Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/101095/Gau-23369.inp" -scrdir="/home/scan-user-1/run/101095/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 23370. 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 20-Oct-2014 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.8131006.cx1b/rwf ------------------------------------------------------ # freq b3lyp/gen geom=connectivity pseudo=read gfinput ------------------------------------------------------ 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,71=2,74=-5,140=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 Isomer 2 (1 Bridging Bromide) Frequency ------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al -1.98571 -0.23831 -0.24185 Al 1.27485 0.52191 -0.19307 Br -0.4094 0.24232 1.61446 Cl -2.56203 -2.2498 -0.19891 Cl -3.38877 1.30471 -0.41781 Cl 1.84102 2.53302 -0.33724 Cl -0.31304 0.05493 -1.79471 Br 2.82166 -1.14562 -0.11785 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 -1.985709 -0.238311 -0.241853 2 13 0 1.274853 0.521909 -0.193073 3 35 0 -0.409400 0.242320 1.614458 4 17 0 -2.562027 -2.249802 -0.198909 5 17 0 -3.388765 1.304714 -0.417806 6 17 0 1.841015 2.533017 -0.337238 7 17 0 -0.313040 0.054934 -1.794705 8 35 0 2.821658 -1.145619 -0.117852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.348370 0.000000 3 Br 2.482266 2.486372 0.000000 4 Cl 2.092865 4.733293 3.759358 0.000000 5 Cl 2.092953 4.734197 3.759707 3.655953 0.000000 6 Cl 4.725799 2.094249 3.757762 6.502405 5.372692 7 Cl 2.301122 2.303192 3.415668 3.593928 3.594146 8 Br 4.893808 2.275723 3.920078 5.496349 6.683073 6 7 8 6 Cl 0.000000 7 Cl 3.592361 0.000000 8 Br 3.813418 3.752265 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 -1.985709 -0.238311 -0.241853 2 13 0 1.274853 0.521909 -0.193073 3 35 0 -0.409400 0.242320 1.614458 4 17 0 -2.562027 -2.249802 -0.198909 5 17 0 -3.388765 1.304714 -0.417806 6 17 0 1.841015 2.533017 -0.337238 7 17 0 -0.313040 0.054934 -1.794705 8 35 0 2.821658 -1.145619 -0.117852 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5550024 0.2691446 0.2381443 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 17 No pseudopotential on this center. 5 17 No pseudopotential on this center. 6 17 No pseudopotential on this center. 7 17 No pseudopotential on this center. 8 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 3 0 S 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 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 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 8 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 790.8054756274 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4115. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.79D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=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) = -2352.41109944 A.U. after 12 cycles NFock= 12 Conv=0.68D-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=31161980. 