Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/69939/Gau-4119.inp -scrdir=/home/scan-user-1/run/69939/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 4120. 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.3686934.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; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: Al 1.62275 0.46033 0.00072 Al -1.62277 0.46037 -0.00072 Br -2.76249 -1.50813 0.00005 Br 2.76238 -1.50819 -0.00008 Cl -0.00012 0.4513 1.62715 Cl -0.00002 0.45155 -1.62725 Cl 2.62005 2.30144 -0.0001 Cl -2.61966 2.30172 0.00025 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 1.622749 0.460333 0.000717 2 13 0 -1.622766 0.460372 -0.000720 3 35 0 -2.762488 -1.508129 0.000049 4 35 0 2.762377 -1.508194 -0.000075 5 17 0 -0.000124 0.451301 1.627145 6 17 0 -0.000023 0.451545 -1.627245 7 17 0 2.620052 2.301439 -0.000096 8 17 0 -2.619664 2.301723 0.000253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245515 0.000000 3 Br 4.806781 2.274635 0.000000 4 Br 2.274610 4.806738 5.524865 0.000000 5 Cl 2.297622 2.298476 3.757321 3.757509 0.000000 6 Cl 2.298636 2.297598 3.757608 3.757541 3.254390 7 Cl 2.093868 4.625044 6.594281 3.812291 3.596699 8 Cl 4.624801 2.093891 3.812528 6.594076 3.596224 6 7 8 6 Cl 0.000000 7 Cl 3.596459 0.000000 8 Cl 3.596446 5.239716 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 -1.622749 0.460333 -0.000717 2 13 0 1.622766 0.460372 0.000720 3 35 0 2.762488 -1.508129 -0.000049 4 35 0 -2.762377 -1.508194 0.000075 5 17 0 0.000124 0.451301 -1.627145 6 17 0 0.000023 0.451545 1.627245 7 17 0 -2.620052 2.301439 0.000096 8 17 0 2.619664 2.301723 -0.000253 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5381298 0.2512115 0.1958416 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 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 5 17 No pseudopotential on this center. 6 17 No pseudopotential on this center. 7 17 No pseudopotential on this center. 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 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 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 **** 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 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 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 825.9043333553 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 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= 4230. 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) = -2352.41626672 A.U. after 12 cycles Convg = 0.5961D-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= 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 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= 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= 5.42D-08 7.06D-05. 9 vectors produced by pass 6 Test12= 1.40D-14 3.70D-09 XBig12= 5.73D-11 1.47D-06. 