Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/86373/Gau-32364.inp" -scrdir="/home/scan-user-1/run/86373/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 32365. 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 25-Jan-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6341781.cx1b/rwf ------------------------------------------------------------- # freq b3lyp/gen nosymm geom=connectivity gfinput pseudo=read ------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,15=1,17=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=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1,30=1/1,2,3,16; 1/10=4,30=1/3; 99//99; -------------------- Al2Cl4Br2_3_Gen_Freq -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Br 2.66262 1.32491 1.95177 Cl 2.5866 1.01854 -1.84805 Cl -0.23003 2.47602 -0.1518 Cl 0.13501 -0.74922 0.10159 Al -1.65938 0.67917 -0.04731 Al 1.56459 1.04627 -0.02077 Cl -2.61844 0.42665 -1.89138 Br -2.82488 0.70035 1.90593 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 35 0 2.662624 1.324906 1.951774 2 17 0 2.586599 1.018537 -1.848050 3 17 0 -0.230032 2.476023 -0.151796 4 17 0 0.135013 -0.749222 0.101590 5 13 0 -1.659376 0.679172 -0.047308 6 13 0 1.564589 1.046267 -0.020774 7 17 0 -2.618437 0.426649 -1.891377 8 35 0 -2.824881 0.700353 1.905929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Cl 3.812913 0.000000 3 Cl 3.757331 3.596520 0.000000 4 Cl 3.756861 3.596713 3.255713 0.000000 5 Al 4.805516 4.624516 2.298394 2.298328 0.000000 6 Al 2.274701 2.093851 2.298268 2.298356 3.244906 7 Cl 6.592896 5.238760 3.595908 3.596676 2.093838 8 Br 5.523122 6.593763 3.757722 3.757377 2.274640 6 7 8 6 Al 0.000000 7 Cl 4.623936 0.000000 8 Br 4.806172 3.812750 0.000000 Symmetry turned off by external request. Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 0.5379343 0.2513161 0.1959022 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 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 2 17 No pseudopotential on this center. 3 17 No pseudopotential on this center. 4 17 No pseudopotential on this center. 5 13 No pseudopotential on this center. 6 13 No pseudopotential on this center. 7 17 No pseudopotential on this center. 8 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 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 **** 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 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.1398310000D+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 **** 6 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 **** 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 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 **** 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 825.8892248967 Hartrees. Warning! Br atom 1 may be hypervalent but has no d functions. Warning! Br atom 8 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 off. 