Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/66626/Gau-3090.inp -scrdir=/home/scan-user-1/run/66626/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 3091. 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 22-Nov-2012 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2974303.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; ------------------- lm2510_dimer3_cisBr ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: Al -1.62277 0.46006 0.00014 Al 1.62293 0.46012 0.00009 Cl -2.61832 2.30205 -0.00057 Br 2.76411 -1.50754 -0.00016 Cl -0.0004 0.44999 1.62707 Cl -0.00001 0.44982 -1.6271 Cl 2.61832 2.30212 0.00042 Br -2.76397 -1.5076 0.00017 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 -1.622772 0.460060 0.000143 2 13 0 1.622925 0.460117 0.000087 3 17 0 -2.618324 2.302050 -0.000566 4 35 0 2.764110 -1.507543 -0.000164 5 17 0 -0.000395 0.449991 1.627065 6 17 0 -0.000012 0.449818 -1.627096 7 17 0 2.618320 2.302124 0.000417 8 35 0 -2.763966 -1.507600 0.000166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245697 0.000000 3 Cl 2.093813 4.623950 0.000000 4 Br 4.807930 2.274640 6.594209 0.000000 5 Cl 2.297626 2.298332 3.596228 3.757965 0.000000 6 Cl 2.298121 2.298207 3.596098 3.757465 3.254161 7 Cl 4.623858 2.093753 5.236644 3.812456 3.596394 8 Br 2.274645 4.807985 3.812433 5.528076 3.757165 6 7 8 6 Cl 0.000000 7 Cl 3.596595 0.000000 8 Br 3.757514 6.594164 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 1.622772 0.460060 -0.000143 2 13 0 -1.622925 0.460117 -0.000087 3 17 0 2.618324 2.302050 0.000566 4 35 0 -2.764110 -1.507543 0.000164 5 17 0 0.000395 0.449991 -1.627065 6 17 0 0.000012 0.449818 1.627096 7 17 0 -2.618320 2.302124 -0.000417 8 35 0 2.763966 -1.507600 -0.000166 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5382742 0.2511082 0.1957940 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 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 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 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 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 825.9376394024 Hartrees. Warning! Br atom 4 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= 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=37523808. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41626676 A.U. after 12 cycles Convg = 0.5962D-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 1.19D-01. 24 vectors produced by pass 3 Test12= 1.40D-14 3.70D-09 XBig12= 8.51D-03 1.84D-02. 24 vectors produced by pass 4 Test12= 1.40D-14 3.70D-09 XBig12= 2.04D-05 1.09D-03. 23 vectors produced by pass 5 Test12= 1.40D-14 3.70D-09 XBig12= 5.41D-08 7.05D-05. 9 vectors produced by pass 6 Test12= 1.40D-14 3.70D-09 XBig12= 5.72D-11 1.46D-06. 