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 2.95D+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 6.94D-01. 24 vectors produced by pass 2 Test12= 1.40D-14 3.70D-09 XBig12= 1.44D-01 6.65D-02. 24 vectors produced by pass 3 Test12= 1.40D-14 3.70D-09 XBig12= 3.23D-03 1.16D-02. 24 vectors produced by pass 4 Test12= 1.40D-14 3.70D-09 XBig12= 5.38D-06 4.36D-04. 22 vectors produced by pass 5 Test12= 1.40D-14 3.70D-09 XBig12= 1.03D-08 1.63D-05. 5 vectors produced by pass 6 Test12= 1.40D-14 3.70D-09 XBig12= 1.43D-11 5.64D-07. 3 vectors produced by pass 7 Test12= 1.40D-14 3.70D-09 XBig12= 1.90D-14 1.82D-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 106.03 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 -- -101.59196-101.53751-101.53706-101.53700 -56.16139 Alpha occ. eigenvalues -- -56.16106 -9.52764 -9.47128 -9.47083 -9.47078 Alpha occ. eigenvalues -- -7.28576 -7.28467 -7.28130 -7.23092 -7.23046 Alpha occ. eigenvalues -- -7.23042 -7.22623 -7.22602 -7.22578 -7.22573 Alpha occ. eigenvalues -- -7.22558 -7.22553 -4.25041 -4.24903 -2.80434 Alpha occ. eigenvalues -- -2.80359 -2.80321 -2.80232 -2.80175 -2.80027 Alpha occ. eigenvalues -- -0.90105 -0.84317 -0.83840 -0.83122 -0.82859 Alpha occ. eigenvalues -- -0.77970 -0.50591 -0.49657 -0.44597 -0.43212 Alpha occ. eigenvalues -- -0.42672 -0.40577 -0.39826 -0.39198 -0.38526 Alpha occ. eigenvalues -- -0.36604 -0.35885 -0.35622 -0.35053 -0.34868 Alpha occ. eigenvalues -- -0.34405 -0.33880 -0.32218 -0.31882 Alpha virt. eigenvalues -- -0.06710 -0.05431 -0.03100 0.01314 0.01846 Alpha virt. eigenvalues -- 0.02907 0.02973 0.04918 0.08646 0.11696 Alpha virt. eigenvalues -- 0.13434 0.14708 0.15640 0.17580 0.18226 Alpha virt. eigenvalues -- 0.20598 0.29666 0.32481 0.33238 0.33572 Alpha virt. eigenvalues -- 0.33705 0.34490 0.36737 0.39389 0.39704 Alpha virt. eigenvalues -- 0.43017 0.43557 0.44023 0.46708 0.47135 Alpha virt. eigenvalues -- 0.49448 0.50943 0.51697 0.53547 0.53894 Alpha virt. eigenvalues -- 0.56051 0.57061 0.58872 0.59652 0.60950 Alpha virt. eigenvalues -- 0.61464 0.62795 0.64017 0.64571 0.65288 Alpha virt. eigenvalues -- 0.66664 0.68782 0.74486 0.81034 0.82832 Alpha virt. eigenvalues -- 0.83894 0.85056 0.85180 0.85417 0.85526 Alpha virt. eigenvalues -- 0.85962 0.87229 0.91796 0.92492 0.93952 Alpha virt. eigenvalues -- 0.96244 0.97547 1.00937 1.05255 1.09481 Alpha virt. eigenvalues -- 1.23096 1.24791 1.27604 19.27178 19.58439 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.287548 -0.041162 0.220294 0.417768 0.418387 -0.004826 2 Al -0.041162 11.308451 0.216792 -0.004022 -0.004089 0.413515 3 Br 0.220294 0.216792 6.802687 -0.017867 -0.017773 -0.017827 4 Cl 0.417768 -0.004022 -0.017867 16.822825 -0.017323 -0.000002 5 Cl 0.418387 -0.004089 -0.017773 -0.017323 16.823062 0.000043 6 Cl -0.004826 0.413515 -0.017827 -0.000002 0.000043 16.829319 7 Cl 0.196572 0.191435 -0.048850 -0.018448 -0.018349 -0.018463 8 Br -0.002379 0.443698 -0.017973 0.000021 -0.000002 -0.017215 7 8 1 Al 0.196572 -0.002379 2 Al 0.191435 0.443698 3 Br -0.048850 -0.017973 4 Cl -0.018448 0.000021 5 Cl -0.018349 -0.000002 6 Cl -0.018463 -0.017215 7 Cl 16.896860 -0.018361 8 Br -0.018361 6.762061 Mulliken charges: 1 1 Al 0.507797 2 Al 0.475381 3 Br -0.119483 4 Cl -0.182951 5 Cl -0.183955 6 Cl -0.184544 7 Cl -0.162396 8 Br -0.149849 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.507797 2 Al 0.475381 3 Br -0.119483 4 Cl -0.182951 5 Cl -0.183955 6 Cl -0.184544 7 Cl -0.162396 8 Br -0.149849 APT charges: 1 1 Al 1.845892 2 Al 1.824403 3 Br -0.673126 4 Cl -0.578790 5 Cl -0.582324 6 Cl -0.589962 7 Cl -0.721320 8 Br -0.524774 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Al 1.845892 2 Al 1.824403 3 Br -0.673126 4 Cl -0.578790 5 Cl -0.582324 6 Cl -0.589962 7 Cl -0.721320 8 Br -0.524774 Electronic spatial extent (au): = 3152.7425 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1132 Y= 0.0681 Z= -0.0432 Tot= 0.1390 Quadrupole moment (field-independent basis, Debye-Ang): XX= -116.2316 YY= -114.3284 ZZ= -103.5576 XY= -0.2060 XZ= -0.3052 YZ= 0.5656 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.8591 YY= -2.9558 ZZ= 7.8149 XY= -0.2060 XZ= -0.3052 YZ= 0.5656 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 90.3911 YYY= -34.6269 ZZZ= 48.6285 XYY= 30.2125 XXY= -11.2654 XXZ= 21.1894 XZZ= 26.3881 YZZ= -10.2267 YYZ= 19.2155 XYZ= 0.1728 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3051.6473 YYYY= -1300.6541 ZZZZ= -635.6042 XXXY= -117.5600 XXXZ= -41.7162 YYYX= -138.8108 YYYZ= 17.5767 ZZZX= -32.4127 ZZZY= 18.7797 XXYY= -733.9827 XXZZ= -583.4757 YYZZ= -327.3757 XXYZ= 8.2491 YYXZ= -10.7539 ZZXY= -33.8691 N-N= 7.908054756274D+02 E-N=-7.165666245666D+03 KE= 2.329887597129D+03 Exact polarizability: 123.039 -2.382 110.450 0.784 -1.205 84.613 Approx polarizability: 152.624 -8.917 156.811 0.690 -1.666 122.540 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 --- -2.4966 -0.0041 -0.0032 -0.0030 0.2773 3.0910 Low frequencies --- 17.1118 55.9235 80.0656 Diagonal vibrational polarizability: 100.3169084 70.5347362 44.6902840 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 17.1081 55.9233 80.0655 Red. masses -- 42.7338 41.0620 42.8225 Frc consts -- 0.0074 0.0757 0.1617 IR Inten -- 0.3972 0.0392 0.1262 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 -0.02 0.01 -0.02 0.14 -0.10 0.15 -0.03 3 35 0.02 -0.26 0.01 -0.09 0.08 0.07 0.13 -0.10 0.09 4 17 -0.52 0.17 0.04 -0.02 0.01 0.47 0.35 -0.05 0.06 5 17 0.30 0.35 -0.05 0.05 -0.03 -0.56 0.49 0.17 -0.12 6 17 -0.37 0.02 -0.10 -0.01 0.01 0.52 -0.46 0.25 -0.06 7 17 0.03 -0.38 0.02 0.09 -0.11 0.09 0.10 -0.02 -0.11 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 -- 92.1886 106.8349 109.6076 Red. masses -- 44.9923 36.5735 43.3374 Frc consts -- 0.2253 0.2459 0.3068 IR Inten -- 0.5437 0.0146 5.1540 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 -0.03 0.04 0.27 3 35 -0.16 0.39 0.11 -0.04 -0.03 0.03 -0.10 -0.11 