Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/86752/Gau-14143.inp" -scrdir="/home/scan-user-1/run/86752/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 14144. 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. 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: ES64L-G09RevD.01 24-Apr-2013 28-Jan-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6383520.cx1b/rwf ------------------------------------------------------ # 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 C2v Frequency ----------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 1.62279 0.45986 -0.00024 Al -1.62297 0.45995 0.00049 Cl 2.61844 2.30195 -0.00046 Cl -2.61865 2.3019 0.00052 Br -2.76445 -1.50749 -0.00007 Br 2.76377 -1.50792 0.00045 Cl 0.00071 0.45005 -1.62759 Cl 0.00104 0.45092 1.62655 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 1.622794 0.459862 -0.000242 2 13 0 -1.622972 0.459950 0.000490 3 17 0 2.618442 2.301954 -0.000455 4 17 0 -2.618653 2.301895 0.000520 5 35 0 -2.764451 -1.507494 -0.000067 6 35 0 2.763767 -1.507918 0.000447 7 17 0 0.000713 0.450051 -1.627586 8 17 0 0.001042 0.450917 1.626550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245766 0.000000 3 Cl 2.093948 4.624129 0.000000 4 Cl 4.624171 2.093834 5.237095 0.000000 5 Br 4.808161 2.274601 6.594500 3.812178 0.000000 6 Br 2.274638 4.807908 3.812643 6.594325 5.528218 7 Cl 2.297714 2.299366 3.595776 3.597379 3.758581 8 Cl 2.297088 2.298168 3.595034 3.596233 3.758884 6 7 8 6 Br 0.000000 7 Cl 3.757473 0.000000 8 Cl 3.756846 3.254136 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.622794 0.459862 0.000242 2 13 0 1.622972 0.459950 -0.000490 3 17 0 -2.618442 2.301954 0.000455 4 17 0 2.618653 2.301895 -0.000520 5 35 0 2.764451 -1.507494 0.000067 6 35 0 -2.763767 -1.507918 -0.000447 7 17 0 -0.000713 0.450051 1.627586 8 17 0 -0.001042 0.450917 -1.626550 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5382535 0.2510897 0.1957796 General basis read from cards: (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 13 No pseudopotential on this center. 2 13 No pseudopotential on this center. 3 17 No pseudopotential on this center. 4 17 No pseudopotential on this center. 5 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 6 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 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 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 5 0 S 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 **** 6 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 **** 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 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 825.9280771563 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.48D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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. Keep R1 ints in memory in canonical form, NReq=31230353. 