.3173 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -63.2419 YYYY= -564.2246 ZZZZ= -739.4374 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -106.6384 XXZZ= -135.5362 YYZZ= -220.8823 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.088255385939D+02 E-N=-3.210412120060D+03 KE= 1.164927886674D+03 Symmetry A1 KE= 6.168580705876D+02 Symmetry A2 KE= 4.563133273949D+01 Symmetry B1 KE= 6.619386186197D+01 Symmetry B2 KE= 4.362446214854D+02 Exact polarizability: 32.508 0.000 55.420 0.000 0.000 65.747 Approx polarizability: 42.121 0.000 74.850 0.000 0.000 91.720 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 1754 LenC2= 186 LenP2D= 1324. 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 --- -0.0014 0.0013 0.0035 1.7475 1.8226 3.4673 Low frequencies --- 120.7357 133.8449 185.7593 Diagonal vibrational polarizability: 25.8735409 23.0655088 26.7613729 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 -- 120.7357 133.8449 185.7593 Red. masses -- 37.6550 39.5835 28.4742 Frc consts -- 0.3234 0.4178 0.5789 IR Inten -- 5.3084 6.3898 33.1760 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 -- 313.6851 551.7530 614.3922 Red. masses -- 39.5852 29.7140 29.1652 Frc consts -- 2.2949 5.3297 6.4864 IR Inten -- 6.6081 173.7055 186.0734 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 0.36 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 -- 816.747901496.437192313.18509 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) 0.10605 0.05788 0.03744 Rotational constants (GHZ): 2.20967 1.20603 0.78020 Zero-point vibrational energy 11485.2 (Joules/Mol) 2.74502 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 173.71 192.57 267.27 451.32 793.85 (Kelvin) 883.97 Zero-point correction= 0.004374 (Hartree/Particle) Thermal correction to Energy= 0.009902 Thermal correction to Enthalpy= 0.010846 Thermal correction to Gibbs Free Energy= -0.027167 Sum of electronic and zero-point Energies= -1176.185766 Sum of electronic and thermal Energies= -1176.180238 Sum of electronic and thermal Enthalpies= -1176.179294 Sum of electronic and thermal Free Energies= -1176.217308 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 6.214 15.457 80.007 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.400 Rotational 0.889 2.981 28.049 Vibrational 4.436 9.496 10.557 Vibration 1 0.609 1.932 3.089 Vibration 2 0.613 1.920 2.890 Vibration 3 0.632 1.859 2.270 Vibration 4 0.702 1.648 1.343 Vibration 5 0.907 1.136 0.541 Vibration 6 0.974 1.001 0.426 Q Log10(Q) Ln(Q) Total Bot 0.313422D+13 12.496129 28.773401 Total V=0 0.322286D+15 14.508241 33.406460 Vib (Bot) 0.113635D+00 -0.944488 -2.174764 Vib (Bot) 1 0.169231D+01 0.228481 0.526096 Vib (Bot) 2 0.152166D+01 0.182317 0.419800 Vib (Bot) 3 0.107906D+01 0.033047 0.076093 Vib (Bot) 4 0.601517D+00 -0.220752 -0.508301 Vib (Bot) 5 0.283947D+00 -0.546763 -1.258969 Vib (Bot) 6 0.239433D+00 -0.620817 -1.429484 Vib (V=0) 0.116849D+02 1.067624 2.458295 Vib (V=0) 1 0.226463D+01 0.354998 0.817412 Vib (V=0) 2 0.210170D+01 0.322571 0.742746 Vib (V=0) 3 0.168928D+01 0.227700 0.524300 Vib (V=0) 4 0.128219D+01 0.107953 0.248570 Vib (V=0) 5 0.107500D+01 0.031409 0.072321 Vib (V=0) 6 0.105437D+01 0.022994 0.052945 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.916480D+08 7.962123 18.333465 Rotational 0.300950D+06 5.478495 12.614701 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000000 0.000000000 0.000002815 2 17 0.000000000 0.000004044 -0.000001781 3 17 0.000000000 -0.000004044 -0.000001781 4 35 0.000000000 0.000000000 0.000000747 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004044 