Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10047604/Gau-16099.inp" -scrdir="/home/scan-user-1/run/10047604/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 16100. 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 18-May-2018 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.1696806.cx1/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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 1.50475 0.60971 0.00129 Al -1.50415 -0.60945 -0.0008 Br 3.29212 -0.7968 -0.00038 Br -3.29174 0.79728 -0.00053 Cl 1.74723 2.68913 -0.00005 Cl -1.74893 -2.68893 0.00103 Cl -0.00024 -0.00003 1.62747 Cl 0.00069 -0.00135 -1.62694 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 1.504751 0.609712 0.001288 2 13 0 -1.504145 -0.609450 -0.000798 3 35 0 3.292120 -0.796801 -0.000384 4 35 0 -3.291740 0.797278 -0.000530 5 17 0 1.747230 2.689127 -0.000045 6 17 0 -1.748932 -2.688931 0.001028 7 17 0 -0.000237 -0.000028 1.627466 8 17 0 0.000693 -0.001351 -1.626942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.246508 0.000000 3 Br 2.274416 4.799923 0.000000 4 Br 4.800157 2.274726 6.774090 0.000000 5 Cl 2.093505 4.631636 3.812923 5.382408 0.000000 6 Cl 4.633303 2.093840 5.384456 3.812337 6.414566 7 Cl 2.298092 2.298778 3.758239 3.757667 3.596385 8 Cl 2.299287 2.297535 3.756584 3.758077 3.596645 6 7 8 6 Cl 0.000000 7 Cl 3.596308 0.000000 8 Cl 3.596465 3.254408 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 1.504751 0.609712 0.001288 2 13 0 -1.504145 -0.609450 -0.000798 3 35 0 3.292120 -0.796801 -0.000384 4 35 0 -3.291740 0.797278 -0.000530 5 17 0 1.747230 2.689127 -0.000045 6 17 0 -1.748932 -2.688931 0.001028 7 17 0 -0.000237 -0.000028 1.627466 8 17 0 0.000693 -0.001351 -1.626942 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6236886 0.2263852 0.1891155 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 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 5 17 No pseudopotential on this center. 6 17 No pseudopotential on this center. 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 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 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 **** 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 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 823.9032517056 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 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= 4231. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.62D-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) = -2352.41629820 A.U. after 12 cycles NFock= 12 Conv=0.48D-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= 4231. 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= 9.62D+01 3.20D+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= 9.31D+00 8.52D-01. 