Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/103787/Gau-27094.inp" -scrdir="/home/scan-user-1/run/103787/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 27095. 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-Dec-2014 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.8474045.cx1b/rwf ---------------------------------------------------------------------- # freq b3lyp/gen geom=connectivity integral=grid=ultrafine pseudo=read gfinput ---------------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; -------------------- Al2Cl4Br2 frequency4 -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 1.98675 -0.23822 0.24276 Al -1.27511 0.52162 0.19275 Cl -1.83946 2.53339 0.33561 Cl 3.38871 1.30612 0.41626 Br -2.82379 -1.14425 0.11828 Cl 2.56373 -2.24961 0.19977 Cl 0.31331 0.05513 1.7948 Br 0.40955 0.23998 -1.61403 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 1.986750 -0.238221 0.242761 2 13 0 -1.275105 0.521623 0.192747 3 17 0 -1.839458 2.533389 0.335608 4 17 0 3.388713 1.306121 0.416256 5 35 0 -2.823790 -1.144251 0.118283 6 17 0 2.563730 -2.249612 0.199774 7 17 0 0.313307 0.055126 1.794803 8 35 0 0.409552 0.239976 -1.614029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.349562 0.000000 3 Cl 4.725496 2.094303 0.000000 4 Cl 2.092987 4.734616 5.370890 0.000000 5 Br 4.896701 2.275765 3.813289 6.684931 0.000000 6 Cl 2.092952 4.734601 6.502585 3.656597 5.500349 7 Cl 2.301152 2.303748 3.592413 3.594927 3.753745 8 Br 2.482719 2.486329 3.757509 3.759538 3.920649 6 7 8 6 Cl 0.000000 7 Cl 3.594487 0.000000 8 Br 3.758778 3.415197 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 -1.986750 -0.238221 -0.242761 2 13 0 1.275105 0.521623 -0.192747 3 17 0 1.839459 2.533388 -0.335608 4 17 0 -3.388713 1.306122 -0.416256 5 35 0 2.823790 -1.144252 -0.118283 6 17 0 -2.563730 -2.249611 -0.199774 7 17 0 -0.313307 0.055126 -1.794803 8 35 0 -0.409552 0.239976 1.614029 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5552041 0.2689966 0.2380316 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 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 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 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 790.7356437405 Hartrees. Warning! Br atom 5 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= 5.79D-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=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -2352.41110718 A.U. after 12 cycles NFock= 12 Conv=0.21D-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=31162680. 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 2.94D+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 6.93D-01. 24 vectors produced by pass 2 Test12= 1.40D-14 3.70D-09 XBig12= 1.44D-01 6.66D-02. 24 vectors produced by pass 3 Test12= 1.40D-14 3.70D-09 XBig12= 3.22D-03 1.17D-02. 24 vectors produced by pass 4 Test12= 1.40D-14 3.70D-09 XBig12= 5.32D-06 4.36D-04. 22 vectors produced by pass 5 Test12= 1.40D-14 3.70D-09 XBig12= 1.02D-08 1.60D-05. 5 vectors produced by pass 6 Test12= 1.40D-14 3.70D-09 XBig12= 1.42D-11 5.47D-07. 