Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/69943/Gau-4788.inp -scrdir=/home/scan-user-1/run/69943/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 4789. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 23-Jan-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3686960.cx1b/rwf ------------------------------------------------------ # freq b3lyp/gen geom=connectivity gfinput pseudo=read ------------------------------------------------------ 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,71=2,74=-5/1,2,3; 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; ------------- isomer 4 freq ------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: Al -1.50441 0.60954 0.0018 Al 1.50403 -0.60922 -0.00171 Cl 0.00003 0.00033 1.62716 Cl -0.00026 0.00035 -1.62768 Cl 1.7475 -2.68903 0.00038 Cl -1.74783 2.6894 -0.00041 Br 3.29209 0.79657 0.00028 Br -3.29168 -0.7972 -0.00004 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 -1.504407 0.609543 0.001797 2 13 0 1.504029 -0.609215 -0.001714 3 17 0 0.000026 0.000327 1.627156 4 17 0 -0.000256 0.000348 -1.627678 5 17 0 1.747500 -2.689027 0.000381 6 17 0 -1.747833 2.689397 -0.000412 7 35 0 3.292094 0.796568 0.000281 8 35 0 -3.291680 -0.797197 -0.000043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245931 0.000000 3 Cl 2.297010 2.299301 0.000000 4 Cl 2.299734 2.297433 3.254834 0.000000 5 Cl 4.632004 2.094015 3.596205 3.596938 0.000000 6 Cl 2.094052 4.632003 3.596538 3.596249 6.414421 7 Br 4.800146 2.274512 3.757450 3.758162 3.812498 8 Br 2.274481 4.799392 3.757546 3.757492 5.382598 6 7 8 6 Cl 0.000000 7 Br 5.383648 0.000000 8 Br 3.813109 6.773933 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 1.504407 0.609543 -0.001797 2 13 0 -1.504029 -0.609215 0.001714 3 17 0 -0.000026 0.000327 -1.627156 4 17 0 0.000256 0.000348 1.627678 5 17 0 -1.747500 -2.689027 -0.000381 6 17 0 1.747833 2.689397 0.000412 7 35 0 -3.292094 0.796568 -0.000281 8 35 0 3.291680 -0.797197 0.000043 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6236388 0.2263989 0.1891273 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 124 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 823.8936879234 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 One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T NBF= 124 NBsUse= 124 1.00D-06 NBFU= 124 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess 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 of the initial guess is 1-A. 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. Keep R1 ints in memory in canonical form, NReq=37524068. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41629799 A.U. after 12 cycles Convg = 0.6738D-08 -V/T = 2.0097 Range of M.O.s used for correlation: 1 124 NBasis= 124 NAE= 54 NBE= 54 NFC= 0 NFV= 0 NROrb= 124 NOA= 54 NOB= 54 NVA= 70 NVB= 70 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 6 Len= 172 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 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=37079550. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=5. 24 vectors produced by pass 0 Test12= 1.40D-14 3.70D-09 XBig12= 9.63D+01 3.65D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 1.40D-14 3.70D-09 XBig12= 9.41D+00 8.52D-01. 24 vectors produced by pass 2 Test12= 1.40D-14 3.70D-09 XBig12= 1.79D-01 1.18D-01. 24 vectors produced by pass 3 Test12= 1.40D-14 3.70D-09 XBig12= 5.02D-03 1.57D-02. 24 vectors produced by pass 4 Test12= 1.40D-14 3.70D-09 XBig12= 6.53D-06 5.22D-04. 23 vectors produced by pass 5 Test12= 1.40D-14 3.70D-09 XBig12= 1.12D-08 2.51D-05. 7 vectors produced by pass 6 Test12= 1.40D-14 3.70D-09 XBig12= 1.00D-11 6.61D-07. 3 vectors produced by pass 7 Test12= 1.40D-14 3.70D-09 XBig12= 1.11D-14 1.91D-08. Inverted reduced A of dimension 153 with in-core refinement. Isotropic polarizability for W= 0.000000 104.84 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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 -- -101.59183-101.59177-101.53722-101.53720 -56.16350 Alpha occ. eigenvalues -- -56.16348 -9.52755 -9.52746 -9.47098 -9.47095 Alpha occ. eigenvalues -- -7.28554 -7.28546 -7.28466 -7.28459 -7.28122 Alpha occ. eigenvalues -- -7.28114 -7.23060 -7.23058 -7.22594 -7.22592 Alpha occ. eigenvalues -- -7.22572 -7.22570 -4.25133 -4.25131 -2.80532 Alpha occ. eigenvalues -- -2.80531 -2.80453 -2.80450 -2.80282 -2.80280 Alpha occ. eigenvalues -- -0.91061 -0.88772 -0.83725 -0.83551 -0.78035 Alpha occ. eigenvalues -- -0.77934 -0.51119 -0.50841 -0.46388 -0.43347 Alpha occ. eigenvalues -- -0.42996 -0.41232 -0.40891 -0.40137 -0.38861 Alpha occ. eigenvalues -- -0.37180 -0.35661 -0.35270 -0.34930 -0.34822 Alpha occ. eigenvalues -- -0.32587 -0.32056 -0.32039 -0.31848 Alpha virt. eigenvalues -- -0.06390 -0.04773 -0.03210 0.01403 0.01969 Alpha virt. eigenvalues -- 0.02801 0.03037 0.05058 0.08427 0.11546 Alpha virt. eigenvalues -- 0.13241 0.14618 0.15182 0.16959 0.18323 Alpha virt. eigenvalues -- 0.19616 0.27906 0.32945 0.33016 0.33250 Alpha virt. eigenvalues -- 0.33678 0.35197 0.37256 0.37429 0.37832 Alpha virt. eigenvalues -- 0.41234 0.43375 0.44139 0.47426 0.47872 Alpha virt. eigenvalues -- 0.49371 0.52522 0.53260 0.53313 0.53586 Alpha virt. eigenvalues -- 0.54343 0.55211 0.55373 0.58851 0.61788 Alpha virt. eigenvalues -- 0.61938 0.63469 0.63954 0.64566 0.64671 Alpha virt. eigenvalues -- 0.67041 0.68882 0.74321 0.79837 0.80543 Alpha virt. eigenvalues -- 0.81853 0.84459 0.84684 0.84806 0.85501 Alpha virt. eigenvalues -- 0.85655 0.86734 0.89808 0.95088 0.95460 Alpha virt. eigenvalues -- 0.96889 0.97986 1.05152 1.06553 1.09191 Alpha virt. eigenvalues -- 1.14452 1.25511 1.25831 19.29798 19.41004 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.290784 -0.043945 0.199652 0.198590 -0.004641 0.419744 2 Al -0.043945 11.290814 0.198668 0.199570 0.419751 -0.004640 3 Cl 0.199652 0.198668 16.883841 -0.050020 -0.018509 -0.018503 4 Cl 0.198590 0.199570 -0.050020 16.884349 -0.018488 -0.018513 5 Cl -0.004641 0.419751 -0.018509 -0.018488 