3 vectors produced by pass 7 Test12= 1.40D-14 3.70D-09 XBig12= 1.07D-13 5.16D-08. Inverted reduced A of dimension 155 with in-core refinement. Isotropic polarizability for W= 0.000000 104.80 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 -- -101.59183-101.59181-101.53726-101.53725 -56.16348 Alpha occ. eigenvalues -- -56.16346 -9.52756 -9.52750 -9.47102 -9.47099 Alpha occ. eigenvalues -- -7.28553 -7.28551 -7.28465 -7.28464 -7.28122 Alpha occ. eigenvalues -- -7.28119 -7.23064 -7.23063 -7.22597 -7.22596 Alpha occ. eigenvalues -- -7.22576 -7.22575 -4.25132 -4.25130 -2.80531 Alpha occ. eigenvalues -- -2.80530 -2.80452 -2.80449 -2.80281 -2.80280 Alpha occ. eigenvalues -- -0.91067 -0.88776 -0.83720 -0.83565 -0.78015 Alpha occ. eigenvalues -- -0.77942 -0.51123 -0.50846 -0.46393 -0.43578 Alpha occ. eigenvalues -- -0.42583 -0.41237 -0.41200 -0.40142 -0.38669 Alpha occ. eigenvalues -- -0.37258 -0.35484 -0.35258 -0.35064 -0.34941 Alpha occ. eigenvalues -- -0.32293 -0.32277 -0.31973 -0.31904 Alpha virt. eigenvalues -- -0.06380 -0.04769 -0.03207 0.01410 0.01951 Alpha virt. eigenvalues -- 0.02804 0.03033 0.05134 0.08362 0.11547 Alpha virt. eigenvalues -- 0.13387 0.14619 0.14934 0.17133 0.18198 Alpha virt. eigenvalues -- 0.19677 0.27897 0.32836 0.33001 0.33492 Alpha virt. eigenvalues -- 0.33673 0.34869 0.37523 0.37704 0.37834 Alpha virt. eigenvalues -- 0.40932 0.43205 0.43771 0.47853 0.47932 Alpha virt. eigenvalues -- 0.50572 0.51286 0.52097 0.53703 0.54155 Alpha virt. eigenvalues -- 0.54400 0.55281 0.55281 0.58693 0.61773 Alpha virt. eigenvalues -- 0.61978 0.63114 0.64140 0.65061 0.65092 Alpha virt. eigenvalues -- 0.66704 0.69187 0.74036 0.79895 0.80705 Alpha virt. eigenvalues -- 0.81571 0.84440 0.84530 0.85543 0.85675 Alpha virt. eigenvalues -- 0.85767 0.86035 0.89707 0.95224 0.95323 Alpha virt. eigenvalues -- 0.97359 0.97542 1.05757 1.06515 1.09203 Alpha virt. eigenvalues -- 1.14468 1.25499 1.25844 19.15954 19.51542 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.290014 -0.043773 -0.002327 0.449394 0.199271 0.198850 2 Al -0.043773 11.290019 0.449386 -0.002327 0.198883 0.199276 3 Br -0.002327 0.449386 6.755243 0.000005 -0.018081 -0.018070 4 Br 0.449394 -0.002327 0.000005 6.755224 -0.018075 -0.018072 5 Cl 0.199271 0.198883 -0.018081 -0.018075 16.883984 -0.050069 6 Cl 0.198850 0.199276 -0.018070 -0.018072 -0.050069 16.884062 7 Cl 0.420060 -0.004529 -0.000003 -0.017296 -0.018399 -0.018407 8 Cl -0.004528 0.420055 -0.017285 -0.000003 -0.018418 -0.018412 7 8 1 Al 0.420060 -0.004528 2 Al -0.004529 0.420055 3 Br -0.000003 -0.017285 4 Br -0.017296 -0.000003 5 Cl -0.018399 -0.018418 6 Cl -0.018407 -0.018412 7 Cl 16.823571 0.000022 8 Cl 0.000022 16.823623 Mulliken atomic charges: 1 1 Al 0.493038 2 Al 0.493010 3 Br -0.148867 4 Br -0.148850 5 Cl -0.159098 6 Cl -0.159158 7 Cl -0.185019 8 Cl -0.185055 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.493038 2 Al 0.493010 3 Br -0.148867 4 Br -0.148850 5 Cl -0.159098 6 Cl -0.159158 7 Cl -0.185019 8 Cl -0.185055 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 Al 1.822847 2 Al 1.822826 3 Br -0.516275 4 Br -0.516271 5 Cl -0.722429 6 Cl -0.722445 7 Cl -0.584119 8 Cl -0.584134 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Al 1.822847 2 Al 1.822826 3 Br -0.516275 4 Br -0.516271 5 Cl -0.722429 6 Cl -0.722445 7 Cl -0.584119 8 Cl -0.584134 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 2830.6981 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= 0.1681 Z= -0.0001 Tot= 0.1681 Quadrupole moment (field-independent basis, Debye-Ang): XX= -116.8715 YY= -114.5105 ZZ= -102.9058 XY= -0.0007 XZ= 0.0075 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4422 