Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/89501/Gau-17001.inp" -scrdir="/home/scan-user-1/run/89501/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 17002. 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 6-Mar-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6648005.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; ------------- Isomer 3 freq ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 1.62294 0.46252 0.00004 Al -1.62294 0.46252 -0.00004 Cl 2.63076 2.29785 -0.00001 Cl -2.63077 2.29785 0.00002 Br 2.75103 -1.51267 -0.00001 Br -2.75102 -1.51268 0.00001 Cl -0.00003 0.4628 -1.62708 Cl 0.00002 0.46279 1.62706 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 1.622937 0.462517 0.000044 2 13 0 -1.622935 0.462516 -0.000041 3 17 0 2.630755 2.297854 -0.000011 4 17 0 -2.630768 2.297846 0.000023 5 35 0 2.751033 -1.512672 -0.000008 6 35 0 -2.751023 -1.512679 0.000010 7 17 0 -0.000032 0.462796 -1.627080 8 17 0 0.000022 0.462789 1.627060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245872 0.000000 3 Cl 2.093838 4.632747 0.000000 4 Cl 4.632757 2.093839 5.261523 0.000000 5 Br 2.274637 4.799267 3.812424 6.594227 0.000000 6 Br 4.799263 2.274638 6.594217 3.812422 5.502056 7 Cl 2.298165 2.298058 3.596642 3.596616 3.757419 8 Cl 2.298050 2.298140 3.596607 3.596629 3.757374 6 7 8 6 Br 0.000000 7 Cl 3.757376 0.000000 8 Cl 3.757395 3.254140 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 -1.622937 0.462517 -0.000044 2 13 0 1.622935 0.462516 0.000041 3 17 0 -2.630755 2.297854 0.000011 4 17 0 2.630768 2.297846 -0.000023 5 35 0 -2.751033 -1.512672 0.000008 6 35 0 2.751023 -1.512679 -0.000010 7 17 0 0.000032 0.462796 1.627080 8 17 0 -0.000022 0.462789 -1.627060 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5371283 0.2519526 0.1961540 General basis read from cards: (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 13 No pseudopotential on this center. 2 13 No pseudopotential on this center. 3 17 No pseudopotential on this center. 4 17 No pseudopotential on this center. 5 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 6 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 7 17 No pseudopotential on this center. 8 17 No pseudopotential on this center. ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 5 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 6 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 8 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 825.7430948612 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.50D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41626578 A.U. after 12 cycles NFock= 12 Conv=0.49D-08 -V/T= 2.0097 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 124 NBasis= 124 NAE= 54 NBE= 54 NFC= 0 NFV= 0 NROrb= 124 NOA= 54 NOB= 54 NVA= 70 NVB= 70 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 6 Len= 172 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=31161987. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 1.40D-14 3.70D-09 XBig12= 1.07D+02 4.49D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 1.40D-14 3.70D-09 XBig12= 1.05D+01 8.32D-01. 24 vectors produced by pass 2 Test12= 1.40D-14 3.70D-09 XBig12= 2.11D-01 1.19D-01. 24 vectors produced by pass 3 Test12= 1.40D-14 3.70D-09 XBig12= 8.55D-03 1.85D-02. 24 vectors produced by pass 4 Test12= 1.40D-14 3.70D-09 XBig12= 2.07D-05 1.10D-03. 22 vectors produced by pass 5 Test12= 1.40D-14 3.70D-09 XBig12= 5.50D-08 7.09D-05. 9 vectors produced by pass 6 Test12= 1.40D-14 3.70D-09 XBig12= 5.83D-11 1.47D-06. 3 vectors produced by pass 7 Test12= 1.40D-14 3.70D-09 XBig12= 1.10D-13 5.35D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 154 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. ********************************************************************** 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 -- -101.59182-101.59180-101.53729-101.53728 -56.16348 Alpha occ. eigenvalues -- -56.16346 -9.52754 -9.52749 -9.47104 -9.47102 Alpha occ. eigenvalues -- -7.28552 -7.28550 -7.28463 -7.28463 -7.28121 Alpha occ. eigenvalues -- -7.28118 -7.23066 -7.23066 -7.22600 -7.22599 Alpha occ. eigenvalues -- -7.22578 -7.22578 -4.25132 -4.25130 -2.80530 Alpha occ. eigenvalues -- -2.80530 -2.80451 -2.80448 -2.80280 -2.80280 Alpha occ. eigenvalues -- -0.91066 -0.88775 -0.83723 -0.83567 -0.78013 Alpha occ. eigenvalues -- -0.77940 -0.51124 -0.50844 -0.46393 -0.43573 Alpha occ. eigenvalues -- -0.42593 -0.41232 -0.41197 -0.40142 -0.38673 Alpha occ. eigenvalues -- -0.37253 -0.35491 -0.35258 -0.35065 -0.34944 Alpha occ. eigenvalues -- -0.32288 -0.32276 -0.31968 -0.31905 Alpha virt. eigenvalues -- -0.06380 -0.04769 -0.03208 0.01411 0.01942 Alpha virt. eigenvalues -- 0.02803 0.03044 0.05133 0.08363 0.11548 Alpha virt. eigenvalues -- 0.13395 0.14619 0.14931 0.17136 0.18194 Alpha virt. eigenvalues -- 0.19682 0.27898 0.32847 0.33010 0.33485 Alpha virt. eigenvalues -- 0.33662 0.34859 0.37535 0.37716 0.37826 Alpha virt. eigenvalues -- 0.40940 0.43194 0.43771 0.47873 0.47931 Alpha virt. eigenvalues -- 0.50550 0.51308 0.52098 0.53691 0.54150 Alpha virt. eigenvalues -- 0.54378 0.55274 0.55302 0.58690 0.61791 Alpha virt. eigenvalues -- 0.61979 0.63146 0.64126 0.65071 0.65100 Alpha virt. eigenvalues -- 0.66652 0.69239 0.73928 0.79883 0.80721 Alpha virt. eigenvalues -- 0.81575 0.84436 0.84528 0.85538 0.85675 Alpha virt. eigenvalues -- 0.85751 0.86047 0.89710 0.95228 0.95315 Alpha virt. eigenvalues -- 0.97373 0.97520 1.05781 1.06505 1.09204 Alpha virt. eigenvalues -- 1.14468 1.25506 1.25831 19.16204 19.51567 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.289961 -0.043783 0.420136 -0.004531 0.449267 -0.002275 2 Al -0.043783 11.289962 -0.004531 0.420136 -0.002275 0.449267 3 Cl 0.420136 -0.004531 16.823443 0.000022 -0.017297 -0.000003 4 Cl -0.004531 0.420136 0.000022 16.823445 -0.000003 -0.017297 5 Br 0.449267 -0.002275 -0.017297 -0.000003 6.755365 0.000004 6 Br -0.002275 0.449267 -0.000003 -0.017297 0.000004 6.755369 7 Cl 0.199048 0.199089 -0.018397 -0.018398 -0.018077 -0.018079 