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230191. 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) = -2352.41628070 A.U. after 12 cycles NFock= 12 Conv=0.51D-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= 1.06D+02 4.45D+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 8.20D-01. 24 vectors produced by pass 2 Test12= 1.40D-14 3.70D-09 XBig12= 2.08D-01 1.17D-01. 24 vectors produced by pass 3 Test12= 1.40D-14 3.70D-09 XBig12= 5.95D-03 1.28D-02. 24 vectors produced by pass 4 Test12= 1.40D-14 3.70D-09 XBig12= 1.43D-05 7.62D-04. 23 vectors produced by pass 5 Test12= 1.40D-14 3.70D-09 XBig12= 3.64D-08 4.74D-05. 6 vectors produced by pass 6 Test12= 1.40D-14 3.70D-09 XBig12= 4.82D-11 1.21D-06. 3 vectors produced by pass 7 Test12= 1.40D-14 3.70D-09 XBig12= 9.20D-14 4.81D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 152 with 27 vectors. Isotropic polarizability for W= 0.000000 104.79 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. ********************************************************************** Alpha occ. eigenvalues -- -101.59184-101.59181-101.53728-101.53726 -56.16350 Alpha occ. eigenvalues -- -56.16348 -9.52755 -9.52750 -9.47103 -9.47100 Alpha occ. eigenvalues -- -7.28553 -7.28551 -7.28465 -7.28464 -7.28121 Alpha occ. eigenvalues -- -7.28118 -7.23065 -7.23063 -7.22599 -7.22597 Alpha occ. eigenvalues -- -7.22578 -7.22575 -4.25133 -4.25132 -2.80532 Alpha occ. eigenvalues -- -2.80532 -2.80453 -2.80450 -2.80282 -2.80281 Alpha occ. eigenvalues -- -0.91061 -0.88775 -0.83722 -0.83566 -0.78015 Alpha occ. eigenvalues -- -0.77941 -0.51116 -0.50847 -0.46388 -0.43576 Alpha occ. eigenvalues -- -0.42581 -0.41243 -0.41199 -0.40141 -0.38668 Alpha occ. eigenvalues -- -0.37257 -0.35485 -0.35259 -0.35065 -0.34942 Alpha occ. eigenvalues -- -0.32292 -0.32276 -0.31973 -0.31904 Alpha virt. eigenvalues -- -0.06382 -0.04775 -0.03203 0.01410 0.01938 Alpha virt. eigenvalues -- 0.02806 0.03028 0.05140 0.08364 0.11544 Alpha virt. eigenvalues -- 0.13388 0.14623 0.14933 0.17126 0.18199 Alpha virt. eigenvalues -- 0.19684 0.27896 0.32834 0.32997 0.33492 Alpha virt. eigenvalues -- 0.33676 0.34867 0.37527 0.37704 0.37833 Alpha virt. eigenvalues -- 0.40929 0.43216 0.43770 0.47850 0.47933 Alpha virt. eigenvalues -- 0.50577 0.51286 0.52097 0.53700 0.54148 Alpha virt. eigenvalues -- 0.54401 0.55278 0.55289 0.58694 0.61770 Alpha virt. eigenvalues -- 0.61987 0.63118 0.64137 0.65058 0.65094 Alpha virt. eigenvalues -- 0.66708 0.69184 0.74037 0.79889 0.80705 Alpha virt. eigenvalues -- 0.81565 0.84438 0.84527 0.85541 0.85673 Alpha virt. eigenvalues -- 0.85766 0.86033 0.89698 0.95225 0.95321 Alpha virt. eigenvalues -- 0.97356 0.97535 1.05743 1.06510 1.09192 Alpha virt. eigenvalues -- 1.14451 1.25499 1.25845 19.15967 19.51585 