Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/81057/Gau-15554.inp" -scrdir="/home/scan-user-1/run/81057/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 15555. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 20-Oct-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5458663.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=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; -------------------------------------- Al2Cl4Br2 A Frequency Analysis C2h sym -------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Cl 0. 0. 1.6275 Cl 0. 0. -1.6275 Cl -2.6889 -1.74816 0. Cl 2.6889 1.74816 0. Br -0.79699 3.29194 0. Br 0.79699 -3.29194 0. Al 0.60939 1.50419 0. Al -0.60939 -1.50419 0. 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 17 0 0.000000 0.000000 1.627498 2 17 0 0.000000 0.000000 -1.627498 3 17 0 -2.688905 -1.748161 0.000000 4 17 0 2.688905 1.748161 0.000000 5 35 0 -0.796988 3.291936 0.000000 6 35 0 0.796988 -3.291936 0.000000 7 13 0 0.609390 1.504193 0.000000 8 13 0 -0.609390 -1.504193 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.254996 0.000000 3 Cl 3.596530 3.596530 0.000000 4 Cl 3.596530 3.596530 6.414445 0.000000 5 Br 3.757763 3.757763 5.383487 3.812439 0.000000 6 Br 3.757763 3.757763 3.812439 5.383487 6.774078 7 Al 2.298413 2.298413 4.632123 2.093777 2.274626 8 Al 2.298413 2.298413 2.093777 4.632123 4.799797 6 7 8 6 Br 0.000000 7 Al 4.799797 0.000000 8 Al 2.274626 3.245892 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2H[C2(Cl.Cl),SGH(Al2Br2Cl2)] Deg. of freedom 6 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 1.627498 2 17 0 0.000000 0.000000 -1.627498 3 17 0 -3.024756 -1.066362 0.000000 4 17 0 3.024756 1.066362 0.000000 5 35 0 0.000000 3.387039 0.000000 6 35 0 0.000000 -3.387039 0.000000 7 13 0 0.946224 1.318565 0.000000 8 13 0 -0.946224 -1.318565 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6236927 0.2263801 0.1891217 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 17 No pseudopotential on this center. 2 17 No pseudopotential on this center. 3 17 No pseudopotential on this center. 4 17 No pseudopotential on this center. 5 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 6 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 7 13 No pseudopotential on this center. 8 13 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 0.2518010000D+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 **** 2 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 **** 3 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 5 0 S 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 **** 6 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 7 0 S 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 **** 8 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 **** There are 45 symmetry adapted cartesian basis functions of AG symmetry. There are 20 symmetry adapted cartesian basis functions of BG symmetry. There are 23 symmetry adapted cartesian basis functions of AU symmetry. There are 42 symmetry adapted cartesian basis functions of BU symmetry. There are 42 symmetry adapted basis functions of AG symmetry. There are 20 symmetry adapted basis functions of BG