Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/80385/Gau-7566.inp" -scrdir="/home/scan-user-1/run/80385/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 7567. 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 15-Oct-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5426005.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; -------------------------- AlCl2Br Isomer 4 Frequency -------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 1.9855 -0.23841 -0.24237 Al -1.27451 0.52179 -0.19275 Br 0.40956 0.24196 1.61455 Cl 0.31295 0.05421 -1.7952 Cl 3.38873 1.30456 -0.4176 Cl 2.56142 -2.25009 -0.19876 Cl -1.83935 2.53334 -0.33724 Br -2.82231 -1.14477 -0.1178 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 1.985498 -0.238411 -0.242372 2 13 0 -1.274511 0.521793 -0.192749 3 35 0 0.409555 0.241963 1.614551 4 17 0 0.312951 0.054213 -1.795204 5 17 0 3.388728 1.304559 -0.417599 6 17 0 2.561416 -2.250087 -0.198762 7 17 0 -1.839352 2.533338 -0.337242 8 35 0 -2.822312 -1.144772 -0.117800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.347840 0.000000 3 Br 2.482442 2.486105 0.000000 4 Cl 2.300941 2.303590 3.416286 0.000000 5 Cl 2.092968 4.733823 3.759550 3.594658 0.000000 6 Cl 2.092946 4.732620 3.758846 3.593608 3.656206 7 Cl 4.724518 2.094334 3.757323 3.592231 5.371143 8 Br 4.894083 2.275685 3.920336 3.752482 6.683272 6 7 8 6 Cl 0.000000 7 Cl 6.501315 0.000000 8 Br 5.496617 3.813510 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 1.985498 -0.238411 -0.242372 2 13 0 -1.274511 0.521793 -0.192749 3 35 0 0.409555 0.241963 1.614551 4 17 0 0.312951 0.054213 -1.795204 5 17 0 3.388728 1.304559 -0.417599 6 17 0 2.561416 -2.250087 -0.198762 7 17 0 -1.839352 2.533338 -0.337242 8 35 0 -2.822312 -1.144772 -0.117800 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5550039 0.2691445 0.2381626 General basis read from cards: (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 13 No pseudopotential on this center. 2 13 No pseudopotential on this center. 3 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 4 17 No pseudopotential on this center. 5 17 No pseudopotential on this center. 6 17 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 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 3 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 4 0 S 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 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 8 0 S 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 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 790.8202390396 Hartrees. Warning! Br atom 3 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 on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4115. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.78D-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=31230093. 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) = -2352.41109943 A.U. after 12 cycles NFock= 12 Conv=0.68D-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= 693 LenP2D= 4115. 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=31161980. 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= 9.44D+01 2.95D+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= 1.01D+01 6.94D-01. 