Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/69941/Gau-4450.inp -scrdir=/home/scan-user-1/run/69941/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 4451. 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.3686943.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 3 freq ------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: Al -1.27459 0.52217 -0.19331 Al 1.98536 -0.23867 -0.24187 Br 0.40966 0.2417 1.61472 Br -2.8216 -1.14502 -0.11785 Cl 0.31263 0.05491 -1.79456 Cl 3.38795 1.30476 -0.41772 Cl 2.56052 -2.2505 -0.19966 Cl -1.83886 2.53383 -0.33706 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 -1.274585 0.522167 -0.193310 2 13 0 1.985362 -0.238672 -0.241873 3 35 0 0.409656 0.241697 1.614715 4 35 0 -2.821600 -1.145022 -0.117849 5 17 0 0.312628 0.054906 -1.794560 6 17 0 3.387946 1.304757 -0.417720 7 17 0 2.560517 -2.250497 -0.199658 8 17 0 -1.838859 2.533830 -0.337058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.347908 0.000000 3 Br 2.486822 2.482040 0.000000 4 Br 2.275625 4.893234 3.919921 0.000000 5 Cl 2.302516 2.301101 3.415767 3.751609 0.000000 6 Cl 4.733075 2.092925 3.759136 6.682051 3.593800 7 Cl 4.732411 2.092851 3.758881 5.495084 3.593272 8 Cl 2.094244 4.724457 3.757541 3.814156 3.591417 6 7 8 6 Cl 0.000000 7 Cl 3.656777 0.000000 8 Cl 5.369974 6.501013 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 -1.274585 0.522167 -0.193310 2 13 0 1.985362 -0.238672 -0.241873 3 35 0 0.409656 0.241697 1.614715 4 35 0 -2.821600 -1.145022 -0.117849 5 17 0 0.312628 0.054906 -1.794560 6 17 0 3.387946 1.304757 -0.417720 7 17 0 2.560517 -2.250497 -0.199658 8 17 0 -1.838859 2.533830 -0.337058 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5548860 0.2692539 0.2382204 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 790.8858997858 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= 693 LenP2D= 4115. 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=37524089. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41109931 A.U. after 12 cycles Convg = 0.7414D-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= 693 LenP2D= 4115. LDataN: DoStor=T MaxTD1= 6 Len= 172 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes 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=37079543. 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= 9.50D+01 3.05D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 1.40D-14 3.70D-09 XBig12= 1.01D+01 6.93D-01. 24 vectors produced by pass 2 Test12= 1.40D-14 3.70D-09 XBig12= 1.44D-01 6.64D-02. 24 vectors produced by pass 3 Test12= 1.40D-14 3.70D-09 XBig12= 3.60D-03 1.31D-02. 24 vectors produced by pass 4 Test12= 1.40D-14 3.70D-09 XBig12= 5.48D-06 4.38D-04. 23 vectors produced by pass 5 Test12= 1.40D-14 3.70D-09 XBig12= 1.08D-08 1.65D-05. 4 vectors produced by pass 6 Test12= 1.40D-14 3.70D-09 XBig12= 1.34D-11 5.35D-07. 