24 vectors produced by pass 2 Test12= 1.40D-14 3.70D-09 XBig12= 1.78D-01 1.13D-01. 24 vectors produced by pass 3 Test12= 1.40D-14 3.70D-09 XBig12= 4.13D-03 1.19D-02. 24 vectors produced by pass 4 Test12= 1.40D-14 3.70D-09 XBig12= 6.32D-06 5.23D-04. 22 vectors produced by pass 5 Test12= 1.40D-14 3.70D-09 XBig12= 9.45D-09 2.31D-05. 7 vectors produced by pass 6 Test12= 1.40D-14 3.70D-09 XBig12= 1.00D-11 6.61D-07. 3 vectors produced by pass 7 Test12= 1.40D-14 3.70D-09 XBig12= 1.11D-14 1.89D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 152 with 27 vectors. Isotropic polarizability for W= 0.000000 104.84 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 -- -101.59177-101.59175-101.53730-101.53717 -56.16350 Alpha occ. eigenvalues -- -56.16343 -9.52750 -9.52744 -9.47106 -9.47093 Alpha occ. eigenvalues -- -7.28547 -7.28545 -7.28459 -7.28457 -7.28116 Alpha occ. eigenvalues -- -7.28113 -7.23069 -7.23056 -7.22602 -7.22590 Alpha occ. eigenvalues -- -7.22581 -7.22568 -4.25134 -4.25126 -2.80533 Alpha occ. eigenvalues -- -2.80526 -2.80453 -2.80445 -2.80283 -2.80276 Alpha occ. eigenvalues -- -0.91057 -0.88767 -0.83731 -0.83556 -0.78032 Alpha occ. eigenvalues -- -0.77931 -0.51119 -0.50837 -0.46386 -0.43346 Alpha occ. eigenvalues -- -0.42999 -0.41225 -0.40893 -0.40134 -0.38861 Alpha occ. eigenvalues -- -0.37179 -0.35666 -0.35274 -0.34933 -0.34826 Alpha occ. eigenvalues -- -0.32585 -0.32054 -0.32038 -0.31846 Alpha virt. eigenvalues -- -0.06389 -0.04770 -0.03210 0.01403 0.01976 Alpha virt. eigenvalues -- 0.02800 0.03041 0.05057 0.08428 0.11548 Alpha virt. eigenvalues -- 0.13240 0.14617 0.15187 0.16963 0.18326 Alpha virt. eigenvalues -- 0.19614 0.27910 0.32941 0.33019 0.33247 Alpha virt. eigenvalues -- 0.33679 0.35199 0.37257 0.37430 0.37835 Alpha virt. eigenvalues -- 0.41238 0.43367 0.44140 0.47421 0.47872 Alpha virt. eigenvalues -- 0.49368 0.52525 0.53257 0.53313 0.53589 Alpha virt. eigenvalues -- 0.54350 0.55215 0.55372 0.58851 0.61790 Alpha virt. eigenvalues -- 0.61935 0.63473 0.63955 0.64566 0.64671 Alpha virt. eigenvalues -- 0.67047 0.68878 0.74321 0.79842 0.80544 Alpha virt. eigenvalues -- 0.81858 0.84461 0.84681 0.84805 0.85497 Alpha virt. eigenvalues -- 0.85651 0.86735 0.89811 0.95094 0.95466 Alpha virt. eigenvalues -- 0.96896 0.97995 1.05155 1.06550 1.09192 Alpha virt. eigenvalues -- 1.14452 1.25527 1.25848 19.29807 19.40995 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.290672 -0.043897 0.448392 -0.001662 0.419902 -0.004640 2 Al -0.043897 11.290742 -0.001657 0.448306 -0.004637 0.419811 3 Br 0.448392 -0.001657 6.756186 -0.000003 -0.017291 0.000001 4 Br -0.001662 0.448306 -0.000003 6.756538 0.000001 -0.017332 5 Cl 0.419902 -0.004637 -0.017291 0.000001 16.822753 -0.000003 6 Cl -0.004640 0.419811 0.000001 -0.017332 -0.000003 16.823230 7 Cl 0.199308 0.198903 -0.017982 -0.018008 -0.018506 -0.018505 8 Cl 0.198787 0.199448 -0.018052 -0.017993 -0.018489 -0.018502 7 8 1 Al 0.199308 0.198787 2 Al 0.198903 0.199448 3 Br -0.017982 -0.018052 4 Br -0.018008 -0.017993 5 Cl -0.018506 -0.018489 6 Cl -0.018505 -0.018502 7 Cl 16.884312 -0.050066 8 Cl -0.050066 16.884296 Mulliken charges: 1 1 Al 0.493138 2 Al 0.492980 3 Br -0.149593 4 Br -0.149848 5 Cl -0.183731 6 Cl -0.184061 7 Cl -0.159456 8 Cl -0.159429 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.493138 2 Al 0.492980 3 Br -0.149593 4 Br -0.149848 5 Cl -0.183731 6 Cl -0.184061 7 Cl -0.159456 8 Cl -0.159429 APT charges: 1 1 Al 1.822753 2 Al 1.822634 3 Br -0.519436 4 Br -0.519563 5 Cl -0.580620 6 Cl -0.580789 7 Cl -0.722493 8 Cl -0.722485 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Al 1.822753 2 Al 1.822634 3 Br -0.519436 4 Br -0.519563 5 Cl -0.580620 6 Cl -0.580789 7 Cl -0.722493 8 Cl -0.722485 Electronic spatial extent (au): = 2637.2882 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0089 Y= 0.0035 Z= 0.0011 Tot= 0.0096 Quadrupole moment (field-independent basis, Debye-Ang): XX= -116.9494 YY= -114.5670 ZZ= -102.9135 XY= -0.3380 XZ= 0.0099 YZ= 0.0069 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4727 YY= -3.0904 ZZ= 8.5631 XY= -0.3380 XZ= 0.0099 YZ= 0.0069 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0844 YYY= 0.0457 ZZZ= -0.0299 XYY= 0.0370 XXY= 0.0202 XXZ= -0.0056 XZZ= 0.0129 YZZ= 0.0063 YYZ= -0.0163 XYZ= -0.0019 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3052.1059 YYYY= -1434.3249 ZZZZ= -521.4101 XXXY= -194.2093 XXXZ= -0.0142 YYYX= -216.2631 YYYZ= -0.0263 ZZZX= 0.0098 ZZZY= 0.0103 XXYY= -743.6095 XXZZ= -569.0003 YYZZ= -325.8015 XXYZ= 0.0393 YYXZ= -0.0051 ZZXY= -54.2249 N-N= 8.239032517056D+02 E-N=-7.231235794517D+03 KE= 2.329923870833D+03 Exact polarizability: 124.300 -7.241 112.051 -0.020 -0.001 78.167 Approx polarizability: 156.606 -19.619 158.321 -0.046 0.000 111.050 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. 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 --- -5.0048 0.0018 0.0033 0.0038 1.6576 2.4969 Low frequencies --- 18.1491 49.0838 72.9996 Diagonal vibrational polarizability: 98.0380460 72.4176478 41.3079830 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 -- 18.1489 49.0837 72.9995 Red. masses -- 43.7776 46.9342 52.1951 Frc consts -- 0.0085 0.0666 0.1639 IR Inten -- 0.4655 0.0681 0.0000 Atom AN X Y Z X Y Z X Y Z 1 13 -0.07 -0.12 0.00 0.00 0.00 -0.16 0.19 -0.15 0.00 2 13 -0.07 -0.12 0.00 0.00 0.00 -0.16 -0.19 0.15 0.00 3 35 0.21 0.24 0.00 0.00 0.00 0.38 0.43 0.13 0.00 4 35 0.21 0.24 0.00 0.00 0.00 0.38 -0.43 -0.13 0.00 5 17 -0.47 -0.07 0.00 