24 vectors produced by pass 2 Test12= 1.40D-14 3.70D-09 XBig12= 1.44D-01 6.65D-02. 24 vectors produced by pass 3 Test12= 1.40D-14 3.70D-09 XBig12= 3.23D-03 1.16D-02. 24 vectors produced by pass 4 Test12= 1.40D-14 3.70D-09 XBig12= 5.39D-06 4.36D-04. 23 vectors produced by pass 5 Test12= 1.40D-14 3.70D-09 XBig12= 1.03D-08 1.64D-05. 5 vectors produced by pass 6 Test12= 1.40D-14 3.70D-09 XBig12= 1.32D-11 5.50D-07. 3 vectors produced by pass 7 Test12= 1.40D-14 3.70D-09 XBig12= 1.67D-14 1.63D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 151 with 27 vectors. Isotropic polarizability for W= 0.000000 106.04 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 -- -101.59197-101.53750-101.53707-101.53698 -56.16140 Alpha occ. eigenvalues -- -56.16106 -9.52764 -9.47126 -9.47084 -9.47076 Alpha occ. eigenvalues -- -7.28576 -7.28468 -7.28131 -7.23090 -7.23048 Alpha occ. eigenvalues -- -7.23040 -7.22621 -7.22600 -7.22579 -7.22571 Alpha occ. eigenvalues -- -7.22559 -7.22551 -4.25042 -4.24904 -2.80435 Alpha occ. eigenvalues -- -2.80360 -2.80321 -2.80232 -2.80176 -2.80027 Alpha occ. eigenvalues -- -0.90104 -0.84316 -0.83839 -0.83121 -0.82859 Alpha occ. eigenvalues -- -0.77972 -0.50589 -0.49658 -0.44597 -0.43211 Alpha occ. eigenvalues -- -0.42671 -0.40575 -0.39825 -0.39202 -0.38528 Alpha occ. eigenvalues -- -0.36605 -0.35884 -0.35621 -0.35052 -0.34867 Alpha occ. eigenvalues -- -0.34403 -0.33880 -0.32220 -0.31884 Alpha virt. eigenvalues -- -0.06711 -0.05432 -0.03098 0.01313 0.01840 Alpha virt. eigenvalues -- 0.02906 0.02972 0.04922 0.08647 0.11694 Alpha virt. eigenvalues -- 0.13434 0.14710 0.15640 0.17578 0.18226 Alpha virt. eigenvalues -- 0.20601 0.29663 0.32481 0.33239 0.33571 Alpha virt. eigenvalues -- 0.33705 0.34490 0.36734 0.39388 0.39704 Alpha virt. eigenvalues -- 0.43021 0.43556 0.44022 0.46706 0.47136 Alpha virt. eigenvalues -- 0.49452 0.50941 0.51698 0.53548 0.53894 Alpha virt. eigenvalues -- 0.56053 0.57060 0.58873 0.59653 0.60947 Alpha virt. eigenvalues -- 0.61461 0.62795 0.64016 0.64569 0.65288 Alpha virt. eigenvalues -- 0.66665 0.68793 0.74488 0.81034 0.82827 Alpha virt. eigenvalues -- 0.83893 0.85056 0.85181 0.85418 0.85527 Alpha virt. eigenvalues -- 0.85964 0.87226 0.91799 0.92488 0.93951 Alpha virt. eigenvalues -- 0.96240 0.97549 1.00935 1.05253 1.09473 Alpha virt. eigenvalues -- 1.23097 1.24787 1.27599 19.27188 19.58425 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.287641 -0.041197 0.220199 0.196671 0.418383 0.417744 2 Al -0.041197 11.308534 0.216898 0.191294 -0.004093 -0.004022 3 Br 0.220199 0.216898 6.802545 -0.048789 -0.017780 -0.017892 4 Cl 0.196671 0.191294 -0.048789 16.896851 -0.018327 -0.018468 5 Cl 0.418383 -0.004093 -0.017780 -0.018327 16.823022 -0.017311 6 Cl 0.417744 -0.004022 -0.017892 -0.018468 -0.017311 16.822957 7 Cl -0.004826 0.413481 -0.017850 -0.018472 0.000043 -0.000002 8 Br -0.002384 0.443717 -0.017961 -0.018351 -0.000002 0.000021 7 8 1 Al -0.004826 -0.002384 2 Al 0.413481 0.443717 3 Br -0.017850 -0.017961 4 Cl -0.018472 -0.018351 5 Cl 0.000043 -0.000002 6 Cl -0.000002 0.000021 7 Cl 16.829460 -0.017210 8 Br -0.017210 6.761960 Mulliken charges: 1 1 Al 0.507768 2 Al 0.475387 3 Br -0.119371 4 Cl -0.162409 5 Cl -0.183935 6 Cl -0.183026 7 Cl -0.184624 8 Br -0.149790 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.507768 2 Al 0.475387 3 Br -0.119371 4 Cl -0.162409 5 Cl -0.183935 6 Cl -0.183026 7 Cl -0.184624 8 Br -0.149790 APT charges: 1 1 Al 1.845850 2 Al 1.824334 3 Br -0.673058 4 Cl -0.721306 5 Cl -0.582295 6 Cl -0.578814 7 Cl -0.589968 8 Br -0.524744 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Al 1.845850 2 Al 1.824334 3 Br -0.673058 4 Cl -0.721306 5 Cl -0.582295 6 Cl -0.578814 7 Cl -0.589968 8 Br -0.524744 Electronic spatial extent (au): = 3152.3771 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1127 Y= 0.0672 Z= -0.0435 Tot= 0.1382 Quadrupole moment (field-independent basis, Debye-Ang): XX= -116.2288 YY= -114.3329 ZZ= -103.5556 XY= 0.2112 XZ= 0.3006 YZ= 0.5671 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.8563 YY= -2.9605 ZZ= 7.8168 XY= 0.2112 XZ= 0.3006 YZ= 0.5671 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -90.4103 YYY= -34.6115 ZZZ= 48.6375 XYY= -30.2235 XXY= -11.2548 XXZ= 21.1818 XZZ= -26.3906 YZZ= -10.2225 YYZ= 19.2201 XYZ= -0.1734 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3051.0732 YYYY= -1300.6850 ZZZZ= -635.7246 XXXY= 117.5467 XXXZ= 41.7109 YYYX= 138.7890 YYYZ= 17.5482 ZZZX= 32.4232 ZZZY= 18.7624 XXYY= -733.8981 XXZZ= -583.4180 YYZZ= -327.4019 XXYZ= 8.2481 YYXZ= 10.7675 ZZXY= 33.8535 N-N= 7.908202390396D+02 E-N=-7.165695568724D+03 KE= 2.329887237520D+03 Exact polarizability: 123.041 2.395 110.444 -0.778 -1.204 84.626 Approx polarizability: 152.634 8.944 156.799 -0.674 -1.664 122.565 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4115. 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 --- -2.2844 -0.0022 -0.0016 0.0015 1.3995 3.2655 Low frequencies --- 17.1598 55.9534 80.0568 Diagonal vibrational polarizability: 100.2856697 70.3470950 44.6874584 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 -- 17.1559 55.9532 80.0567 Red. masses -- 42.7375 41.0672 42.8198 Frc consts -- 0.0074 0.0758 0.1617 IR Inten -- 0.3972 0.0397 0.1256 Atom AN X Y Z X Y Z X Y Z 1 13 0.06 0.03 0.00 0.01 0.01 -0.01 0.25 0.03 0.01 2 13 0.03 -0.07 -0.02 0.01 0.02 -0.14 -0.10 -0.15 0.03 3 35 -0.02 -0.26 0.01 -0.09 -0.08 -0.07 0.13 0.10 -0.09 4 17 -0.03 -0.38 0.02 0.09 0.11 -0.09 0.10 0.02 0.11 5 17 -0.30 0.35 -0.05 0.05 0.03 0.56 0.49 -0.17 0.12 6 17 0.52 0.17 0.04 -0.02 -0.01 -0.47 0.35 0.05 -0.06 7 17 0.37 0.02 -0.10 -0.01 -0.01 -0.52 -0.46 -0.25 0.06 8 35 -0.26 0.20 0.04 0.04 0.02 0.35 -0.39 0.10 -0.02 4 5 6 A A A Frequencies -- 92.2247 106.8434 109.6507 Red. masses -- 44.9930 36.5700 43.3302 Frc consts -- 0.2255 0.2460 0.3069 IR Inten -- 0.5452 0.0146 5.1541 Atom AN X Y Z X Y Z X Y Z 1 13 -0.06 -0.07 0.02 0.06 0.35 -0.02 0.02 0.02 0.14 2 13 0.01 -0.13 0.13 0.02 -0.32 0.00 0.03 0.04 0.27 3 35 0.16 0.39 0.11 0.04 -0.03 0.03 0.10 -0.11 0.40 4 17 -0.15 -0.46 0.10 0.09 0.18 -0.06 0.00 0.14 0.31 5 17 -0.18 0.07 0.33 0.27 0.17 -0.07 -0.02 0.01 -0.37 6 17 -0.08 -0.09 -0.49 -0.47 0.21 0.07 -0.06 -0.01 -0.26 7 17 0.25 -0.07 0.09 0.48 -0.20 -0.06 -0.19 -0.08 -0.57 8 35 -0.07 -0.08 -0.18 -0.23 -0.14 0.03 0.00 0.06 -0.14 7 8 9 A A A Frequencies -- 121.1678 148.9283 154.3174 Red. masses -- 41.4810 35.4338 36.7778 Frc consts -- 0.3588 0.4630 0.5160 IR Inten -- 7.5391 5.1501 6.2847 Atom AN X Y Z X Y Z X Y Z 1 13 0.08 -0.07 -0.10 0.15 -0.01 0.39 -0.05 -0.33 0.05 2 13 0.22 -0.07 -0.01 0.21 -0.14 -0.40 -0.03 -0.13 -0.02 3 35 0.34 -0.09 -0.07 -0.23 0.07 0.07 0.05 0.16 0.00 4 17 0.13 -0.02 -0.14 0.44 -0.13 -0.03 0.19 0.62 -0.03 5 17 -0.35 0.35 0.21 -0.05 0.11 -0.28 -0.40 -0.06 -0.05 6 17 -0.39 -0.20 0.25 -0.11 -0.10 -0.28 0.29 -0.27 0.03 7 17 -0.34 -0.24 -0.02 -0.09 -0.20 0.26 0.22 -0.07 -0.04 8 35 -0.02 0.18 -0.02 0.02 0.12 0.08 -0.16 -0.10 0.03 10 11 12 A A A Frequencies -- 185.7691 211.1995 257.2244 Red. masses -- 35.9513 33.2915 39.7232 Frc consts -- 0.7310 0.8749 1.5485 IR Inten -- 0.9050 20.8988 9.5914 Atom AN X Y Z X Y Z X Y Z 1 13 0.39 -0.06 0.25 0.23 -0.09 -0.53 0.18 -0.06 -0.41 2 13 -0.30 0.21 -0.02 0.14 -0.07 0.63 -0.13 0.21 -0.10 3 35 0.05 -0.04 -0.22 -0.29 0.07 -0.08 0.00 0.01 0.33 4 17 0.10 -0.05 0.47 0.15 0.00 0.13 0.28 -0.13 -0.47 5 17 0.02 0.30 -0.08 0.06 0.17 -0.02 0.11 0.15 0.01 6 17 -0.15 -0.26 -0.04 -0.01 -0.19 0.01 0.02 -0.17 0.03 7 17 0.01 0.36 -0.03 0.05 -0.18 -0.01 -0.13 0.40 0.03 8 35 -0.07 -0.16 0.00 0.05 0.07 -0.01 -0.15 -0.17 0.03 13 14 15 A A A Frequencies -- 288.8917 384.4650 423.8756 Red. masses -- 34.0499 29.9350 30.3844 Frc consts -- 1.6743 2.6070 3.2165 IR Inten -- 48.3381 153.3277 274.4816 Atom AN X Y Z X Y Z X Y Z 1 13 -0.38 0.08 -0.07 0.05 0.02 0.59 0.15 -0.05 -0.12 2 13 -0.04 0.10 0.30 0.22 0.09 0.56 0.86 0.12 -0.15 3 35 0.07 -0.03 -0.11 -0.02 -0.01 -0.10 -0.04 0.00 -0.01 4 17 0.64 -0.15 0.12 -0.07 -0.02 -0.48 -0.15 0.03 0.20 5 17 -0.22 -0.28 -0.01 0.04 0.04 -0.05 -0.09 -0.10 0.02 6 17 -0.08 0.34 -0.05 0.02 -0.06 -0.05 -0.04 0.14 0.01 7 17 -0.05 0.14 0.00 -0.04 0.09 -0.05 -0.09 0.19 -0.01 8 35 -0.06 -0.06 0.01 -0.06 -0.06 -0.02 -0.14 -0.14 0.01 16 17 18 A A A Frequencies -- 492.8925 574.2744 614.3820 Red. masses -- 29.9242 29.4080 29.1095 Frc consts -- 4.2833 5.7142 6.4738 IR Inten -- 106.9445 121.8126 197.1427 Atom AN X Y Z X Y Z X Y Z 1 13 0.75 -0.17 0.01 0.03 -0.09 0.01 0.19 0.83 -0.05 2 13 -0.24 -0.07 0.05 -0.04 0.85 -0.05 0.00 0.09 -0.01 3 35 -0.01 0.01 0.03 0.00 -0.01 0.01 0.00 -0.01 0.00 4 17 -0.05 0.01 -0.12 0.00 -0.02 -0.02 0.00 -0.01 0.00 5 17 -0.29 -0.29 0.03 0.01 0.02 0.00 -0.24 -0.27 0.03 6 17 -0.13 0.38 -0.01 -0.02 0.06 0.00 0.09 -0.35 0.01 7 17 0.01 -0.01 0.00 0.13 -0.48 0.03 0.01 -0.05 0.00 8 35 0.04 0.04 0.00 -0.06 -0.07 0.00 -0.01 -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 13 and mass 26.98154 Atom 3 has atomic number 35 and mass 78.91834 Atom 4 has atomic number 17 and mass 34.96885 Atom 5 has atomic number 17 and mass 34.96885 Atom 6 has atomic number 17 and mass 34.96885 Atom 7 has atomic number 17 and mass 34.96885 Atom 8 has atomic number 35 and mass 78.91834 Molecular mass: 351.67517 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 3251.763016705.473467577.76974 X 0.99971 -0.02337 -0.00575 Y 0.02328 0.99962 -0.01503 Z 0.00610 0.01489 0.99987 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02664 