Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/105500/Gau-2783.inp" -scrdir="/home/scan-user-1/run/105500/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 2784. 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 7-Feb-2015 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.8774250.cx1b/rwf ---------------------------------------------------------------------- # freq b3lyp/gen geom=connectivity gfinput integral=grid=ultrafine pse udo=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=-5,75=-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_freq -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 0. -1.73337 0. Al 0. 1.73337 0. Cl 1.82884 2.75223 0. Cl -1.82884 2.75223 0. Br 0. 0. 1.78665 Cl 0. 0. -1.78665 Br 2.08786 -2.89653 0. Cl -1.95682 -2.82353 0. 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 0.000000 -1.733369 0.000000 2 13 0 0.000000 1.733369 0.000000 3 17 0 1.828844 2.752234 0.000000 4 17 0 -1.828844 2.752234 0.000000 5 35 0 0.000000 0.000000 1.786647 6 17 0 0.000000 0.000000 -1.786647 7 35 0 2.087858 -2.896533 0.000000 8 17 0 -1.956821 -2.823531 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.466739 0.000000 3 Cl 4.844100 2.093503 0.000000 4 Cl 4.844100 2.093503 3.657688 0.000000 5 Br 2.489313 2.489313 3.756537 3.756537 0.000000 6 Cl 2.489313 2.489313 3.756537 3.756537 3.573294 7 Br 2.390000 5.078892 5.654702 6.873799 3.992638 8 Cl 2.240000 4.959283 6.739467 5.577233 3.872155 6 7 8 6 Cl 0.000000 7 Br 3.992638 0.000000 8 Cl 3.872155 4.045337 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 -1.305601 0.545410 -0.189899 2 13 0 2.070281 -0.242073 -0.229459 3 17 0 2.648159 -2.253260 -0.166679 4 17 0 3.476729 1.306236 -0.315491 5 35 0 0.418692 0.217834 1.575373 6 17 0 0.345988 0.085503 -1.994730 7 35 0 -2.911239 -1.222182 -0.091682 8 17 0 -1.923917 2.697333 -0.257071 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5226917 0.2539436 0.2228206 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 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 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 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 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 **** 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 762.2610579942 Hartrees. Warning! Br atom 5 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= 683 LenP2D= 4023. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 7.12D-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) = -2352.39394106 A.U. after 12 cycles NFock= 12 Conv=0.36D-08 -V/T= 2.0099 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= 683 LenP2D= 4023. 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= 1.14D+02 4.32D+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= 1.30D+01 8.59D-01. 24 vectors produced by pass 2 Test12= 1.40D-14 3.70D-09 XBig12= 1.97D-01 8.92D-02. 24 vectors produced by pass 3 Test12= 1.40D-14 3.70D-09 XBig12= 2.01D-03 1.07D-02. 