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Br 6.755353 -0.017267 -0.018090 -0.018110 -0.002305 0.449341 2 Cl -0.017267 16.823514 -0.018409 -0.018397 -0.004535 0.420063 3 Cl -0.018090 -0.018409 16.884210 -0.049934 0.198956 0.199039 4 Cl -0.018110 -0.018397 -0.049934 16.884218 0.199019 0.198969 5 Al -0.002305 -0.004535 0.198956 0.199019 11.290146 -0.043836 6 Al 0.449341 0.420063 0.199039 0.198969 -0.043836 11.290100 7 Cl -0.000003 0.000022 -0.018441 -0.018409 0.420056 -0.004516 8 Br 0.000004 -0.000003 -0.018065 -0.018084 0.449369 -0.002329 7 8 1 Br -0.000003 0.000004 2 Cl 0.000022 -0.000003 3 Cl -0.018441 -0.018065 4 Cl -0.018409 -0.018084 5 Al 0.420056 0.449369 6 Al -0.004516 -0.002329 7 Cl 16.823563 -0.017271 8 Br -0.017271 6.755223 Mulliken charges: 1 1 Br -0.148923 2 Cl -0.184990 3 Cl -0.159267 4 Cl -0.159273 5 Al 0.493130 6 Al 0.493168 7 Cl -0.185001 8 Br -0.148844 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Br -0.148923 2 Cl -0.184990 3 Cl -0.159267 4 Cl -0.159273 5 Al 0.493130 6 Al 0.493168 7 Cl -0.185001 8 Br -0.148844 APT charges: 1 1 Br -0.516230 2 Cl -0.584111 3 Cl -0.722610 4 Cl -0.722590 5 Al 1.822943 6 Al 1.822884 7 Cl -0.584016 8 Br -0.516270 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Br -0.516230 2 Cl -0.584111 3 Cl -0.722610 4 Cl -0.722590 5 Al 1.822943 6 Al 1.822884 7 Cl -0.584016 8 Br -0.516270 Electronic spatial extent (au): = 2914.8904 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0025 Y= -0.0132 Z= -0.1692 Tot= 0.1697 Quadrupole moment (field-independent basis, Debye-Ang): XX= -116.6852 YY= -103.1764 ZZ= -114.5851 XY= -1.5479 XZ= 0.0881 YZ= -1.0517 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2030 YY= 8.3058 ZZ= -3.1029 XY= -1.5479 XZ= 0.0881 YZ= -1.0517 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 17.4100 YYY= -270.3672 ZZZ= -31.3979 XYY= 2.4445 XXY= -101.7341 XXZ= -11.9676 XZZ= 5.6386 YZZ= -99.8557 YYZ= -12.8145 XYZ= 0.0187 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3063.5944 YYYY= -1029.6769 ZZZZ= -1351.8470 XXXY= -138.6893 XXXZ= -0.2264 YYYX= -124.1974 YYYZ= -65.7385 ZZZX= -2.5064 ZZZY= -58.1505 XXYY= -665.0384 XXZZ= -750.2121 YYZZ= -413.5900 XXYZ= -24.6546 YYXZ= -0.9011 ZZXY= -43.8746 N-N= 8.258892248967D+02 E-N=-7.235203717639D+03 KE= 2.329922297990D+03 Exact polarizability: 117.164 4.378 78.893 -0.386 3.095 118.301 Approx polarizability: 142.914 3.534 111.816 -0.773 4.613 171.209 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 --- -2.2625 -1.6206 -0.0032 -0.0010 0.0012 3.6729 Low frequencies --- 17.0797 51.2950 78.5578 Diagonal vibrational polarizability: 97.9859367 41.9545988 72.6533933 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 -- 17.0792 51.2946 78.5577 Red. masses -- 51.6929 43.3182 42.3669 Frc consts -- 0.0089 0.0672 0.1540 IR Inten -- 0.4230 0.0001 0.0199 Atom AN X Y Z X Y Z X Y Z 1 35 0.41 