YY= -3.0812 ZZ= 8.5235 XY= -0.0007 XZ= 0.0075 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0037 YYY= -115.0660 ZZZ= -0.0006 XYY= -0.0027 XXY= -37.8215 XXZ= 0.0010 XZZ= 0.0007 YZZ= -32.7159 YYZ= 0.0003 XYZ= 0.0055 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3098.5055 YYYY= -1427.4718 ZZZZ= -521.3269 XXXY= -0.0026 XXXZ= -0.0020 YYYX= -0.0104 YYYZ= -0.0011 ZZZX= -0.0111 ZZZY= 0.0000 XXYY= -767.8016 XXZZ= -572.9159 YYZZ= -330.3932 XXYZ= 0.0023 YYXZ= -0.0263 ZZXY= -0.0003 N-N= 8.259043333553D+02 E-N=-7.235234849939D+03 KE= 2.329923204696D+03 Exact polarizability: 117.711 -0.002 118.544 -0.010 0.000 78.138 Approx polarizability: 143.331 -0.004 171.543 -0.026 0.001 111.009 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 --- -4.1515 -2.4250 -0.0040 -0.0028 -0.0017 1.1993 Low frequencies --- 17.1602 50.9167 78.5535 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 -- 17.1602 50.9167 78.5535 Red. masses -- 51.7096 43.3063 42.3532 Frc consts -- 0.0090 0.0661 0.1540 IR Inten -- 0.4372 0.0000 0.0228 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 35 0.41 0.15 0.00 0.00 0.00 0.31 -0.29 -0.06 0.00 4 35 -0.41 0.15 0.00 0.00 0.00 -0.31 0.29 -0.06 0.00 5 17 0.00 -0.39 0.00 -0.12 0.00 0.00 0.00 -0.15 -0.08 6 17 0.00 -0.39 0.00 0.12 0.00 0.00 0.00 -0.15 0.08 7 17 0.37 0.11 0.00 0.00 0.00 0.61 0.55 0.25 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 -- 98.9543 103.2090 120.5272 Red. masses -- 41.9943 37.9289 38.6329 Frc consts -- 0.2423 0.2380 0.3307 IR Inten -- 0.1754 2.7517 12.9138 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 35 0.30 -0.15 0.00 0.00 0.00 0.21 -0.06 -0.23 0.00 4 35 0.30 0.15 0.00 0.00 0.00 0.21 -0.06 0.23 0.00 5 17 -0.17 0.00 0.00 0.00 0.54 -0.32 0.29 0.00 0.00 6 17 -0.17 0.00 0.00 0.00 -0.54 -0.32 0.29 0.00 0.00 7 17 -0.38 0.25 0.00 0.00 0.00 0.03 -0.37 -0.38 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 -- 122.6707 156.7657 158.4524 Red. masses -- 34.1952 31.3217 41.2660 Frc consts -- 0.3032 0.4535 0.6104 IR Inten -- 5.9904 0.0002 5.1457 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 35 0.00 0.00 0.05 0.00 0.00 -0.09 -0.17 0.22 0.00 4 35 0.00 0.00 0.05 0.00 0.00 0.09 0.17 0.21 0.00 5 17 0.00 -0.36 -0.35 0.38 0.00 0.00 0.00 -0.55 -0.02 6 17 0.00 0.36 -0.35 -0.38 0.00 0.00 0.00 -0.55 0.02 7 17 0.00 0.00 0.43 0.00 0.00 0.26 -0.30 -0.05 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 -- 193.9341 263.9435 278.9017 Red. masses -- 35.0486 31.0089 38.2998 Frc consts -- 0.7767 1.2728 1.7553 IR Inten -- 1.5800 0.0001 25.4332 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 35 0.02 -0.18 0.00 0.00 0.00 -0.01 -0.11 0.19 0.00 4 35 -0.02 -0.18 0.00 0.00 0.00 0.01 -0.11 -0.19 0.00 5 17 0.00 -0.14 0.27 0.50 0.00 0.00 0.52 0.00 0.00 6 17 0.00 -0.14 -0.27 -0.50 0.00 0.00 0.52 0.00 0.00 7 17 -0.14 0.42 0.00 0.00 0.00 0.04 -0.20 0.32 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 -- 308.6770 413.2389 420.0173 Red. masses -- 36.3729 29.3608 30.2048 Frc consts -- 2.0419 2.9541 3.1395 IR Inten -- 2.2086 149.7573 410.2227 Atom AN X Y Z X Y Z X Y Z 1 13 -0.05 -0.13 0.00 0.03 0.01 0.59 0.60 0.22 -0.03 2 13 0.05 -0.13 0.00 0.03 -0.01 0.59 0.60 -0.22 -0.03 3 35 -0.07 0.12 0.00 0.00 0.01 -0.02 -0.08 0.12 0.00 4 35 0.07 0.12 0.00 0.00 -0.01 -0.02 -0.08 -0.12 0.00 5 17 0.00 0.04 0.63 -0.01 0.00 -0.38 -0.21 0.00 0.02 6 17 0.00 0.04 -0.63 -0.01 0.00 -0.38 -0.21 0.00 0.02 7 17 0.15 -0.20 0.00 0.00 0.01 -0.04 -0.09 0.12 0.00 8 17 -0.15 -0.20 0.00 0.00 -0.01 -0.04 -0.09 -0.12 0.00 16 17 18 A A A Frequencies -- 461.2211 570.2437 582.2730 Red. masses -- 29.5954 29.4404 29.3166 Frc consts -- 3.7093 5.6405 5.8562 IR Inten -- 34.6692 32.3477 277.6503 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 35 0.07 -0.11 0.00 -0.03 0.06 0.00 0.02 -0.05 0.00 4 35 -0.07 -0.11 0.00 -0.03 -0.06 0.00 -0.02 -0.05 0.00 5 17 0.00 -0.02 0.19 0.01 0.00 0.00 0.00 -0.02 -0.03 6 17 0.00 -0.02 -0.19 0.01 0.00 0.00 0.00 -0.02 0.03 7 17 -0.07 0.08 0.00 0.17 -0.31 0.00 0.17 -0.31 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 35 and mass 78.91834 Atom 4 has atomic number 35 and mass 78.91834 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 17 and mass 34.96885 Molecular mass: 351.67517 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 3353.728347184.150589215.30978 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 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) 0.02583 0.01206 0.00940 Rotational constants (GHZ): 0.53813 0.25121 0.19584 Zero-point vibrational energy 26315.8 (Joules/Mol) 6.28963 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 24.69 73.26 113.02 142.37 148.49 (Kelvin) 173.41 176.50 225.55 227.98 279.03 379.76 401.28 444.12 594.56 604.31 663.59 820.45 837.76 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= -0.034141 Sum of electronic and zero-point Energies= -2352.406244 Sum of electronic and thermal Energies= -2352.393699 Sum of electronic and thermal Enthalpies= -2352.392755 Sum of electronic and thermal Free Energies= -2352.450407 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.161 36.762 121.339 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 33.762 Vibrational 12.384 30.801 44.110 Vibration 1 0.593 1.986 6.938 Vibration 2 0.595 1.977 4.781 Vibration 3 0.600 1.964 3.927 Vibration 4 0.604 1.950 3.475 Vibration 5 0.605 1.947 3.393 Vibration 6 0.609 1.932 3.092 Vibration 7 0.610 1.930 3.058 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 0.671 1.739 1.636 Vibration 12 0.679 1.713 1.540 Vibration 13 0.698 1.657 1.369 Vibration 14 0.777 1.441 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 0.505290D+16 15.703540 36.158738 Total V=0 0.205999D+21 20.313865 46.774404 Vib (Bot) 0.365443D+01 0.562820 1.295940 Vib (Bot) 1 0.120725D+02 1.081795 2.490926 Vib (Bot) 2 0.405966D+01 0.608490 1.401100 Vib (Bot) 3 0.262228D+01 0.418679 0.964044 Vib (Bot) 4 0.207438D+01 0.316889 0.729663 Vib (Bot) 5 0.198721D+01 0.298245 0.686734 Vib (Bot) 6 0.169532D+01 0.229252 0.527873 Vib (Bot) 7 0.166486D+01 0.221378 0.509742 Vib (Bot) 8 0.129087D+01 0.110884 0.255319 Vib (Bot) 9 0.127648D+01 0.106014 0.244106 Vib (Bot) 10 0.103051D+01 0.013053 0.030056 Vib (Bot) 11 0.734448D+00 -0.134039 -0.308636 Vib (Bot) 12 0.689752D+00 -0.161307 -0.371423 Vib (Bot) 13 0.613061D+00 -0.212496 -0.489290 Vib (Bot) 14 0.427096D+00 -0.369475 -0.850747 Vib (Bot) 15 0.418047D+00 -0.378775 -0.872161 Vib (Bot) 16 0.368405D+00 -0.433674 -0.998572 Vib (Bot) 17 0.269829D+00 -0.568911 -1.309966 Vib (Bot) 18 0.261106D+00 -0.583183 -1.342828 Vib (V=0) 0.148986D+06 5.173145 11.911606 Vib (V=0) 1 0.125828D+02 1.099777 2.532331 Vib (V=0) 2 0.459034D+01 0.661845 1.523954 Vib (V=0) 3 0.316952D+01 0.500994 1.153581 Vib (V=0) 4 0.263379D+01 0.420581 0.968424 Vib (V=0) 5 0.254915D+01 0.406396 0.935760 Vib (V=0) 6 0.226752D+01 0.355551 0.818686 Vib (V=0) 7 0.223832D+01 0.349923 0.805727 Vib (V=0) 8 0.188432D+01 0.275156 0.633570 Vib (V=0) 9 0.187091D+01 0.272053 0.626426 Vib (V=0) 10 0.164541D+01 0.216273 0.497987 Vib (V=0) 11 0.138849D+01 0.142543 0.328216 Vib (V=0) 12 0.135191D+01 0.130949 0.301522 Vib (V=0) 13 0.129110D+01 0.110961 0.255497 Vib (V=0) 14 0.115758D+01 0.063551 0.146331 Vib (V=0) 15 0.115174D+01 0.061354 0.141273 Vib (V=0) 16 0.112107D+01 0.049631 0.114280 Vib (V=0) 17 0.106816D+01 0.028637 0.065939 Vib (V=0) 18 0.106407D+01 0.026971 0.062102 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.533400D+07 6.727053 15.489612 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000008890 0.000005378 -0.000063930 2 13 -0.000023752 0.000010651 0.000050922 3 35 -0.000004398 0.000002052 -0.000009046 4 35 0.000004176 -0.000006020 0.000006402 5 17 -0.000017608 0.000001902 -0.000004232 6 17 0.000039028 -0.000001957 0.000019224 7 17 -0.000006721 -0.000002310 0.000010055 8 17 0.000000385 -0.000009696 -0.000009396 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063930 RMS 0.000020644 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 --- 0.00058 0.00471 0.01112 0.01632 0.01664 Eigenvalues --- 0.01969 0.02235 0.03007 0.03880 0.05399 Eigenvalues --- 0.08371 0.11799 0.13755 0.19267 0.23347 Eigenvalues --- 0.26917 0.37779 0.39085 Angle between quadratic step and forces= 67.96 degrees. Linear search not attempted -- first point. TrRot= 0.000005 -0.000094 0.000012 0.000002 0.000001 0.000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 3.06655 0.00001 0.00000 0.00032 0.00032 3.06687 Y1 0.86990 0.00001 0.00000 -0.00016 -0.00024 0.86967 Z1 0.00135 -0.00006 0.00000 -0.00126 -0.00125 0.00010 X2 -3.06658 -0.00002 0.00000 -0.00023 -0.00023 -3.06681 Y2 0.86998 0.00001 0.00000 0.00004 -0.00007 0.86991 Z2 -0.00136 0.00005 0.00000 0.00126 0.00127 -0.00009 X3 -5.22035 0.00000 0.00000 -0.00228 -0.00227 -5.22261 Y3 -2.84995 0.00000 0.00000 0.00123 0.00112 -2.84883 Z3 0.00009 -0.00001 0.00000 -0.00042 -0.00041 -0.00031 X4 5.22014 0.00000 0.00000 0.00222 0.00224 5.22238 Y4 -2.85007 -0.00001 0.00000 0.00090 0.00083 -2.84925 Z4 -0.00014 0.00001 0.00000 0.00015 0.00016 0.00002 X5 -0.00023 -0.00002 0.00000 0.00016 0.00017 -0.00007 Y5 0.85284 0.00000 0.00000 -0.00136 -0.00145 0.85138 Z5 3.07486 0.00000 0.00000 -0.00013 -0.00012 3.07474 X6 -0.00004 0.00004 0.00000 0.00017 0.00017 0.00012 Y6 0.85330 0.00000 0.00000 -0.00156 -0.00165 0.85164 Z6 -3.07505 0.00002 0.00000 0.00031 0.00033 -3.07472 X7 4.95118 -0.00001 0.00000 -0.00164 -0.00166 4.94953 Y7 4.34909 0.00000 0.00000 0.00088 0.00081 4.34990 Z7 -0.00018 0.00001 0.00000 0.00048 0.00049 0.00031 X8 -4.95045 0.00000 0.00000 0.00127 0.00126 -4.94919 Y8 4.34963 -0.00001 0.00000 0.00078 0.00066 4.35029 Z8 0.00048 -0.00001 0.00000 -0.00049 -0.00048 0.00000 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 27 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 23 14:36:31 2013.