3 vectors produced by pass 7 Test12= 1.40D-14 3.70D-09 XBig12= 1.07D-13 4.68D-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 -- -101.59183-101.59178-101.53729-101.53723 -56.16350 Alpha occ. eigenvalues -- -56.16343 -9.52755 -9.52748 -9.47104 -9.47098 Alpha occ. eigenvalues -- -7.28553 -7.28548 -7.28465 -7.28461 -7.28122 Alpha occ. eigenvalues -- -7.28116 -7.23066 -7.23061 -7.22600 -7.22595 Alpha occ. eigenvalues -- -7.22578 -7.22573 -4.25133 -4.25128 -2.80533 Alpha occ. eigenvalues -- -2.80527 -2.80453 -2.80446 -2.80282 -2.80277 Alpha occ. eigenvalues -- -0.91066 -0.88775 -0.83721 -0.83566 -0.78015 Alpha occ. eigenvalues -- -0.77942 -0.51124 -0.50845 -0.46393 -0.43579 Alpha occ. eigenvalues -- -0.42582 -0.41235 -0.41202 -0.40141 -0.38668 Alpha occ. eigenvalues -- -0.37258 -0.35484 -0.35259 -0.35065 -0.34941 Alpha occ. eigenvalues -- -0.32294 -0.32277 -0.31974 -0.31903 Alpha virt. eigenvalues -- -0.06380 -0.04767 -0.03208 0.01409 0.01955 Alpha virt. eigenvalues -- 0.02804 0.03035 0.05135 0.08363 0.11548 Alpha virt. eigenvalues -- 0.13386 0.14619 0.14935 0.17135 0.18199 Alpha virt. eigenvalues -- 0.19674 0.27898 0.32834 0.33001 0.33491 Alpha virt. eigenvalues -- 0.33675 0.34871 0.37522 0.37702 0.37836 Alpha virt. eigenvalues -- 0.40933 0.43203 0.43770 0.47850 0.47931 Alpha virt. eigenvalues -- 0.50576 0.51283 0.52096 0.53706 0.54157 Alpha virt. eigenvalues -- 0.54403 0.55278 0.55283 0.58692 0.61770 Alpha virt. eigenvalues -- 0.61976 0.63109 0.64141 0.65060 0.65093 Alpha virt. eigenvalues -- 0.66715 0.69179 0.74053 0.79899 0.80704 Alpha virt. eigenvalues -- 0.81573 0.84441 0.84530 0.85543 0.85674 Alpha virt. eigenvalues -- 0.85769 0.86034 0.89708 0.95225 0.95326 Alpha virt. eigenvalues -- 0.97359 0.97549 1.05756 1.06516 1.09205 Alpha virt. eigenvalues -- 1.14470 1.25503 1.25852 19.15922 19.51529 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.290010 -0.043754 0.420072 -0.002334 0.199197 0.199043 2 Al -0.043754 11.289951 -0.004527 0.449392 0.198981 0.199076 3 Cl 0.420072 -0.004527 16.823599 -0.000003 -0.018417 -0.018425 4 Br -0.002334 0.449392 -0.000003 6.755188 -0.018054 -0.018078 5 Cl 0.199197 0.198981 -0.018417 -0.018054 16.883959 -0.050092 6 Cl 0.199043 0.199076 -0.018425 -0.018078 -0.050092 16.884190 7 Cl -0.004526 0.420081 0.000022 -0.017285 -0.018410 -0.018403 8 Br 0.449403 -0.002333 -0.017287 0.000005 -0.018088 -0.018074 7 8 1 Al -0.004526 0.449403 2 Al 0.420081 -0.002333 3 Cl 0.000022 -0.017287 4 Br -0.017285 0.000005 5 Cl -0.018410 -0.018088 6 Cl -0.018403 -0.018074 7 Cl 16.823454 -0.000003 8 Br -0.000003 6.755288 Mulliken atomic charges: 1 1 Al 0.492888 2 Al 0.493132 3 Cl -0.185035 4 Br -0.148830 5 Cl -0.159077 6 Cl -0.159238 7 Cl -0.184929 8 Br -0.148911 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.492888 2 Al 0.493132 3 Cl -0.185035 4 Br -0.148830 5 Cl -0.159077 6 Cl -0.159238 7 Cl -0.184929 8 Br -0.148911 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 Al 1.822817 2 Al 1.822905 3 Cl -0.584132 4 Br -0.516264 5 Cl -0.722443 6 Cl -0.722480 7 Cl -0.584063 8 Br -0.516341 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Al 1.822817 2 Al 1.822905 3 Cl -0.584132 4 Br -0.516264 5 Cl -0.722443 6 Cl -0.722480 7 Cl -0.584063 8 Br -0.516341 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 2830.1508 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0035 Y= 0.1664 Z= -0.0018 Tot= 0.1664 Quadrupole moment (field-independent basis, Debye-Ang): XX= -116.8687 YY= -114.5107 ZZ= -102.9067 XY= -0.0015 XZ= -0.0019 YZ= -0.0011 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4400 YY= -3.0820 ZZ= 8.5220 XY= -0.0015 XZ= -0.0019 YZ= -0.0011 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0305 