0.01292 0.01143 Rotational constants (GHZ): 0.55500 0.26914 0.23816 Zero-point vibrational energy 25835.0 (Joules/Mol) 6.17471 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 24.68 80.50 115.18 132.69 153.72 (Kelvin) 157.76 174.33 214.27 222.03 267.28 303.87 370.09 415.65 553.16 609.86 709.16 826.25 883.96 Zero-point correction= 0.009840 (Hartree/Particle) Thermal correction to Energy= 0.022543 Thermal correction to Enthalpy= 0.023487 Thermal correction to Gibbs Free Energy= -0.034441 Sum of electronic and zero-point Energies= -2352.401259 Sum of electronic and thermal Energies= -2352.388556 Sum of electronic and thermal Enthalpies= -2352.387612 Sum of electronic and thermal Free Energies= -2352.445540 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.146 36.863 121.919 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 33.468 Vibrational 12.368 30.901 44.984 Vibration 1 0.593 1.986 6.939 Vibration 2 0.596 1.975 4.595 Vibration 3 0.600 1.963 3.889 Vibration 4 0.602 1.955 3.612 Vibration 5 0.606 1.944 3.325 Vibration 6 0.606 1.941 3.275 Vibration 7 0.609 1.932 3.082 Vibration 8 0.618 1.904 2.686 Vibration 9 0.620 1.898 2.618 Vibration 10 0.632 1.859 2.270 Vibration 11 0.643 1.824 2.033 Vibration 12 0.667 1.751 1.681 Vibration 13 0.685 1.694 1.480 Vibration 14 0.753 1.503 1.022 Vibration 15 0.786 1.418 0.879 Vibration 16 0.849 1.266 0.676 Vibration 17 0.931 1.087 0.496 Vibration 18 0.974 1.001 0.426 Q Log10(Q) Ln(Q) Total Bot 0.694224D+16 15.841500 36.476401 Total V=0 0.233124D+21 20.367588 46.898104 Vib (Bot) 0.582024D+01 0.764941 1.761341 Vib (Bot) 1 0.120755D+02 1.081904 2.491175 Vib (Bot) 2 0.369231D+01 0.567299 1.306253 Vib (Bot) 3 0.257245D+01 0.410347 0.944858 Vib (Bot) 4 0.222852D+01 0.348017 0.801338 Vib (Bot) 5 0.191820D+01 0.282894 0.651389 Vib (Bot) 6 0.186799D+01 0.271376 0.624865 Vib (Bot) 7 0.168611D+01 0.226886 0.522423 Vib (Bot) 8 0.136194D+01 0.134158 0.308910 Vib (Bot) 9 0.131231D+01 0.118038 0.271792 Vib (Bot) 10 0.107900D+01 0.033022 0.076036 Vib (Bot) 11 0.939967D+00 -0.026887 -0.061910 Vib (Bot) 12 0.756133D+00 -0.121402 -0.279539 Vib (Bot) 13 0.662355D+00 -0.178909 -0.411954 Vib (Bot) 14 0.468805D+00 -0.329008 -0.757568 Vib (Bot) 15 0.413017D+00 -0.384032 -0.884265 Vib (Bot) 16 0.335544D+00 -0.474251 -1.092003 Vib (Bot) 17 0.266867D+00 -0.573705 -1.321004 Vib (Bot) 18 0.239439D+00 -0.620805 -1.429456 Vib (V=0) 0.195447D+06 5.291029 12.183044 Vib (V=0) 1 0.125858D+02 1.099881 2.532570 Vib (V=0) 2 0.422601D+01 0.625931 1.441259 Vib (V=0) 3 0.312059D+01 0.494237 1.138022 Vib (V=0) 4 0.278392D+01 0.444657 1.023861 Vib (V=0) 5 0.248230D+01 0.394854 0.909184 Vib (V=0) 6 0.243375D+01 0.386277 0.889435 Vib (V=0) 7 0.225868D+01 0.353855 0.814782 Vib (V=0) 8 0.195082D+01 0.290217 0.668250 Vib (V=0) 9 0.190434D+01 0.279744 0.644135 Vib (V=0) 10 0.168922D+01 0.227686 0.524267 Vib (V=0) 11 0.156468D+01 0.194425 0.447680 Vib (V=0) 12 0.140650D+01 0.148139 0.341102 Vib (V=0) 13 0.132989D+01 0.123815 0.285095 Vib (V=0) 14 0.118540D+01 0.073866 0.170083 Vib (V=0) 15 0.114852D+01 0.060140 0.138478 Vib (V=0) 16 0.110215D+01 0.042242 0.097267 Vib (V=0) 17 0.106676D+01 0.028067 0.064627 