RMS 0.000001990 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 0.02900 Y1 0.00000 0.26151 Z1 0.00000 0.00000 0.22855 X2 -0.00993 0.00000 0.00000 0.00341 Y2 0.00000 -0.12613 0.06657 0.00000 0.13489 Z2 0.00000 0.06712 -0.04990 0.00000 -0.07115 X3 -0.00993 0.00000 0.00000 0.00339 0.00000 Y3 0.00000 -0.12613 -0.06657 0.00000 -0.00873 Z3 0.00000 -0.06712 -0.04990 0.00000 0.00185 X4 -0.00914 0.00000 0.00000 0.00313 0.00000 Y4 0.00000 -0.00926 0.00000 0.00000 -0.00004 Z4 0.00000 0.00000 -0.12876 0.00000 0.00273 Z2 X3 Y3 Z3 X4 Z2 0.05240 X3 0.00000 0.00341 Y3 -0.00185 0.00000 0.13489 Z3 0.00280 0.00000 0.07115 0.05240 X4 0.00000 0.00313 0.00000 0.00000 0.00288 Y4 0.00588 0.00000 -0.00004 -0.00588 0.00000 Z4 -0.00530 0.00000 -0.00273 -0.00530 0.00000 Y4 Z4 Y4 0.00934 Z4 0.00000 0.13936 ITU= 0 Eigenvalues --- 0.02264 0.02709 0.03820 0.16787 0.36867 Eigenvalues --- 0.42178 Angle between quadratic step and forces= 42.84 degrees. ClnCor: largest displacement from symmetrization is 1.26D-12 for atom 3. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 7.57D-29 for atom 4. TrRot= 0.000000 0.000000 0.000000 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 -1.01113 0.00000 0.00000 -0.00001 -0.00001 -1.01114 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 3.41734 0.00000 0.00000 0.00003 0.00003 3.41737 Z2 -2.98714 0.00000 0.00000 0.00000 0.00000 -2.98713 X3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y3 -3.41734 0.00000 0.00000 -0.00003 -0.00003 -3.41737 Z3 -2.98714 0.00000 0.00000 0.00000 0.00000 -2.98713 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 3.27735 0.00000 0.00000 0.00000 0.00000 3.27735 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000032 0.001800 YES RMS Displacement 0.000013 0.001200 YES Predicted change in Energy=-1.167704D-10 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-LAP85|Freq|RB3LYP|Gen|Al1Br1Cl2|SO1612|13-D ec-2014|0||# freq b3lyp/gen geom=connectivity gfinput integral=grid=ul trafine pseudo=read||SO AlBr2Cl monomer optimisation 2 freq calc||0,1| Al,0.,0.,-0.535068|Cl,0.,1.808379,-1.580724|Cl,0.,-1.808379,-1.580724| Br,0.,0.,1.7343||Version=EM64W-G09RevD.01|State=1-A1|HF=-1176.1901404| RMSD=1.499e-009|RMSF=1.990e-006|ZeroPoint=0.0043745|Thermal=0.009902|D ipole=0.,0.,-0.0445653|DipoleDeriv=0.8703046,0.,0.,0.,2.0142491,0.,0., 0.,2.0581387,-0.294338,0.,0.,0.,-0.8371625,0.2981105,0.,0.27726,-0.578 8529,-0.294338,0.,0.,0.,-0.8371625,-0.2981105,0.,-0.27726,-0.5788529,- 0.2816286,0.,0.,0.,-0.3399241,0.,0.,0.,-0.9004329|Polar=32.5078627,0., 55.4195119,0.,0.,65.7474724|PG=C02V [C2(Al1Br1),SGV(Cl2)]|NImag=0||0.0 2900061,0.,0.26151110,0.,0.,0.22855277,-0.00993182,0.,0.,0.00341049,0. ,-0.12612564,0.06656938,0.,0.13489407,0.,0.06711986,-0.04989824,0.,-0. 07115178,0.05240111,-0.00993182,0.,0.,0.00339458,0.,0.,0.00341049,0.,- 0.12612564,-0.06656938,0.,-0.00872982,-0.00184823,0.,0.13489407,0.,-0. 06711986,-0.04989824,0.,0.00184823,0.00280098,0.,0.07115178,0.05240111 ,-0.00913698,0.,0.,0.00312674,0.,0.,0.00312674,0.,0.,0.00288351,0.,-0. 00925982,0.,0.,-0.00003861,0.00588014,0.,-0.00003861,-0.00588014,0.,0. 00933703,0.,0.,-0.12875629,0.,0.00273418,-0.00530385,0.,-0.00273418,-0 .00530385,0.,0.,0.13936400||0.,0.,-0.00000282,0.,-0.00000404,0.0000017 8,0.,0.00000404,0.00000178,0.,0.,-0.00000075|||@ TO SEE A WORLD IN A GRAIN OF SAND AND A HEAVEN IN A WILD FLOWER HOLD INFINITY IN THE PALM OF YOUR HAND AND ETERNITY IN AN HOUR -- WILLIAM BLAKE Job cpu time: 0 days 0 hours 0 minutes 49.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sat Dec 13 00:27:41 2014.