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) = -2352.41626636 A.U. after 12 cycles NFock= 12 Conv=0.50D-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 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 6 Len= 172 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=31161987. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 1.40D-14 3.70D-09 XBig12= 1.07D+02 4.48D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 1.40D-14 3.70D-09 XBig12= 1.05D+01 8.32D-01. 24 vectors produced by pass 2 Test12= 1.40D-14 3.70D-09 XBig12= 2.11D-01 1.15D-01. 24 vectors produced by pass 3 Test12= 1.40D-14 3.70D-09 XBig12= 8.52D-03 1.83D-02. 24 vectors produced by pass 4 Test12= 1.40D-14 3.70D-09 XBig12= 2.04D-05 1.08D-03. 22 vectors produced by pass 5 Test12= 1.40D-14 3.70D-09 XBig12= 5.42D-08 7.05D-05. 9 vectors produced by pass 6 Test12= 1.40D-14 3.70D-09 XBig12= 5.73D-11 1.39D-06. 3 vectors produced by pass 7 Test12= 1.40D-14 3.70D-09 XBig12= 1.07D-13 4.68D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 154 with 27 vectors. Isotropic polarizability for W= 0.000000 104.80 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.59188-101.59174-101.53731-101.53716 -56.16358 Alpha occ. eigenvalues -- -56.16337 -9.52760 -9.52744 -9.47106 -9.47091 Alpha occ. eigenvalues -- -7.28559 -7.28544 -7.28471 -7.28456 -7.28127 Alpha occ. eigenvalues -- -7.28112 -7.23068 -7.23054 -7.22602 -7.22587 Alpha occ. eigenvalues -- -7.22580 -7.22566 -4.25140 -4.25122 -2.80540 Alpha occ. eigenvalues -- -2.80521 -2.80459 -2.80441 -2.80289 -2.80271 Alpha occ. eigenvalues -- -0.91067 -0.88775 -0.83718 -0.83562 -0.78018 Alpha occ. eigenvalues -- -0.77943 -0.51124 -0.50845 -0.46393 -0.43578 Alpha occ. eigenvalues -- -0.42582 -0.41235 -0.41199 -0.40141 -0.38670 Alpha occ. eigenvalues -- -0.37259 -0.35482 -0.35256 -0.35062 -0.34939 Alpha occ. eigenvalues -- -0.32298 -0.32277 -0.31976 -0.31905 Alpha virt. eigenvalues -- -0.06382 -0.04769 -0.03209 0.01409 0.01952 Alpha virt. eigenvalues -- 0.02804 0.03037 0.05134 0.08362 0.11548 Alpha virt. eigenvalues -- 0.13385 0.14618 0.14935 0.17134 0.18198 Alpha virt. eigenvalues -- 0.19675 0.27898 0.32838 0.33001 0.33494 Alpha virt. eigenvalues -- 0.33673 0.34870 0.37524 0.37700 0.37835 Alpha virt. eigenvalues -- 0.40933 0.43204 0.43772 0.47852 0.47931 Alpha virt. eigenvalues -- 0.50577 0.51283 0.52099 0.53704 0.54155 Alpha virt. eigenvalues -- 0.54403 0.55275 0.55282 0.58693 0.61771 Alpha virt. eigenvalues -- 0.61975 0.63107 0.64141 0.65057 0.65096 Alpha virt. eigenvalues -- 0.66714 0.69182 0.74054 0.79897 0.80705 Alpha virt. eigenvalues -- 0.81574 0.84439 0.84532 0.85545 0.85677 Alpha virt. eigenvalues -- 0.85772 0.86031 0.89708 0.95223 0.95326 Alpha virt. eigenvalues -- 0.97357 0.97549 1.05756 1.06514 1.09203 Alpha