3 vectors produced by pass 7 Test12= 1.40D-14 3.70D-09 XBig12= 1.67D-14 1.69D-08. Inverted reduced A of dimension 150 with in-core refinement. Isotropic polarizability for W= 0.000000 106.03 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 -- -101.59196-101.53750-101.53707-101.53700 -56.16137 Alpha occ. eigenvalues -- -56.16104 -9.52765 -9.47127 -9.47083 -9.47078 Alpha occ. eigenvalues -- -7.28577 -7.28468 -7.28131 -7.23091 -7.23047 Alpha occ. eigenvalues -- -7.23042 -7.22622 -7.22601 -7.22579 -7.22573 Alpha occ. eigenvalues -- -7.22558 -7.22553 -4.25039 -4.24902 -2.80432 Alpha occ. eigenvalues -- -2.80357 -2.80319 -2.80230 -2.80173 -2.80025 Alpha occ. eigenvalues -- -0.90109 -0.84316 -0.83839 -0.83123 -0.82854 Alpha occ. eigenvalues -- -0.77972 -0.50594 -0.49658 -0.44596 -0.43212 Alpha occ. eigenvalues -- -0.42674 -0.40574 -0.39827 -0.39197 -0.38526 Alpha occ. eigenvalues -- -0.36602 -0.35885 -0.35621 -0.35052 -0.34868 Alpha occ. eigenvalues -- -0.34404 -0.33881 -0.32219 -0.31884 Alpha virt. eigenvalues -- -0.06706 -0.05426 -0.03097 0.01308 0.01842 Alpha virt. eigenvalues -- 0.02909 0.02980 0.04928 0.08648 0.11695 Alpha virt. eigenvalues -- 0.13433 0.14709 0.15642 0.17580 0.18227 Alpha virt. eigenvalues -- 0.20599 0.29661 0.32480 0.33237 0.33571 Alpha virt. eigenvalues -- 0.33703 0.34490 0.36734 0.39390 0.39701 Alpha virt. eigenvalues -- 0.43024 0.43555 0.44025 0.46703 0.47130 Alpha virt. eigenvalues -- 0.49451 0.50942 0.51700 0.53548 0.53898 Alpha virt. eigenvalues -- 0.56057 0.57063 0.58867 0.59652 0.60953 Alpha virt. eigenvalues -- 0.61456 0.62799 0.64021 0.64568 0.65284 Alpha virt. eigenvalues -- 0.66670 0.68800 0.74481 0.81034 0.82834 Alpha virt. eigenvalues -- 0.83897 0.85055 0.85180 0.85417 0.85527 Alpha virt. eigenvalues -- 0.85965 0.87232 0.91803 0.92487 0.93953 Alpha virt. eigenvalues -- 0.96252 0.97552 1.00928 1.05265 1.09494 Alpha virt. eigenvalues -- 1.23109 1.24796 1.27597 19.27207 19.58457 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.308516 -0.041182 0.216691 0.443714 0.191632 -0.004088 2 Al -0.041182 11.287598 0.220415 -0.002373 0.196526 0.418384 3 Br 0.216691 0.220415 6.802810 -0.017980 -0.048835 -0.017802 4 Br 0.443714 -0.002373 -0.017980 6.761979 -0.018385 -0.000002 5 Cl 0.191632 0.196526 -0.048835 -0.018385 16.896487 -0.018362 6 Cl -0.004088 0.418384 -0.017802 -0.000002 -0.018362 16.823051 7 Cl -0.004019 0.417760 -0.017892 0.000021 -0.018476 -0.017277 8 Cl 0.413516 -0.004826 -0.017843 -0.017177 -0.018505 0.000043 7 8 1 Al -0.004019 0.413516 2 Al 0.417760 -0.004826 3 Br -0.017892 -0.017843 4 Br 0.000021 -0.017177 5 Cl -0.018476 -0.018505 6 Cl -0.017277 0.000043 7 Cl 16.822849 -0.000002 8 Cl -0.000002 16.829358 Mulliken atomic charges: 1 1 Al 0.475221 2 Al 0.507698 3 Br -0.119565 4 Br -0.149797 5 Cl -0.162083 6 Cl -0.183946 7 Cl -0.182963 8 Cl -0.184564 