symmetry. There are 22 symmetry adapted basis functions of AU symmetry. There are 40 symmetry adapted basis functions of BU symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 823.8950178318 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.62D-03 NBF= 42 20 22 40 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 42 20 22 40 ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (AG) (BU) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (BG) (BU) (AG) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (BU) (BG) (AU) (AG) (BU) (AU) (AG) (BU) (AG) (BU) (AG) (AG) (BG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (AU) (BU) (AU) (BG) (AG) (BG) (BU) Virtual (AG) (BU) (AU) (BU) (AG) (BU) (BG) (AG) (AG) (BU) (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BG) (AG) (BU) (AU) (AU) (BG) (AG) (BU) (BG) (AU) (BU) (AG) (AG) (BG) (AU) (BU) (BG) (BU) (AU) (BG) (AG) (BU) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (AU) (BG) (AG) (BU) (AU) (BG) (AU) (AG) (BU) (AG) (BG) (AU) (AG) (BU) (BU) (AG) (AU) (BG) (AG) (BU) (BU) (AG) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=37730512. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41631613 A.U. after 12 cycles NFock= 12 Conv=0.64D-08 -V/T= 2.0097 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 124 NBasis= 124 NAE= 54 NBE= 54 NFC= 0 NFV= 0 NROrb= 124 NOA= 54 NOB= 54 NVA= 70 NVB= 70 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 6 Len= 172 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=37662158. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 15. 15 vectors produced by pass 0 Test12= 2.52D-14 6.67D-09 XBig12= 1.01D+02 3.23D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 2.52D-14 6.67D-09 XBig12= 8.93D+00 8.70D-01. 15 vectors produced by pass 2 Test12= 2.52D-14 6.67D-09 XBig12= 2.87D-01 1.30D-01. 15 vectors produced by pass 3 Test12= 2.52D-14 6.67D-09 XBig12= 1.36D-02 2.40D-02. 15 vectors produced by pass 4 Test12= 2.52D-14 6.67D-09 XBig12= 8.23D-05 1.87D-03. 15 vectors produced by pass 5 Test12= 2.52D-14 6.67D-09 XBig12= 2.22D-07 1.04D-04. 13 vectors produced by pass 6 Test12= 2.52D-14 6.67D-09 XBig12= 5.69D-10 4.01D-06. 3 vectors produced by pass 7 Test12= 2.52D-14 6.67D-09 XBig12= 1.12D-12 2.04D-07. 1 vectors produced by pass 8 Test12= 2.52D-14 6.67D-09 XBig12= 2.06D-15 7.82D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 107 with 15 vectors. Isotropic polarizability for W= 0.000000 104.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (AG) (BU) (BU) (BG) (AU) (AG) (BU) (BG) (BU) (AG) (BG) (AU) (BU) (AG) (AG) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (BG) (BU) (AG) (AU) (BU) (BG) (AG) (BU) (AU) (AG) (BU) (BG) (AU) (BG) (AG) (BU) Virtual (AG) (BU) (AU) (BU) (AG) (BG) (BU) (AG) (AG) (BG) (BU) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (BG) (AG) (AU) (AG) (BU) (BG) (AU) (AG) (BU) (BG) (AU) (BU) (AG) (AG) (AU) (BG) (BU) (BU) (AU) (BG) (BG) (AG) (AU) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (AU) (BG) (AU) (AG) (AG) (BU) (AU) (BG) (BU) (AG) (BG) (AU) (AG) (BU) (BU) (AG) (AU) (BG) (AG) (BU) (BU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -101.59180-101.59178-101.53724-101.53723 -56.16349 