16.823353 -0.000003 6 Cl 0.419744 -0.004640 -0.018503 -0.018513 -0.000003 16.823362 7 Br -0.001666 0.448383 -0.018012 -0.017989 -0.017322 0.000001 8 Br 0.448371 -0.001658 -0.018011 -0.018013 0.000001 -0.017293 7 8 1 Al -0.001666 0.448371 2 Al 0.448383 -0.001658 3 Cl -0.018012 -0.018011 4 Cl -0.017989 -0.018013 5 Cl -0.017322 0.000001 6 Cl 0.000001 -0.017293 7 Br 6.756259 -0.000003 8 Br -0.000003 6.756230 Mulliken atomic charges: 1 1 Al 0.493112 2 Al 0.493057 3 Cl -0.159107 4 Cl -0.159487 5 Cl -0.184142 6 Cl -0.184156 7 Br -0.149651 8 Br -0.149626 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.493112 2 Al 0.493057 3 Cl -0.159107 4 Cl -0.159487 5 Cl -0.184142 6 Cl -0.184156 7 Br -0.149651 8 Br -0.149626 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 Al 1.822640 2 Al 1.822628 3 Cl -0.722374 4 Cl -0.722469 5 Cl -0.580754 6 Cl -0.580751 7 Br -0.519476 8 Br -0.519445 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Al 1.822640 2 Al 1.822628 3 Cl -0.722374 4 Cl -0.722469 5 Cl -0.580754 6 Cl -0.580751 7 Br -0.519476 8 Br -0.519445 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 2637.2085 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0019 Y= 0.0009 Z= -0.0020 Tot= 0.0029 Quadrupole moment (field-independent basis, Debye-Ang): XX= -116.9473 YY= -114.5806 ZZ= -102.9105 XY= -0.3484 XZ= -0.0164 YZ= -0.0084 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4678 YY= -3.1011 ZZ= 8.5690 XY= -0.3484 XZ= -0.0164 YZ= -0.0084 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0026 YYY= -0.0270 ZZZ= -0.0174 XYY= -0.0056 XXY= -0.0048 XXZ= -0.0017 XZZ= -0.0035 YZZ= -0.0065 YYZ= -0.0036 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3051.6222 YYYY= -1434.5387 ZZZZ= -521.4765 XXXY= -194.2407 XXXZ= 0.0573 YYYX= -216.2970 YYYZ= 0.0367 ZZZX= 0.0365 ZZZY= -0.0129 XXYY= -743.5981 XXZZ= -568.9569 YYZZ= -325.8423 XXYZ= -0.0569 YYXZ= 0.0382 ZZXY= -54.2235 N-N= 8.238936879234D+02 E-N=-7.231215275650D+03 KE= 2.329923109562D+03 Exact polarizability: 124.302 -7.242 112.056 0.026 0.003 78.176 Approx polarizability: 156.613 -19.622 158.329 0.065 0.009 111.069 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -4.1413 0.0027 0.0032 0.0034 2.1277 2.4965 Low frequencies --- 18.2763 49.1263 73.0064 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 18.2760 49.1263 73.0063 Red. masses -- 43.7866 46.9444 52.2086 Frc consts -- 0.0086 0.0668 0.1640 IR Inten -- 0.4652 0.0697 0.0000 Atom AN X Y Z X Y Z X Y Z 1 13 0.07 0.12 0.00 0.00 0.00 0.16 -0.19 0.15 0.00 2 13 0.07 0.12 0.00 0.00 0.00 0.16 0.19 -0.15 0.00 3 17 -0.04 0.39 0.00 0.00 0.00 0.17 0.00 0.00 -0.07 4 17 -0.04 0.39 0.00 0.00 0.00 0.17 0.00 0.00 0.07 5 17 0.47 0.07 0.00 0.00 0.00 0.55 0.45 -0.17 0.00 6 17 0.47 0.07 0.00 0.00 0.00 0.55 -0.45 0.17 0.00 7 35 -0.21 -0.24 0.00 0.00 0.00 -0.38 0.43 0.13 0.00 8 35 -0.21 -0.24 0.00 0.00 0.00 -0.38 -0.43 -0.13 0.00 4 5 6 A A A Frequencies -- 105.1317 109.3225 117.2399 Red. masses -- 39.5375 36.5440 34.7062 Frc consts -- 0.2575 0.2573 0.2811 IR Inten -- 0.0000 0.0000 8.6457 Atom AN X Y Z X Y Z X Y Z 1 13 0.06 -0.29 0.00 0.00 0.00 -0.11 0.00 0.00 0.33 2 13 -0.06 0.29 0.00 0.00 0.00 0.11 0.00 0.00 0.33 3 17 0.00 0.00 -0.04 -0.33 0.56 0.00 0.00 0.00 0.45 4 17 0.00 0.00 0.04 0.33 -0.56 0.00 0.00 0.00 0.45 5 17 0.54 0.22 0.00 0.00 0.00 0.22 0.00 0.00 -0.41 6 17 -0.54 -0.22 0.00 0.00 0.00 -0.22 0.00 0.00 -0.41 7 35 -0.21 0.15 0.00 0.00 0.00 -0.14 0.00 0.00 -0.13 8 35 0.21 -0.15 0.00 0.00 0.00 0.14 0.00 0.00 -0.13 7 8 9 A A A Frequencies -- 119.8330 157.1145 159.5246 Red. masses -- 37.6646 31.2745 39.4038 Frc consts -- 0.3187 0.4549 0.5908 IR Inten -- 12.7356 0.0000 6.3767 Atom AN X Y Z X Y Z X Y Z 1 13 0.25 0.19 0.00 0.00 0.00 0.52 0.03 -0.18 0.00 2 13 0.25 0.19 0.00 0.00 0.00 -0.52 0.03 -0.18 0.00 3 17 0.32 0.06 0.00 0.32 0.21 0.00 -0.28 0.49 0.00 4 17 0.32 0.06 0.00 -0.32 -0.21 0.00 -0.28 0.50 0.00 5 17 -0.42 0.28 0.00 0.00 0.00 0.27 -0.25 -0.16 0.00 6 17 -0.42 0.28 0.00 0.00 0.00 -0.27 -0.25 -0.16 0.00 7 35 -0.04 -0.22 0.00 0.00 0.00 0.09 0.22 -0.09 0.00 8 35 -0.04 -0.22 0.00 0.00 0.00 -0.09 0.22 -0.09 0.00 10 11 12 A A A Frequencies -- 191.7703 263.4357 280.1716 Red. masses -- 36.5462 31.0323 37.8814 Frc consts -- 0.7919 1.2689 1.7520 IR Inten -- 0.0000 0.0040 28.6692 Atom AN X Y Z X Y Z X Y Z 1 13 -0.31 -0.30 0.00 0.00 0.00 -0.50 -0.04 -0.21 0.00 2 13 0.31 0.30 0.00 0.00 0.00 0.50 -0.04 -0.21 0.01 3 17 0.00 0.00 -0.27 0.46 0.19 -0.01 0.46 0.25 0.00 4 17 0.00 0.00 0.27 -0.47 -0.19 0.01 0.45 0.24 0.00 5 17 -0.07 0.43 0.00 0.00 0.00 0.04 -0.07 -0.38 0.00 6 17 0.07 -0.43 0.00 0.00 0.00 -0.04 -0.07 -0.38 0.00 7 35 0.13 -0.18 0.00 0.00 0.00 0.01 -0.16 0.13 0.00 8 35 -0.13 0.18 0.00 0.00 0.00 -0.01 -0.16 0.13 0.00 13 14 15 A A A Frequencies -- 307.7440 412.4613 421.2782 Red. masses -- 36.4770 29.3657 30.1754 Frc consts -- 2.0354 2.9434 3.1553 IR Inten -- 0.0001 151.7259 435.9989 Atom AN X Y Z X Y Z X Y Z 1 13 0.10 -0.11 -0.01 -0.06 0.00 0.59 0.64 0.03 0.06 2 13 -0.10 0.11 0.01 -0.06 0.00 0.59 0.64 0.03 0.06 3 17 0.01 0.00 0.63 0.02 0.00 -0.38 -0.20 -0.06 -0.04 4 17 -0.01 0.00 -0.63 0.02 0.00 -0.38 -0.20 -0.06 -0.04 5 17 0.06 0.24 0.00 0.00 0.02 -0.04 -0.04 -0.15 0.00 6 17 -0.06 -0.24 0.00 0.00 0.02 -0.04 -0.04 -0.15 0.00 7 35 0.12 -0.09 0.00 0.01 -0.01 -0.02 -0.11 0.09 0.00 8 35 -0.12 0.09 0.00 0.01 -0.01 -0.02 -0.11 0.09 0.00 16 17 18 A A A Frequencies -- 459.2240 573.9755 578.8350 Red. masses -- 29.6287 29.3877 29.3555 Frc consts -- 3.6814 5.7043 5.7949 IR Inten -- 0.0011 0.0001 316.1262 Atom AN X Y Z X Y Z X Y Z 1 13 0.66 -0.03 0.00 -0.02 0.60 0.00 -0.10 0.61 0.00 2 13 -0.66 0.03 0.00 0.02 -0.60 0.00 -0.10 0.60 0.00 3 17 0.00 0.00 -0.19 0.00 0.00 -0.03 0.00 -0.02 0.00 4 17 0.00 0.00 0.19 0.00 0.00 0.03 0.00 -0.02 0.00 5 17 0.04 0.09 0.00 0.04 0.36 0.00 -0.03 -0.34 0.00 6 17 -0.04 -0.09 0.00 -0.04 -0.36 0.00 -0.03 -0.34 0.00 7 35 0.11 -0.08 0.00 -0.04 0.04 0.00 0.05 -0.04 0.00 8 35 -0.11 0.08 0.00 0.04 -0.04 0.00 0.05 -0.04 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 -- 