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.475221 2 Al 0.507698 3 Br -0.119565 4 Br -0.149797 5 Cl -0.162083 6 Cl -0.183946 7 Cl -0.182963 8 Cl -0.184564 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 Al 1.824328 2 Al 1.845790 3 Br -0.673126 4 Br -0.524750 5 Cl -0.721220 6 Cl -0.582295 7 Cl -0.578780 8 Cl -0.589947 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Al 1.824328 2 Al 1.845790 3 Br -0.673126 4 Br -0.524750 5 Cl -0.721220 6 Cl -0.582295 7 Cl -0.578780 8 Cl -0.589947 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 3151.7527 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1130 Y= 0.0669 Z= -0.0455 Tot= 0.1390 Quadrupole moment (field-independent basis, Debye-Ang): XX= -116.2127 YY= -114.3311 ZZ= -103.5565 XY= 0.2039 XZ= 0.3065 YZ= 0.5636 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.8460 YY= -2.9643 ZZ= 7.8103 XY= 0.2039 XZ= 0.3065 YZ= 0.5636 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -90.3566 YYY= -34.6325 ZZZ= 48.6249 XYY= -30.2126 XXY= -11.2667 XXZ= 21.1880 XZZ= -26.3869 YZZ= -10.2269 YYZ= 19.2197 XYZ= -0.1751 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3049.6384 YYYY= -1301.0900 ZZZZ= -635.6408 XXXY= 117.4837 XXXZ= 41.7457 YYYX= 138.7975 YYYZ= 17.5438 ZZZX= 32.4217 ZZZY= 18.7422 XXYY= -733.7424 XXZZ= -583.1840 YYZZ= -327.4570 XXYZ= 8.2227 YYXZ= 10.7613 ZZXY= 33.8481 N-N= 7.908858997857D+02 E-N=-7.165827916445D+03 KE= 2.329888258831D+03 Exact polarizability: 122.996 2.396 110.465 -0.784 -1.204 84.614 Approx polarizability: 152.572 8.944 156.839 -0.692 -1.665 122.542 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4115. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -2.9946 -1.4699 -0.0020 0.0022 0.0034 3.0781 Low frequencies --- 17.0168 55.9574 80.0483 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 -- 17.0132 55.9572 80.0483 Red. masses -- 42.7268 41.0703 42.8125 Frc consts -- 0.0073 0.0758 0.1616 IR Inten -- 0.3958 0.0395 0.1263 Atom AN X Y Z X Y Z X Y Z 1 13 -0.03 0.07 0.02 0.01 0.02 -0.14 0.10 0.15 -0.03 2 13 -0.06 -0.03 0.00 0.01 0.01 -0.01 -0.25 -0.03 -0.01 3 35 0.02 0.26 -0.01 -0.09 -0.08 -0.07 -0.13 -0.10 0.09 4 35 0.26 -0.20 -0.04 0.04 0.02 0.35 0.39 -0.10 0.02 5 17 0.03 0.38 -0.02 0.09 0.11 -0.09 -0.10 -0.02 -0.11 6 17 0.30 -0.35 0.05 0.05 0.03 0.56 -0.49 0.17 -0.12 7 17 -0.52 -0.17 -0.04 -0.02 -0.01 -0.47 -0.35 -0.05 0.06 8 17 -0.37 -0.02 0.10 -0.01 -0.01 -0.52 0.46 0.25 -0.06 4 5 6 A A A Frequencies -- 92.2245 106.8535 109.6274 Red. masses -- 45.0049 36.5694 43.3479 Frc consts -- 0.2255 0.2460 0.3069 IR Inten -- 0.5442 0.0158 5.1476 Atom AN X Y Z X Y Z X Y Z 1 13 0.01 -0.13 0.13 -0.01 0.32 0.00 0.03 0.04 0.27 2 13 -0.06 -0.07 0.02 -0.06 -0.35 0.02 0.02 0.03 0.14 3 35 0.16 0.39 0.11 -0.04 0.03 -0.03 0.10 -0.11 0.40 4 35 -0.07 -0.08 -0.18 0.23 0.14 -0.03 0.00 0.06 -0.14 5 17 -0.15 -0.46 0.10 -0.09 -0.18 0.06 0.00 0.14 0.31 6 17 -0.18 0.07 0.33 -0.27 -0.17 0.07 -0.02 0.01 -0.37 7 17 -0.08 -0.09 -0.49 0.47 -0.21 -0.08 -0.06 -0.01 -0.26 8 17 0.25 -0.07 0.09 -0.48 0.20 0.06 -0.19 -0.08 -0.57 7 8 9 A A A Frequencies -- 121.1471 148.9209 154.3022 Red. masses -- 41.4688 35.4340 36.7775 Frc consts -- 0.3586 0.4630 0.5159 IR Inten -- 7.5617 5.1322 6.2890 Atom AN X Y Z X Y Z X Y Z 1 13 0.22 -0.07 -0.01 0.21 -0.14 -0.40 -0.03 -0.13 -0.02 2 13 0.08 -0.07 -0.10 0.15 -0.01 0.39 -0.05 -0.33 0.05 3 35 0.34 -0.09 -0.07 -0.23 0.07 0.07 0.05 0.16 0.00 4 35 -0.02 0.18 -0.02 0.02 0.12 0.08 -0.16 -0.10 0.03 5 17 0.13 -0.02 -0.14 0.44 -0.13 -0.03 0.19 0.62 -0.03 6 17 -0.35 0.35 0.21 -0.05 0.11 -0.28 -0.40 -0.06 -0.05 7 17 -0.39 -0.20 0.25 -0.11 -0.10 -0.28 0.29 -0.27 0.03 8 17 -0.34 -0.24 -0.02 -0.09 -0.20 0.26 0.22 -0.07 -0.04 10 11 12 A A A Frequencies -- 185.7806 211.1002 257.4465 Red. masses -- 35.9465 33.3193 39.6844 Frc consts -- 0.7310 0.8748 1.5497 IR Inten -- 0.8959 21.1024 9.6866 Atom AN X Y Z X Y Z X Y Z 1 13 -0.31 0.21 -0.02 0.14 -0.07 0.63 -0.13 0.21 -0.10 2 13 0.39 -0.06 0.25 0.23 -0.09 -0.53 0.18 -0.06 -0.42 3 35 0.05 -0.04 -0.22 -0.29 0.07 -0.08 0.00 0.01 0.33 4 35 -0.07 -0.17 0.00 0.05 0.07 -0.01 -0.15 -0.17 0.03 5 17 0.10 -0.05 0.47 0.15 0.00 0.13 0.28 -0.13 -0.47 6 17 0.02 0.30 -0.08 0.06 0.17 -0.02 0.11 0.16 0.01 7 17 -0.15 -0.26 -0.04 -0.01 -0.19 0.01 0.02 -0.18 0.03 8 17 0.01 0.36 -0.03 0.05 -0.18 -0.01 -0.13 0.39 0.03 13 14 15 A A A Frequencies -- 289.0814 384.4210 424.1173 Red. masses -- 34.0535 29.9444 30.3746 Frc consts -- 1.6767 2.6072 3.2191 IR Inten -- 47.9445 153.7648 274.3346 Atom AN X Y Z X Y Z X Y Z 1 13 -0.04 0.10 0.29 0.23 0.09 0.56 0.85 0.12 -0.15 2 13 -0.38 0.08 -0.07 0.05 0.02 0.59 0.15 -0.05 -0.13 3 35 0.07 -0.03 -0.11 -0.02 -0.01 -0.10 -0.04 0.00 -0.01 4 35 -0.06 -0.06 0.01 -0.06 -0.06 -0.02 -0.14 -0.14 0.01 5 17 0.64 -0.15 0.12 -0.07 -0.02 -0.47 -0.15 0.03 0.20 6 17 -0.22 -0.28 -0.01 0.04 0.04 -0.05 -0.09 -0.10 0.02 7 17 -0.08 0.34 -0.05 0.02 -0.06 -0.05 -0.04 0.14 0.01 8 17 -0.06 0.14 0.00 -0.04 0.10 -0.05 -0.09 0.19 -0.01 16 17 18 A A A Frequencies -- 492.8531 574.4364 614.5420 Red. masses -- 29.9258 29.4077 29.1092 Frc consts -- 4.2828 5.7174 6.4772 IR Inten -- 106.6143 121.8867 197.1638 Atom AN X Y Z X Y Z X Y Z 1 13 -0.24 -0.07 0.05 -0.04 0.85 -0.05 0.00 0.09 -0.01 2 13 0.75 -0.17 0.01 0.03 -0.09 0.01 0.19 0.83 -0.05 3 35 -0.01 0.01 0.03 0.00 -0.01 0.01 0.00 -0.01 0.00 4 35 0.04 0.04 0.00 -0.06 -0.07 0.00 -0.01 -0.01 0.00 5 17 -0.05 0.01 -0.12 0.00 -0.02 -0.02 0.00 -0.01 0.00 6 17 -0.29 -0.29 0.03 0.01 0.02 0.00 -0.24 -0.27 0.03 7 17 -0.13 0.38 -0.01 -0.02 0.06 0.00 0.09 -0.35 0.01 8 17 0.01 -0.01 0.00 0.13 -0.48 0.03 0.01 -0.05 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 -- 3252.454116702.748857575.92986 X 0.99971 -0.02339 -0.00576 Y 0.02331 0.99962 -0.01501 Z 0.00611 0.01487 0.99987 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02663 0.01292 0.01143 Rotational constants (GHZ): 0.55489 0.26925 0.23822 Zero-point vibrational energy 25838.6 (Joules/Mol) 6.17557 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 24.48 80.51 115.17 132.69 153.74 (Kelvin) 157.73 174.30 214.26 222.01 267.30 303.73 370.41 415.92 553.10 610.21 709.10 826.48 884.19 Zero-point correction= 0.009841 (Hartree/Particle) Thermal correction to Energy= 0.022544 Thermal correction to Enthalpy= 0.023488 Thermal correction to Gibbs Free Energy= -0.034446 Sum of electronic and zero-point Energies= -2352.401258 Sum of electronic and thermal Energies= -2352.388555 Sum of electronic and thermal Enthalpies= -2352.387611 Sum of electronic and thermal Free Energies= -2352.445545 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.147 36.861 121.933 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 33.468 Vibrational 12.369 30.899 44.999 Vibration 1 0.593 1.986 6.955 Vibration 2 0.596 1.975 4.595 Vibration 3 0.600 1.963 3.890 Vibration 4 0.602 1.955 3.612 Vibration 5 0.606 1.944 3.325 Vibration 6 0.606 1.942 3.276 Vibration 7 0.609 1.932 3.082 Vibration 8 0.618 1.904 2.686 Vibration 9 0.620 1.898 2.618 Vibration 10 0.632 1.859 2.270 Vibration 11 0.643 1.824 2.034 Vibration 12 0.667 1.750 1.679 Vibration 13 0.686 1.694 1.479 Vibration 14 0.753 1.503 1.022 Vibration 15 0.786 1.418 0.878 Vibration 16 0.849 1.266 0.676 Vibration 17 0.931 1.087 0.496 Vibration 18 0.974 1.001 0.425 Q Log10(Q) Ln(Q) Total Bot 0.698384D+16 15.844094 36.482375 Total V=0 0.234861D+21 20.370812 46.905527 Vib (Bot) 0.585639D+01 0.767630 1.767533 Vib (Bot) 1 0.121768D+02 1.085534 2.499534 Vib (Bot) 2 0.369205D+01 0.567268 1.306182 Vib (Bot) 3 0.257272D+01 0.410393 0.944965 Vib (Bot) 4 0.222852D+01 0.348017 0.801339 Vib (Bot) 5 0.191802D+01 0.282852 0.651292 Vib (Bot) 6 0.186840D+01 0.271470 0.625083 Vib (Bot) 7 0.168640D+01 0.226962 0.522598 Vib (Bot) 8 0.136201D+01 0.134181 0.308962 Vib (Bot) 9 0.131245D+01 0.118083 0.271895 Vib (Bot) 10 0.107893D+01 0.032994 0.075971 Vib (Bot) 11 0.940447D+00 -0.026666 -0.061400 Vib (Bot) 12 0.755399D+00 -0.121824 -0.280510 Vib (Bot) 13 0.661852D+00 -0.179239 -0.412714 Vib (Bot) 14 0.468873D+00 -0.328945 -0.757423 Vib (Bot) 15 0.412705D+00 -0.384360 -0.885022 Vib (Bot) 16 0.335582D+00 -0.474201 -1.091889 Vib (Bot) 17 0.266749D+00 -0.573897 -1.321447 Vib (Bot) 18 0.239337D+00 -0.620991 -1.429884 Vib (V=0) 0.196946D+06 5.294347 12.190685 Vib (V=0) 1 0.126871D+02 1.103362 2.540584 Vib (V=0) 2 0.422575D+01 0.625904 1.441197 Vib (V=0) 3 0.312086D+01 0.494274 1.138108 Vib (V=0) 4 0.278393D+01 0.444658 1.023862 Vib (V=0) 5 0.248212D+01 0.394822 0.909112 Vib (V=0) 6 0.243415D+01 0.386347 0.889596 Vib (V=0) 7 0.225896D+01 0.353909 0.814907 Vib (V=0) 8 0.195089D+01 