Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/106858/Gau-23458.inp" -scrdir="/home/scan-user-1/run/106858/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 23459. 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 5-Mar-2015 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.9002564.cx1b/rwf ---------------------------------------------------------------------- # freq b3lyp/gen geom=connectivity pseudo=read gfinput integral=grid=u ltrafine ---------------------------------------------------------------------- 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; ------------------------- LL_isomer_3_OPT_frequency ------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 1.98461 -0.23886 -0.24227 Al -1.27395 0.5222 -0.19349 Cl 0.31239 0.0551 -1.7955 Cl 3.38755 1.30444 -0.41787 Cl 2.55925 -2.25096 -0.19924 Cl -1.8374 2.53424 -0.33625 Br 0.40975 0.24141 1.61499 Br -2.82143 -1.14459 -0.11798 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 1.984612 -0.238860 -0.242268 2 13 0 -1.273953 0.522203 -0.193486 3 17 0 0.312389 0.055103 -1.795501 4 17 0 3.387550 1.304436 -0.417872 5 17 0 2.559254 -2.250963 -0.199242 6 17 0 -1.837404 2.534242 -0.336252 7 35 0 0.409749 0.241409 1.614993 8 35 0 -2.821434 -1.144591 -0.117977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.346617 0.000000 3 Cl 2.301147 2.302415 0.000000 4 Cl 2.093044 4.732003 3.593788 0.000000 5 Cl 2.092994 4.731169 3.593659 3.657149 0.000000 6 Cl 4.723001 2.094316 3.591260 5.368354 6.499812 7 Br 2.481989 2.486824 3.416966 3.758971 3.758156 8 Br 4.892226 2.275654 3.751560 6.681254 5.493857 6 7 8 6 Cl 0.000000 7 Br 3.756879 0.000000 8 Br 3.814416 3.919786 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 1.984612 -0.238860 -0.242268 2 13 0 -1.273953 0.522203 -0.193486 3 17 0 0.312389 0.055103 -1.795501 4 17 0 3.387550 1.304436 -0.417872 5 17 0 2.559254 -2.250963 -0.199242 6 17 0 -1.837404 2.534242 -0.336252 7 35 0 0.409749 0.241409 1.614993 8 35 0 -2.821434 -1.144591 -0.117977 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5547578 0.2693293 0.2382958 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 17 No pseudopotential on this center. 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 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 5 0 S 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 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 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 790.9199094877 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4115. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.77D-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) = -2352.41110687 A.U. after 12 cycles NFock= 12 Conv=0.21D-08 -V/T= 2.0097 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 124 NBasis= 124 NAE= 54 NBE= 54 NFC= 0 NFV= 0 NROrb= 124 NOA= 54 NOB= 54 NVA= 70 NVB= 70 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4115. LDataN: DoStor=T MaxTD1= 6 Len= 172 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=31162680. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 1.40D-14 3.70D-09 XBig12= 9.44D+01 2.94D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 1.40D-14 3.70D-09 XBig12= 1.01D+01 6.93D-01. 24 vectors produced by pass 2 Test12= 1.40D-14 3.70D-09 XBig12= 1.43D-01 6.65D-02. 24 vectors produced by pass 3 Test12= 1.40D-14 3.70D-09 XBig12= 3.21D-03 1.15D-02. 24 vectors produced by pass 4 Test12= 1.40D-14 3.70D-09 XBig12= 5.33D-06 4.40D-04. 22 vectors produced by pass 5 Test12= 1.40D-14 3.70D-09 XBig12= 1.03D-08 1.60D-05. 5 vectors produced by pass 6 Test12= 1.40D-14 3.70D-09 XBig12= 1.34D-11 5.38D-07. 3 vectors produced by pass 7 Test12= 1.40D-14 3.70D-09 XBig12= 1.70D-14 1.49D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 150 with 27 vectors. Isotropic polarizability for W= 0.000000 106.05 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 -- -101.59202-101.53749-101.53707-101.53700 -56.16137 Alpha occ. eigenvalues -- -56.16106 -9.52770 -9.47125 -9.47083 -9.47078 Alpha occ. eigenvalues -- -7.28582 -7.28474 -7.28137 -7.23089 -7.23047 Alpha occ. eigenvalues -- -7.23041 -7.22620 -7.22600 -7.22579 -7.22572 Alpha occ. eigenvalues -- -7.22558 -7.22553 -4.25040 -4.24904 -2.80433 Alpha occ. eigenvalues -- -2.80357 -2.80322 -2.80233 -2.80173 -2.80028 Alpha occ. eigenvalues -- -0.90113 -0.84316 -0.83837 -0.83122 -0.82854 Alpha occ. eigenvalues -- -0.77973 -0.50591 -0.49665 -0.44597 -0.43211 Alpha occ. eigenvalues -- -0.42676 -0.40571 -0.39827 -0.39206 -0.38528 Alpha occ. eigenvalues -- -0.36602 -0.35884 -0.35619 -0.35051 -0.34866 Alpha occ. eigenvalues -- -0.34403 -0.33880 -0.32219 -0.31885 Alpha virt. eigenvalues -- -0.06704 -0.05428 -0.03093 0.01306 0.01829 Alpha virt. eigenvalues -- 0.02910 0.02975 0.04934 0.08647 0.11691 Alpha virt. eigenvalues -- 0.13434 0.14712 0.15640 0.17574 0.18224 Alpha virt. eigenvalues -- 0.20607 0.29652 0.32481 0.33238 0.33569 Alpha virt. eigenvalues -- 0.33703 0.34489 0.36730 0.39390 0.39695 Alpha virt. eigenvalues -- 0.43034 0.43556 0.44022 0.46702 0.47129 Alpha virt. eigenvalues -- 0.49451 0.50943 0.51704 0.53545 0.53896 Alpha virt. eigenvalues -- 0.56061 0.57060 0.58869 0.59648 0.60952 Alpha virt. eigenvalues -- 0.61453 0.62799 0.64020 0.64570 0.65281 Alpha virt. eigenvalues -- 0.66670 0.68810 0.74484 0.81033 0.82832 Alpha virt. eigenvalues -- 0.83895 0.85056 0.85181 0.85419 0.85529 Alpha virt. eigenvalues -- 0.85966 0.87227 0.91801 0.92483 0.93952 Alpha virt. eigenvalues -- 0.96251 0.97548 1.00922 1.05266 1.09490 Alpha virt. eigenvalues -- 1.23102 1.24794 1.27587 19.27225 19.58461 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.287761 -0.041215 0.196487 0.418357 0.417702 -0.004835 2 Al -0.041215 11.308722 0.191661 -0.004087 -0.004025 0.413489 3 Cl 0.196487 0.191661 16.896170 -0.018368 -0.018461 -0.018512 4 Cl 0.418357 -0.004087 -0.018368 16.823138 -0.017263 0.000043 5 Cl 0.417702 -0.004025 -0.018461 -0.017263 16.823020 -0.000002 6 Cl -0.004835 0.413489 -0.018512 0.000043 -0.000002 16.829506 7 Br 0.220448 0.216681 -0.048714 -0.017814 -0.017930 -0.017877 8 Br -0.002367 0.443705 -0.018388 -0.000002 0.000020 -0.017165 7 8 1 Al 0.220448 -0.002367 2 Al 0.216681 0.443705 3 Cl -0.048714 -0.018388 4 Cl -0.017814 -0.000002 5 Cl -0.017930 0.000020 6 Cl -0.017877 -0.017165 7 Br 6.802562 -0.017987 8 Br -0.017987 6.761959 Mulliken charges: 1 1 Al 0.507662 2 Al 0.475070 3 Cl -0.161876 4 Cl -0.184003 5 Cl -0.183061 6 Cl -0.184647 7 Br -0.119370 8 Br -0.149775 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.507662 2 Al 0.475070 3 Cl -0.161876 4 Cl -0.184003 5 Cl -0.183061 6 Cl -0.184647 7 Br -0.119370 8 Br -0.149775 APT charges: 1 1 Al 1.845474 2 Al 1.824275 3 Cl -0.721048 4 Cl -0.582248 5 Cl -0.578815 6 Cl -0.589932 7 Br -0.672898 8 Br -0.524808 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Al 1.845474 2 Al 1.824275 3 Cl -0.721048 4 Cl -0.582248 5 Cl -0.578815 6 Cl -0.589932 7 Br -0.672898 8 Br -0.524808 Electronic spatial extent (au): = 3151.0171 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1125 Y= 0.0660 Z= -0.0482 Tot= 0.1390 Quadrupole moment (field-independent basis, Debye-Ang): XX= -116.2140 YY= -114.3372 ZZ= -103.5501 XY= 0.2062 XZ= 0.3056 YZ= 0.5634 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.8469 YY= -2.9701 ZZ= 7.8170 XY= 0.2062 XZ= 0.3056 YZ= 0.5634 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -90.3606 YYY= -34.6296 ZZZ= 48.6297 XYY= -30.2122 XXY= -11.2670 XXZ= 21.1813 XZZ= -26.3835 YZZ= -10.2244 YYZ= 19.2236 XYZ= -0.1684 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3048.0550 YYYY= -1301.3042 ZZZZ= -635.8669 XXXY= 117.4496 XXXZ= 41.7653 YYYX= 138.7791 YYYZ= 17.5328 ZZZX= 32.4437 ZZZY= 18.7343 XXYY= -733.5198 XXZZ= -582.9939 YYZZ= -327.5380 XXYZ= 8.2187 YYXZ= 10.7757 ZZXY= 33.8306 N-N= 7.909199094877D+02 E-N=-7.165894851782D+03 KE= 2.329887837912D+03 Exact polarizability: 123.005 2.406 110.485 -0.789 -1.205 84.646 Approx polarizability: 152.555 8.964 156.846 -0.689 -1.666 122.598 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4115. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -1.8556 -1.6175 -0.0009 0.0010 0.0010 1.9286 Low frequencies --- 16.8020 55.9885 80.0424 Diagonal vibrational polarizability: 100.4254343 71.5910084 44.7267693 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 16.8011 55.9885 80.0424 Red. masses -- 42.7019 41.0489 42.8217 Frc consts -- 0.0071 0.0758 0.1616 IR Inten -- 0.3957 0.0379 0.1253 Atom AN X Y Z X Y Z X Y Z 1 13 0.06 0.03 0.00 0.01 0.01 -0.01 0.25 0.03 0.01 2 13 0.03 -0.07 -0.01 0.01 0.02 -0.14 -0.10 -0.15 0.03 3 17 -0.03 -0.38 0.02 0.09 0.11 -0.09 0.10 0.02 0.11 4 17 -0.30 0.35 -0.06 0.05 0.04 0.56 0.49 -0.17 0.12 5 17 0.52 0.16 0.05 -0.02 -0.01 -0.47 0.35 0.05 -0.06 6 17 0.37 0.02 -0.10 -0.01 -0.01 -0.52 -0.46 -0.25 0.06 7 35 -0.02 -0.26 0.01 -0.09 -0.08 -0.07 0.13 0.10 -0.09 8 35 -0.26 0.20 0.04 0.04 0.02 0.35 -0.39 0.10 -0.02 4 5 6 A A A Frequencies -- 92.2172 106.7765 109.6561 Red. masses -- 45.0602 36.5833 43.3492 Frc consts -- 0.2258 0.2457 0.3071 IR Inten -- 0.5538 0.0159 5.1434 Atom AN X Y Z X Y Z X Y Z 1 13 0.06 0.07 -0.02 0.06 0.35 -0.02 -0.02 -0.02 -0.14 