24 vectors produced by pass 4 Test12= 1.40D-14 3.70D-09 XBig12= 4.68D-06 4.54D-04. 24 vectors produced by pass 5 Test12= 1.40D-14 3.70D-09 XBig12= 5.70D-09 1.45D-05. 7 vectors produced by pass 6 Test12= 1.40D-14 3.70D-09 XBig12= 6.64D-12 5.00D-07. 3 vectors produced by pass 7 Test12= 1.40D-14 3.70D-09 XBig12= 9.30D-15 1.52D-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 113.49 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 -- -101.58138-101.54320-101.54316-101.53676 -56.18495 Alpha occ. eigenvalues -- -56.17120 -9.51331 -9.47685 -9.47680 -9.46810 Alpha occ. eigenvalues -- -7.27153 -7.27099 -7.26716 -7.23659 -7.23653 Alpha occ. eigenvalues -- -7.23178 -7.23172 -7.23156 -7.23149 -7.22846 Alpha occ. eigenvalues -- -7.22296 -7.22280 -4.26813 -4.25775 -2.82246 Alpha occ. eigenvalues -- -2.82150 -2.81937 -2.81198 -2.81105 -2.80898 Alpha occ. eigenvalues -- -0.87199 -0.84825 -0.83894 -0.83654 -0.82135 Alpha occ. eigenvalues -- -0.77289 -0.49437 -0.48647 -0.43472 -0.42594 Alpha occ. eigenvalues -- -0.41911 -0.40153 -0.39300 -0.39185 -0.37927 Alpha occ. eigenvalues -- -0.36766 -0.36237 -0.35951 -0.35034 -0.34433 Alpha occ. eigenvalues -- -0.34144 -0.34013 -0.31907 -0.31670 Alpha virt. eigenvalues -- -0.10389 -0.07712 -0.04527 -0.00638 0.00933 Alpha virt. eigenvalues -- 0.01027 0.01259 0.03874 0.08503 0.11823 Alpha virt. eigenvalues -- 0.12902 0.14722 0.15142 0.17115 0.17685 Alpha virt. eigenvalues -- 0.20744 0.30699 0.32184 0.32802 0.33116 Alpha virt. eigenvalues -- 0.34561 0.34864 0.37823 0.39943 0.41225 Alpha virt. eigenvalues -- 0.42397 0.43905 0.44103 0.46728 0.48086 Alpha virt. eigenvalues -- 0.49840 0.50282 0.51257 0.52612 0.52781 Alpha virt. eigenvalues -- 0.54173 0.55750 0.57990 0.58519 0.59458 Alpha virt. eigenvalues -- 0.60547 0.61660 0.62498 0.64139 0.64836 Alpha virt. eigenvalues -- 0.65347 0.69380 0.73985 0.82184 0.82949 Alpha virt. eigenvalues -- 0.83406 0.84497 0.84692 0.84823 0.85587 Alpha virt. eigenvalues -- 0.86036 0.86142 0.90912 0.90987 0.91719 Alpha virt. eigenvalues -- 0.92459 0.95816 0.99521 0.99621 1.03414 Alpha virt. eigenvalues -- 1.16591 1.21232 1.27022 19.10005 19.50545 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.283904 -0.035058 -0.003132 -0.003095 0.210465 0.161152 2 Al -0.035058 11.273043 0.413412 0.413917 0.211241 0.165389 3 Cl -0.003132 0.413412 16.812493 -0.017202 -0.017764 -0.013736 4 Cl -0.003095 0.413917 -0.017202 16.812305 -0.017716 -0.013706 5 Br 0.210465 0.211241 -0.017764 -0.017716 6.790351 -0.036263 6 Cl 0.161152 0.165389 -0.013736 -0.013706 -0.036263 17.048689 7 Br 0.399128 -0.002879 0.000018 -0.000001 -0.016073 -0.012022 8 Cl 0.360745 -0.003977 -0.000001 0.000026 -0.014348 -0.011115 7 8 1 Al 0.399128 0.360745 2 Al -0.002879 -0.003977 3 Cl 0.000018 -0.000001 4 Cl -0.000001 0.000026 5 Br -0.016073 -0.014348 6 Cl -0.012022 -0.011115 7 Br 6.831233 -0.011801 8 Cl -0.011801 16.936773 Mulliken charges: 1 1 Al 0.625891 2 Al 0.564913 