0.290232 0.668284 Vib (V=0) 9 0.190447D+01 0.279773 0.644201 Vib (V=0) 10 0.168916D+01 0.227670 0.524229 Vib (V=0) 11 0.156510D+01 0.194542 0.447950 Vib (V=0) 12 0.140588D+01 0.147950 0.340667 Vib (V=0) 13 0.132949D+01 0.123684 0.284793 Vib (V=0) 14 0.118545D+01 0.073883 0.170123 Vib (V=0) 15 0.114833D+01 0.060065 0.138305 Vib (V=0) 16 0.110218D+01 0.042251 0.097286 Vib (V=0) 17 0.106671D+01 0.028045 0.064575 Vib (V=0) 18 0.105433D+01 0.022977 0.052906 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.460041D+07 6.662796 15.341656 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000003219 0.000008135 0.000098415 2 13 0.000010455 0.000004170 0.000020282 3 35 -0.000033478 0.000003889 -0.000020529 4 35 -0.000033790 0.000006951 -0.000007352 5 17 0.000042316 -0.000010778 -0.000097090 6 17 0.000018943 -0.000010085 0.000006857 7 17 0.000015899 -0.000002908 -0.000003355 8 17 -0.000023564 0.000000627 0.000002773 ------------------------------------------------------------------- Cartesian Forces: Max 0.000098415 RMS 0.000032773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00050 0.00500 0.01061 0.01618 0.01626 Eigenvalues --- 0.01991 0.02357 0.02954 0.03580 0.05002 Eigenvalues --- 0.07043 0.11219 0.12346 0.17661 0.23744 Eigenvalues --- 0.28366 0.38225 0.42172 Angle between quadratic step and forces= 60.98 degrees. Linear search not attempted -- first point. TrRot= 0.000163 -0.000088 0.000029 0.000019 0.000003 0.000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.40862 0.00000 0.00000 -0.00040 -0.00028 -2.40889 Y1 0.98675 0.00001 0.00000 -0.00002 -0.00020 0.98655 Z1 -0.36530 0.00010 0.00000 0.00094 0.00097 -0.36433 X2 3.75179 0.00001 0.00000 0.00041 0.00059 3.75238 Y2 -0.45102 0.00000 0.00000 -0.00008 -0.00002 -0.45105 Z2 -0.45707 0.00002 0.00000 -0.00067 -0.00065 -0.45772 X3 0.77414 -0.00003 0.00000 -0.00056 -0.00040 0.77373 Y3 0.45674 0.00000 0.00000 -0.00060 -0.00065 0.45609 Z3 3.05137 -0.00002 0.00000 -0.00055 -0.00052 3.05085 X4 -5.33205 -0.00003 0.00000 -0.00285 -0.00261 -5.33466 Y4 -2.16378 0.00001 0.00000 0.00204 0.00174 -2.16204 Z4 -0.22270 -0.00001 0.00000 -0.00014 -0.00009 -0.22280 X5 0.59078 0.00004 0.00000 0.00018 0.00033 0.59111 Y5 0.10376 -0.00001 0.00000 -0.00080 -0.00087 0.10289 Z5 -3.39123 -0.00010 0.00000 -0.00060 -0.00057 -3.39180 X6 6.40229 0.00002 0.00000 0.00076 0.00083 6.40312 Y6 2.46563 -0.00001 0.00000 -0.00028 -0.00012 2.46551 Z6 -0.78938 0.00001 0.00000 0.00023 0.00023 -0.78914 X7 4.83868 0.00002 0.00000 0.00205 0.00238 4.84106 Y7 -4.25282 0.00000 0.00000 0.00038 0.00048 -4.25235 Z7 -0.37730 0.00000 0.00000 0.00032 0.00033 -0.37696 X8 -3.47494 -0.00002 0.00000 -0.00082 -0.00084 -3.47578 Y8 4.78824 0.00000 0.00000 -0.00013 -0.00035 4.78789 Z8 -0.63695 0.00000 0.00000 0.00026 0.00030 -0.63665 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 14:38:22 2013.