Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4368. 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: EM64W-G09RevD.01 13-Apr-2013 14-Oct-2013 ****************************************** Default route: MaxDisk=10GB ------------------------------------------------------ # freq b3lyp/gen geom=connectivity gfinput pseudo=read ------------------------------------------------------ 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------------------------------- msm11 - al2cl4br2 molecule 2nd optimisation ------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al -1.62269 0.46012 -0.00008 Al 1.62269 0.46012 0.00007 Cl -0.00006 0.45013 1.62737 Cl 0.00006 0.45008 -1.62739 Cl -2.6183 2.30217 -0.00013 Br 2.76359 -1.50772 0.00013 Br -2.7636 -1.50771 -0.00009 Cl 2.61833 2.30215 0.00006 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 -1.622691 0.460117 -0.000079 2 13 0 1.622691 0.460116 0.000065 3 17 0 -0.000062 0.450134 1.627371 4 17 0 0.000064 0.450082 -1.627385 5 17 0 -2.618301 2.302167 -0.000128 6 35 0 2.763585 -1.507722 0.000132 7 35 0 -2.763601 -1.507709 -0.000086 8 17 0 2.618331 2.302149 0.000057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245382 0.000000 3 Cl 2.298177 2.298163 0.000000 4 Cl 2.298164 2.298176 3.254756 0.000000 5 Cl 2.093893 4.623761 3.596381 3.596390 0.000000 6 Br 4.807474 2.274648 3.757506 3.757507 6.593933 7 Br 2.274646 4.807483 3.757514 3.757511 3.812646 8 Cl 4.623781 2.093892 3.596400 3.596393 5.236632 6 7 8 6 Br 0.000000 7 Br 5.527186 0.000000 8 Cl 3.812639 6.593953 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 1.622691 0.460117 0.000079 2 13 0 -1.622691 0.460116 -0.000065 3 17 0 0.000062 0.450134 -1.627371 4 17 0 -0.000064 0.450082 1.627385 5 17 0 2.618301 2.302167 0.000128 6 35 0 -2.763585 -1.507722 -0.000132 7 35 0 2.763601 -1.507709 0.000086 8 17 0 -2.618331 2.302149 -0.000057 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5381750 0.2511519 0.1958177 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 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 7 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 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 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 7 0 S 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 825.9176834852 Hartrees. Warning! Br atom 6 may be hypervalent but has no d functions. Warning! Br atom 7 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.48D-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) = -2352.41626677 A.U. after 12 cycles NFock= 12 Conv=0.50D-08 -V/T= 2.0097 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 124 NBasis= 124 NAE= 54 NBE= 54 NFC= 0 NFV= 0 NROrb= 124 NOA= 54 NOB= 54 NVA= 70 NVB= 70 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 6 Len= 172 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=31161987. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 1.40D-14 3.70D-09 XBig12= 1.07D+02 4.48D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 1.40D-14 3.70D-09 XBig12= 1.05D+01 8.32D-01. 