3 vectors produced by pass 7 Test12= 1.40D-14 3.70D-09 XBig12= 1.93D-14 1.72D-08. InvSVY: IOpt=1 It= 1 EMax= 3.96D-15 Solved reduced A of dimension 150 with 27 vectors. Isotropic polarizability for W= 0.000000 106.06 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 -- -101.59195-101.53749-101.53710-101.53702 -56.16141 Alpha occ. eigenvalues -- -56.16110 -9.52762 -9.47125 -9.47086 -9.47080 Alpha occ. eigenvalues -- -7.28574 -7.28465 -7.28129 -7.23089 -7.23050 Alpha occ. eigenvalues -- -7.23044 -7.22620 -7.22600 -7.22582 -7.22575 Alpha occ. eigenvalues -- -7.22561 -7.22555 -4.25042 -4.24906 -2.80435 Alpha occ. eigenvalues -- -2.80360 -2.80324 -2.80234 -2.80176 -2.80030 Alpha occ. eigenvalues -- -0.90100 -0.84316 -0.83837 -0.83124 -0.82852 Alpha occ. eigenvalues -- -0.77972 -0.50591 -0.49650 -0.44593 -0.43211 Alpha occ. eigenvalues -- -0.42670 -0.40576 -0.39826 -0.39188 -0.38526 Alpha occ. eigenvalues -- -0.36602 -0.35886 -0.35621 -0.35052 -0.34868 Alpha occ. eigenvalues -- -0.34405 -0.33882 -0.32221 -0.31884 Alpha virt. eigenvalues -- -0.06715 -0.05434 -0.03107 0.01311 0.01847 Alpha virt. eigenvalues -- 0.02901 0.02975 0.04917 0.08643 0.11700 Alpha virt. eigenvalues -- 0.13430 0.14708 0.15642 0.17582 0.18225 Alpha virt. eigenvalues -- 0.20594 0.29674 0.32480 0.33240 0.33572 Alpha virt. eigenvalues -- 0.33706 0.34492 0.36737 0.39389 0.39705 Alpha virt. eigenvalues -- 0.43013 0.43558 0.44034 0.46703 0.47133 Alpha virt. eigenvalues -- 0.49450 0.50939 0.51694 0.53550 0.53894 Alpha virt. eigenvalues -- 0.56049 0.57064 0.58876 0.59656 0.60943 Alpha virt. eigenvalues -- 0.61459 0.62786 0.64014 0.64566 0.65281 Alpha virt. eigenvalues -- 0.66666 0.68787 0.74488 0.81033 0.82827 Alpha virt. eigenvalues -- 0.83894 0.85053 0.85178 0.85416 0.85527 Alpha virt. eigenvalues -- 0.85963 0.87229 0.91804 0.92477 0.93951 Alpha virt. eigenvalues -- 0.96241 0.97547 1.00931 1.05244 1.09472 Alpha virt. eigenvalues -- 1.23094 1.24787 1.27591 19.27134 19.58367 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.287256 -0.041041 -0.004820 0.418355 -0.002388 0.417700 2 Al -0.041041 11.308184 0.413447 -0.004081 0.443683 -0.004016 3 Cl -0.004820 0.413447 16.829496 0.000043 -0.017222 -0.000002 4 Cl 0.418355 -0.004081 0.000043 16.822998 -0.000002 -0.017293 5 Br -0.002388 0.443683 -0.017222 -0.000002 6.761921 0.000020 6 Cl 0.417700 -0.004016 -0.000002 -0.017293 0.000020 16.822919 7 Cl 0.196604 0.191256 -0.018462 -0.018319 -0.018296 -0.018427 8 Br 0.220183 0.216863 -0.017844 -0.017787 -0.017950 -0.017899 7 8 1 Al 0.196604 0.220183 2 Al 0.191256 0.216863 3 Cl -0.018462 -0.017844 4 Cl -0.018319 -0.017787 5 Br -0.018296 -0.017950 6 Cl -0.018427 -0.017899 7 Cl 16.897327 -0.048905 8 Br -0.048905 6.803092 Mulliken charges: 1 1 Al 0.508150 2 Al 0.475705 3 Cl -0.184636 4 Cl -0.183915 5 Br -0.149768 6 Cl -0.183004 7 Cl -0.162778 8 Br -0.119754 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.508150 2 Al 0.475705 3 Cl -0.184636 4 Cl -0.183915 5 Br -0.149768 6 Cl -0.183004 7 Cl -0.162778 8 Br -0.119754 APT charges: 1 1 Al 1.845897 2 Al 1.824603 3 Cl -0.589960 4 Cl -0.582249 5 Br -0.524832 6 Cl -0.578855 7 Cl -0.721422 8 Br -0.673182 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Al 1.845897 2 Al 