Alpha occ. eigenvalues -- -56.16347 -9.52752 -9.52747 -9.47100 -9.47098 Alpha occ. eigenvalues -- -7.28550 -7.28548 -7.28462 -7.28461 -7.28119 Alpha occ. eigenvalues -- -7.28116 -7.23062 -7.23062 -7.22596 -7.22595 Alpha occ. eigenvalues -- -7.22574 -7.22574 -4.25133 -4.25131 -2.80531 Alpha occ. eigenvalues -- -2.80531 -2.80452 -2.80449 -2.80281 -2.80280 Alpha occ. eigenvalues -- -0.91060 -0.88771 -0.83729 -0.83555 -0.78032 Alpha occ. eigenvalues -- -0.77931 -0.51119 -0.50841 -0.46388 -0.43346 Alpha occ. eigenvalues -- -0.42998 -0.41232 -0.40893 -0.40137 -0.38861 Alpha occ. eigenvalues -- -0.37179 -0.35665 -0.35273 -0.34933 -0.34826 Alpha occ. eigenvalues -- -0.32585 -0.32054 -0.32037 -0.31846 Alpha virt. eigenvalues -- -0.06389 -0.04774 -0.03208 0.01407 0.01976 Alpha virt. eigenvalues -- 0.02802 0.03040 0.05050 0.08434 0.11546 Alpha virt. eigenvalues -- 0.13243 0.14620 0.15187 0.16966 0.18323 Alpha virt. eigenvalues -- 0.19611 0.27907 0.32942 0.33018 0.33247 Alpha virt. eigenvalues -- 0.33679 0.35198 0.37258 0.37429 0.37833 Alpha virt. eigenvalues -- 0.41237 0.43371 0.44141 0.47424 0.47874 Alpha virt. eigenvalues -- 0.49369 0.52522 0.53261 0.53314 0.53583 Alpha virt. eigenvalues -- 0.54347 0.55213 0.55372 0.58854 0.61790 Alpha virt. eigenvalues -- 0.61942 0.63473 0.63952 0.64570 0.64674 Alpha virt. eigenvalues -- 0.67043 0.68872 0.74329 0.79836 0.80542 Alpha virt. eigenvalues -- 0.81852 0.84457 0.84682 0.84804 0.85497 Alpha virt. eigenvalues -- 0.85651 0.86734 0.89808 0.95093 0.95464 Alpha virt. eigenvalues -- 0.96892 0.97989 1.05149 1.06554 1.09192 Alpha virt. eigenvalues -- 1.14449 1.25522 1.25844 19.29793 19.40995 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cl 16.884188 -0.049992 -0.018499 -0.018499 -0.018004 -0.018004 2 Cl -0.049992 16.884188 -0.018499 -0.018499 -0.018004 -0.018004 3 Cl -0.018499 -0.018499 16.822983 -0.000003 0.000002 -0.017323 4 Cl -0.018499 -0.018499 -0.000003 16.822983 -0.017323 0.000002 5 Br -0.018004 -0.018004 0.000002 -0.017323 6.756398 -0.000003 6 Br -0.018004 -0.018004 -0.017323 0.000002 -0.000003 6.756398 7 Al 0.199076 0.199076 -0.004645 0.419898 0.448378 -0.001686 8 Al 0.199076 0.199076 0.419898 -0.004645 -0.001686 0.448378 7 8 1 Cl 0.199076 0.199076 2 Cl 0.199076 0.199076 3 Cl -0.004645 0.419898 4 Cl 0.419898 -0.004645 5 Br 0.448378 -0.001686 6 Br -0.001686 0.448378 7 Al 11.291166 -0.044274 8 Al -0.044274 11.291166 Mulliken charges: 1 1 Cl -0.159341 2 Cl -0.159341 3 Cl -0.183912 4 Cl -0.183912 5 Br -0.149757 6 Br -0.149757 7 Al 0.493011 8 Al 0.493011 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl -0.159341 2 Cl -0.159341 3 Cl -0.183912 4 Cl -0.183912 5 Br -0.149757 6 Br -0.149757 7 Al 0.493011 8 Al 0.493011 APT charges: 1 1 Cl -0.722748 2 Cl -0.722748 3 Cl -0.580671 4 Cl -0.580671 5 Br -0.519432 6 Br -0.519432 7 Al 1.822851 8 Al 1.822851 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Cl -0.722748 2 Cl -0.722748 3 Cl -0.580671 4 Cl -0.580671 5 Br -0.519432 6 Br -0.519432 7 Al 1.822851 8 Al 1.822851 Electronic spatial extent (au): = 2637.2697 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -114.8589 YY= -116.6705 ZZ= -102.9108 XY= -0.8489 