24 vectors produced by pass 2 Test12= 1.40D-14 3.70D-09 XBig12= 2.11D-01 1.20D-01. 24 vectors produced by pass 3 Test12= 1.40D-14 3.70D-09 XBig12= 8.51D-03 1.84D-02. 24 vectors produced by pass 4 Test12= 1.40D-14 3.70D-09 XBig12= 2.04D-05 1.09D-03. 23 vectors produced by pass 5 Test12= 1.40D-14 3.70D-09 XBig12= 5.41D-08 7.06D-05. 9 vectors produced by pass 6 Test12= 1.40D-14 3.70D-09 XBig12= 5.72D-11 1.47D-06. 3 vectors produced by pass 7 Test12= 1.40D-14 3.70D-09 XBig12= 1.07D-13 5.29D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 155 with 27 vectors. Isotropic polarizability for W= 0.000000 104.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.59182-101.59180-101.53726-101.53725 -56.16349 Alpha occ. eigenvalues -- -56.16347 -9.52755 -9.52749 -9.47102 -9.47099 Alpha occ. eigenvalues -- -7.28552 -7.28551 -7.28464 -7.28463 -7.28121 Alpha occ. eigenvalues -- -7.28118 -7.23063 -7.23063 -7.22597 -7.22597 Alpha occ. eigenvalues -- -7.22575 -7.22575 -4.25132 -4.25131 -2.80531 Alpha occ. eigenvalues -- -2.80531 -2.80452 -2.80449 -2.80281 -2.80280 Alpha occ. eigenvalues -- -0.91065 -0.88775 -0.83720 -0.83564 -0.78016 Alpha occ. eigenvalues -- -0.77942 -0.51121 -0.50846 -0.46391 -0.43578 Alpha occ. eigenvalues -- -0.42581 -0.41239 -0.41200 -0.40141 -0.38668 Alpha occ. eigenvalues -- -0.37258 -0.35483 -0.35258 -0.35064 -0.34940 Alpha occ. eigenvalues -- -0.32294 -0.32277 -0.31974 -0.31904 Alpha virt. eigenvalues -- -0.06381 -0.04771 -0.03207 0.01409 0.01948 Alpha virt. eigenvalues -- 0.02804 0.03032 0.05137 0.08363 0.11546 Alpha virt. eigenvalues -- 0.13386 0.14620 0.14934 0.17131 0.18199 Alpha virt. eigenvalues -- 0.19677 0.27897 0.32835 0.32999 0.33493 Alpha virt. eigenvalues -- 0.33675 0.34870 0.37523 0.37702 0.37835 Alpha virt. eigenvalues -- 0.40931 0.43209 0.43771 0.47850 0.47932 Alpha virt. eigenvalues -- 0.50577 0.51283 0.52097 0.53703 0.54153 Alpha virt. eigenvalues -- 0.54403 0.55281 0.55282 0.58692 0.61769 Alpha virt. eigenvalues -- 0.61979 0.63109 0.64140 0.65058 0.65091 Alpha virt. eigenvalues -- 0.66712 0.69180 0.74053 0.79896 0.80704 Alpha virt. eigenvalues -- 0.81570 0.84440 0.84530 0.85543 0.85674 Alpha virt. eigenvalues -- 0.85769 0.86033 0.89704 0.95223 0.95323 Alpha virt. eigenvalues -- 0.97356 0.97543 1.05750 1.06516 1.09200 Alpha virt. eigenvalues -- 1.14462 1.25497 1.25846 19.15926 19.51544 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.290015 -0.043770 0.199049 0.199055 0.420041 -0.002331 2 Al -0.043770 11.290016 0.199055 0.199050 -0.004527 0.449384 3 Cl 0.199049 0.199055 16.884077 -0.050031 -0.018414 -0.018075 4 Cl 0.199055 0.199050 -0.050031 16.884078 -0.018414 -0.018075 5 Cl 0.420041 -0.004527 -0.018414 -0.018414 16.823620 -0.000003 6 Br -0.002331 0.449384 -0.018075 -0.018075 -0.000003 6.755237 7 Br 0.449385 -0.002331 -0.018075 -0.018075 -0.017278 0.000005 8 Cl -0.004527 0.420041 -0.018413 -0.018413 0.000022 -0.017278 7 8 1 Al 0.449385 -0.004527 2 Al -0.002331 0.420041 3 Cl -0.018075 -0.018413 4 Cl -0.018075 -0.018413 5 Cl -0.017278 0.000022 6 