2893.888797971.508849542.46646 X 0.99968 0.02524 0.00000 Y -0.02524 0.99968 0.00001 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02993 0.01087 0.00908 Rotational constants (GHZ): 0.62364 0.22640 0.18913 Zero-point vibrational energy 26302.7 (Joules/Mol) 6.28650 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 26.30 70.68 105.04 151.26 157.29 (Kelvin) 168.68 172.41 226.05 229.52 275.91 379.02 403.10 442.77 593.44 606.12 660.72 825.82 832.81 Zero-point correction= 0.010018 (Hartree/Particle) Thermal correction to Energy= 0.022565 Thermal correction to Enthalpy= 0.023509 Thermal correction to Gibbs Free Energy= -0.034123 Sum of electronic and zero-point Energies= -2352.406280 Sum of electronic and thermal Energies= -2352.393733 Sum of electronic and thermal Enthalpies= -2352.392789 Sum of electronic and thermal Free Energies= -2352.450421 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.160 36.766 121.297 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 33.753 Vibrational 12.382 30.805 44.077 Vibration 1 0.593 1.986 6.813 Vibration 2 0.595 1.978 4.852 Vibration 3 0.599 1.967 4.071 Vibration 4 0.605 1.945 3.357 Vibration 5 0.606 1.942 3.281 Vibration 6 0.608 1.935 3.145 Vibration 7 0.609 1.933 3.103 Vibration 8 0.621 1.895 2.584 Vibration 9 0.621 1.892 2.555 Vibration 10 0.634 1.851 2.211 Vibration 11 0.670 1.740 1.639 Vibration 12 0.680 1.710 1.533 Vibration 13 0.698 1.659 1.374 Vibration 14 0.776 1.443 0.918 Vibration 15 0.784 1.424 0.888 Vibration 16 0.817 1.340 0.768 Vibration 17 0.930 1.088 0.497 Vibration 18 0.935 1.077 0.488 Q Log10(Q) Ln(Q) Total Bot 0.495971D+16 15.695456 36.140124 Total V=0 0.201135D+21 20.303487 46.750507 Vib (Bot) 0.360247D+01 0.556601 1.281620 Vib (Bot) 1 0.113350D+02 1.054420 2.427891 Vib (Bot) 2 0.420834D+01 0.624111 1.437069 Vib (Bot) 3 0.282383D+01 0.450838 1.038093 Vib (Bot) 4 0.195012D+01 0.290061 0.667889 Vib (Bot) 5 0.187373D+01 0.272708 0.627932 Vib (Bot) 6 0.174417D+01 0.241590 0.556280 Vib (Bot) 7 0.170542D+01 0.231831 0.533810 Vib (Bot) 8 0.128787D+01 0.109873 0.252991 Vib (Bot) 9 0.126749D+01 0.102943 0.237035 Vib (Bot) 10 0.104297D+01 0.018272 0.042074 Vib (Bot) 11 0.736050D+00 -0.133093 -0.306457 Vib (Bot) 12 0.686167D+00 -0.163570 -0.376635 Vib (Bot) 13 0.615251D+00 -0.210948 -0.485725 Vib (Bot) 14 0.428151D+00 -0.368403 -0.848278 Vib (Bot) 15 0.416394D+00 -0.380495 -0.876123 Vib (Bot) 16 0.370619D+00 -0.431072 -0.992580 Vib (Bot) 17 0.267085D+00 -0.573350 -1.320186 Vib (Bot) 18 0.263564D+00 -0.579114 -1.333460 Vib (V=0) 0.146094D+06 5.164631 11.892003 Vib (V=0) 1 0.118460D+02 1.073571 2.471989 Vib (V=0) 2 0.473794D+01 0.675590 1.555603 Vib (V=0) 3 0.336775D+01 0.527340 1.214245 Vib (V=0) 4 0.251320D+01 0.400226 0.921555 Vib (V=0) 5 0.243930D+01 0.387265 0.891710 Vib (V=0) 6 0.231443D+01 0.364443 0.839161 Vib (V=0) 7 0.227720D+01 0.357402 0.822948 Vib (V=0) 8 0.188153D+01 0.274510 0.632083 Vib (V=0) 9 0.186254D+01 0.270106 0.621942 Vib (V=0) 10 0.165663D+01 0.219225 0.504785 Vib (V=0) 11 