0.04 -0.15 -0.04 0.31 -0.02 0.29 0.03 -0.05 2 17 -0.37 -0.05 -0.12 0.07 -0.61 0.05 0.54 0.08 0.26 3 17 -0.01 0.03 0.39 0.12 0.02 0.00 0.01 -0.09 -0.14 4 17 -0.01 0.03 0.39 -0.12 -0.01 0.00 -0.01 0.07 -0.15 5 13 0.00 0.01 0.09 -0.01 0.12 -0.01 -0.13 -0.01 0.02 6 13 0.00 0.01 0.09 0.01 -0.12 0.01 0.13 0.02 0.03 7 17 0.37 0.03 -0.11 -0.07 0.60 -0.05 -0.55 -0.04 0.25 8 35 -0.41 -0.06 -0.15 0.04 -0.31 0.02 -0.29 -0.04 -0.06 4 5 6 A A A Frequencies -- 98.8032 103.0326 120.6282 Red. masses -- 41.9776 37.9320 38.6410 Frc consts -- 0.2414 0.2372 0.3313 IR Inten -- 0.1817 2.6164 12.9326 Atom AN X Y Z X Y Z X Y Z 1 35 0.29 0.04 0.15 -0.02 0.21 -0.02 -0.06 0.01 0.23 2 17 -0.38 -0.02 0.25 -0.01 0.02 0.00 -0.36 -0.07 -0.38 3 17 -0.17 -0.02 -0.01 0.03 -0.27 0.57 0.29 0.03 0.00 4 17 -0.17 -0.02 0.00 0.04 -0.35 -0.52 0.29 0.03 0.00 5 13 -0.15 -0.04 -0.37 0.03 -0.24 0.02 0.28 0.03 0.01 6 13 -0.16 0.01 0.36 0.03 -0.24 0.02 0.28 0.03 -0.01 7 17 -0.37 -0.06 -0.25 0.00 0.02 0.00 -0.38 -0.01 0.37 8 35 0.30 0.02 -0.14 -0.02 0.21 -0.02 -0.05 -0.02 -0.23 7 8 9 A A A Frequencies -- 122.9364 156.8872 158.2744 Red. masses -- 34.1964 31.3211 41.2173 Frc consts -- 0.3045 0.4542 0.6083 IR Inten -- 6.0762 0.0007 5.1920 Atom AN X Y Z X Y Z X Y Z 1 35 -0.01 0.05 0.00 -0.01 0.09 0.00 -0.17 -0.03 -0.21 2 17 -0.05 0.43 -0.03 -0.03 0.26 -0.02 0.30 0.04 0.05 3 17 0.05 -0.38 -0.32 0.38 0.04 0.00 -0.01 0.06 0.55 4 17 0.03 -0.32 0.38 -0.38 -0.04 -0.01 -0.01 0.02 0.55 5 13 0.03 -0.25 0.02 -0.06 0.52 -0.04 0.06 0.00 -0.15 6 13 0.03 -0.25 0.02 0.06 -0.52 0.04 -0.06 -0.02 -0.15 7 17 -0.05 0.43 -0.03 0.03 -0.26 0.02 -0.30 -0.04 0.04 8 35 -0.01 0.05 0.00 0.01 -0.09 0.01 0.18 0.00 -0.21 10 11 12 A A A Frequencies -- 193.9086 263.4544 278.6874 Red. masses -- 35.0761 31.0062 38.2927 Frc consts -- 0.7771 1.2680 1.7523 IR Inten -- 1.5822 0.0003 25.7264 Atom AN X Y Z X Y Z X Y Z 1 35 -0.02 -0.02 -0.18 0.00 0.01 0.00 -0.10 -0.03 -0.19 2 17 -0.15 0.02 0.42 0.00 0.04 0.00 -0.20 0.00 0.32 3 17 -0.03 0.25 -0.16 0.49 0.06 0.00 0.52 0.06 0.00 4 17 0.03 -0.28 -0.12 -0.50 -0.06 0.00 0.51 0.06 0.00 5 13 0.38 0.06 0.18 0.06 -0.49 0.04 -0.10 -0.03 -0.18 6 13 -0.39 -0.03 0.17 -0.06 0.49 -0.04 -0.11 0.00 0.18 7 17 0.13 0.05 0.42 0.00 -0.04 0.00 -0.19 -0.05 -0.32 8 35 0.03 -0.01 -0.18 0.00 -0.01 0.00 -0.11 0.00 0.19 13 14 15 A A A Frequencies -- 308.3224 412.9334 419.6427 Red. masses -- 36.3728 29.3561 30.2156 Frc consts -- 2.0372 2.9492 3.1350 IR Inten -- 2.1985 149.2496 410.4858 Atom AN X Y Z X Y Z X Y Z 1 35 0.07 0.02 0.12 0.00 0.02 0.00 -0.07 -0.02 -0.12 2 17 0.15 0.00 -0.20 0.00 0.04 0.00 -0.09 0.00 0.12 3 17 -0.07 0.63 -0.01 -0.04 0.38 -0.03 -0.21 -0.02 0.00 4 17 0.07 -0.62 0.09 -0.04 0.38 -0.03 -0.21 -0.02 0.00 5 13 0.05 0.00 -0.13 0.06 -0.59 0.05 0.60 0.05 -0.22 6 13 -0.04 -0.02 -0.13 0.06 -0.59 0.04 0.60 0.08 0.23 7 17 -0.14 -0.03 -0.20 0.00 0.04 