Br 0.000005 -0.017278 7 Br 6.755232 -0.000003 8 Cl -0.000003 16.823618 Mulliken charges: 1 1 Al 0.493083 2 Al 0.493082 3 Cl -0.159174 4 Cl -0.159174 5 Cl -0.185048 6 Br -0.148863 7 Br -0.148860 8 Cl -0.185046 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.493083 2 Al 0.493082 3 Cl -0.159174 4 Cl -0.159174 5 Cl -0.185048 6 Br -0.148863 7 Br -0.148860 8 Cl -0.185046 APT charges: 1 1 Al 1.822832 2 Al 1.822831 3 Cl -0.722449 4 Cl -0.722449 5 Cl -0.584099 6 Br -0.516284 7 Br -0.516283 8 Cl -0.584099 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Al 1.822832 2 Al 1.822831 3 Cl -0.722449 4 Cl -0.722449 5 Cl -0.584099 6 Br -0.516284 7 Br -0.516283 8 Cl -0.584099 Electronic spatial extent (au): = 2830.1814 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1658 Z= 0.0000 Tot= 0.1658 Quadrupole moment (field-independent basis, Debye-Ang): XX= -116.8677 YY= -114.5133 ZZ= -102.9068 XY= -0.0001 XZ= -0.0004 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4385 YY= -3.0840 ZZ= 8.5225 XY= -0.0001 XZ= -0.0004 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0010 YYY= -115.0411 ZZZ= -0.0015 XYY= 0.0002 XXY= -37.7955 XXZ= -0.0006 XZZ= 0.0002 YZZ= -32.7087 YYZ= -0.0008 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3098.3894 YYYY= -1427.4286 ZZZZ= -521.4135 XXXY= -0.0004 XXXZ= -0.0528 YYYX= -0.0004 YYYZ= -0.0066 ZZZX= -0.0460 ZZZY= -0.0071 XXYY= -767.7606 XXZZ= -572.9201 YYZZ= -330.4031 XXYZ= -0.0030 YYXZ= -0.0170 ZZXY= 0.0000 N-N= 8.259176834852D+02 E-N=-7.235261443776D+03 KE= 2.329922828732D+03 Exact polarizability: 117.718 0.000 118.543 0.001 0.001 78.145 Approx polarizability: 143.342 0.000 171.541 0.001 0.001 111.022 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -3.8270 -2.2370 -0.0026 -0.0019 0.0006 1.3839 Low frequencies --- 17.2004 50.9448 78.5394 Diagonal vibrational polarizability: 98.5985610 73.5522616 41.1600731 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 -- 17.2004 50.9448 78.5394 Red. masses -- 51.6984 43.2940 42.3579 Frc consts -- 0.0090 0.0662 0.1539 IR Inten -- 0.4372 0.0000 0.0224 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.09 0.00 0.00 0.00 0.12 0.13 -0.03 0.00 2 13 0.00 0.09 0.00 0.00 0.00 -0.12 -0.13 -0.03 0.00 3 17 0.00 0.39 0.00 0.12 0.00 0.00 0.00 0.15 0.08 4 17 0.00 0.39 0.00 -0.12 0.00 0.00 0.00 0.15 -0.08 5 17 0.37 -0.11 0.00 0.00 0.00 0.61 0.55 -0.25 0.00 6 35 0.41 -0.15 0.00 0.00 0.00 0.31 -0.29 0.06 0.00 7 35 -0.41 -0.15 0.00 0.00 0.00 -0.31 0.29 0.06 0.00 8 17 -0.37 -0.11 0.00 0.00 0.00 -0.61 -0.55 -0.25 0.00 4 5 6 A A A Frequencies -- 98.9717 103.1886 120.5165 Red. masses -- 41.9895 37.9333 38.6294 Frc consts -- 0.2423 0.2380 0.3306 IR Inten -- 0.1726 2.7606 12.9169 Atom AN X Y Z X Y Z X Y Z 1 13 -0.15 -0.36 0.00 0.00 0.00 -0.25 0.28 0.01 0.00 2 13 -0.15 0.36 0.00 0.00 0.00 -0.25 0.28 -0.01 0.00 3 17 -0.17 0.00 0.00 0.00 0.54 -0.32 0.29 0.00 0.00 4 17 -0.17 0.00 0.00 0.00 -0.54 -0.32 0.29 0.00 0.00 5 17 -0.38 -0.25 0.00 0.00 0.00 0.03 -0.37 0.38 0.00 6 35 0.30 0.15 0.00 0.00 0.00 0.21 -0.06 0.23 0.00 7 35 0.30 -0.15 