2 13 -0.01 0.13 -0.13 0.02 -0.32 0.00 -0.04 -0.04 -0.27 3 17 0.15 0.46 -0.10 0.09 0.18 -0.06 0.00 -0.14 -0.31 4 17 0.18 -0.07 -0.33 0.27 0.17 -0.07 0.02 -0.01 0.37 5 17 0.08 0.09 0.49 -0.47 0.21 0.07 0.06 0.01 0.26 6 17 -0.25 0.07 -0.09 0.48 -0.20 -0.06 0.19 0.08 0.57 7 35 -0.16 -0.39 -0.12 0.04 -0.03 0.03 -0.10 0.11 -0.40 8 35 0.07 0.08 0.18 -0.23 -0.14 0.03 0.00 -0.07 0.14 7 8 9 A A A Frequencies -- 121.0789 148.8861 154.4059 Red. masses -- 41.4529 35.4214 36.7706 Frc consts -- 0.3580 0.4626 0.5165 IR Inten -- 7.6079 5.1634 6.2739 Atom AN X Y Z X Y Z X Y Z 1 13 -0.08 0.07 0.10 0.15 -0.01 0.39 -0.05 -0.33 0.05 2 13 -0.22 0.07 0.01 0.21 -0.14 -0.40 -0.03 -0.13 -0.02 3 17 -0.13 0.02 0.14 0.44 -0.13 -0.03 0.19 0.62 -0.03 4 17 0.35 -0.35 -0.21 -0.05 0.11 -0.28 -0.40 -0.06 -0.05 5 17 0.39 0.20 -0.25 -0.11 -0.10 -0.28 0.29 -0.27 0.03 6 17 0.34 0.24 0.02 -0.09 -0.20 0.26 0.22 -0.07 -0.04 7 35 -0.34 0.09 0.07 -0.23 0.07 0.07 0.05 0.16 0.00 8 35 0.02 -0.18 0.02 0.02 0.12 0.08 -0.16 -0.10 0.03 10 11 12 A A A Frequencies -- 185.7203 211.0517 257.3879 Red. masses -- 35.9647 33.3182 39.6666 Frc consts -- 0.7309 0.8744 1.5483 IR Inten -- 0.9010 21.1496 9.7017 Atom AN X Y Z X Y Z X Y Z 1 13 0.38 -0.06 0.25 0.23 -0.09 -0.53 -0.18 0.06 0.42 2 13 -0.31 0.21 -0.02 0.14 -0.07 0.63 0.13 -0.21 0.10 3 17 0.10 -0.05 0.47 0.15 0.00 0.14 -0.27 0.13 0.47 4 17 0.02 0.30 -0.08 0.06 0.17 -0.02 -0.11 -0.16 -0.01 5 17 -0.15 -0.26 -0.04 -0.01 -0.19 0.01 -0.02 0.18 -0.03 6 17 0.01 0.37 -0.03 0.05 -0.18 -0.01 0.13 -0.39 -0.03 7 35 0.05 -0.04 -0.22 -0.29 0.07 -0.08 0.00 -0.01 -0.33 8 35 -0.07 -0.17 0.00 0.05 0.07 -0.01 0.15 0.17 -0.03 13 14 15 A A A Frequencies -- 289.2931 384.4152 424.1135 Red. masses -- 34.0573 29.9468 30.3741 Frc consts -- 1.6793 2.6074 3.2190 IR Inten -- 47.6738 153.6903 274.1968 Atom AN X Y Z X Y Z X Y Z 1 13 -0.38 0.08 -0.07 0.05 0.02 0.59 0.15 -0.05 -0.13 2 13 -0.04 0.10 0.29 0.23 0.09 0.56 0.85 0.12 -0.16 3 17 0.64 -0.15 0.12 -0.07 -0.02 -0.47 -0.15 0.03 0.20 4 17 -0.22 -0.28 -0.01 0.04 0.04 -0.05 -0.09 -0.10 0.02 5 17 -0.08 0.34 -0.05 0.02 -0.06 -0.04 -0.04 0.14 0.01 6 17 -0.06 0.14 0.00 -0.04 0.10 -0.05 -0.09 0.19 -0.01 7 35 0.07 -0.03 -0.11 -0.02 -0.01 -0.10 -0.04 0.00 -0.01 8 35 -0.06 -0.06 0.01 -0.06 -0.06 -0.02 -0.14 -0.14 0.01 16 17 18 A A A Frequencies -- 492.9371 574.7408 614.7773 Red. masses -- 29.9245 29.4086 29.1083 Frc consts -- 4.2841 5.7236 6.4819 IR Inten -- 106.7590 121.7735 197.2215 Atom AN X Y Z X Y Z X Y Z 1 13 0.75 -0.17 0.01 0.03 -0.09 0.01 0.20 0.83 -0.05 2 13 -0.24 -0.07 0.05 -0.04 0.85 -0.05 0.00 0.09 -0.01 3 17 -0.05 0.01 -0.12 0.00 -0.02 -0.02 0.00 -0.01 0.00 4 17 -0.29 -0.29 0.03 0.01 0.02 0.00 -0.24 -0.27 0.03 5 17 -0.13 0.38 -0.01 -0.02 0.06 0.00 0.09 -0.35 0.01 6 17 0.01 -0.01 0.00 0.13 -0.48 0.03 0.01 -0.05 0.00 7 35 -0.01 0.01 0.03 0.00 0.00 0.01 0.00 -0.01 0.00 8 35 0.04 0.04 0.00 -0.06 -0.07 0.00 -0.01 -0.01 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 13 and mass 26.98154 Atom 2 has atomic number 13 and mass 26.98154 Atom 3 has atomic number 17 and