virt. eigenvalues -- 1.14469 1.25500 1.25849 19.15909 19.51493 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.290060 -0.043755 0.420057 -0.004526 -0.002339 0.449405 2 Al -0.043755 11.289865 -0.004528 0.420054 0.449386 -0.002329 3 Cl 0.420057 -0.004528 16.823861 0.000022 -0.000003 -0.017278 4 Cl -0.004526 0.420054 0.000022 16.823472 -0.017299 -0.000003 5 Br -0.002339 0.449386 -0.000003 -0.017299 6.754969 0.000005 6 Br 0.449405 -0.002329 -0.017278 -0.000003 0.000005 6.755337 7 Cl 0.199203 0.198765 -0.018444 -0.018373 -0.018034 -0.018077 8 Cl 0.199249 0.199057 -0.018466 -0.018416 -0.018012 -0.018096 7 8 1 Al 0.199203 0.199249 2 Al 0.198765 0.199057 3 Cl -0.018444 -0.018466 4 Cl -0.018373 -0.018416 5 Br -0.018034 -0.018012 6 Br -0.018077 -0.018096 7 Cl 16.884628 -0.050094 8 Cl -0.050094 16.883546 Mulliken charges: 1 1 Al 0.492647 2 Al 0.493484 3 Cl -0.185222 4 Cl -0.184931 5 Br -0.148673 6 Br -0.148963 7 Cl -0.159574 8 Cl -0.158768 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.492647 2 Al 0.493484 3 Cl -0.185222 4 Cl -0.184931 5 Br -0.148673 6 Br -0.148963 7 Cl -0.159574 8 Cl -0.158768 APT charges: 1 1 Al 1.822719 2 Al 1.823019 3 Cl -0.584228 4 Cl -0.584021 5 Br -0.516151 6 Br -0.516405 7 Cl -0.722571 8 Cl -0.722362 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Al 1.822719 2 Al 1.823019 3 Cl -0.584228 4 Cl -0.584021 5 Br -0.516151 6 Br -0.516405 7 Cl -0.722571 8 Cl -0.722362 Electronic spatial extent (au): = 2830.3010 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0100 Y= 0.1632 Z= -0.0044 Tot= 0.1636 Quadrupole moment (field-independent basis, Debye-Ang): XX= -116.8712 YY= -114.5139 ZZ= -102.9069 XY= 0.0027 XZ= -0.0020 YZ= -0.0026 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4405 YY= -3.0833 ZZ= 8.5238 XY= 0.0027 XZ= -0.0020 YZ= -0.0026 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0933 YYY= -115.0398 ZZZ= -0.0328 XYY= 0.0523 XXY= -37.8088 XXZ= -0.0030 XZZ= 0.0163 YZZ= -32.7065 YYZ= -0.0063 XYZ= 0.0029 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3099.2380 YYYY= -1427.2969 ZZZZ= -521.2799 XXXY= 0.0026 XXXZ= 0.0574 YYYX= 0.0426 YYYZ= 0.0148 ZZZX= 0.0465 ZZZY= 0.0020 XXYY= -767.8786 XXZZ= -573.0249 YYZZ= -330.3514 XXYZ= 0.0002 YYXZ= 0.0329 ZZXY= 0.0040 N-N= 8.259280771563D+02 E-N=-7.235283096610D+03 KE= 2.329923182056D+03 Exact polarizability: 117.732 -0.005 118.534 0.004 -0.003 78.133 Approx polarizability: 143.360 -0.012 171.524 0.012 -0.007 110.999 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -4.2277 -2.4315 -0.0034 -0.0020 -0.0011 1.3300 Low frequencies --- 17.1789 50.9119 78.5445 Diagonal vibrational polarizability: 98.5864368 73.6657217 41.1599042 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 A A A Frequencies -- 17.1760 50.9119 78.5445 Red. masses -- 51.6951 43.2932 42.3614 Frc consts -- 0.0090 0.0661 0.1540 IR Inten -- 0.4372 0.0000 0.0222 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 -0.09 0.00 0.00 0.00 0.12 0.13 0.03 0.00 2 13 0.00 -0.09 0.00 0.00 0.00 -0.12 -0.13 0.03 0.00 3 17 0.37 0.11 0.00 0.00 0.00 0.61 0.55 0.25 0.00 4 17 -0.37 0.11 0.00 0.00 0.00 -0.61 -0.55 0.25 0.00 5 35 0.41 0.15 0.00 0.00 0.00 0.31 -0.29 -0.06 0.00 6 35 -0.41 0.15 0.00 0.00 0.00 -0.31 0.29 -0.06 0.00 7 17 0.00 -0.39 0.00 0.12 0.00 0.00 0.00 -0.15 0.08 8 17 0.00 -0.39 0.00 -0.12 0.00 0.00 0.00 -0.15 -0.08 4 5 6 A A A Frequencies -- 98.9677 103.1303 120.5316 Red. masses -- 41.9848 37.9318 38.6324 Frc consts -- 0.2423 0.2377 0.3307 IR Inten -- 0.1738 2.7540 12.9188 Atom AN X Y Z X Y Z X Y Z 1 13 0.15 -0.36 0.00 0.00 0.00 -0.25 0.28 -0.01 0.00 2 13 0.15 0.37 0.00 0.00 0.00 -0.25 0.28 0.01 0.00 3 17 0.38 -0.25 0.00 0.00 0.00 0.03 -0.37 -0.38 0.00 4 17 0.38 0.25 0.00 0.00 0.00 0.03 -0.37 0.38 0.00 5 35 -0.30 0.14 0.00 0.00 0.00 0.21 -0.06 -0.23 0.00 6 35 -0.30 -0.14 0.00 0.00 0.00 0.21 -0.06 0.23 0.00 7 17 0.17 0.00 0.00 0.00 -0.54 -0.32 0.29 0.00 0.00 8 17 0.17 0.00 0.00 0.00 0.54 -0.32 0.29 0.00 0.00 7 8 9 A A A Frequencies -- 122.7174 156.7674 158.4461 Red. masses -- 34.1953 31.3210 41.2688 Frc consts -- 0.3034 0.4535 0.6104 IR Inten -- 5.9885 0.0001 5.1404 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.00 -0.25 0.00 0.00 0.53 0.06 0.15 0.00 2 13 0.00 0.00 -0.25 0.00 0.00 -0.53 -0.06 0.15 0.00 3 17 0.00 0.00 0.43 0.00 0.00 -0.26 -0.30 -0.05 0.00 4 17 0.00 0.00 0.43 0.00 0.00 0.26 0.30 -0.05 0.00 5 35 0.00 0.00 0.05 0.00 0.00 0.09 -0.17 0.21 0.00 6 35 0.00 0.00 0.05 0.00 0.00 -0.09 0.17 0.22 0.00 7 17 0.00 0.36 -0.35 0.38 0.00 0.00 0.00 -0.55 0.02 8 17 0.00 -0.36 -0.35 -0.38 0.00 0.00 0.00 -0.55 -0.02 10 11 12 A A A Frequencies -- 193.9249 263.9313 278.8948 Red. masses -- 35.0490 31.0110 38.2984 Frc consts -- 0.7766 1.2728 1.7551 IR Inten -- 1.5887 0.0232 25.3932 Atom AN X Y Z X Y Z X Y Z 1 13 -0.39 0.18 0.00 0.00 0.00 0.50 0.10 -0.18 -0.01 2 13 0.39 0.18 0.00 0.00 0.00 -0.50 0.10 0.18 0.01 3 17 -0.14 0.42 0.00 0.00 -0.01 0.04 0.20 -0.32 0.00 4 17 0.14 0.42 0.00 0.00 0.01 -0.04 0.20 0.32 0.00 5 35 0.02 -0.18 0.00 0.00 0.00 -0.01 0.11 -0.19 0.00 6 35 -0.02 -0.18 0.00 0.00 0.00 0.01 0.11 0.19 0.00 7 17 0.00 -0.14 -0.27 -0.51 0.00 0.00 -0.51 0.00 0.01 8 17 0.00 -0.14 0.27 0.49 0.00 0.00 -0.53 0.00 -0.01 13 14 15 A A A Frequencies -- 308.6961 413.2395 420.0302 Red. masses -- 36.3722 29.3586 30.2064 Frc consts -- 2.0421 2.9539 3.1399 IR Inten -- 2.2128 149.1266 411.1376 Atom AN X Y Z X Y Z X Y Z 1 13 0.05 0.13 0.00 -0.01 0.00 0.60 0.60 0.22 0.01 2 13 -0.05 0.13 0.00 -0.01 0.01 0.59 0.61 -0.23 0.01 3 17 -0.15 0.21 0.00 0.00 0.00 -0.04 -0.09 0.12 0.00 4 17 0.15 0.20 0.00 0.00 0.00 -0.04 -0.09 -0.12 0.00 5 35 0.07 -0.12 0.00 0.00 0.00 -0.02 -0.08 0.12 0.00 6 35 -0.07 -0.12 0.00 0.00 0.00 -0.02 -0.07 -0.12 