YYY= -115.0224 ZZZ= -0.0047 XYY= -0.0152 XXY= -37.7823 XXZ= -0.0020 XZZ= -0.0045 YZZ= -32.7050 YYZ= 0.0004 XYZ= -0.0048 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3098.9481 YYYY= -1427.2558 ZZZZ= -521.2846 XXXY= -0.0046 XXXZ= -0.0472 YYYX= -0.0104 YYYZ= 0.0000 ZZZX= -0.0299 ZZZY= -0.0038 XXYY= -767.8101 XXZZ= -572.9803 YYZZ= -330.3494 XXYZ= -0.0037 YYXZ= -0.0149 ZZXY= -0.0007 N-N= 8.259376394024D+02 E-N=-7.235302153326D+03 KE= 2.329923496859D+03 Exact polarizability: 117.723 0.001 118.533 0.000 -0.001 78.133 Approx polarizability: 143.348 0.003 171.523 0.000 -0.002 110.999 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 --- -4.3883 -2.5246 0.0032 0.0040 0.0041 1.0099 Low frequencies --- 17.1336 50.9061 78.5303 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 -- 17.1335 50.9060 78.5303 Red. masses -- 51.6800 43.2911 42.3697 Frc consts -- 0.0089 0.0661 0.1539 IR Inten -- 0.4374 0.0000 0.0222 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.09 0.00 0.00 0.00 0.12 0.13 -0.03 0.00 2 13 0.00 0.09 0.00 0.00 0.00 -0.12 -0.13 -0.03 0.00 3 17 0.37 -0.11 0.00 0.00 0.00 0.61 0.55 -0.25 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 35 -0.41 -0.15 0.00 0.00 0.00 -0.31 0.29 0.06 0.00 4 5 6 A A A Frequencies -- 98.9761 103.1334 120.5021 Red. masses -- 41.9901 37.9334 38.6272 Frc consts -- 0.2424 0.2377 0.3305 IR Inten -- 0.1711 2.7572 12.9252 Atom AN X Y Z X Y Z X Y Z 1 13 0.15 0.36 0.00 0.00 0.00 -0.25 0.28 0.01 0.00 2 13 0.15 -0.36 0.00 0.00 0.00 -0.25 0.28 -0.01 0.00 3 17 0.38 0.25 0.00 0.00 0.00 0.03 -0.37 0.38 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 35 -0.30 0.15 0.00 0.00 0.00 0.21 -0.06 -0.23 0.00 7 8 9 A A A Frequencies -- 122.7033 156.7419 158.4420 Red. masses -- 34.1947 31.3214 41.2708 Frc consts -- 0.3033 0.4534 0.6104 IR Inten -- 5.9877 0.0000 5.1392 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.00 0.25 0.00 0.00 0.53 -0.06 0.15 0.00 2 13 0.00 0.00 0.25 0.00 0.00 -0.53 0.06 0.15 0.00 3 17 0.00 0.00 -0.43 0.00 0.00 -0.26 0.30 -0.05 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 35 0.00 0.00 -0.05 0.00 0.00 -0.09 -0.17 0.22 0.00 10 11 12 A A A Frequencies -- 193.9266 263.9465 278.9053 Red. masses -- 35.0489 31.0096 38.3018 Frc consts -- 0.7766 1.2729 1.7554 IR Inten -- 1.5912 0.0009 25.4148 Atom AN X Y Z X Y Z X Y Z 1 13 0.39 0.18 0.00 0.00 0.00 0.50 -0.10 -0.18 0.00 2 13 -0.39 0.18 0.00 0.00 0.00 -0.50 -0.10 0.18 0.00 3 17 0.14 0.42 0.00 0.00 0.00 0.04 -0.20 -0.32 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 35 0.02 -0.18 0.00 0.00 0.00 0.01 -0.11 0.19 0.00 13 14 15 A A A Frequencies -- 308.7113 413.2414 420.0005 Red. masses -- 36.3715 29.3586 30.2072 Frc consts -- 2.0423 2.9539 3.1395 IR Inten -- 2.2158 149.1113 411.0449 Atom AN X Y Z X Y Z X Y Z 1 13 0.05 -0.13 0.00 -0.01 0.00 0.59 0.60 -0.22 0.01 2 13 -0.05 -0.13 0.00 -0.01 0.00 0.59 0.60 0.22 0.01 3 17 -0.15 -0.20 0.00 0.00 0.00 -0.04 -0.09 -0.12 0.00 4 35 0.07 0.12 0.00 0.00 0.00 -0.02 -0.08 -0.12 0.00 5 17 0.00 0.04 0.63 0.00 0.00 -0.38 -0.21 0.00 -0.01 6 17 0.00 0.04 -0.63 0.00 0.00 -0.38 -0.21 0.00 -0.01 7 17 0.15 -0.20 0.00 0.00 0.00 -0.04 -0.09 0.12 0.00 8 35 -0.07 0.12 0.00 0.00 0.00 -0.02 -0.08 