mass 34.96885 Atom 4 has atomic number 17 and mass 34.96885 Atom 5 has atomic number 17 and mass 34.96885 Atom 6 has atomic number 17 and mass 34.96885 Atom 7 has atomic number 35 and mass 78.91834 Atom 8 has atomic number 35 and mass 78.91834 Molecular mass: 351.67517 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 3253.205556700.871107573.53275 X 0.99971 -0.02340 -0.00577 Y 0.02331 0.99962 -0.01501 Z 0.00612 0.01487 0.99987 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02662 0.01293 0.01144 Rotational constants (GHZ): 0.55476 0.26933 0.23830 Zero-point vibrational energy 25841.1 (Joules/Mol) 6.17616 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 24.17 80.55 115.16 132.68 153.63 (Kelvin) 157.77 174.21 214.21 222.16 267.21 303.66 370.32 416.23 553.09 610.20 709.23 826.92 884.53 Zero-point correction= 0.009842 (Hartree/Particle) Thermal correction to Energy= 0.022545 Thermal correction to Enthalpy= 0.023489 Thermal correction to Gibbs Free Energy= -0.034456 Sum of electronic and zero-point Energies= -2352.401265 Sum of electronic and thermal Energies= -2352.388562 Sum of electronic and thermal Enthalpies= -2352.387618 Sum of electronic and thermal Free Energies= -2352.445563 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.147 36.860 121.957 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 33.467 Vibrational 12.370 30.898 45.023 Vibration 1 0.593 1.986 6.980 Vibration 2 0.596 1.975 4.594 Vibration 3 0.600 1.963 3.890 Vibration 4 0.602 1.955 3.612 Vibration 5 0.606 1.944 3.327 Vibration 6 0.606 1.941 3.275 Vibration 7 0.609 1.932 3.083 Vibration 8 0.618 1.904 2.686 Vibration 9 0.620 1.898 2.617 Vibration 10 0.632 1.859 2.270 Vibration 11 0.643 1.824 2.035 Vibration 12 0.667 1.750 1.679 Vibration 13 0.686 1.694 1.478 Vibration 14 0.753 1.503 1.022 Vibration 15 0.786 1.418 0.878 Vibration 16 0.849 1.266 0.676 Vibration 17 0.931 1.086 0.495 Vibration 18 0.974 1.001 0.425 Q Log10(Q) Ln(Q) Total Bot 0.706023D+16 15.848819 36.493255 Total V=0 0.237669D+21 20.375973 46.917413 Vib (Bot) 0.592154D+01 0.772434 1.778596 Vib (Bot) 1 0.123306D+02 1.090985 2.512087 Vib (Bot) 2 0.368997D+01 0.567023 1.305618 Vib (Bot) 3 0.257291D+01 0.410425 0.945039 Vib (Bot) 4 0.222870D+01 0.348052 0.801420 Vib (Bot) 5 0.191943D+01 0.283172 0.652029 Vib (Bot) 6 0.186790D+01 0.271354 0.624815 Vib (Bot) 7 0.168738D+01 0.227213 0.523177 Vib (Bot) 8 0.136234D+01 0.134287 0.309206 Vib (Bot) 9 0.131153D+01 0.117777 0.271193 Vib (Bot) 10 0.107930D+01 0.033144 0.076317 Vib (Bot) 11 0.940682D+00 -0.026557 -0.061151 Vib (Bot) 12 0.755592D+00 -0.121713 -0.280254 Vib (Bot) 13 0.661291D+00 -0.179607 -0.413561 Vib (Bot) 14 0.468882D+00 -0.328936 -0.757404 Vib (Bot) 15 0.412710D+00 -0.384355 -0.885010 Vib (Bot) 16 0.335500D+00 -0.474307 -1.092133 Vib (Bot) 17 0.266527D+00 -0.574259 -1.322279 Vib (Bot) 18 0.239186D+00 -0.621264 -1.430514 Vib (V=0) 0.199337D+06 5.299589 12.202754 Vib (V=0) 1 0.128408D+02 1.108591 2.552625 Vib (V=0) 2 0.422369D+01 0.625692 1.440710 Vib (V=0) 3 0.312105D+01 0.494300 