0.00 0.00 -0.55 0.45 -0.17 0.00 6 17 -0.47 -0.07 0.00 0.00 0.00 -0.55 -0.45 0.17 0.00 7 17 0.04 -0.39 0.00 0.00 0.00 -0.17 0.00 0.00 -0.07 8 17 0.04 -0.39 0.00 0.00 0.00 -0.17 0.00 0.00 0.07 4 5 6 A A A Frequencies -- 105.0875 109.2959 117.1444 Red. masses -- 39.5520 36.5438 34.7114 Frc consts -- 0.2573 0.2572 0.2807 IR Inten -- 0.0001 0.0001 8.6500 Atom AN X Y Z X Y Z X Y Z 1 13 0.06 -0.29 0.00 0.00 0.00 0.11 0.00 0.00 -0.33 2 13 -0.06 0.29 0.00 0.00 0.00 -0.11 0.00 0.00 -0.33 3 35 0.21 -0.15 0.00 0.00 0.00 -0.14 0.00 0.00 0.13 4 35 -0.22 0.15 0.00 0.00 0.00 0.14 0.00 0.00 0.13 5 17 -0.54 -0.22 0.00 0.00 0.00 0.22 0.00 0.00 0.41 6 17 0.54 0.22 0.00 0.00 0.00 -0.22 0.00 0.00 0.41 7 17 0.00 0.00 0.04 -0.33 0.56 0.00 0.00 0.00 -0.45 8 17 0.00 0.00 -0.04 0.33 -0.56 0.00 0.00 0.00 -0.45 7 8 9 A A A Frequencies -- 119.7828 157.0503 159.5101 Red. masses -- 37.6718 31.2707 39.4028 Frc consts -- 0.3185 0.4544 0.5907 IR Inten -- 12.7534 0.0000 6.3760 Atom AN X Y Z X Y Z X Y Z 1 13 -0.25 -0.19 0.00 0.00 0.00 0.52 0.03 -0.18 0.00 2 13 -0.25 -0.19 0.00 0.00 0.00 -0.52 0.03 -0.18 0.00 3 35 0.04 0.22 0.00 0.00 0.00 -0.09 0.22 -0.09 0.00 4 35 0.04 0.22 0.00 0.00 0.00 0.09 0.22 -0.09 0.00 5 17 0.41 -0.28 0.00 0.00 0.00 -0.27 -0.25 -0.16 0.00 6 17 0.42 -0.28 0.00 0.00 0.00 0.27 -0.25 -0.16 0.00 7 17 -0.32 -0.06 0.00 -0.32 -0.21 0.00 -0.28 0.49 0.00 8 17 -0.32 -0.06 0.00 0.32 0.21 0.00 -0.28 0.49 0.00 10 11 12 A A A Frequencies -- 191.7695 263.3618 280.1905 Red. masses -- 36.5382 31.0353 37.8797 Frc consts -- 0.7917 1.2683 1.7521 IR Inten -- 0.0000 0.0005 28.7385 Atom AN X Y Z X Y Z X Y Z 1 13 0.31 0.30 0.00 0.00 0.00 0.50 0.04 0.21 0.00 2 13 -0.31 -0.30 0.00 0.00 0.00 -0.50 0.04 0.21 0.00 3 35 0.13 -0.18 0.00 0.00 0.00 0.01 0.16 -0.13 0.00 4 35 -0.13 0.18 0.00 0.00 0.00 -0.01 0.16 -0.13 0.00 5 17 -0.07 0.43 0.00 0.00 0.00 0.04 0.07 0.38 0.00 6 17 0.07 -0.43 0.00 0.00 0.00 -0.04 0.07 0.38 0.00 7 17 0.00 0.00 -0.27 0.46 0.19 0.00 -0.45 -0.25 0.00 8 17 0.00 0.00 0.27 -0.46 -0.19 0.00 -0.46 -0.25 0.00 13 14 15 A A A Frequencies -- 307.7629 412.4269 421.1792 Red. masses -- 36.4772 29.3596 30.1834 Frc consts -- 2.0357 2.9424 3.1547 IR Inten -- 0.0002 149.9217 437.7631 Atom AN X Y Z X Y Z X Y Z 1 13 -0.10 0.11 0.00 0.03 0.00 0.59 0.64 0.02 -0.03 2 13 0.10 -0.11 0.00 0.03 0.00 0.59 0.64 0.02 -0.03 3 35 0.12 -0.09 0.00 -0.01 0.00 -0.02 -0.11 0.09 0.00 4 35 -0.12 0.09 0.00 -0.01 0.00 -0.02 -0.11 0.09 0.00 5 17 0.06 0.24 0.00 0.00 -0.01 -0.04 -0.04 -0.16 0.00 6 17 -0.06 -0.24 0.00 0.00 -0.01 -0.04 -0.04 -0.15 0.00 7 17 0.00 0.00 0.63 -0.01 0.00 -0.38 -0.20 -0.06 0.02 8 17 0.00 0.00 -0.63 -0.01 0.00 -0.38 -0.20 -0.06 0.02 16 17 18 A A A Frequencies -- 459.1249 574.3558 579.2042 Red. masses -- 29.6306 29.3877 29.3558 Frc