8 Cl 0.199090 0.199053 -0.018399 -0.018397 -0.018079 -0.018078 7 8 1 Al 0.199048 0.199090 2 Al 0.199089 0.199053 3 Cl -0.018397 -0.018399 4 Cl -0.018398 -0.018397 5 Br -0.018077 -0.018079 6 Br -0.018079 -0.018078 7 Cl 16.884124 -0.050100 8 Cl -0.050100 16.884105 Mulliken charges: 1 1 Al 0.493086 2 Al 0.493081 3 Cl -0.184975 4 Cl -0.184977 5 Br -0.148905 6 Br -0.148908 7 Cl -0.159208 8 Cl -0.159194 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.493086 2 Al 0.493081 3 Cl -0.184975 4 Cl -0.184977 5 Br -0.148905 6 Br -0.148908 7 Cl -0.159208 8 Cl -0.159194 APT charges: 1 1 Al 1.822765 2 Al 1.822763 3 Cl -0.584266 4 Cl -0.584267 5 Br -0.516085 6 Br -0.516087 7 Cl -0.722414 8 Cl -0.722410 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Al 1.822765 2 Al 1.822763 3 Cl -0.584266 4 Cl -0.584267 5 Br -0.516085 6 Br -0.516087 7 Cl -0.722414 8 Cl -0.722410 Electronic spatial extent (au): = 2834.5387 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.1873 Z= -0.0001 Tot= 0.1873 Quadrupole moment (field-independent basis, Debye-Ang): XX= -116.8633 YY= -114.4947 ZZ= -102.9070 XY= 0.0000 XZ= 0.0005 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4416 YY= -3.0730 ZZ= 8.5147 XY= 0.0000 XZ= 0.0005 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0011 YYY= -115.3441 ZZZ= -0.0004 XYY= -0.0004 XXY= -38.0393 XXZ= 0.0000 XZZ= -0.0002 YZZ= -32.7964 YYZ= 0.0000 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3095.6314 YYYY= -1429.0406 ZZZZ= -521.2832 XXXY= 0.0000 XXXZ= 0.0004 YYYX= -0.0001 YYYZ= 0.0001 ZZZX= -0.0017 ZZZY= 0.0001 XXYY= -767.7743 XXZZ= -572.4212 YYZZ= -330.6529 XXYZ= 0.0002 YYXZ= -0.0015 ZZXY= 0.0000 N-N= 8.257430948612D+02 E-N=-7.234912456175D+03 KE= 2.329923317128D+03 Exact polarizability: 117.598 0.000 118.634 0.000 0.000 78.137 Approx polarizability: 143.169 0.000 171.704 -0.001 0.000 111.006 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -4.2119 -2.4695 -0.0027 0.0031 0.0031 0.9455 Low frequencies --- 17.0915 50.8308 78.6218 Diagonal vibrational polarizability: 98.4922524 74.0138205 41.1338191 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 -- 17.0915 50.8308 78.6218 Red. masses -- 51.8387 43.4099 42.2938 Frc consts -- 0.0089 0.0661 0.1540 IR Inten -- 0.4359 0.0000 0.0267 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.09 0.00 0.00 0.00 0.12 0.13 0.02 0.00 2 13 0.00 0.09 0.00 0.00 0.00 -0.12 -0.13 0.02 0.00 3 17 -0.37 -0.12 0.00 0.00 0.00 0.61 0.55 0.25 0.00 4 17 0.37 -0.12 0.00 0.00 0.00 -0.61 -0.55 0.25 0.00 5 35 0.41 -0.15 0.00 0.00 0.00 -0.31 0.29 -0.06 0.00 6 35 -0.41 -0.15 0.00 0.00 0.00 0.31 -0.29 -0.06 0.00 7 17 0.00 0.39 0.00 0.12 0.00 0.00 0.00 -0.15 0.08 8 17 0.00 0.39 0.00 -0.12 0.00 0.00 0.00 -0.15 -0.08 4 5 6 A A A Frequencies -- 98.8158 103.6261 120.5731 Red. masses -- 42.0421 37.8931 38.6580 Frc consts -- 0.2419 0.2397 0.3311 IR Inten -- 0.1993 2.7212 12.8817 Atom AN X Y Z X Y Z X Y Z 1 13 0.15 -0.36 0.00 0.00 0.00 -0.24 0.28 0.00 0.00 2 13 0.15 0.36 0.00 0.00 0.00 -0.24 0.28 0.00 0.00 3 17 0.38 -0.25 