0.138981D+01 0.142957 0.329170 Vib (V=0) 12 0.134901D+01 0.130016 0.299374 Vib (V=0) 13 0.129280D+01 0.111532 0.256811 Vib (V=0) 14 0.115827D+01 0.063808 0.146924 Vib (V=0) 15 0.115068D+01 0.060954 0.140353 Vib (V=0) 16 0.112238D+01 0.050140 0.115453 Vib (V=0) 17 0.106686D+01 0.028109 0.064723 Vib (V=0) 18 0.106521D+01 0.027436 0.063175 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.531114D+07 6.725188 15.485317 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000099643 0.000077082 -0.000189310 2 13 -0.000079971 -0.000066900 0.000087631 3 17 0.000068157 -0.000024937 -0.000004888 4 17 -0.000059397 0.000021597 0.000102656 5 17 -0.000011556 0.000079704 -0.000021500 6 17 -0.000002905 -0.000096807 0.000024833 7 35 0.000022765 0.000009447 -0.000019266 8 35 -0.000036735 0.000000814 0.000019844 ------------------------------------------------------------------- Cartesian Forces: Max 0.000189310 RMS 0.000067623 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 --- 0.00060 0.00477 0.01080 0.01692 0.01730 Eigenvalues --- 0.01925 0.02250 0.02979 0.03865 0.05393 Eigenvalues --- 0.08337 0.11764 0.13750 0.19199 0.23283 Eigenvalues --- 0.26909 0.38029 0.38846 Angle between quadratic step and forces= 44.74 degrees. Linear search not attempted -- first point. TrRot= 0.000044 -0.000074 0.000033 0.000009 -0.000020 0.000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.84292 0.00010 0.00000 0.00075 0.00077 -2.84214 Y1 1.15187 0.00008 0.00000 -0.00015 -0.00028 1.15159 Z1 0.00340 -0.00019 0.00000 -0.00321 -0.00323 0.00016 X2 2.84220 -0.00008 0.00000 -0.00037 -0.00031 2.84190 Y2 -1.15125 -0.00007 0.00000 0.00003 0.00001 -1.15124 Z2 -0.00324 0.00009 0.00000 0.00288 0.00297 -0.00027 X3 0.00005 0.00007 0.00000 0.00013 0.00012 0.00017 Y3 0.00062 -0.00002 0.00000 -0.00024 -0.00031 0.00031 Z3 3.07488 0.00000 0.00000 0.00019 0.00022 3.07510 X4 -0.00048 -0.00006 0.00000 -0.00004 0.00006 -0.00042 Y4 0.00066 0.00002 0.00000 -0.00054 -0.00061 0.00004 Z4 -3.07587 0.00010 0.00000 0.00062 0.00066 -3.07521 X5 3.30230 -0.00001 0.00000 0.00028 0.00041 3.30271 Y5 -5.08152 0.00008 0.00000 0.00057 0.00055 -5.08097 Z5 0.00072 -0.00002 0.00000 -0.00096 -0.00086 -0.00014 X6 -3.30293 0.00000 0.00000 0.00001 -0.00003 -3.30296 Y6 5.08222 -0.00010 0.00000 -0.00077 -0.00090 5.08132 Z6 -0.00078 0.00002 0.00000 0.00084 0.00081 0.00003 X7 6.22116 0.00002 0.00000 -0.00026 -0.00024 6.22092 Y7 1.50530 0.00001 0.00000 0.00027 0.00030 1.50560 Z7 0.00053 -0.00002 0.00000 -0.00139 -0.00124 -0.00071 X8 -6.22037 -0.00004 0.00000 -0.00086 -0.00079 -6.22117 Y8 -1.50648 0.00000 0.00000 0.00142 0.00124 -1.50525 Z8 -0.00008 0.00002 0.00000 0.00077 0.00068 0.00060 Item Value Threshold Converged? 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You get a couple and learn how to handle them, and pretty soon you have a dozen. -- John Steinbeck Job cpu time: 0 days 0 hours 5 minutes 0.1 seconds. File lengths (MBytes): RWF= 27 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 23 14:41:50 2013.