consts -- 3.6800 5.7119 5.8024 IR Inten -- 0.0028 0.7925 315.3781 Atom AN X Y Z X Y Z X Y Z 1 13 0.66 -0.03 0.00 0.01 -0.57 0.00 -0.10 0.63 0.00 2 13 -0.66 0.03 0.00 -0.02 0.63 0.00 -0.09 0.57 0.00 3 35 -0.11 0.08 0.00 -0.04 0.03 0.00 0.05 -0.04 0.00 4 35 0.11 -0.08 0.00 0.04 -0.04 0.00 0.05 -0.04 0.00 5 17 -0.04 -0.09 0.00 0.04 0.34 0.00 -0.04 -0.36 0.00 6 17 0.04 0.09 0.00 -0.04 -0.38 0.00 -0.03 -0.33 0.00 7 17 0.00 0.00 0.19 0.00 0.00 -0.03 0.00 -0.02 0.00 8 17 0.00 0.00 -0.19 0.00 0.00 0.03 0.00 -0.02 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 35 and mass 78.91834 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 17 and mass 34.96885 Molecular mass: 351.67517 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 2893.657447971.991479543.06436 X 0.99968 0.02525 0.00000 Y -0.02525 0.99968 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) 0.02993 0.01086 0.00908 Rotational constants (GHZ): 0.62369 0.22639 0.18912 Zero-point vibrational energy 26302.8 (Joules/Mol) 6.28651 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 26.11 70.62 105.03 151.20 157.25 (Kelvin) 168.54 172.34 225.96 229.50 275.91 378.92 403.13 442.80 593.39 605.98 660.58 826.37 833.34 Zero-point correction= 0.010018 (Hartree/Particle) Thermal correction to Energy= 0.022566 Thermal correction to Enthalpy= 0.023510 Thermal correction to Gibbs Free Energy= -0.034132 Sum of electronic and zero-point Energies= -2352.406280 Sum of electronic and thermal Energies= -2352.393733 Sum of electronic and thermal Enthalpies= -2352.392788 Sum of electronic and thermal Free Energies= -2352.450430 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.160 36.765 121.317 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 33.753 Vibrational 12.383 30.804 44.097 Vibration 1 0.593 1.986 6.827 Vibration 2 0.595 1.978 4.854 Vibration 3 0.599 1.967 4.071 Vibration 4 0.605 1.945 3.358 Vibration 5 0.606 1.942 3.281 Vibration 6 0.608 1.935 3.147 Vibration 7 0.609 1.933 3.104 Vibration 8 0.621 1.895 2.585 Vibration 9 0.621 1.892 2.556 Vibration 10 0.634 1.851 2.211 Vibration 11 0.670 1.740 1.639 Vibration 12 0.680 1.710 1.533 Vibration 13 0.698 1.659 1.374 Vibration 14 0.776 1.443 0.918 Vibration 15 0.784 1.424 0.888 Vibration 16 0.817 1.341 0.769 Vibration 17 0.931 1.087 0.496 Vibration 18 0.936 1.076 0.487 Q Log10(Q) Ln(Q) Total Bot 0.500598D+16 15.699489 36.149409 Total V=0 0.203015D+21 20.307528 46.759812 Vib (Bot) 0.363600D+01 0.560624 1.290884 Vib (Bot) 1 0.114144D+02 1.057453 2.434876 Vib (Bot) 2 0.421201D+01 0.624490 1.437940 Vib (Bot) 3 0.282409D+01 0.450879 1.038186 Vib (Bot) 4 0.195095D+01 0.290247 0.668319 Vib (Bot) 5 0.187420D+01 0.272816 0.628182 Vib (Bot) 6 0.174563D+01 0.241953 0.557118 Vib (Bot) 7 0.170615D+01 