0.00 7 17 0.00 -0.04 0.63 0.00 0.00 -0.38 -0.21 0.00 -0.01 8 17 0.00 -0.04 -0.63 0.01 0.00 -0.38 -0.21 0.00 -0.01 16 17 18 A A A Frequencies -- 461.2463 570.2264 582.2488 Red. masses -- 29.5950 29.4405 29.3169 Frc consts -- 3.7097 5.6402 5.8558 IR Inten -- 34.5256 32.1210 277.8010 Atom AN X Y Z X Y Z X Y Z 1 13 0.61 0.25 0.00 -0.15 0.59 0.00 -0.19 0.58 0.00 2 13 -0.61 0.25 0.00 -0.14 -0.59 0.00 0.19 0.58 0.00 3 17 -0.07 0.08 0.00 0.17 -0.32 0.00 0.16 -0.31 0.00 4 17 0.07 0.08 0.00 0.17 0.31 0.00 -0.17 -0.31 0.00 5 35 0.07 -0.11 0.00 -0.03 0.06 0.00 0.03 -0.05 0.00 6 35 -0.07 -0.11 0.00 -0.03 -0.06 0.00 -0.02 -0.05 0.00 7 17 0.00 -0.02 -0.18 0.01 0.00 0.00 0.00 -0.02 0.03 8 17 0.00 -0.02 0.19 0.01 0.00 0.00 0.00 -0.02 -0.03 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 13 and mass 26.98154 Atom 2 has atomic number 13 and mass 26.98154 Atom 3 has atomic number 17 and mass 34.96885 Atom 4 has atomic number 17 and mass 34.96885 Atom 5 has atomic number 35 and mass 78.91834 Atom 6 has atomic number 35 and mass 78.91834 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 -- 3352.957817187.633999218.22889 X 1.00000 0.00000 -0.00001 Y 0.00000 1.00000 -0.00001 Z 0.00001 0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02583 0.01205 0.00940 Rotational constants (GHZ): 0.53825 0.25109 0.19578 Zero-point vibrational energy 26315.6 (Joules/Mol) 6.28959 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 24.71 73.25 113.01 142.39 148.38 (Kelvin) 173.42 176.56 225.55 227.97 279.01 379.74 401.27 444.14 594.56 604.33 663.63 820.43 837.73 Zero-point correction= 0.010023 (Hartree/Particle) Thermal correction to Energy= 0.022567 Thermal correction to Enthalpy= 0.023511 Thermal correction to Gibbs Free Energy= -0.034140 Sum of electronic and zero-point Energies= -2352.406243 Sum of electronic and thermal Energies= -2352.393699 Sum of electronic and thermal Enthalpies= -2352.392755 Sum of electronic and thermal Free Energies= -2352.450407 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.161 36.762 121.339 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 33.762 Vibrational 12.384 30.801 44.110 Vibration 1 0.593 1.986 6.937 Vibration 2 0.595 1.977 4.782 Vibration 3 0.600 1.964 3.927 Vibration 4 0.604 1.950 3.475 Vibration 5 0.605 1.947 3.394 Vibration 6 0.609 1.932 3.092 Vibration 7 0.610 1.930 3.057 Vibration 8 0.620 1.895 2.588 Vibration 9 0.621 1.893 2.568 Vibration 10 0.635 1.848 2.190 Vibration 11 0.670 1.739 1.636 Vibration 12 0.679 1.713 1.540 Vibration 13 0.698 1.657 1.369 Vibration 14 0.777 1.441 0.915 Vibration 15 0.783 1.427 0.892 Vibration 16 0.819 1.336 0.762 Vibration 17 0.926 1.096 0.504 Vibration 18 0.939 1.070 0.481 Q Log10(Q) Ln(Q) Total Bot 0.505225D+16 15.703485 36.158610 Total V=0 0.205958D+21 20.313780 46.774206 Vib (Bot) 0.365292D+01 0.562640 1.295526 Vib (Bot) 1 0.120613D+02 1.081396 2.490006 Vib (Bot) 2 0.406005D+01 0.608531 1.401195 Vib (Bot) 3 0.262259D+01 0.418730 0.964161 Vib (Bot) 4 0.207410D+01 0.316829 0.729525 Vib (Bot) 5 0.198876D+01 0.298583 0.687512 Vib (Bot) 6 0.169526D+01 0.229236 0.527835 Vib (Bot) 7 0.166421D+01 0.221208 0.509350 Vib (Bot) 8 0.129086D+01 0.110879 0.255308 Vib (Bot) 9 0.127653D+01 0.106032 0.244148 Vib (Bot) 10 0.103056D+01 0.013075 0.030107 Vib (Bot) 11 0.734486D+00 -0.134016 -0.308584 Vib (Bot) 12 0.689772D+00 -0.161295 -0.371395 Vib (Bot) 13 0.613016D+00 -0.212528 -0.489364 Vib (Bot) 14 0.427095D+00 -0.369476 -0.850749 Vib (Bot) 15 0.418030D+00 -0.378792 -0.872201 Vib (Bot) 16 0.368377D+00 -0.433707 -0.998648 Vib (Bot) 17 0.269842D+00 -0.568891 -1.309919 Vib (Bot) 18 0.261123D+00 -0.583154 -1.342762 Vib (V=0) 0.148914D+06 5.172935 11.911122 Vib (V=0) 1 0.125717D+02 1.099394 2.531449 Vib (V=0) 2 0.459072D+01 0.661881 1.524037 Vib (V=0) 3 0.316982D+01 0.501035 1.153676 Vib (V=0) 4 0.263351D+01 0.420535 0.968318 Vib (V=0) 5 0.255065D+01 0.406651 0.936349 Vib (V=0) 6 0.226746D+01 0.355539 0.818659 Vib (V=0) 7 0.223770D+01 0.349801 0.805448 Vib (V=0) 8 0.188431D+01 0.275153 0.633563 Vib (V=0) 9 0.187096D+01 0.272065 0.626453 Vib (V=0) 10 0.164545D+01 0.216286 0.498016 Vib (V=0) 11 0.138852D+01 0.142553 0.328239 Vib (V=0) 12 0.135193D+01 0.130954 0.301533 Vib (V=0) 13 0.129107D+01 0.110949 0.255470 Vib (V=0) 14 0.115758D+01 0.063551 0.146331 Vib (V=0) 15 0.115173D+01 0.061350 0.141263 Vib (V=0) 16 0.112105D+01 0.049625 0.114265 Vib (V=0) 17 0.106817D+01 0.028639 0.065945 Vib (V=0) 18 0.106408D+01 0.026974 0.062110 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.533553D+07 6.727177 15.489898 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000118879 0.000043946 -0.000091075 2 13 0.000108706 0.000023912 -0.000127656 3 17 0.000019451 -0.000013014 -0.000001827 4 17 0.000004067 -0.000003660 -0.000000719 5 35 0.000025575 0.000004796 0.000013087 6 35 0.000010174 -0.000006736 -0.000001017 7 17 -0.000148763 -0.000015255 0.000099202 8 17 -0.000138089 -0.000033989 0.000110005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000148763 RMS 0.000070460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00058 0.00471 0.01112 0.01630 0.01664 Eigenvalues --- 0.01971 0.02235 0.03007 0.03880 0.05399 Eigenvalues --- 0.08371 0.11799 0.13757 0.19266 0.23348 Eigenvalues --- 0.26918 0.37778 0.39083 Angle between quadratic step and forces= 49.43 degrees. Linear search not attempted -- first point. TrRot= -0.000099 0.000002 0.000019 -0.000009 -0.000024 -0.000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 3.06664 0.00012 0.00000 0.00045 0.00037 3.06700 Y1 0.86901 0.00004 0.00000 0.00041 0.00036 0.86937 Z1 -0.00046 -0.00009 0.00000 0.00006 0.00015 -0.00030 X2 -3.06697 0.00011 0.00000 0.00038 0.00030 -3.06667 Y2 