1.138168 Vib (V=0) 4 0.278410D+01 0.444685 1.023925 Vib (V=0) 5 0.248349D+01 0.395062 0.909663 Vib (V=0) 6 0.243366D+01 0.386261 0.889398 Vib (V=0) 7 0.225990D+01 0.354090 0.815321 Vib (V=0) 8 0.195120D+01 0.290302 0.668444 Vib (V=0) 9 0.190360D+01 0.279577 0.643749 Vib (V=0) 10 0.168949D+01 0.227757 0.524429 Vib (V=0) 11 0.156531D+01 0.194600 0.448083 Vib (V=0) 12 0.140605D+01 0.147999 0.340781 Vib (V=0) 13 0.132904D+01 0.123538 0.284456 Vib (V=0) 14 0.118546D+01 0.073886 0.170128 Vib (V=0) 15 0.114833D+01 0.060066 0.138307 Vib (V=0) 16 0.110213D+01 0.042233 0.097245 Vib (V=0) 17 0.106660D+01 0.028002 0.064477 Vib (V=0) 18 0.105427D+01 0.022950 0.052844 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.459957D+07 6.662717 15.341473 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000059079 -0.000002006 0.000049959 2 13 -0.000051008 0.000012348 0.000147264 3 17 0.000064203 -0.000014438 -0.000078414 4 17 0.000019444 -0.000007893 -0.000008744 5 17 0.000018331 -0.000003875 -0.000013939 6 17 -0.000035279 0.000001000 -0.000013526 7 35 -0.000029746 0.000003016 -0.000072591 8 35 -0.000045025 0.000011848 -0.000010010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000147264 RMS 0.000046472 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 --- 0.00048 0.00500 0.01060 0.01619 0.01626 Eigenvalues --- 0.01991 0.02353 0.02953 0.03583 0.05003 Eigenvalues --- 0.07041 0.11230 0.12338 0.17663 0.23746 Eigenvalues --- 0.28373 0.38263 0.42203 Angle between quadratic step and forces= 61.98 degrees. Linear search not attempted -- first point. TrRot= 0.000296 -0.000138 0.000038 0.000035 0.000005 0.000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 3.75037 0.00006 0.00000 0.00158 0.00190 3.75228 Y1 -0.45138 0.00000 0.00000 -0.00038 -0.00026 -0.45164 Z1 -0.45782 0.00005 0.00000 -0.00030 -0.00029 -0.45811 X2 -2.40742 -0.00005 0.00000 -0.00161 -0.00138 -2.40880 Y2 0.98682 0.00001 0.00000 0.00015 -0.00016 0.98666 Z2 -0.36564 0.00015 0.00000 0.00163 0.00168 -0.36395 X3 0.59033 0.00006 0.00000 0.00029 0.00056 0.59089 Y3 0.10413 -0.00001 0.00000 -0.00131 -0.00141 0.10272 Z3 -3.39301 -0.00008 0.00000 0.00073 0.00076 -3.39224 X4 6.40154 0.00002 0.00000 0.00142 0.00154 6.40308 Y4 2.46503 -0.00001 0.00000 -0.00018 0.00013 2.46516 Z4 -0.78966 -0.00001 0.00000 0.00019 0.00020 -0.78947 X5 4.83629 0.00002 0.00000 0.00388 0.00447 4.84076 Y5 -4.25370 0.00000 0.00000 0.00024 0.00044 -4.25326 Z5 -0.37651 -0.00001 0.00000 -0.00061 -0.00060 -0.37711 X6 -3.47219 -0.00004 0.00000 -0.00160 -0.00164 -3.47383 Y6 4.78902 0.00000 0.00000 0.00006 -0.00032 4.78870 Z6 -0.63542 -0.00001 0.00000 -0.00068 -0.00062 -0.63605 X7 0.77431 -0.00003 0.00000 -0.00070 -0.00042 0.77389 Y7 0.45620 0.00000 0.00000 -0.00137 -0.00145 0.45475 Z7 3.05189 -0.00007 0.00000 -0.00104 -0.00101 3.05088 X8 -5.33174 -0.00005 0.00000 -0.00549 -0.00504 -5.33678 Y8 -2.16296 0.00001 0.00000 0.00353 0.00302 -2.15995 Z8 -0.22294 -0.00001 0.00000 -0.00018 -0.00012 -0.22306 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 Thu Mar 5 09:51:39 2015.