0.00 0.00 0.00 0.21 -0.06 -0.23 0.00 8 17 -0.38 0.25 0.00 0.00 0.00 0.03 -0.37 -0.38 0.00 7 8 9 A A A Frequencies -- 122.7399 156.7701 158.4646 Red. masses -- 34.1950 31.3210 41.2720 Frc consts -- 0.3035 0.4535 0.6106 IR Inten -- 5.9798 0.0000 5.1372 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.00 0.25 0.00 0.00 0.53 0.06 -0.15 0.00 2 13 0.00 0.00 0.25 0.00 0.00 -0.53 -0.06 -0.15 0.00 3 17 0.00 0.36 0.35 0.38 0.00 0.00 0.00 0.55 0.02 4 17 0.00 -0.36 0.35 -0.38 0.00 0.00 0.00 0.55 -0.02 5 17 0.00 0.00 -0.43 0.00 0.00 -0.26 -0.30 0.05 0.00 6 35 0.00 0.00 -0.05 0.00 0.00 0.09 -0.17 -0.22 0.00 7 35 0.00 0.00 -0.05 0.00 0.00 -0.09 0.17 -0.22 0.00 8 17 0.00 0.00 -0.43 0.00 0.00 0.26 0.30 0.05 0.00 10 11 12 A A A Frequencies -- 193.9269 263.8540 278.8582 Red. masses -- 35.0484 31.0098 38.3003 Frc consts -- 0.7766 1.2720 1.7548 IR Inten -- 1.5891 0.0000 25.4511 Atom AN X Y Z X Y Z X Y Z 1 13 0.39 0.18 0.00 0.00 0.00 -0.50 -0.10 -0.18 0.00 2 13 -0.39 0.18 0.00 0.00 0.00 0.50 -0.10 0.18 0.00 3 17 0.00 -0.14 0.27 0.50 0.00 0.00 0.52 0.00 0.00 4 17 0.00 -0.14 -0.27 -0.50 0.00 0.00 0.52 0.00 0.00 5 17 0.14 0.42 0.00 0.00 0.00 -0.04 -0.20 -0.32 0.00 6 35 -0.02 -0.18 0.00 0.00 0.00 0.01 -0.11 -0.19 0.00 7 35 0.02 -0.18 0.00 0.00 0.00 -0.01 -0.11 0.19 0.00 8 17 -0.14 0.42 0.00 0.00 0.00 0.04 -0.20 0.32 0.00 13 14 15 A A A Frequencies -- 308.6339 413.2072 419.9327 Red. masses -- 36.3716 29.3582 30.2082 Frc consts -- 2.0413 2.9534 3.1386 IR Inten -- 2.2084 149.1040 411.0107 Atom AN X Y Z X Y Z X Y Z 1 13 0.05 -0.13 0.00 0.00 0.00 0.59 0.60 -0.22 0.00 2 13 -0.05 -0.13 0.00 0.00 0.00 0.59 0.60 0.22 0.00 3 17 0.00 0.04 0.63 0.00 0.00 -0.38 -0.21 0.00 0.00 4 17 0.00 0.04 -0.63 0.00 0.00 -0.38 -0.21 0.00 0.00 5 17 -0.15 -0.20 0.00 0.00 0.00 -0.04 -0.09 -0.12 0.00 6 35 0.07 0.12 0.00 0.00 0.00 -0.02 -0.08 -0.12 0.00 7 35 -0.07 0.12 0.00 0.00 0.00 -0.02 -0.08 0.12 0.00 8 17 0.15 -0.20 0.00 0.00 0.00 -0.04 -0.09 0.12 0.00 16 17 18 A A A Frequencies -- 461.1630 570.2336 582.2668 Red. masses -- 29.5950 29.4404 29.3166 Frc consts -- 3.7083 5.6403 5.8561 IR Inten -- 34.5089 32.1456 277.8325 Atom AN X Y Z X Y Z X Y Z 1 13 0.61 -0.25 0.00 0.15 0.59 0.00 0.19 0.58 0.00 2 13 -0.61 -0.25 0.00 0.15 -0.59 0.00 -0.19 0.58 0.00 3 17 0.00 0.02 -0.19 -0.01 0.00 0.00 0.00 -0.02 -0.03 4 17 0.00 0.02 0.19 -0.01 0.00 0.00 0.00 -0.02 0.03 5 17 -0.07 -0.08 0.00 -0.17 -0.31 0.00 -0.16 -0.31 0.00 6 35 0.07 0.11 0.00 0.03 0.06 0.00 -0.02 -0.05 0.00 7 35 -0.07 0.11 0.00 0.03 -0.06 0.00 0.02 -0.05 0.00 8 17 0.07 -0.08 0.00 -0.17 0.31 0.00 0.16 -0.31 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 35 and mass 78.91834 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 -- 3353.446857185.854949216.43536 X 1.00000 0.00000 -0.00004 Y 0.00000 1.00000 -0.00002 Z 0.00004 0.00002 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02583 0.01205 0.00940 Rotational constants (GHZ): 0.53817 0.25115 0.19582 Zero-point vibrational energy 26314.3 (Joules/Mol) 6.28928 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 24.75 