0.40 4 17 0.08 -0.09 -0.49 0.47 0.21 0.07 0.06 -0.01 -0.26 5 17 0.18 0.07 0.33 -0.27 0.17 -0.07 0.02 0.01 -0.37 6 17 -0.25 -0.07 0.09 -0.48 -0.20 -0.06 0.19 -0.08 -0.57 7 17 0.15 -0.46 0.10 -0.09 0.18 -0.06 0.00 0.14 0.31 8 35 0.07 -0.08 -0.18 0.23 -0.14 0.03 0.00 0.06 -0.14 7 8 9 A A A Frequencies -- 121.1651 148.9188 154.2895 Red. masses -- 41.4821 35.4364 36.7727 Frc consts -- 0.3588 0.4630 0.5158 IR Inten -- 7.5404 5.1533 6.2854 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 35 0.34 0.09 0.07 0.23 0.07 0.07 0.05 -0.16 0.00 4 17 -0.39 0.20 -0.25 0.11 -0.10 -0.28 0.29 0.27 -0.03 5 17 -0.35 -0.36 -0.21 0.05 0.11 -0.28 -0.40 0.06 0.05 6 17 -0.34 0.24 0.02 0.09 -0.20 0.26 0.22 0.07 0.04 7 17 0.13 0.02 0.14 -0.44 -0.13 -0.03 0.19 -0.62 0.03 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 -- 185.7847 211.1589 257.3107 Red. masses -- 35.9464 33.3006 39.7132 Frc consts -- 0.7310 0.8748 1.5492 IR Inten -- 0.9002 20.9442 9.6273 Atom AN X Y Z X Y Z X Y Z 1 13 0.39 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 35 0.05 0.04 0.22 0.29 0.07 -0.08 0.00 0.01 0.33 4 17 -0.15 0.26 0.04 0.01 -0.19 0.01 -0.02 -0.17 0.03 5 17 0.02 -0.30 0.08 -0.06 0.17 -0.02 -0.11 0.15 0.01 6 17 0.01 -0.36 0.03 -0.05 -0.18 -0.01 0.13 0.40 0.03 7 17 0.10 0.05 -0.47 -0.15 0.00 0.13 -0.28 -0.13 -0.47 8 35 -0.07 0.16 0.00 -0.05 0.07 -0.01 0.15 -0.17 0.03 13 14 15 A A A Frequencies -- 288.9190 384.4059 423.9790 Red. masses -- 34.0530 29.9382 30.3800 Frc consts -- 1.6748 2.6065 3.2176 IR Inten -- 48.2290 153.5231 274.3062 Atom AN X Y Z X Y Z X Y Z 1 13 -0.38 -0.08 0.07 -0.05 0.02 0.59 0.15 0.05 0.12 2 13 -0.04 -0.10 -0.30 -0.23 0.09 0.56 0.86 -0.12 0.15 3 35 0.07 0.03 0.11 0.02 -0.01 -0.10 -0.04 0.00 0.01 4 17 -0.08 -0.34 0.05 -0.02 -0.06 -0.05 -0.04 -0.14 -0.01 5 17 -0.22 0.28 0.01 -0.04 0.04 -0.05 -0.09 0.10 -0.02 6 17 -0.06 -0.14 0.00 0.04 0.10 -0.05 -0.09 -0.19 0.01 7 17 0.64 0.15 -0.12 0.07 -0.02 -0.47 -0.15 -0.03 -0.20 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 -- 492.9284 574.3640 614.4327 Red. masses -- 29.9253 29.4079 29.1097 Frc consts -- 4.2841 5.7159 6.4749 IR Inten -- 107.0346 121.8671 197.0971 Atom AN X Y Z X Y Z X Y Z 1 13 0.75 0.17 -0.01 -0.03 -0.09 0.01 -0.19 0.83 -0.05 2 13 -0.24 0.07 -0.05 0.04 0.85 -0.05 0.00 0.09 -0.01 3 35 -0.01 -0.01 -0.03 0.00 -0.01 0.01 0.00 -0.01 0.00 4 17 -0.13 -0.38 0.01 0.02 0.06 0.00 -0.09 -0.35 0.01 5 17 -0.29 0.29 -0.03 -0.01 0.02 0.00 0.24 -0.27 0.03 6 17 0.01 0.01 0.00 -0.13 -0.48 0.03 -0.01 -0.05 0.00 7 17 -0.05 -0.01 0.12 0.00 -0.02 -0.02 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 35 and mass 78.91834 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 17 and mass 34.96885 Atom 8 has atomic number 35 and mass 78.91834 Molecular mass: 351.67517 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 3251.771966705.470187578.35260 X 0.99971 0.02339 0.00575 Y -0.02330 0.99962 -0.01504 Z -0.00610 0.01490 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) 