0.12 0.00 16 17 18 A A A Frequencies -- 461.2064 570.3435 582.3734 Red. masses -- 29.5954 29.4405 29.3168 Frc consts -- 3.7091 5.6424 5.8583 IR Inten -- 34.5536 32.2023 277.7703 Atom AN X Y Z X Y Z X Y Z 1 13 0.61 -0.25 0.00 0.15 0.59 0.00 0.19 0.58 0.00 2 13 -0.61 -0.25 0.00 0.15 -0.59 0.00 -0.19 0.58 0.00 3 17 -0.07 -0.08 0.00 -0.17 -0.32 0.00 -0.16 -0.31 0.00 4 35 0.07 0.11 0.00 0.03 0.06 0.00 -0.03 -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 35 -0.07 0.11 0.00 0.03 -0.06 0.00 0.02 -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 17 and mass 34.96885 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 35 and mass 78.91834 Molecular mass: 351.67517 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 3352.828887187.106039217.55194 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 0.01205 0.00940 Rotational constants (GHZ): 0.53827 0.25111 0.19579 Zero-point vibrational energy 26316.2 (Joules/Mol) 6.28972 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 24.65 73.24 112.99 142.40 148.39 (Kelvin) 173.38 176.54 225.52 227.96 279.02 379.76 401.28 444.17 594.56 604.29 663.57 820.60 837.90 Zero-point correction= 0.010023 (Hartree/Particle) Thermal correction to Energy= 0.022568 Thermal correction to Enthalpy= 0.023512 Thermal correction to Gibbs Free Energy= -0.034143 Sum of electronic and zero-point Energies= -2352.406243 Sum of electronic and thermal Energies= -2352.393699 Sum of electronic and thermal Enthalpies= -2352.392755 Sum of electronic and thermal Free Energies= -2352.450410 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.161 36.762 121.344 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 33.762 Vibrational 12.384 30.800 44.115 Vibration 1 0.593 1.986 6.941 Vibration 2 0.595 1.977 4.782 Vibration 3 0.600 1.964 3.927 Vibration 4 0.604 1.950 3.474 Vibration 5 0.605 1.947 3.394 Vibration 6 0.609 1.932 3.092 Vibration 7 0.610 1.930 3.057 Vibration 8 0.620 1.895 2.589 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 1.095 0.504 Vibration 18 0.939 1.069 0.481 Q Log10(Q) Ln(Q) Total Bot 0.506494D+16 15.704574 36.161119 Total V=0 0.206522D+21 20.314966 46.776938 Vib (Bot) 0.366243D+01 0.563770 1.298128 Vib (Bot) 1 0.120913D+02 1.082473 2.492486 Vib (Bot) 2 0.406052D+01 0.608582 1.401311 Vib (Bot) 3 0.262307D+01 0.418809 0.964344 Vib (Bot) 4 0.207392D+01 0.316791 0.729438 Vib (Bot) 5 0.198870D+01 0.298570 0.687482 Vib (Bot) 6 0.169569D+01 0.229346 0.528088 Vib (Bot) 7 0.166441D+01 0.221260 0.509469 Vib (Bot) 8 0.129108D+01 0.110953 0.255478 Vib (Bot) 9 0.127657D+01 0.106044 0.244175 Vib (Bot) 10 0.103055D+01 0.013071 0.030097 Vib (Bot) 11 0.734438D+00 -0.134045 -0.308649 Vib (Bot) 12 0.689742D+00 -0.161313 -0.371438 Vib (Bot) 13 0.612981D+00 -0.212553 -0.489422 Vib (Bot) 14 0.427092D+00 -0.369478 -0.850755 Vib (Bot) 15 0.418069D+00 -0.378752 -0.872108 Vib (Bot) 16 0.368421D+00 -0.433655 -0.998528 Vib (Bot) 17 0.269755D+00 -0.569030 -1.310240 Vib (Bot) 18 0.261035D+00 -0.583301 -1.343101 Vib (V=0) 0.149335D+06 5.174161 11.913946 Vib (V=0) 1 0.126016D+02 1.100427 2.533827 Vib (V=0) 2 0.459119D+01 0.661925 1.524139 Vib (V=0) 3 0.317029D+01 0.501100 1.153825 Vib (V=0) 4 0.263334D+01 0.420506 0.968252 Vib (V=0) 