3 Cl -0.174088 4 Cl -0.174529 5 Br -0.109892 6 Cl -0.288389 7 Br -0.187602 8 Cl -0.256303 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.625891 2 Al 0.564913 3 Cl -0.174088 4 Cl -0.174529 5 Br -0.109892 6 Cl -0.288389 7 Br -0.187602 8 Cl -0.256303 APT charges: 1 1 Al 1.824352 2 Al 1.859286 3 Cl -0.572241 4 Cl -0.575365 5 Br -0.675201 6 Cl -0.756724 7 Br -0.513671 8 Cl -0.590436 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Al 1.824352 2 Al 1.859286 3 Cl -0.572241 4 Cl -0.575365 5 Br -0.675201 6 Cl -0.756724 7 Br -0.513671 8 Cl -0.590436 Electronic spatial extent (au): = 3365.5340 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7410 Y= -0.2366 Z= 0.5846 Tot= 0.9730 Quadrupole moment (field-independent basis, Debye-Ang): XX= -116.3775 YY= -116.0550 ZZ= -105.1682 XY= 0.6361 XZ= 0.2966 YZ= 0.5257 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8439 YY= -3.5214 ZZ= 7.3654 XY= 0.6361 XZ= 0.2966 YZ= 0.5257 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -84.7975 YYY= -44.2843 ZZZ= 54.0255 XYY= -26.1210 XXY= -14.0819 XXZ= 19.9228 XZZ= -26.3330 YZZ= -11.8060 YYZ= 19.8295 XYZ= -0.0347 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3244.0852 YYYY= -1399.5136 ZZZZ= -680.4750 XXXY= 133.8496 XXXZ= 35.1605 YYYX= 158.1550 YYYZ= 16.8083 ZZZX= 31.4977 ZZZY= 16.9980 XXYY= -783.9534 XXZZ= -620.2515 YYZZ= -350.2732 XXYZ= 7.0444 YYXZ= 9.2944 ZZXY= 37.6297 N-N= 7.622610579942D+02 E-N=-7.108046280826D+03 KE= 2.329373977529D+03 Exact polarizability: 132.743 2.262 118.934 -0.845 -1.144 88.805 Approx polarizability: 165.448 10.105 172.041 -0.798 -1.749 130.617 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 683 LenP2D= 4023. 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 --- 0.0018 0.0021 0.0024 22.5060 28.7684 37.5278 Low frequencies --- 51.4674 68.9082 77.9362 Diagonal vibrational polarizability: 181.6477683 50.7968218 48.4245255 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 -- 43.1004 64.9501 77.4575 Red. masses -- 45.2577 40.0911 42.9693 Frc consts -- 0.0495 0.0996 0.1519 IR Inten -- 0.3024 0.1410 1.0792 Atom AN X Y Z X Y Z X Y Z 1 13 0.03 -0.03 -0.03 0.00 0.02 0.16 -0.18 -0.10 0.13 2 13 0.08 0.00 0.01 -0.05 -0.03 -0.02 0.23 0.03 -0.11 3 17 0.60 0.15 0.12 -0.02 0.00 0.50 0.31 0.05 0.07 4 17 -0.30 0.34 -0.10 -0.09 -0.02 -0.62 0.50 -0.19 0.12 5 35 -0.03 -0.33 -0.02 0.07 0.04 0.10 0.11 0.14 -0.16 6 17 0.01 -0.27 0.00 -0.05 -0.06 0.09 0.18 -0.02 0.03 7 35 -0.26 0.23 0.06 0.02 -0.01 -0.32 -0.38 0.03 -0.03 8 17 0.25 0.03 -0.10 0.01 0.03 0.44 -0.40 -0.17 0.20 4 5 6 A A A Frequencies -- 95.3607 98.9836 107.4123 Red. masses -- 45.1704 32.8834 36.7212 Frc consts -- 0.2420 0.1898 0.2496 IR Inten -- 4.1147 15.3361 0.1220 Atom AN X Y Z X Y Z X Y Z 1 13 0.08 -0.20 -0.05 0.03 -0.02 -0.35 -0.07 0.28 -0.06 2 13 0.02 -0.04 0.28 0.17 0.08 0.50 -0.04 -0.35 0.10 3 17 0.06 -0.05 -0.48 0.10 0.06 0.00 0.51 -0.21 -0.08 4 17 -0.14 0.09 0.10 0.32 -0.11 -0.28 -0.20 -0.23 0.10 5 35 0.19 