0.02664 0.01292 0.01143 Rotational constants (GHZ): 0.55500 0.26914 0.23814 Zero-point vibrational energy 25835.7 (Joules/Mol) 6.17487 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 24.61 80.46 115.20 132.64 153.71 (Kelvin) 157.70 174.33 214.26 221.99 267.30 303.81 370.21 415.69 553.07 610.01 709.21 826.38 884.03 Zero-point correction= 0.009840 (Hartree/Particle) Thermal correction to Energy= 0.022543 Thermal correction to Enthalpy= 0.023488 Thermal correction to Gibbs Free Energy= -0.034444 Sum of electronic and zero-point Energies= -2352.401259 Sum of electronic and thermal Energies= -2352.388556 Sum of electronic and thermal Enthalpies= -2352.387612 Sum of electronic and thermal Free Energies= -2352.445543 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.146 36.862 121.927 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 33.468 Vibrational 12.369 30.900 44.992 Vibration 1 0.593 1.986 6.944 Vibration 2 0.596 1.975 4.596 Vibration 3 0.600 1.963 3.889 Vibration 4 0.602 1.955 3.613 Vibration 5 0.606 1.944 3.326 Vibration 6 0.606 1.942 3.276 Vibration 7 0.609 1.932 3.082 Vibration 8 0.618 1.904 2.686 Vibration 9 0.620 1.898 2.619 Vibration 10 0.632 1.859 2.269 Vibration 11 0.643 1.824 2.034 Vibration 12 0.667 1.750 1.680 Vibration 13 0.685 1.694 1.480 Vibration 14 0.753 1.503 1.022 Vibration 15 0.786 1.418 0.879 Vibration 16 0.849 1.266 0.676 Vibration 17 0.931 1.087 0.496 Vibration 18 0.974 1.001 0.425 Q Log10(Q) Ln(Q) Total Bot 0.696615D+16 15.842993 36.479840 Total V=0 0.233991D+21 20.369199 46.901814 Vib (Bot) 0.584005D+01 0.766417 1.764740 Vib (Bot) 1 0.121092D+02 1.083117 2.493970 Vib (Bot) 2 0.369430D+01 0.567532 1.306792 Vib (Bot) 3 0.257216D+01 0.410299 0.944747 Vib (Bot) 4 0.222941D+01 0.348189 0.801735 Vib (Bot) 5 0.191836D+01 0.282930 0.651470 Vib (Bot) 6 0.186875D+01 0.271550 0.625268 Vib (Bot) 7 0.168615D+01 0.226895 0.522446 Vib (Bot) 8 0.136203D+01 0.134187 0.308977 Vib (Bot) 9 0.131256D+01 0.118120 0.271981 Vib (Bot) 10 0.107891D+01 0.032983 0.075947 Vib (Bot) 11 0.940163D+00 -0.026797 -0.061702 Vib (Bot) 12 0.755847D+00 -0.121566 -0.279916 Vib (Bot) 13 0.662282D+00 -0.178957 -0.412064 Vib (Bot) 14 0.468897D+00 -0.328923 -0.757373 Vib (Bot) 15 0.412884D+00 -0.384172 -0.884589 Vib (Bot) 16 0.335509D+00 -0.474296 -1.092107 Vib (Bot) 17 0.266802D+00 -0.573811 -1.321249 Vib (Bot) 18 0.239407D+00 -0.620864 -1.429592 Vib (V=0) 0.196166D+06 5.292623 12.186714 Vib (V=0) 1 0.126196D+02 1.101044 2.535249 Vib (V=0) 2 0.422798D+01 0.626133 1.441725 Vib (V=0) 3 0.312031D+01 0.494198 1.137932 Vib (V=0) 4 0.278479D+01 0.444792 1.024171 Vib (V=0) 5 0.248245D+01 0.394880 0.909245 Vib (V=0) 6 0.243448D+01 0.386406 0.889733 Vib (V=0) 7 0.225872D+01 0.353862 0.814798 Vib (V=0) 8 0.195091D+01 0.290236 0.668294 Vib (V=0) 9 0.190457D+01 0.279797 0.644257 Vib (V=0) 10 0.168913D+01 0.227664 0.524215 Vib (V=0) 11 0.156485D+01 0.194473 0.447790 Vib (V=0) 12 0.140626D+01 0.148065 