0.00 -0.08 -0.02 -0.12 8 35 -0.07 0.00 0.12 0.00 0.02 0.00 -0.08 0.00 0.12 16 17 18 A A A Frequencies -- 460.9090 570.4157 582.4559 Red. masses -- 29.5975 29.4411 29.3181 Frc consts -- 3.7045 5.6440 5.8602 IR Inten -- 34.5200 32.2743 277.8195 Atom AN X Y Z X Y Z X Y Z 1 35 0.07 0.02 0.11 0.03 0.01 0.06 -0.02 -0.01 -0.05 2 17 0.07 0.00 -0.08 -0.17 0.01 0.32 0.17 -0.01 -0.30 3 17 0.02 -0.18 0.03 -0.01 0.00 0.00 0.00 -0.03 -0.02 4 17 -0.02 0.19 0.01 -0.01 0.00 0.00 0.00 0.02 -0.02 5 13 0.61 0.05 -0.25 0.13 0.06 0.58 0.18 0.07 0.59 6 13 -0.60 -0.09 -0.26 0.16 -0.03 -0.59 -0.20 0.02 0.57 7 17 -0.07 -0.01 -0.08 -0.16 -0.04 -0.31 -0.16 -0.04 -0.32 8 35 -0.07 0.00 0.11 0.03 0.00 -0.06 0.03 0.00 -0.05 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 35 and mass 78.91834 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 17 and mass 34.96885 Atom 5 has atomic number 13 and mass 26.98154 Atom 6 has atomic number 13 and mass 26.98154 Atom 7 has atomic number 17 and mass 34.96885 Atom 8 has atomic number 35 and mass 78.91834 Molecular mass: 351.67517 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 3354.947077181.159349212.46198 X 0.99356 -0.01686 -0.11208 Y 0.11305 0.07607 0.99067 Z 0.00818 0.99696 -0.07749 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02582 0.01206 0.00940 Rotational constants (GHZ): 0.53793 0.25132 0.19590 Zero-point vibrational energy 26307.2 (Joules/Mol) 6.28758 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 24.57 73.80 113.03 142.16 148.24 (Kelvin) 173.56 176.88 225.73 227.72 278.99 379.05 400.97 443.61 594.12 603.77 663.14 820.70 838.02 Zero-point correction= 0.010020 (Hartree/Particle) Thermal correction to Energy= 0.022566 Thermal correction to Enthalpy= 0.023510 Thermal correction to Gibbs Free Energy= -0.034145 Sum of electronic and zero-point Energies= -2352.406261 Sum of electronic and thermal Energies= -2352.393715 Sum of electronic and thermal Enthalpies= -2352.392771 Sum of electronic and thermal Free Energies= -2352.450425 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.160 36.765 121.344 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 33.762 Vibrational 12.383 30.804 44.116 Vibration 1 0.593 1.986 6.948 Vibration 2 0.596 1.977 4.767 Vibration 3 0.600 1.964 3.927 Vibration 4 0.604 1.950 3.478 Vibration 5 0.605 1.947 3.396 Vibration 6 0.609 1.932 3.090 Vibration 7 0.610 1.930 3.054 Vibration 8 0.621 1.895 2.587 Vibration 9 0.621 1.893 2.570 Vibration 10 0.635 1.848 2.190 Vibration 11 0.670 1.740 1.639 Vibration 12 0.679 1.713 1.542 Vibration 13 0.698 1.658 1.371 Vibration 14 0.777 1.442 0.916 Vibration 15 0.782 1.428 0.893 Vibration 16 0.819 1.337 0.763 Vibration 17 0.927 1.095 0.503 Vibration 18 0.939 1.069 0.481 Q Log10(Q) Ln(Q) Total Bot 0.507436D+16 15.705381 36.162977 Total V=0 0.206158D+21 20.314201 46.775176 Vib (Bot) 