Vib (V=0) 18 0.105437D+01 0.022995 0.052948 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.460141D+07 6.662891 15.341874 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000041898 -0.000030336 0.000018365 2 13 -0.000009969 0.000021541 -0.000017415 3 35 -0.000001708 -0.000003425 -0.000023428 4 17 -0.000008254 0.000016487 0.000032205 5 17 -0.000015176 -0.000004473 0.000001551 6 17 -0.000007307 0.000015226 -0.000009009 7 17 0.000003035 -0.000018468 0.000001802 8 35 -0.000002520 0.000003449 -0.000004071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041898 RMS 0.000016867 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 --- 0.00051 0.00500 0.01061 0.01617 0.01626 Eigenvalues --- 0.01991 0.02359 0.02954 0.03580 0.05002 Eigenvalues --- 0.07042 0.11198 0.12342 0.17652 0.23738 Eigenvalues --- 0.28368 0.38204 0.42150 Angle between quadratic step and forces= 64.19 degrees. Linear search not attempted -- first point. TrRot= 0.000051 -0.000017 0.000001 0.000008 0.000002 0.000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 3.75205 0.00004 0.00000 0.00054 0.00060 3.75264 Y1 -0.45053 -0.00003 0.00000 -0.00050 -0.00045 -0.45098 Z1 -0.45802 0.00002 0.00000 0.00053 0.00053 -0.45749 X2 -2.40848 -0.00001 0.00000 -0.00029 -0.00026 -2.40873 Y2 0.98605 0.00002 0.00000 0.00023 0.00017 0.98621 Z2 -0.36424 -0.00002 0.00000 -0.00027 -0.00026 -0.36451 X3 0.77395 0.00000 0.00000 -0.00015 -0.00010 0.77385 Y3 0.45724 0.00000 0.00000 -0.00065 -0.00065 0.45659 Z3 3.05106 -0.00002 0.00000 -0.00021 -0.00021 3.05085 X4 0.59139 -0.00001 0.00000 -0.00002 0.00002 0.59141 Y4 0.10245 0.00002 0.00000 -0.00024 -0.00025 0.10220 Z4 -3.39244 0.00003 0.00000 0.00070 0.00070 -3.39174 X5 6.40377 -0.00002 0.00000 -0.00058 -0.00058 6.40319 Y5 2.46526 0.00000 0.00000 0.00035 0.00044 2.46570 Z5 -0.78915 0.00000 0.00000 -0.00022 -0.00023 -0.78938 X6 4.84037 -0.00001 0.00000 0.00108 0.00120 4.84158 Y6 -4.25205 0.00002 0.00000 -0.00021 -0.00014 -4.25219 Z6 -0.37561 -0.00001 0.00000 -0.00039 -0.00040 -0.37600 X7 -3.47587 0.00000 0.00000 0.00003 0.00000 -3.47587 Y7 4.78732 -0.00002 0.00000 0.00019 0.00012 4.78744 Z7 -0.63730 0.00000 0.00000 -0.00027 -0.00026 -0.63756 X8 -5.33340 0.00000 0.00000 -0.00098 -0.00089 -5.33429 Y8 -2.16331 0.00000 0.00000 0.00087 0.00076 -2.16254 Z8 -0.22261 0.00000 0.00000 0.00013 0.00014 -0.22247 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.001202 0.001800 YES RMS Displacement 0.000488 0.001200 YES Predicted change in Energy=-4.226221D-08 Optimization completed. -- Stationary point found. 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3,0.00243619,-0.00294598,-0.00327820,0.00680128\\-0.00004190,0.0000303 4,-0.00001837,0.00000997,-0.00002154,0.00001741,0.00000171,0.00000343, 0.00002343,0.00000825,-0.00001649,-0.00003220,0.00001518,0.00000447,-0 .00000155,0.00000731,-0.00001523,0.00000901,-0.00000303,0.00001847,-0. 00000180,0.00000252,-0.00000345,0.00000407\\\@ IT MATTERS NOT HOW DEEP YOU PLOW, BUT HOW LONG YOU STAY IN THE FURROW. Job cpu time: 0 days 0 hours 3 minutes 21.5 seconds. File lengths (MBytes): RWF= 25 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 15 16:26:04 2013.