1.824603 3 Cl -0.589960 4 Cl -0.582249 5 Br -0.524832 6 Cl -0.578855 7 Cl -0.721422 8 Br -0.673182 Electronic spatial extent (au): = 3153.4816 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1143 Y= 0.0641 Z= -0.0481 Tot= 0.1396 Quadrupole moment (field-independent basis, Debye-Ang): XX= -116.2211 YY= -114.3320 ZZ= -103.5625 XY= -0.2093 XZ= -0.2967 YZ= 0.5605 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.8492 YY= -2.9601 ZZ= 7.8094 XY= -0.2093 XZ= -0.2967 YZ= 0.5605 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 90.4406 YYY= -34.6682 ZZZ= 48.5976 XYY= 30.2438 XXY= -11.2763 XXZ= 21.1558 XZZ= 26.4074 YZZ= -10.2371 YYZ= 19.2086 XYZ= 0.1725 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3053.2434 YYYY= -1300.6081 ZZZZ= -635.4494 XXXY= -117.5397 XXXZ= -41.7277 YYYX= -138.7562 YYYZ= 17.4514 ZZZX= -32.4525 ZZZY= 18.6408 XXYY= -734.2708 XXZZ= -583.6917 YYZZ= -327.3412 XXYZ= 8.1893 YYXZ= -10.8053 ZZXY= -33.8441 N-N= 7.907356437405D+02 E-N=-7.165525773708D+03 KE= 2.329886573640D+03 Exact polarizability: 123.115 -2.399 110.466 0.783 -1.202 84.605 Approx polarizability: 152.693 -8.947 156.807 0.673 -1.666 122.510 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 --- -1.0720 -0.0034 -0.0026 0.0011 1.3940 1.9188 Low frequencies --- 16.9537 55.8869 80.0642 Diagonal vibrational polarizability: 100.5415862 71.0408719 44.7465838 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 -- 16.9533 55.8868 80.0642 Red. masses -- 42.7084 41.0393 42.8407 Frc consts -- 0.0072 0.0755 0.1618 IR Inten -- 0.3967 0.0377 0.1238 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 -0.01 0.01 -0.02 0.14 0.10 -0.15 0.03 3 17 -0.37 0.02 -0.10 -0.01 0.01 0.52 0.46 -0.25 0.06 4 17 0.30 0.35 -0.06 0.05 -0.03 -0.56 -0.49 -0.17 0.12 5 35 0.26 0.20 0.04 0.04 -0.02 -0.35 0.39 0.10 -0.02 6 17 -0.52 0.17 0.05 -0.02 0.01 0.47 -0.35 0.05 -0.06 7 17 0.03 -0.38 0.02 0.09 -0.11 0.08 -0.10 0.02 0.11 8 35 0.02 -0.26 0.01 -0.09 0.08 0.07 -0.13 0.10 -0.09 4 5 6 A A A Frequencies -- 92.0845 106.7729 109.5874 Red. masses -- 45.0304 36.5904 43.3296 Frc consts -- 0.2250 0.2458 0.3066 IR Inten -- 0.5534 0.0155 5.1455 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 0.04 -0.04 -0.27 3 17 0.25 0.07 -0.09 0.48 0.20 0.06 -0.20 0.08 0.57 4 17 -0.18 -0.07 -0.33 0.27 -0.17 0.07 -0.02 -0.01 0.37 5 35 -0.07 0.08 0.18 -0.23 0.14 -0.03 0.00 -0.07 0.14 6 17 -0.07 0.09 0.49 -0.47 -0.21 -0.07 -0.06 0.01 0.26 7 17 -0.15 0.46 -0.10 0.09 -0.18 0.06 0.00 -0.14 -0.31 8 35 0.16 -0.39 -0.12 0.04 0.03 -0.03 0.10 0.11 -0.40 7 8 9 A A A Frequencies -- 121.0853 148.8883 154.3327 Red. masses -- 41.4785 35.4175 36.7699 Frc consts -- 0.3583 0.4626 0.5160 IR Inten -- 7.5796 5.1926 6.2764 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 17 0.34 -0.24 -0.02 -0.09 0.20 -0.26 0.22 0.07 0.04 4 17 0.35 0.35 0.21 -0.05 -0.11 0.28 -0.40 0.06 0.05 5 35 0.02 0.18 -0.02 0.02 -0.12 -0.08 -0.16 0.10 -0.03 6 17 0.39 -0.20 0.25 -0.11 0.10 0.28 0.29 0.27 -0.03 7 17 -0.13 -0.02 -0.14 0.44 0.13 0.03 0.19 -0.62 0.03 8 35 -0.34 -0.09 -0.07 -0.23 -0.07 -0.07 0.05 -0.16 0.00 10 11 12 A A A Frequencies -- 185.7225 210.9617 257.1177 Red. masses -- 35.9647 33.2765 39.7250 