0.367062D+01 0.564739 1.300360 Vib (Bot) 1 0.121298D+02 1.083852 2.495662 Vib (Bot) 2 0.402960D+01 0.605262 1.393666 Vib (Bot) 3 0.262214D+01 0.418655 0.963990 Vib (Bot) 4 0.207761D+01 0.317565 0.731220 Vib (Bot) 5 0.199069D+01 0.299003 0.688480 Vib (Bot) 6 0.169386D+01 0.228879 0.527012 Vib (Bot) 7 0.166116D+01 0.220411 0.507516 Vib (Bot) 8 0.128983D+01 0.110531 0.254508 Vib (Bot) 9 0.127798D+01 0.106526 0.245285 Vib (Bot) 10 0.103066D+01 0.013114 0.030196 Vib (Bot) 11 0.735991D+00 -0.133128 -0.306538 Vib (Bot) 12 0.690360D+00 -0.160924 -0.370542 Vib (Bot) 13 0.613892D+00 -0.211908 -0.487937 Vib (Bot) 14 0.427510D+00 -0.369054 -0.849778 Vib (Bot) 15 0.418540D+00 -0.378263 -0.870982 Vib (Bot) 16 0.368750D+00 -0.433268 -0.997637 Vib (Bot) 17 0.269702D+00 -0.569116 -1.310438 Vib (Bot) 18 0.260976D+00 -0.583399 -1.343326 Vib (V=0) 0.149128D+06 5.173558 11.912559 Vib (V=0) 1 0.126401D+02 1.101749 2.536872 Vib (V=0) 2 0.456050D+01 0.659012 1.517432 Vib (V=0) 3 0.316938D+01 0.500975 1.153537 Vib (V=0) 4 0.263693D+01 0.421099 0.969617 Vib (V=0) 5 0.255252D+01 0.406969 0.937081 Vib (V=0) 6 0.226612D+01 0.355283 0.818069 Vib (V=0) 7 0.223478D+01 0.349234 0.804141 Vib (V=0) 8 0.188335D+01 0.274931 0.633051 Vib (V=0) 9 0.187231D+01 0.272379 0.627175 Vib (V=0) 10 0.164554D+01 0.216307 0.498066 Vib (V=0) 11 0.138977D+01 0.142941 0.329135 Vib (V=0) 12 0.135241D+01 0.131107 0.301886 Vib (V=0) 13 0.129175D+01 0.111177 0.255996 Vib (V=0) 14 0.115785D+01 0.063652 0.146564 Vib (V=0) 15 0.115206D+01 0.061473 0.141547 Vib (V=0) 16 0.112127D+01 0.049710 0.114462 Vib (V=0) 17 0.106810D+01 0.028612 0.065883 Vib (V=0) 18 0.106401D+01 0.026946 0.062046 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.533303D+07 6.726974 15.489431 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 0.000002103 0.000006520 -0.000005844 2 17 0.000000631 0.000006466 0.000014004 3 17 0.000001674 -0.000047536 0.000000778 4 17 -0.000001082 0.000046949 -0.000007152 5 13 -0.000006559 -0.000002881 -0.000001799 6 13 0.000005951 0.000002939 -0.000003059 7 17 0.000001432 -0.000005793 0.000010865 8 35 -0.000004151 -0.000006664 -0.000007793 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047536 RMS 0.000014752 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 0.00478 0.01113 0.01628 0.01660 Eigenvalues --- 0.01979 0.02237 0.03013 0.03868 0.05401 Eigenvalues --- 0.08340 0.11775 0.13721 0.19235 0.23325 Eigenvalues --- 0.26891 0.37802 0.39111 Angle between quadratic step and forces= 65.15 degrees. Linear search not attempted -- first point. TrRot= -0.000009 -0.000003 -0.000009 -0.000004 0.000000 -0.000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 5.03163 0.00000 0.00000 0.00006 0.00006 5.03169 Y1 2.50371 0.00001 0.00000 0.00033 0.00029 2.50400 Z1 3.68832 -0.00001 0.00000 0.00008 0.00007 3.68839 X2 4.88796 0.00000 