73.30 113.00 142.40 148.47 (Kelvin) 173.40 176.60 225.56 227.99 279.02 379.63 401.21 444.05 594.51 604.19 663.51 820.44 837.75 Zero-point correction= 0.010023 (Hartree/Particle) Thermal correction to Energy= 0.022567 Thermal correction to Enthalpy= 0.023511 Thermal correction to Gibbs Free Energy= -0.034139 Sum of electronic and zero-point Energies= -2352.406244 Sum of electronic and thermal Energies= -2352.393700 Sum of electronic and thermal Enthalpies= -2352.392756 Sum of electronic and thermal Free Energies= -2352.450406 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.161 36.763 121.334 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 33.762 Vibrational 12.383 30.801 44.106 Vibration 1 0.593 1.986 6.934 Vibration 2 0.595 1.977 4.780 Vibration 3 0.600 1.964 3.927 Vibration 4 0.604 1.950 3.474 Vibration 5 0.605 1.947 3.393 Vibration 6 0.609 1.932 3.092 Vibration 7 0.610 1.930 3.057 Vibration 8 0.620 1.895 2.588 Vibration 9 0.621 1.893 2.568 Vibration 10 0.635 1.848 2.190 Vibration 11 0.670 1.739 1.636 Vibration 12 0.679 1.713 1.541 Vibration 13 0.698 1.657 1.370 Vibration 14 0.777 1.442 0.915 Vibration 15 0.783 1.427 0.892 Vibration 16 0.819 1.336 0.763 Vibration 17 0.926 1.096 0.504 Vibration 18 0.939 1.070 0.481 Q Log10(Q) Ln(Q) Total Bot 0.504379D+16 15.702757 36.156934 Total V=0 0.205505D+21 20.312823 46.772003 Vib (Bot) 0.364734D+01 0.561977 1.293999 Vib (Bot) 1 0.120442D+02 1.080778 2.488582 Vib (Bot) 2 0.405741D+01 0.608249 1.400545 Vib (Bot) 3 0.262276D+01 0.418758 0.964226 Vib (Bot) 4 0.207401D+01 0.316811 0.729485 Vib (Bot) 5 0.198762D+01 0.298332 0.686936 Vib (Bot) 6 0.169548D+01 0.229292 0.527964 Vib (Bot) 7 0.166390D+01 0.221126 0.509162 Vib (Bot) 8 0.129084D+01 0.110871 0.255290 Vib (Bot) 9 0.127638D+01 0.105979 0.244026 Vib (Bot) 10 0.103055D+01 0.013070 0.030095 Vib (Bot) 11 0.734730D+00 -0.133872 -0.308253 Vib (Bot) 12 0.689876D+00 -0.161229 -0.371244 Vib (Bot) 13 0.613162D+00 -0.212425 -0.489126 Vib (Bot) 14 0.427139D+00 -0.369431 -0.850647 Vib (Bot) 15 0.418159D+00 -0.378659 -0.871895 Vib (Bot) 16 0.368469D+00 -0.433599 -0.998398 Vib (Bot) 17 0.269837D+00 -0.568899 -1.309939 Vib (Bot) 18 0.261111D+00 -0.583175 -1.342811 Vib (V=0) 0.148608D+06 5.172042 11.909067 Vib (V=0) 1 0.125546D+02 1.098802 2.530084 Vib (V=0) 2 0.458810D+01 0.661633 1.523466 Vib (V=0) 3 0.316999D+01 0.501058 1.153729 Vib (V=0) 4 0.263343D+01 0.420522 0.968287 Vib (V=0) 5 0.254954D+01 0.406462 0.935913 Vib (V=0) 6 0.226767D+01 0.355579 0.818751 Vib (V=0) 7 0.223740D+01 0.349743 0.805313 Vib (V=0) 8 0.188429D+01 0.275148 0.633551 Vib (V=0) 9 0.187082D+01 0.272031 0.626375 Vib (V=0) 10 0.164544D+01 0.216283 0.498009 Vib (V=0) 11 0.138872D+01 0.142615 0.328384 Vib (V=0) 12 0.135201D+01 0.130981 0.301596 Vib (V=0) 13 0.129118D+01 0.110987 0.255557 Vib (V=0) 14 0.115761D+01 0.063561 0.146355 Vib (V=0) 15 0.115181D+01 0.061381 0.141335 Vib (V=0) 16 0.112110D+01 0.049646 0.114314 Vib (V=0) 17 0.106817D+01 0.028638 0.065942 Vib (V=0) 18 0.106407D+01 0.026972 0.062104 