0.31 0.22 -0.01 -0.14 0.09 -0.06 0.09 -0.07 6 17 -0.30 -0.36 0.20 -0.40 0.34 0.15 -0.22 -0.14 0.04 7 35 -0.17 -0.02 -0.22 -0.02 0.00 0.01 0.23 0.09 -0.03 8 17 0.24 -0.15 0.00 -0.10 -0.02 -0.21 -0.39 0.23 0.12 7 8 9 A A A Frequencies -- 121.8340 129.1947 154.8166 Red. masses -- 39.6370 42.5453 38.3899 Frc consts -- 0.3466 0.4184 0.5421 IR Inten -- 4.0126 14.8059 3.8374 Atom AN X Y Z X Y Z X Y Z 1 13 -0.02 -0.07 -0.31 0.16 -0.06 -0.22 -0.07 -0.02 0.09 2 13 0.05 0.04 0.14 0.17 -0.10 0.15 -0.08 -0.29 -0.07 3 17 0.04 0.06 0.25 -0.31 -0.23 0.26 0.26 -0.23 0.11 4 17 0.07 0.02 0.24 -0.27 0.30 0.22 -0.35 -0.09 0.00 5 35 -0.06 0.09 -0.30 0.38 -0.08 -0.13 0.13 0.12 0.01 6 17 -0.40 -0.03 -0.24 -0.14 0.06 -0.12 0.09 0.66 0.01 7 35 -0.02 -0.15 0.06 0.00 0.18 -0.01 -0.18 -0.19 0.02 8 17 0.45 0.11 0.42 -0.38 -0.22 0.01 0.21 0.05 -0.19 10 11 12 A A A Frequencies -- 157.2755 177.1718 210.3970 Red. masses -- 36.4482 36.3423 40.5258 Frc consts -- 0.5312 0.6721 1.0570 IR Inten -- 8.1055 2.1035 1.9008 Atom AN X Y Z X Y Z X Y Z 1 13 0.18 -0.16 -0.35 0.21 -0.22 -0.05 -0.07 0.18 -0.26 2 13 0.17 -0.13 0.35 -0.36 0.03 -0.20 0.06 0.01 0.15 3 17 0.00 -0.21 -0.18 0.18 0.23 0.09 0.00 -0.01 -0.03 4 17 -0.13 0.10 -0.25 -0.02 -0.31 0.09 0.04 0.02 -0.02 5 35 -0.24 0.13 -0.03 -0.02 0.05 0.19 0.11 -0.03 0.30 6 17 0.46 0.09 -0.06 -0.16 0.14 -0.45 0.17 -0.14 -0.68 7 35 -0.02 0.09 0.11 0.07 0.19 0.00 -0.13 -0.16 0.03 8 17 -0.01 -0.26 0.31 0.01 -0.46 0.03 -0.16 0.43 0.06 13 14 15 A A A Frequencies -- 243.9967 320.2450 359.4379 Red. masses -- 33.9090 29.5482 29.4979 Frc consts -- 1.1894 1.7854 2.2454 IR Inten -- 56.5932 180.3874 221.8152 Atom AN X Y Z X Y Z X Y Z 1 13 0.01 -0.03 0.34 -0.47 0.02 0.53 0.80 0.03 0.43 2 13 0.52 -0.13 -0.27 -0.03 0.03 0.57 0.04 0.00 0.24 3 17 0.04 -0.38 0.04 -0.01 0.03 -0.07 -0.03 0.12 -0.03 4 17 0.20 0.33 0.01 -0.03 -0.03 -0.06 -0.07 -0.10 -0.02 5 35 -0.20 0.05 0.13 0.04 -0.01 -0.12 -0.06 0.00 -0.12 6 17 -0.30 0.07 -0.24 0.05 0.00 -0.30 -0.06 -0.01 -0.10 7 35 0.03 0.03 -0.03 0.08 0.06 -0.03 -0.10 -0.08 -0.01 8 17 0.04 -0.09 -0.07 0.10 -0.15 -0.08 -0.12 0.14 -0.05 16 17 18 A A A Frequencies -- 424.3681 476.9152 615.7420 Red. masses -- 29.1741 30.3594 29.0832 Frc consts -- 3.0955 4.0684 6.4967 IR Inten -- 152.6065 125.1302 171.9109 Atom AN X Y Z X Y Z X Y Z 1 13 0.08 0.89 -0.06 -0.14 0.06 -0.04 0.01 0.02 0.00 2 13 -0.04 -0.01 0.00 0.72 -0.17 -0.10 0.19 0.84 -0.03 3 17 0.00 -0.02 0.00 -0.14 0.43 -0.01 0.09 -0.35 0.01 4 17 0.04 0.03 0.00 -0.32 -0.32 0.02 -0.24 -0.27 0.02 5 35 0.00 -0.01 0.01 -0.01 0.01 0.03 0.00 -0.01 0.00 6 17 -0.01 -0.04 0.01 -0.01 0.00 0.01 0.00 -0.02 0.00 7 35 -0.07 -0.09 0.00 0.01 0.01 0.00 0.00 0.00 0.00 8 17 0.10 -0.42 0.02 0.02 -0.04 0.00 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 35 and mass 78.91834 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 -- 3452.783687106.858168099.52578 X 0.99970 -0.02416 -0.00505 Y 0.02410 0.99964 -0.01154 Z 0.00533 0.01142 0.99992 