Frc consts -- 0.7309 0.8726 1.5473 IR Inten -- 0.9032 20.9269 9.6536 Atom AN X Y Z X Y Z X Y Z 1 13 -0.38 -0.06 0.25 -0.24 -0.09 -0.53 0.18 0.06 0.42 2 13 0.31 0.21 -0.02 -0.14 -0.07 0.63 -0.13 -0.21 0.10 3 17 -0.01 0.37 -0.03 -0.05 -0.17 -0.01 -0.13 -0.40 -0.03 4 17 -0.02 0.30 -0.08 -0.06 0.17 -0.02 0.11 -0.15 -0.01 5 35 0.07 -0.17 0.00 -0.05 0.07 -0.01 -0.15 0.17 -0.03 6 17 0.15 -0.26 -0.04 0.01 -0.19 0.01 0.02 0.17 -0.03 7 17 -0.10 -0.05 0.47 -0.15 0.00 0.13 0.28 0.13 0.48 8 35 -0.05 -0.04 -0.22 0.29 0.07 -0.08 0.00 -0.01 -0.33 13 14 15 A A A Frequencies -- 289.0341 384.2191 423.8564 Red. masses -- 34.0589 29.9369 30.3855 Frc consts -- 1.6764 2.6038 3.2163 IR Inten -- 48.2897 153.0357 274.5341 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 0.29 -0.22 0.09 0.56 0.86 -0.12 0.15 3 17 0.05 0.14 0.00 0.04 0.09 -0.05 -0.09 -0.19 0.01 4 17 0.22 -0.28 -0.01 -0.05 0.04 -0.05 -0.09 0.10 -0.02 5 35 0.06 -0.06 0.01 0.06 -0.06 -0.02 -0.14 0.14 -0.01 6 17 0.08 0.34 -0.05 -0.02 -0.06 -0.04 -0.04 -0.14 -0.01 7 17 -0.64 -0.15 0.12 0.07 -0.02 -0.48 -0.15 -0.03 -0.20 8 35 -0.07 -0.03 -0.11 0.02 -0.01 -0.10 -0.04 0.00 0.01 16 17 18 A A A Frequencies -- 492.9764 574.6671 614.8136 Red. masses -- 29.9261 29.4091 29.1084 Frc consts -- 4.2850 5.7222 6.4827 IR Inten -- 107.3308 121.9179 197.0156 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 -0.23 0.07 -0.05 0.04 0.85 -0.05 0.00 0.09 -0.01 3 17 0.01 0.01 0.00 -0.13 -0.48 0.03 -0.01 -0.05 0.00 4 17 -0.29 0.29 -0.03 -0.01 0.02 0.00 0.24 -0.27 0.03 5 35 0.04 -0.03 0.00 0.06 -0.07 0.00 0.01 -0.01 0.00 6 17 -0.13 -0.38 0.01 0.02 0.06 0.00 -0.09 -0.35 0.01 7 17 -0.05 -0.01 0.12 0.00 -0.02 -0.02 0.00 -0.01 0.00 8 35 -0.01 -0.01 -0.03 0.00 0.00 0.01 0.00 -0.01 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 13 and mass 26.98154 Atom 2 has atomic number 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 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 -- 3250.590496709.160067581.93939 X 0.99971 0.02333 0.00576 Y -0.02325 0.99962 -0.01494 Z -0.00610 0.01480 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) 0.02665 0.01291 0.01142 Rotational constants (GHZ): 0.55520 0.26900 0.23803 Zero-point vibrational energy 25833.5 (Joules/Mol) 6.17435 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 24.39 80.41 115.19 132.49 153.62 (Kelvin) 157.67 174.21 214.22 222.05 267.21 303.53 369.93 415.86 552.80 609.83 709.28 826.82 884.58 Zero-point correction= 0.009839 (Hartree/Particle) Thermal correction to Energy= 0.022544 Thermal correction to Enthalpy= 0.023488 Thermal correction to Gibbs Free Energy= -0.034456 Sum of electronic and zero-point Energies= -2352.401268 Sum of electronic and thermal Energies= -2352.388563 Sum of electronic and thermal Enthalpies= -2352.387619 Sum of electronic and thermal Free Energies= -2352.445564 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.147 36.862 121.954 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 33.469 Vibrational 12.369 30.900 45.019 Vibration 1 0.593 1.986 6.962 Vibration 2 0.596 1.975 4.597 Vibration 3 0.600 1.963 3.889 Vibration 4 0.602 1.955 3.615 Vibration 5 0.606 1.944 3.327 Vibration 6 0.606 