0.00000 0.00146 0.00147 4.88943 Y2 1.92476 0.00001 0.00000 0.00001 -0.00003 1.92473 Z2 -3.49231 0.00001 0.00000 0.00063 0.00062 -3.49169 X3 -0.43470 0.00000 0.00000 0.00008 0.00010 -0.43459 Y3 4.67901 -0.00005 0.00000 -0.00061 -0.00061 4.67839 Z3 -0.28685 0.00000 0.00000 -0.00059 -0.00060 -0.28745 X4 0.25514 0.00000 0.00000 -0.00005 -0.00007 0.25506 Y4 -1.41582 0.00005 0.00000 0.00052 0.00051 -1.41531 Z4 0.19198 -0.00001 0.00000 -0.00076 -0.00076 0.19121 X5 -3.13577 -0.00001 0.00000 -0.00040 -0.00040 -3.13617 Y5 1.28345 0.00000 0.00000 -0.00001 0.00001 1.28345 Z5 -0.08940 0.00000 0.00000 0.00001 0.00000 -0.08940 X6 2.95664 0.00001 0.00000 0.00040 0.00040 2.95705 Y6 1.97716 0.00000 0.00000 0.00002 -0.00001 1.97715 Z6 -0.03926 0.00000 0.00000 -0.00004 -0.00004 -0.03930 X7 -4.94813 0.00000 0.00000 -0.00144 -0.00144 -4.94957 Y7 0.80625 -0.00001 0.00000 0.00005 0.00008 0.80633 Z7 -3.57418 0.00001 0.00000 0.00060 0.00059 -3.57360 X8 -5.33825 0.00000 0.00000 -0.00012 -0.00013 -5.33838 Y8 1.32348 -0.00001 0.00000 -0.00027 -0.00024 1.32324 Z8 3.60168 -0.00001 0.00000 0.00014 0.00013 3.60181 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001469 0.001800 YES RMS Displacement 0.000543 0.001200 YES Predicted change in Energy=-3.921667D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-15-34-2\Freq\RB3LYP\Gen\Al2Br2Cl4\SCAN-USER-1\25-Jan-2014 \0\\# freq b3lyp/gen nosymm geom=connectivity gfinput pseudo=read\\Al2 Cl4Br2_3_Gen_Freq\\0,1\Br,2.662624,1.324906,1.951774\Cl,2.586599,1.018 537,-1.84805\Cl,-0.230032,2.476023,-0.151796\Cl,0.135013,-0.749222,0.1 0159\Al,-1.659376,0.679172,-0.047308\Al,1.564589,1.046267,-0.020774\Cl ,-2.618437,0.426649,-1.891377\Br,-2.824881,0.700353,1.905929\\Version= ES64L-G09RevD.01\HF=-2352.4162807\RMSD=5.127e-09\RMSF=1.475e-05\ZeroPo int=0.0100199\Thermal=0.0225655\Dipole=0.0009997,-0.005182,-0.0665551\ DipoleDeriv=-0.5281422,-0.0431202,-0.2061396,-0.0503914,-0.2997449,-0. 0571282,-0.2978952,-0.0674479,-0.7208023,-0.5882623,-0.0126017,0.23848 61,-0.0065265,-0.3135315,-0.0152683,0.3148647,-0.0066189,-0.8505391,-1 .1458249,-0.0514275,-0.0125717,-0.0513986,-0.7042758,0.0485329,-0.0113 204,0.0380612,-0.3177285,-1.1458665,-0.0507404,-0.0082626,-0.0506791,- 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1,-0.00049788,-0.00698203,-0.05705557,0.00111033,0.10323985\\-0.000002 10,-0.00000652,0.00000584,-0.00000063,-0.00000647,-0.00001400,-0.00000 167,0.00004754,-0.00000078,0.00000108,-0.00004695,0.00000715,0.0000065 6,0.00000288,0.00000180,-0.00000595,-0.00000294,0.00000306,-0.00000143 ,0.00000579,-0.00001086,0.00000415,0.00000666,0.00000779\\\@ THE LARGE PRINT GIVETH, AND THE SMALL PRINT TAKETH AWAY. -- TOM WAITS Job cpu time: 0 days 0 hours 4 minutes 26.4 seconds. File lengths (MBytes): RWF= 25 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Jan 25 17:33:47 2014.