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.533473D+07 6.727113 15.489750 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000006870 0.000004518 0.000000782 2 13 0.000007494 0.000003387 -0.000000850 3 17 -0.000000409 0.000002236 -0.000047095 4 17 0.000000292 0.000002290 0.000047150 5 17 -0.000000242 -0.000013158 -0.000000212 6 35 0.000003081 0.000006946 0.000000101 7 35 -0.000003227 0.000006673 -0.000000068 8 17 -0.000000119 -0.000012892 0.000000193 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047150 RMS 0.000014492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00059 0.00471 0.01112 0.01632 0.01664 Eigenvalues --- 0.01971 0.02234 0.03007 0.03881 0.05399 Eigenvalues --- 0.08366 0.11795 0.13750 0.19262 0.23340 Eigenvalues --- 0.26910 0.37778 0.39085 Angle between quadratic step and forces= 65.38 degrees. Linear search not attempted -- first point. TrRot= -0.000001 0.000010 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -3.06644 -0.00001 0.00000 -0.00039 -0.00039 -3.06684 Y1 0.86950 0.00000 0.00000 0.00004 0.00005 0.86955 Z1 -0.00015 0.00000 0.00000 0.00002 0.00002 -0.00013 X2 3.06644 0.00001 0.00000 0.00040 0.00040 3.06684 Y2 0.86949 0.00000 0.00000 0.00002 0.00003 0.86953 Z2 0.00012 0.00000 0.00000 -0.00002 -0.00002 0.00010 X3 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00011 Y3 0.85063 0.00000 0.00000 0.00067 0.00068 0.85131 Z3 3.07529 -0.00005 0.00000 -0.00057 -0.00057 3.07472 X4 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 Y4 0.85053 0.00000 0.00000 0.00067 0.00068 0.85121 Z4 -3.07531 0.00005 0.00000 0.00057 0.00057 -3.07474 X5 -4.94787 0.00000 0.00000 -0.00146 -0.00146 -4.94934 Y5 4.35047 -0.00001 0.00000 -0.00061 -0.00060 4.34986 Z5 -0.00024 0.00000 0.00000 -0.00002 -0.00002 -0.00026 X6 5.22242 0.00000 0.00000 0.00007 0.00007 5.22249 Y6 -2.84918 0.00001 0.00000 -0.00013 -0.00012 -2.84930 Z6 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 X7 -5.22245 0.00000 0.00000 -0.00006 -0.00006 -5.22251 Y7 -2.84916 0.00001 0.00000 -0.00012 -0.00011 -2.84927 Z7 -0.00016 0.00000 0.00000 0.00001 0.00001 -0.00016 X8 4.94793 0.00000 0.00000 0.00144 0.00144 4.94937 Y8 4.35043 -0.00001 0.00000 -0.00061 -0.00060 4.34983 Z8 0.00011 0.00000 0.00000 0.00001 0.00002 0.00012 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001465 0.001800 YES RMS Displacement 0.000535 0.001200 YES Predicted change in Energy=-3.876384D-08 Optimization completed. -- Stationary point found. 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000001,0.00060608,-0.00000012,-0.00000046,0.00792863||0.00000687,-0.00 000452,-0.00000078,-0.00000749,-0.00000339,0.00000085,0.00000041,-0.00 000224,0.00004709,-0.00000029,-0.00000229,-0.00004715,0.00000024,0.000 01316,0.00000021,-0.00000308,-0.00000695,-0.00000010,0.00000323,-0.000 00667,0.00000007,0.00000012,0.00001289,-0.00000019|||@ Statistics are no substitute for judgment. -- Henry Clay Job cpu time: 0 days 0 hours 1 minutes 7.0 seconds. File lengths (MBytes): RWF= 25 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 14 16:34:32 2013.