0.00 0.00 0.00 0.03 -0.37 -0.38 0.00 4 17 0.38 0.25 0.00 0.00 0.00 0.03 -0.37 0.38 0.00 5 35 -0.30 -0.15 0.00 0.00 0.00 0.21 -0.06 0.23 0.00 6 35 -0.30 0.15 0.00 0.00 0.00 0.21 -0.06 -0.23 0.00 7 17 0.17 0.00 0.00 0.00 -0.55 -0.31 0.29 0.00 0.00 8 17 0.17 0.00 0.00 0.00 0.55 -0.31 0.29 0.00 0.00 7 8 9 A A A Frequencies -- 122.2641 156.8094 158.4717 Red. masses -- 34.1987 31.3182 41.2404 Frc consts -- 0.3012 0.4537 0.6102 IR Inten -- 6.0113 0.0000 5.1937 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.00 -0.25 0.00 0.00 0.53 0.06 0.15 0.00 2 13 0.00 0.00 -0.25 0.00 0.00 -0.53 -0.06 0.15 0.00 3 17 0.00 0.00 0.43 0.00 0.00 -0.26 -0.30 -0.05 0.00 4 17 0.00 0.00 0.43 0.00 0.00 0.26 0.30 -0.05 0.00 5 35 0.00 0.00 0.05 0.00 0.00 -0.09 0.17 0.22 0.00 6 35 0.00 0.00 0.05 0.00 0.00 0.09 -0.17 0.22 0.00 7 17 0.00 0.35 -0.35 0.38 0.00 0.00 0.00 -0.55 0.02 8 17 0.00 -0.35 -0.35 -0.38 0.00 0.00 0.00 -0.55 -0.02 10 11 12 A A A Frequencies -- 194.0033 263.9324 278.9877 Red. masses -- 35.0364 31.0094 38.2857 Frc consts -- 0.7769 1.2727 1.7557 IR Inten -- 1.5138 0.0000 25.5360 Atom AN X Y Z X Y Z X Y Z 1 13 -0.39 0.17 0.00 0.00 0.00 -0.50 0.11 -0.18 0.00 2 13 0.39 0.17 0.00 0.00 0.00 0.50 0.11 0.18 0.00 3 17 -0.14 0.42 0.00 0.00 0.00 -0.04 0.20 -0.32 0.00 4 17 0.14 0.42 0.00 0.00 0.00 0.04 0.20 0.32 0.00 5 35 -0.02 -0.18 0.00 0.00 0.00 -0.01 0.10 0.19 0.00 6 35 0.02 -0.18 0.00 0.00 0.00 0.01 0.10 -0.19 0.00 7 17 0.00 -0.14 -0.27 0.50 0.00 0.00 -0.52 0.00 0.00 8 17 0.00 -0.14 0.27 -0.50 0.00 0.00 -0.52 0.00 0.00 13 14 15 A A A Frequencies -- 308.5881 413.2423 419.9318 Red. masses -- 36.3834 29.3581 30.2088 Frc consts -- 2.0413 2.9538 3.1386 IR Inten -- 2.1966 149.0803 409.3899 Atom AN X Y Z X Y Z X Y Z 1 13 0.05 0.13 0.00 0.00 0.00 0.59 0.60 0.23 0.00 2 13 -0.05 0.13 0.00 0.00 0.00 0.59 0.60 -0.23 0.00 3 17 -0.15 0.20 0.00 0.00 0.00 -0.04 -0.09 0.12 0.00 4 17 0.15 0.20 0.00 0.00 0.00 -0.04 -0.09 -0.12 0.00 5 35 -0.07 -0.12 0.00 0.00 0.00 -0.02 -0.07 -0.12 0.00 6 35 0.07 -0.12 0.00 0.00 0.00 -0.02 -0.07 0.12 0.00 7 17 0.00 -0.03 0.63 0.00 0.00 -0.38 -0.21 0.00 0.00 8 17 0.00 -0.03 -0.63 0.00 0.00 -0.38 -0.21 0.00 0.00 16 17 18 A A A Frequencies -- 461.1722 570.3249 582.3308 Red. masses -- 29.5983 29.4400 29.3158 Frc consts -- 3.7089 5.6420 5.8572 IR Inten -- 35.7662 33.7402 276.5462 Atom AN X Y Z X Y Z X Y Z 1 13 0.61 0.26 0.00 -0.15 0.59 0.00 -0.19 0.58 0.00 2 13 -0.61 0.26 0.00 -0.15 -0.59 0.00 0.19 0.58 0.00 3 17 -0.07 0.08 0.00 0.17 -0.31 0.00 0.17 -0.31 0.00 4 17 0.07 0.08 0.00 0.17 0.31 0.00 -0.17 -0.31 0.00 5 35 -0.07 -0.11 0.00 -0.03 -0.06 0.00 -0.02 -0.05 0.00 6 35 0.07 -0.11 0.00 -0.03 0.06 0.00 0.02 -0.05 0.00 7 17 0.00 -0.02 -0.19 0.01 0.00 0.00 0.00 -0.02 0.03 8 17 0.00 -0.02 0.19 0.01 0.00 0.00 0.00 -0.02 -0.03 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 13 and mass 26.98154 Atom 2 has atomic number 13 and mass 26.98154 Atom 3 has atomic number 17 and mass 34.96885 Atom 4 has atomic number 17 and mass 34.96885 Atom 5 has atomic number 35 and mass 