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02509 0.01219 0.01069 Rotational constants (GHZ): 0.52269 0.25394 0.22282 Zero-point vibrational energy 23199.5 (Joules/Mol) 5.54482 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 62.01 93.45 111.44 137.20 142.42 (Kelvin) 154.54 175.29 185.88 222.75 226.28 254.91 302.71 351.06 460.76 517.15 610.57 686.17 885.91 Zero-point correction= 0.008836 (Hartree/Particle) Thermal correction to Energy= 0.022004 Thermal correction to Enthalpy= 0.022948 Thermal correction to Gibbs Free Energy= -0.035336 Sum of electronic and zero-point Energies= -2352.385105 Sum of electronic and thermal Energies= -2352.371937 Sum of electronic and thermal Enthalpies= -2352.370993 Sum of electronic and thermal Free Energies= -2352.429277 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 13.808 37.745 122.669 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 33.652 Vibrational 12.030 31.784 45.551 Vibration 1 0.595 1.980 5.111 Vibration 2 0.597 1.971 4.301 Vibration 3 0.599 1.964 3.954 Vibration 4 0.603 1.953 3.547 Vibration 5 0.604 1.950 3.474 Vibration 6 0.606 1.943 3.315 Vibration 7 0.609 1.931 3.071 Vibration 8 0.612 1.924 2.958 Vibration 9 0.620 1.897 2.612 Vibration 10 0.621 1.895 2.582 Vibration 11 0.628 1.870 2.358 Vibration 12 0.643 1.825 2.040 Vibration 13 0.659 1.773 1.774 Vibration 14 0.706 1.635 1.309 Vibration 15 0.734 1.556 1.125 Vibration 16 0.786 1.417 0.877 Vibration 17 0.833 1.301 0.718 Vibration 18 0.975 0.999 0.423 Q Log10(Q) Ln(Q) Total Bot 0.179148D+17 16.253213 37.424406 Total V=0 0.207774D+21 20.317591 46.782981 Vib (Bot) 0.136945D+02 1.136546 2.616993 Vib (Bot) 1 0.479930D+01 0.681178 1.568470 Vib (Bot) 2 0.317750D+01 0.502086 1.156095 Vib (Bot) 3 0.265983D+01 0.424853 0.978261 Vib (Bot) 4 0.215401D+01 0.333247 0.767330 Vib (Bot) 5 0.207376D+01 0.316758 0.729361 Vib (Bot) 6 0.190782D+01 0.280537 0.645960 Vib (Bot) 7 0.167663D+01 0.224436 0.516783 Vib (Bot) 8 0.157829D+01 0.198186 0.456341 Vib (Bot) 9 0.130789D+01 0.116571 0.268414 Vib (Bot) 10 0.128649D+01 0.109407 0.251919 Vib (Bot) 11 0.113475D+01 0.054899 0.126411 Vib (Bot) 12 0.943857D+00 -0.025094 -0.057781 Vib (Bot) 13 0.802147D+00 -0.095746 -0.220463 Vib (Bot) 14 0.586910D+00 -0.231428 -0.532884 Vib (Bot) 15 0.510128D+00 -0.292321 -0.673094 Vib (Bot) 16 0.412382D+00 -0.384701 -0.885806 Vib (Bot) 17 0.351611D+00 -0.453938 -1.045231 Vib (Bot) 18 0.238570D+00 -0.622385 -1.433093 Vib (V=0) 0.158827D+06 5.200923 11.975568 Vib (V=0) 1 0.532528D+01 0.726342 1.672464 Vib (V=0) 2 0.371660D+01 0.570146 1.312809 Vib (V=0) 3 0.320641D+01 0.506020 1.165153 Vib (V=0) 4 0.271128D+01 0.433174 0.997420 Vib (V=0) 5 0.263318D+01 0.420481 0.968193 Vib (V=0) 6 0.247225D+01 0.393092 0.905128 Vib (V=0) 7 0.224959D+01 0.352104 0.810749 Vib (V=0) 8 0.215559D+01 0.333567 0.768066 Vib (V=0) 9 0.190020D+01 0.278800 0.641961 Vib (V=0) 10 0.188024D+01 0.274213 0.631399 Vib (V=0) 11 0.174002D+01 0.240555 