1.942 3.276 Vibration 7 0.609 1.932 3.083 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 2.035 Vibration 12 0.667 1.751 1.681 Vibration 13 0.686 1.694 1.480 Vibration 14 0.753 1.504 1.023 Vibration 15 0.786 1.418 0.879 Vibration 16 0.849 1.266 0.676 Vibration 17 0.931 1.086 0.495 Vibration 18 0.974 1.001 0.425 Q Log10(Q) Ln(Q) Total Bot 0.706008D+16 15.848810 36.493233 Total V=0 0.236940D+21 20.374638 46.914337 Vib (Bot) 0.591684D+01 0.772090 1.777803 Vib (Bot) 1 0.122199D+02 1.087067 2.503064 Vib (Bot) 2 0.369672D+01 0.567817 1.307447 Vib (Bot) 3 0.257220D+01 0.410305 0.944763 Vib (Bot) 4 0.223197D+01 0.348688 0.802884 Vib (Bot) 5 0.191950D+01 0.283187 0.652063 Vib (Bot) 6 0.186910D+01 0.271632 0.625456 Vib (Bot) 7 0.168729D+01 0.227190 0.523123 Vib (Bot) 8 0.136232D+01 0.134280 0.309190 Vib (Bot) 9 0.131218D+01 0.117993 0.271689 Vib (Bot) 10 0.107929D+01 0.033138 0.076304 Vib (Bot) 11 0.941117D+00 -0.026357 -0.060688 Vib (Bot) 12 0.756486D+00 -0.121199 -0.279072 Vib (Bot) 13 0.661977D+00 -0.179157 -0.412525 Vib (Bot) 14 0.469186D+00 -0.328655 -0.756755 Vib (Bot) 15 0.413042D+00 -0.384005 -0.884205 Vib (Bot) 16 0.335462D+00 -0.474357 -1.092247 Vib (Bot) 17 0.266581D+00 -0.574171 -1.322078 Vib (Bot) 18 0.239163D+00 -0.621306 -1.430611 Vib (V=0) 0.198572D+06 5.297918 12.198908 Vib (V=0) 1 0.127301D+02 1.104832 2.543970 Vib (V=0) 2 0.423039D+01 0.626380 1.442293 Vib (V=0) 3 0.312035D+01 0.494203 1.137945 Vib (V=0) 4 0.278729D+01 0.445182 1.025069 Vib (V=0) 5 0.248355D+01 0.395073 0.909688 Vib (V=0) 6 0.243482D+01 0.386467 0.889873 Vib (V=0) 7 0.225981D+01 0.354073 0.815282 Vib (V=0) 8 0.195118D+01 0.290297 0.668434 Vib (V=0) 9 0.190421D+01 0.279715 0.644068 Vib (V=0) 10 0.168948D+01 0.227754 0.524422 Vib (V=0) 11 0.156569D+01 0.194706 0.448328 Vib (V=0) 12 0.140679D+01 0.148230 0.341311 Vib (V=0) 13 0.132959D+01 0.123717 0.284868 Vib (V=0) 14 0.118566D+01 0.073962 0.170303 Vib (V=0) 15 0.114854D+01 0.060146 0.138491 Vib (V=0) 16 0.110211D+01 0.042224 0.097225 Vib (V=0) 17 0.106663D+01 0.028012 0.064501 Vib (V=0) 18 0.105426D+01 0.022946 0.052835 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.460311D+07 6.663052 15.342244 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000070045 0.000019881 -0.000078087 2 13 0.000053992 -0.000033844 -0.000050967 3 17 -0.000005440 0.000008303 0.000014453 4 17 0.000008163 0.000007871 0.000020780 5 35 0.000012782 0.000013718 0.000018381 6 17 0.000003424 -0.000011975 0.000020679 7 17 -0.000006686 -0.000003050 0.000058771 8 35 0.000003808 -0.000000903 -0.000004009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000078087 RMS 0.000031449 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 --- 0.00049 0.00498 0.01061 0.01614 0.01626 Eigenvalues --- 0.01988 0.02354 0.02952 0.03580 0.05002 Eigenvalues --- 0.07026 0.11206 0.12337 0.17629 0.23742 Eigenvalues --- 0.28377 0.38251 0.42208 Angle between quadratic step and forces= 52.78 degrees. Linear search not attempted -- first point. TrRot= -0.000064 0.000010 0.000031 -0.000005 -0.000015 -0.000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 3.75441 -0.00007 0.00000 -0.00103 -0.00111 3.75331 Y1 -0.45017 0.00002 0.00000 0.00034 0.00031 -0.44987 Z1 0.45875 -0.00008 0.00000 -0.00118 -0.00109 0.45766 X2 -2.40960 0.00005 0.00000 0.00119 0.00113 -2.40847 Y2 0.98572 -0.00003 0.00000 -0.00028 -0.00024 0.98549 Z2 0.36424 -0.00005 0.00000 -0.00052 -0.00053 0.36371 X3 -3.47607 -0.00001 0.00000 0.00083 0.00081 -3.47526 Y3 4.78741 0.00001 0.00000 -0.00033 -0.00028 4.78713 Z3 0.63421 0.00001 0.00000 0.00024 0.00021 0.63442 X4 6.40374 0.00001 0.00000 -0.00091 -0.00096 6.40278 Y4 2.46821 0.00001 0.00000 0.00016 0.00010 2.46831 Z4 0.78661 0.00002 0.00000 0.00078 0.00090 0.78751 X5 -5.33619 0.00001 0.00000 0.00132 0.00123 -5.33496 Y5 -2.16232 0.00001 0.00000 -0.00032 -0.00025 -2.16257 Z5 0.22352 0.00002 0.00000 0.00097 0.00092 0.22445 X6 4.84475 0.00000 0.00000 -0.00107 -0.00118 4.84357 Y6 -4.25115 -0.00001 0.00000 0.00018 0.00014 -4.25101 Z6 0.37752 0.00002 0.00000 0.00042 0.00053 0.37805 X7 0.59206 -0.00001 0.00000 0.00008 -0.00003 0.59204 Y7 0.10417 0.00000 0.00000 0.00000 0.00001 0.10418 Z7 3.39169 0.00006 0.00000 0.00025 0.00029 3.39198 X8 0.77394 0.00000 0.00000 0.00012 0.00011 0.77405 Y8 0.45349 0.00000 0.00000 0.00022 0.00022 0.45371 Z8 -3.05007 0.00000 0.00000 -0.00129 -0.00124 -3.05132 Item Value Threshold Converged? Maximum Force 0.000078 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.001242 0.001800 YES RMS Displacement 0.000721 0.001200 YES Predicted change in Energy=-1.649383D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-29-15-4\Freq\RB3LYP\Gen\Al2Br2Cl4\SCAN-USER-1\15-Dec-2014 \0\\# freq b3lyp/gen geom=connectivity integral=grid=ultrafine pseudo= read gfinput\\Al2Cl4Br2 frequency4\\0,1\Al,1.98675,-0.238221,0.242761\ Al,-1.275105,0.521623,0.192747\Cl,-1.839458,2.533389,0.335608\Cl,3.388 713,1.306121,0.416256\Br,-2.82379,-1.144251,0.118283\Cl,2.56373,-2.249 612,0.199774\Cl,0.313307,0.055126,1.794803\Br,0.409552,0.239976,-1.614 029\\Version=ES64L-G09RevD.01\State=1-A\HF=-2352.4111072\RMSD=2.108e-0 9\RMSF=3.145e-05\ZeroPoint=0.0098395\Thermal=0.0225439\Dipole=0.044972 5,0.0252374,0.0189233\DipoleDeriv=2.2613808,-0.0678041,0.0955467,-0.09 69761,1.9020563,0.0091728,0.1088737,0.0063851,1.3742543,2.2474643,-0.0 355031,-0.0514423,-0.0543498,1.8881692,0.0445044,-0.0670029,0.0444326, 1.338175,-0.4867383,0.1505448,0.0218024,0.242487,-0.9625473,-0.0583446 ,0.035231,-0.0555124,-0.320595,-0.7542251,-0.2542952,-0.0560021,-0.357 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6,0.00086322,0.00117737,-0.01800987,-0.00101195,-0.00429273,0.08904608 \\0.00007004,-0.00001988,0.00007809,-0.00005399,0.00003384,0.00005097, 0.00000544,-0.00000830,-0.00001445,-0.00000816,-0.00000787,-0.00002078 ,-0.00001278,-0.00001372,-0.00001838,-0.00000342,0.00001197,-0.0000206 8,0.00000669,0.00000305,-0.00005877,-0.00000381,0.00000090,0.00000401\ \\@ THE WORLD OF CHEMICAL REACTIONS IS LIKE A STAGE, ON WHICH SCENE AFTER SCENE IS CEASELESSLY PLAYED. THE ACTORS ON IT ARE THE ELEMENTS. -- CLEMENS WINKLER BER. 30,13(1897) (DISCOVERER OF GERMANIUM, FEB 6, 1886) Job cpu time: 0 days 0 hours 5 minutes 44.9 seconds. File lengths (MBytes): RWF= 25 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Mon Dec 15 13:44:33 2014.