78.91834 Atom 6 has atomic number 35 and mass 78.91834 Atom 7 has atomic number 17 and mass 34.96885 Atom 8 has atomic number 17 and mass 34.96885 Molecular mass: 351.67517 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 3359.981647163.017839200.63373 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02578 0.01209 0.00941 Rotational constants (GHZ): 0.53713 0.25195 0.19615 Zero-point vibrational energy 26315.6 (Joules/Mol) 6.28957 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 24.59 73.13 113.12 142.17 149.09 (Kelvin) 173.48 175.91 225.61 228.01 279.13 379.74 401.40 443.99 594.56 604.19 663.52 820.57 837.84 Zero-point correction= 0.010023 (Hartree/Particle) Thermal correction to Energy= 0.022567 Thermal correction to Enthalpy= 0.023511 Thermal correction to Gibbs Free Energy= -0.034143 Sum of electronic and zero-point Energies= -2352.406243 Sum of electronic and thermal Energies= -2352.393698 Sum of electronic and thermal Enthalpies= -2352.392754 Sum of electronic and thermal Free Energies= -2352.450409 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.161 36.762 121.345 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 33.759 Vibrational 12.384 30.801 44.119 Vibration 1 0.593 1.986 6.946 Vibration 2 0.595 1.977 4.785 Vibration 3 0.600 1.964 3.925 Vibration 4 0.604 1.950 3.478 Vibration 5 0.605 1.946 3.385 Vibration 6 0.609 1.932 3.091 Vibration 7 0.610 1.931 3.064 Vibration 8 0.620 1.895 2.588 Vibration 9 0.621 1.893 2.568 Vibration 10 0.635 1.848 2.189 Vibration 11 0.670 1.739 1.636 Vibration 12 0.679 1.712 1.540 Vibration 13 0.698 1.657 1.370 Vibration 14 0.777 1.441 0.915 Vibration 15 0.783 1.427 0.892 Vibration 16 0.819 1.336 0.763 Vibration 17 0.926 1.095 0.504 Vibration 18 0.939 1.070 0.481 Q Log10(Q) Ln(Q) Total Bot 0.506850D+16 15.704880 36.161822 Total V=0 0.206614D+21 20.315161 46.777386 Vib (Bot) 0.367063D+01 0.564740 1.300363 Vib (Bot) 1 0.121210D+02 1.083539 2.494940 Vib (Bot) 2 0.406656D+01 0.609227 1.402797 Vib (Bot) 3 0.261997D+01 0.418297 0.963165 Vib (Bot) 4 0.207735D+01 0.317509 0.731091 Vib (Bot) 5 0.197905D+01 0.296457 0.682617 Vib (Bot) 6 0.169466D+01 0.229082 0.527481 Vib (Bot) 7 0.167056D+01 0.222862 0.513159 Vib (Bot) 8 0.129050D+01 0.110757 0.255027 Vib (Bot) 9 0.127632D+01 0.105959 0.243979 Vib (Bot) 10 0.103012D+01 0.012887 0.029673 Vib (Bot) 11 0.734483D+00 -0.134018 -0.308589 Vib (Bot) 12 0.689508D+00 -0.161460 -0.371776 Vib (Bot) 13 0.613269D+00 -0.212349 -0.488951 Vib (Bot) 14 0.427091D+00 -0.369480 -0.850758 Vib (Bot) 15 0.418160D+00 -0.378658 -0.871892 Vib (Bot) 16 0.368459D+00 -0.433611 -0.998426 Vib (Bot) 17 0.269769D+00 -0.569008 -1.310189 Vib (Bot) 18 0.261065D+00 -0.583251 -1.342985 Vib (V=0) 0.149631D+06 5.175021 11.915927 Vib (V=0) 1 0.126313D+02 1.101448 2.536179 Vib (V=0) 2 0.459718D+01 0.662492 1.525443 Vib (V=0) 3 0.316726D+01 0.500683 1.152866 Vib (V=0) 4 0.263667D+01 0.421056 0.969517 Vib (V=0) 5 0.254123D+01 0.405045 0.932650 Vib (V=0) 6 0.226688D+01 0.355429 0.818405 Vib (V=0) 7 0.224378D+01 