0.340933 Vib (V=0) 13 0.132983D+01 0.123796 0.285051 Vib (V=0) 14 0.118547D+01 0.073889 0.170136 Vib (V=0) 15 0.114844D+01 0.060108 0.138404 Vib (V=0) 16 0.110213D+01 0.042235 0.097249 Vib (V=0) 17 0.106673D+01 0.028055 0.064598 Vib (V=0) 18 0.105436D+01 0.022989 0.052934 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.460160D+07 6.662908 15.341914 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000021101 0.000007520 -0.000002323 2 13 0.000008752 -0.000019200 0.000022654 3 35 0.000002086 -0.000000133 -0.000001707 4 17 0.000013692 -0.000005633 -0.000000578 5 17 0.000005251 0.000002979 0.000012973 6 17 -0.000004933 0.000003049 -0.000000060 7 17 -0.000007748 0.000002023 -0.000023607 8 35 0.000004002 0.000009395 -0.000007352 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023607 RMS 0.000010627 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 --- 0.00050 0.00499 0.01061 0.01616 0.01625 Eigenvalues --- 0.01990 0.02359 0.02954 0.03579 0.05002 Eigenvalues --- 0.07041 0.11204 0.12344 0.17652 0.23742 Eigenvalues --- 0.28373 0.38213 0.42158 Angle between quadratic step and forces= 75.43 degrees. Linear search not attempted -- first point. TrRot= -0.000095 -0.000010 -0.000006 -0.000012 0.000001 -0.000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -3.75245 -0.00002 0.00000 -0.00012 -0.00022 -3.75267 Y1 -0.45034 0.00001 0.00000 0.00011 0.00019 -0.45015 Z1 -0.45704 0.00000 0.00000 -0.00036 -0.00036 -0.45739 X2 2.40912 0.00001 0.00000 -0.00002 -0.00009 2.40903 Y2 0.98627 -0.00002 0.00000 -0.00053 -0.00060 0.98567 Z2 -0.36486 0.00002 0.00000 0.00036 0.00035 -0.36451 X3 -0.77365 0.00000 0.00000 0.00015 0.00007 -0.77358 Y3 0.45792 0.00000 0.00000 -0.00129 -0.00129 0.45663 Z3 3.05088 0.00000 0.00000 0.00002 0.00002 3.05090 X4 -4.84153 0.00001 0.00000 -0.00074 -0.00094 -4.84247 Y4 -4.25151 -0.00001 0.00000 0.00029 0.00039 -4.25112 Z4 -0.37588 0.00000 0.00000 -0.00011 -0.00011 -0.37599 X5 -6.40384 0.00001 0.00000 0.00132 0.00128 -6.40255 Y5 2.46555 0.00000 0.00000 0.00145 0.00159 2.46715 Z5 -0.78954 0.00001 0.00000 0.00041 0.00041 -0.78913 X6 3.47901 0.00000 0.00000 -0.00205 -0.00203 3.47698 Y6 4.78671 0.00000 0.00000 0.00005 -0.00005 4.78666 Z6 -0.63729 0.00000 0.00000 -0.00017 -0.00018 -0.63747 X7 -0.59156 -0.00001 0.00000 0.00028 0.00019 -0.59137 Y7 0.10381 0.00000 0.00000 -0.00143 -0.00142 0.10239 Z7 -3.39150 -0.00002 0.00000 -0.00020 -0.00020 -3.39170 X8 5.33216 0.00000 0.00000 0.00190 0.00175 5.33391 Y8 -2.16491 0.00001 0.00000 0.00132 0.00118 -2.16373 Z8 -0.22271 -0.00001 0.00000 0.00009 0.00007 -0.22263 Item Value Threshold Converged? 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ALL THINGS ARE DIFFICULT BEFORE THEY ARE EASY. WE LEARN SO LITTLE AND FORGET SO MUCH. YOU WILL OVERCOME OBSTACLES TO ACHIEVE SUCCESS. AH SO. Job cpu time: 0 days 0 hours 2 minutes 11.9 seconds. File lengths (MBytes): RWF= 25 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 20 18:35:03 2014.