0.86918 0.00002 0.00000 0.00041 0.00046 0.86964 Z2 0.00093 -0.00013 0.00000 -0.00074 -0.00080 0.00013 X3 4.94814 0.00002 0.00000 0.00154 0.00152 4.94966 Y3 4.35006 -0.00001 0.00000 -0.00037 -0.00046 4.34961 Z3 -0.00086 0.00000 0.00000 -0.00007 0.00007 -0.00079 X4 -4.94854 0.00000 0.00000 -0.00047 -0.00049 -4.94903 Y4 4.34995 0.00000 0.00000 0.00000 0.00009 4.35004 Z4 0.00098 0.00000 0.00000 -0.00096 -0.00106 -0.00008 X5 -5.22406 0.00003 0.00000 0.00170 0.00155 -5.22250 Y5 -2.84875 0.00000 0.00000 -0.00043 -0.00033 -2.84908 Z5 -0.00013 0.00001 0.00000 0.00090 0.00079 0.00066 X6 5.22276 0.00001 0.00000 -0.00011 -0.00026 5.22251 Y6 -2.84955 -0.00001 0.00000 0.00011 0.00001 -2.84954 Z6 0.00084 0.00000 0.00000 -0.00109 -0.00094 -0.00010 X7 0.00135 -0.00015 0.00000 -0.00140 -0.00141 -0.00006 Y7 0.85047 -0.00002 0.00000 0.00045 0.00045 0.85092 Z7 -3.07569 0.00010 0.00000 0.00086 0.00088 -3.07481 X8 0.00197 -0.00014 0.00000 -0.00142 -0.00158 0.00039 Y8 0.85211 -0.00003 0.00000 -0.00058 -0.00058 0.85153 Z8 3.07373 0.00011 0.00000 0.00089 0.00091 3.07464 Item Value Threshold Converged? Maximum Force 0.000149 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.001582 0.001800 YES RMS Displacement 0.000813 0.001200 YES Predicted change in Energy=-4.498040D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-29-15-2\Freq\RB3LYP\Gen\Al2Br2Cl4\SCAN-USER-1\28-Jan-2014 \0\\# freq b3lyp/gen geom=connectivity gfinput pseudo=read\\Al2Cl4Br2 C2v Frequency\\0,1\Al,1.622794,0.459862,-0.000242\Al,-1.622972,0.45995 ,0.00049\Cl,2.618442,2.301954,-0.000455\Cl,-2.618653,2.301895,0.00052\ Br,-2.764451,-1.507494,-0.000067\Br,2.763767,-1.507918,0.000447\Cl,0.0 00713,0.450051,-1.627586\Cl,0.001042,0.450917,1.62655\\Version=ES64L-G 09RevD.01\State=1-A\HF=-2352.4162664\RMSD=5.019e-09\RMSF=7.046e-05\Zer oPoint=0.0100231\Thermal=0.0225672\Dipole=-0.0039318,0.064222,0.001725 3\DipoleDeriv=2.2742349,-0.0190195,0.0001028,-0.0293335,1.8903079,-0.0 001309,0.000097,-0.0001436,1.3036143,2.275375,0.0190056,-0.0001536,0.0 292802,1.8900237,0.0002585,-0.0002264,0.0002006,1.3036597,-0.5820522,- 0.2333017,0.000017,-0.3106766,-0.8588875,0.0000775,0.0000125,0.0000465 ,-0.3117449,-0.5818796,0.2333835,0.0000676,0.3104997,-0.8586165,-0.000 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8507,-0.00019182,-0.00059679,0.10671575\\-0.00011888,-0.00004395,0.000 09107,-0.00010871,-0.00002391,0.00012766,-0.00001945,0.00001301,0.0000 0183,-0.00000407,0.00000366,0.00000072,-0.00002557,-0.00000480,-0.0000 1309,-0.00001017,0.00000674,0.00000102,0.00014876,0.00001526,-0.000099 20,0.00013809,0.00003399,-0.00011001\\\@ AN AIRPLANE IS A COLLECTION OF SPARE PARTS FLYING IN CLOSE FORMATION. Job cpu time: 0 days 0 hours 3 minutes 37.8 seconds. File lengths (MBytes): RWF= 25 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 28 12:32:31 2014.