0.350980 0.808162 Vib (V=0) 8 0.188397D+01 0.275075 0.633383 Vib (V=0) 9 0.187076D+01 0.272018 0.626345 Vib (V=0) 10 0.164505D+01 0.216179 0.497772 Vib (V=0) 11 0.138852D+01 0.142552 0.328237 Vib (V=0) 12 0.135172D+01 0.130886 0.301376 Vib (V=0) 13 0.129126D+01 0.111015 0.255622 Vib (V=0) 14 0.115758D+01 0.063550 0.146328 Vib (V=0) 15 0.115181D+01 0.061381 0.141335 Vib (V=0) 16 0.112110D+01 0.049643 0.114308 Vib (V=0) 17 0.106813D+01 0.028625 0.065912 Vib (V=0) 18 0.106405D+01 0.026963 0.062085 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.532687D+07 6.726472 15.488274 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000002285 0.000024643 -0.000006971 2 13 0.000000553 0.000024452 0.000003267 3 17 -0.000004584 0.000002824 0.000000091 4 17 0.000004767 0.000002716 -0.000000063 5 35 0.000009662 0.000004475 -0.000000019 6 35 -0.000009763 0.000004497 -0.000000009 7 17 0.000005802 -0.000031836 -0.000000324 8 17 -0.000004154 -0.000031771 0.000004027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031836 RMS 0.000012329 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00058 0.00471 0.01113 0.01642 0.01662 Eigenvalues --- 0.01958 0.02237 0.03008 0.03880 0.05398 Eigenvalues --- 0.08371 0.11801 0.13754 0.19265 0.23344 Eigenvalues --- 0.26915 0.37787 0.39091 Angle between quadratic step and forces= 54.68 degrees. Linear search not attempted -- first point. TrRot= 0.000001 -0.001156 0.000001 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 3.06691 0.00000 0.00000 -0.00004 -0.00004 3.06687 Y1 0.87403 0.00002 0.00000 -0.00059 -0.00174 0.87229 Z1 0.00008 -0.00001 0.00000 -0.00009 -0.00009 -0.00001 X2 -3.06690 0.00000 0.00000 0.00003 0.00003 -3.06687 Y2 0.87403 0.00002 0.00000 -0.00060 -0.00175 0.87228 Z2 -0.00008 0.00000 0.00000 0.00008 0.00008 0.00001 X3 4.97141 0.00000 0.00000 -0.02204 -0.02204 4.94937 Y3 4.34231 0.00000 0.00000 0.01154 0.01038 4.35270 Z3 -0.00002 0.00000 0.00000 0.00001 0.00002 -0.00001 X4 -4.97143 0.00000 0.00000 0.02204 0.02204 -4.94939 Y4 4.34230 0.00000 0.00000 0.01153 0.01038 4.35268 Z4 0.00004 0.00000 0.00000 -0.00003 -0.00003 0.00002 X5 5.19870 0.00001 0.00000 0.02393 0.02393 5.22263 Y5 -2.85854 0.00000 0.00000 0.01311 0.01195 -2.84658 Z5 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00002 X6 -5.19868 -0.00001 0.00000 -0.02394 -0.02394 -5.22262 Y6 -2.85855 0.00000 0.00000 0.01311 0.01195 -2.84660 Z6 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 X7 -0.00006 0.00001 0.00000 0.00005 0.00005 -0.00001 Y7 0.87456 -0.00003 0.00000 -0.01943 -0.02058 0.85397 Z7 -3.07474 0.00000 0.00000 -0.00001 -0.00001 -3.07475 X8 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 Y8 0.87454 -0.00003 0.00000 -0.01943 -0.02058 0.85396 Z8 3.07470 0.00000 0.00000 0.00005 0.00005 3.07475 Item Value Threshold Converged? 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GORDON Job cpu time: 0 days 0 hours 3 minutes 36.8 seconds. File lengths (MBytes): RWF= 25 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 6 18:10:37 2014.