0.232018 0.534241 Vib (Bot) 8 0.128842D+01 0.110059 0.253420 Vib (Bot) 9 0.126761D+01 0.102984 0.237130 Vib (Bot) 10 0.104298D+01 0.018275 0.042079 Vib (Bot) 11 0.736283D+00 -0.132955 -0.306140 Vib (Bot) 12 0.686114D+00 -0.163604 -0.376712 Vib (Bot) 13 0.615206D+00 -0.210979 -0.485797 Vib (Bot) 14 0.428198D+00 -0.368355 -0.848169 Vib (Bot) 15 0.416524D+00 -0.380360 -0.875812 Vib (Bot) 16 0.370729D+00 -0.430943 -0.992283 Vib (Bot) 17 0.266808D+00 -0.573801 -1.321227 Vib (Bot) 18 0.263298D+00 -0.579552 -1.334467 Vib (V=0) 0.147456D+06 5.168663 11.901287 Vib (V=0) 1 0.119254D+02 1.076471 2.478666 Vib (V=0) 2 0.474159D+01 0.675924 1.556372 Vib (V=0) 3 0.336801D+01 0.527373 1.214322 Vib (V=0) 4 0.251401D+01 0.400367 0.921878 Vib (V=0) 5 0.243975D+01 0.387345 0.891895 Vib (V=0) 6 0.231583D+01 0.364707 0.839768 Vib (V=0) 7 0.227791D+01 0.357536 0.823258 Vib (V=0) 8 0.188204D+01 0.274629 0.632357 Vib (V=0) 9 0.186265D+01 0.270132 0.622002 Vib (V=0) 10 0.165663D+01 0.219226 0.504787 Vib (V=0) 11 0.139001D+01 0.143017 0.329309 Vib (V=0) 12 0.134897D+01 0.130003 0.299342 Vib (V=0) 13 0.129277D+01 0.111520 0.256785 Vib (V=0) 14 0.115830D+01 0.063820 0.146950 Vib (V=0) 15 0.115076D+01 0.060986 0.140425 Vib (V=0) 16 0.112245D+01 0.050166 0.115511 Vib (V=0) 17 0.106673D+01 0.028056 0.064601 Vib (V=0) 18 0.106509D+01 0.027386 0.063059 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.531126D+07 6.725197 15.485339 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000198279 -0.000124417 -0.000084179 2 13 0.000037955 0.000008695 0.000071164 3 35 0.000054934 -0.000001609 0.000028182 4 35 0.000014635 -0.000016298 -0.000012004 5 17 0.000021412 0.000062535 0.000010762 6 17 0.000005593 0.000017786 -0.000011067 7 17 0.000012318 0.000005896 -0.000033360 8 17 0.000051432 0.000047412 0.000030503 ------------------------------------------------------------------- Cartesian Forces: Max 0.000198279 RMS 0.000059504 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 --- 0.00059 0.00476 0.01080 0.01692 0.01729 Eigenvalues --- 0.01923 0.02249 0.02977 0.03864 0.05392 Eigenvalues --- 0.08333 0.11765 0.13751 0.19191 0.23284 Eigenvalues --- 0.26905 0.38073 0.38889 Angle between quadratic step and forces= 58.43 degrees. Linear search not attempted -- first point. TrRot= 0.000065 0.000069 -0.000107 -0.000004 0.000030 -0.000004 MatCor failed. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 2.84357 -0.00020 0.00000 -0.00160 -0.00152 2.84204 Y1 1.15219 -0.00012 0.00000 -0.00112 -0.00108 1.15111 Z1 0.00243 -0.00008 0.00000 -0.00191 -0.00211 0.00033 X2 -2.84242 0.00004 0.00000 0.00020 0.00026 -2.84217 Y2 -1.15169 0.00001 0.00000 0.00028 0.00037 -1.15132 Z2 -0.00151 0.00007 0.00000 0.00171 0.00169 0.00018 X3 6.22121 0.00005 0.00000 -0.00038 -0.00033 6.22088 Y3 -1.50574 0.00000 0.00000 -0.00025 -0.00023 -1.50597 Z3 -0.00073 0.00003 0.00000 0.00242 0.00213 0.00140 X4 -6.22049 0.00001 0.00000 -0.00058 -0.00050 -6.22099 Y4 1.50664 -0.00002 0.00000 -0.00099 -0.00087 1.50577 Z4 -0.00100 -0.00001 0.00000 0.00003 0.00011 -0.00089 X5 3.30179 0.00002 0.00000 0.00124 0.00135 3.30313 Y5 5.08171 0.00006 0.00000 -0.00095 -0.00091 5.08081 Z5 -0.00009 0.00001 0.00000 -0.00028 -0.00049 -0.00057 X6 -3.30500 0.00001 0.00000 0.00171 0.00173 -3.30327 Y6 -5.08134 0.00002 0.00000 0.00023 0.00033 -5.08102 Z6 0.00194 -0.00001 0.00000 -0.00085 -0.00086 0.00108 X7 -0.00045 0.00001 0.00000 -0.00016 0.00000 -0.00045 Y7 -0.00005 0.00001 0.00000 0.00062 0.00069 0.00064 Z7 3.07547 -0.00003 0.00000 0.00005 -0.00005 3.07541 X8 0.00131 0.00005 0.00000 -0.00095 -0.00098 0.00033 Y8 -0.00255 0.00005 0.00000 0.00162 0.00169 -0.00086 Z8 -3.07447 0.00003 0.00000 -0.00032 -0.00043 -3.07490 Item Value Threshold Converged? Maximum Force 0.000198 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.002130 0.001800 NO RMS Displacement 0.001078 0.001200 YES Predicted change in Energy=-4.041483D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-132-1-1\Freq\RB3LYP\Gen\Al2Br2Cl4\SCAN-USER-1\18-May-2018 \0\\# freq b3lyp/gen geom=connectivity gfinput pseudo=read\\Title Card Required\\0,1\Al,1.504751,0.609712,0.001288\Al,-1.504145,-0.60945,-0. 000798\Br,3.29212,-0.796801,-0.000384\Br,-3.29174,0.797278,-0.00053\Cl ,1.74723,2.689127,-0.000045\Cl,-1.748932,-2.688931,0.001028\Cl,-0.0002 37,-0.000028,1.627466\Cl,0.000693,-0.001351,-1.626942\\Version=ES64L-G 09RevD.01\State=1-A\HF=-2352.4162982\RMSD=4.772e-09\RMSF=5.950e-05\Zer oPoint=0.0100182\Thermal=0.0225655\Dipole=0.0034972,0.0013636,0.000432 6\DipoleDeriv=2.2520908,0.0765843,-0.0002291,0.1230445,1.912558,0.0001 969,-0.0001262,0.000123,1.30361,2.2521673,0.0767866,0.000018,0.1227723 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-0.04456574,0.02276967,0.00925330,-0.04483861,-0.00209784,-0.00018705, 0.00089521,0.00208511,0.00018887,0.00089971,-0.00190808,-0.00161187,0. 00102161,0.00191142,0.00160833,0.00102341,0.00000549,-0.00001130,-0.02 067396,-0.00030853,-0.00004384,0.10623838\\0.00019828,0.00012442,0.000 08418,-0.00003796,-0.00000870,-0.00007116,-0.00005493,0.00000161,-0.00 002818,-0.00001464,0.00001630,0.00001200,-0.00002141,-0.00006254,-0.00 001076,-0.00000559,-0.00001779,0.00001107,-0.00001232,-0.00000590,0.00 003336,-0.00005143,-0.00004741,-0.00003050\\\@ THE ONLY TROUBLE WITH A SURE THING IS THE UNCERTAINTY. -- FROM A TEABAG (BELONGING TO W.H.?) Job cpu time: 0 days 0 hours 4 minutes 6.2 seconds. File lengths (MBytes): RWF= 25 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Fri May 18 11:36:56 2018.