5 0.255059D+01 0.406641 0.936326 Vib (V=0) 6 0.226787D+01 0.355618 0.818840 Vib (V=0) 7 0.223789D+01 0.349838 0.805532 Vib (V=0) 8 0.188452D+01 0.275200 0.633671 Vib (V=0) 9 0.187099D+01 0.272072 0.626470 Vib (V=0) 10 0.164544D+01 0.216283 0.498010 Vib (V=0) 11 0.138848D+01 0.142540 0.328211 Vib (V=0) 12 0.135191D+01 0.130947 0.301516 Vib (V=0) 13 0.129104D+01 0.110940 0.255449 Vib (V=0) 14 0.115758D+01 0.063550 0.146329 Vib (V=0) 15 0.115175D+01 0.061359 0.141285 Vib (V=0) 16 0.112108D+01 0.049635 0.114288 Vib (V=0) 17 0.106813D+01 0.028623 0.065906 Vib (V=0) 18 0.106404D+01 0.026957 0.062071 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.533503D+07 6.727137 15.489805 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000030433 -0.000018140 -0.000045129 2 13 -0.000043011 -0.000032978 -0.000014034 3 17 -0.000015332 0.000016244 0.000005845 4 35 -0.000001300 0.000007311 0.000007394 5 17 0.000057089 0.000001030 0.000029079 6 17 0.000022757 0.000003419 0.000015754 7 17 0.000016264 0.000023317 0.000000644 8 35 -0.000006034 -0.000000203 0.000000448 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057089 RMS 0.000023092 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 0.01631 0.01664 Eigenvalues --- 0.01970 0.02234 0.03006 0.03880 0.05399 Eigenvalues --- 0.08372 0.11800 0.13758 0.19266 0.23347 Eigenvalues --- 0.26916 0.37791 0.39098 Angle between quadratic step and forces= 74.72 degrees. Linear search not attempted -- first point. TrRot= 0.000019 0.000047 -0.000006 0.000001 0.000020 0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -3.06659 -0.00003 0.00000 -0.00029 -0.00027 -3.06687 Y1 0.86939 -0.00002 0.00000 -0.00001 0.00003 0.86942 Z1 0.00027 -0.00005 0.00000 -0.00049 -0.00043 -0.00016 X2 3.06688 -0.00004 0.00000 -0.00009 -0.00007 3.06681 Y2 0.86950 -0.00003 0.00000 -0.00004 0.00001 0.86951 Z2 0.00016 -0.00001 0.00000 0.00008 0.00001 0.00018 X3 -4.94792 -0.00002 0.00000 -0.00154 -0.00153 -4.94944 Y3 4.35024 0.00002 0.00000 -0.00059 -0.00055 4.34969 Z3 -0.00107 0.00001 0.00000 0.00059 0.00069 -0.00038 X4 5.22341 0.00000 0.00000 -0.00092 -0.00089 5.22252 Y4 -2.84884 0.00001 0.00000 -0.00050 -0.00044 -2.84929 Z4 -0.00031 0.00001 0.00000 0.00085 0.00073 0.00042 X5 -0.00075 0.00006 0.00000 0.00047 0.00055 -0.00020 Y5 0.85036 0.00000 0.00000 0.00089 0.00093 0.85129 Z5 3.07471 0.00003 0.00000 0.00004 0.00003 3.07474 X6 -0.00002 0.00002 0.00000 0.00021 0.00017 0.00014 Y6 0.85003 0.00000 0.00000 0.00101 0.00106 0.85109 Z6 -3.07477 0.00002 0.00000 0.00005 0.00005 -3.07472 X7 4.94791 0.00002 0.00000 0.00136 0.00137 4.94928 Y7 4.35038 0.00002 0.00000 -0.00060 -0.00054 4.34984 Z7 0.00079 0.00000 0.00000 -0.00051 -0.00062 0.00017 X8 -5.22314 -0.00001 0.00000 0.00065 0.00068 -5.22246 Y8 -2.84895 0.00000 0.00000 -0.00053 -0.00049 -2.84944 Z8 0.00031 0.00000 0.00000 -0.00057 -0.00047 -0.00016 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.001526 0.001800 YES RMS Displacement 0.000668 0.001200 YES Predicted change in Energy=-4.893636D-08 Optimization completed. -- Stationary point found. 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File lengths (MBytes): RWF= 27 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 22 12:12:59 2012.