0.553897 Vib (V=0) 12 0.156811D+01 0.195377 0.449873 Vib (V=0) 13 0.144522D+01 0.159934 0.368261 Vib (V=0) 14 0.127101D+01 0.104151 0.239815 Vib (V=0) 15 0.121430D+01 0.084327 0.194171 Vib (V=0) 16 0.114812D+01 0.059987 0.138125 Vib (V=0) 17 0.111125D+01 0.045813 0.105488 Vib (V=0) 18 0.105400D+01 0.022840 0.052592 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.504661D+07 6.703000 15.434227 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.009092966 -0.014091275 -0.012773191 2 13 -0.000054167 -0.009144706 -0.012634257 3 17 -0.001170881 -0.001658602 -0.000625530 4 17 0.001195585 -0.001644475 -0.000627384 5 35 -0.000391665 -0.001746308 -0.004302154 6 17 -0.000279924 -0.001580840 0.031982505 7 35 -0.021927622 0.011905645 -0.000547286 8 17 0.031721641 0.017960561 -0.000472703 ------------------------------------------------------------------- Cartesian Forces: Max 0.031982505 RMS 0.012409331 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 --- 0.00375 0.00783 0.00960 0.01180 0.01707 Eigenvalues --- 0.01794 0.02299 0.02646 0.03558 0.03894 Eigenvalues --- 0.04660 0.07771 0.08966 0.12992 0.16225 Eigenvalues --- 0.21157 0.26748 0.42275 Quadratic step=9.766D-01 exceeds max=3.000D-01 adjusted using Lamda=-1.083D-01. Angle between NR and scaled steps= 32.04 degrees. Angle between quadratic step and forces= 13.42 degrees. Linear search not attempted -- first point. TrRot= 0.006622 -0.000531 0.003723 -1.083464 -0.000359 1.084429 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 -0.00909 0.00000 -0.03376 -0.02395 -0.02395 Y1 -3.27559 -0.01409 0.00000 -0.02359 -0.02417 -3.29976 Z1 0.00000 -0.01277 0.00000 -0.05083 -0.04606 -0.04606 X2 0.00000 -0.00005 0.00000 -0.00376 -0.00023 -0.00023 Y2 3.27559 -0.00914 0.00000 -0.05812 -0.05868 3.21691 Z2 0.00000 -0.01263 0.00000 -0.05945 -0.05675 -0.05675 X3 3.45601 -0.00117 0.00000 -0.01489 -0.01327 3.44275 Y3 5.20097 -0.00166 0.00000 -0.02109 -0.01831 5.18266 Z3 0.00000 -0.00063 0.00000 -0.01483 -0.01218 -0.01218 X4 -3.45601 0.00120 0.00000 0.01133 0.01295 -3.44306 Y4 5.20097 -0.00164 0.00000 -0.01294 -0.01680 5.18417 Z4 0.00000 -0.00063 0.00000 -0.01344 -0.01194 -0.01194 X5 0.00000 -0.00039 0.00000 -0.00860 -0.00252 -0.00252 Y5 0.00000 -0.00175 0.00000 -0.01717 -0.01665 -0.01665 Z5 3.37627 -0.00430 0.00000 -0.02770 -0.02398 3.35230 X6 0.00000 -0.00028 0.00000 -0.01233 -0.00516 -0.00516 Y6 0.00000 -0.00158 0.00000 -0.00864 -0.01020 -0.01020 Z6 -3.37627 0.03198 0.00000 0.17288 0.17660 -3.19967 X7 3.94548 -0.02193 0.00000 -0.12722 -0.11537 3.83011 Y7 -5.47365 0.01191 0.00000 0.05716 0.06031 -5.41335 Z7 0.00000 -0.00055 0.00000 -0.01724 -0.01116 -0.01116 X8 -3.69786 0.03172 0.00000 0.13585 0.14754 -3.55032 Y8 -5.33570 0.01796 0.00000 0.08846 0.08449 -5.25121 Z8 0.00000 -0.00047 0.00000 -0.01933 -0.01454 -0.01454 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 25 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Sat Feb 7 18:31:47 2015.