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.3788 YY= -5.1905 ZZ= 8.5693 XY= -0.8489 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1719.1854 YYYY= -2782.4708 ZZZZ= -521.5119 XXXY= -371.3827 XXXZ= 0.0000 YYYX= -363.6100 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -735.9253 XXZZ= -364.0724 YYZZ= -530.7547 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -103.8423 N-N= 8.238950178318D+02 E-N=-7.231217916998D+03 KE= 2.329923578917D+03 Symmetry AG KE= 1.006872139330D+03 Symmetry BG KE= 1.577370021004D+02 Symmetry AU KE= 4.362802812033D+02 Symmetry BU KE= 7.290341562831D+02 Exact polarizability: 109.410 -3.618 126.974 0.000 0.000 78.177 Approx polarizability: 149.241 -17.821 165.671 0.000 0.000 111.072 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- 0.0038 0.0039 0.0049 2.1842 2.5978 4.2656 Low frequencies --- 18.1600 49.0752 72.9209 Diagonal vibrational polarizability: 77.1054803 94.0722125 41.3300547 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 BU AU AG Frequencies -- 18.1600 49.0752 72.9208 Red. masses -- 43.7947 46.9557 52.2150 Frc consts -- 0.0085 0.0666 0.1636 IR Inten -- 0.4733 0.0719 0.0000 Atom AN X Y Z X Y Z X Y Z 1 17 0.36 -0.13 0.00 0.00 0.00 0.17 0.00 0.00 -0.07 2 17 0.36 -0.13 0.00 0.00 0.00 0.17 0.00 0.00 0.07 3 17 0.18 0.44 0.00 0.00 0.00 0.55 0.06 -0.48 0.00 4 17 0.18 0.44 0.00 0.00 0.00 0.55 -0.06 0.48 0.00 5 35 -0.28 -0.15 0.00 0.00 0.00 -0.38 0.23 0.39 0.00 6 35 -0.28 -0.15 0.00 0.00 0.00 -0.38 -0.23 -0.39 0.00 7 13 0.13 0.04 0.00 0.00 0.00 0.16 -0.10 0.22 0.00 8 13 0.13 0.04 0.00 0.00 0.00 0.16 0.10 -0.22 0.00 4 5 6 AG BG AU Frequencies -- 105.0508 109.6197 117.3012 Red. masses -- 39.5326 36.5407 34.6974 Frc consts -- 0.2570 0.2587 0.2813 IR Inten -- 0.0000 0.0000 8.6704 Atom AN X Y Z X Y Z X Y Z 1 17 0.00 0.00 0.04 -0.46 0.45 0.00 0.00 0.00 0.45 2 17 0.00 0.00 -0.04 0.46 -0.45 0.00 0.00 0.00 0.45 3 17 0.34 0.48 0.00 0.00 0.00 0.22 0.00 0.00 -0.41 4 17 -0.34 -0.48 0.00 0.00 0.00 -0.22 0.00 0.00 -0.41 5 35 -0.09 0.24 0.00 0.00 0.00 0.14 0.00 0.00 -0.13 6 35 0.09 -0.24 0.00 0.00 0.00 -0.14 0.00 0.00 -0.13 7 13 -0.27 0.12 0.00 0.00 0.00 -0.11 0.00 0.00 0.33 8 13 0.27 -0.12 0.00 0.00 0.00 0.11 0.00 0.00 0.33 7 8 9 BU BG BU Frequencies -- 119.8314 156.9144 159.7109 Red. masses -- 37.6701 31.2852 39.3962 Frc consts -- 0.3187 0.4539 0.5921 IR Inten -- 12.7564 0.0000 6.3253 Atom AN X Y Z X Y Z X Y Z 1 17 -0.14 -0.29 0.00 0.28 0.26 0.00 0.42 -0.39 0.00 2 17 -0.14 -0.29 0.00 -0.28 -0.26 0.00 0.42 -0.39 0.00 3 17 -0.17 0.47 0.00 0.00 0.00 -0.27 -0.22 -0.20 0.00 4 17 -0.17 0.47 0.00 0.00 0.00 0.27 -0.22 -0.20 0.00 5 35 0.22 -0.01 0.00 0.00 0.00 0.09 -0.03 0.24 0.00 6 35 0.22 -0.01 0.00 0.00 0.00 -0.09 -0.03 0.24 0.00 7 13 -0.24 -0.20 0.00 0.00 0.00 -0.52 -0.17 0.07 0.00 8 13 -0.24 -0.20 0.00 0.00 0.00 0.52 -0.17 0.07 0.00 10 11 12 AG BG BU Frequencies -- 191.7020 263.2399 279.8609 Red. masses -- 36.5409 31.0233 37.8639 Frc consts -- 0.7912 1.2666 1.7473 IR Inten -- 0.0000 0.0000 29.2134 Atom AN X Y Z X Y Z X Y Z 1 17 0.00 0.00 -0.27 -0.29 -0.40 0.00 0.35 0.38 0.00 2 17 0.00 0.00 0.27 0.29 0.40 0.00 0.35 0.38 0.00 3 17 -0.41 0.17 0.00 0.00 0.00 0.04 -0.38 0.02 0.00 4 17 0.41 -0.17 0.00 0.00 0.00 -0.04 -0.38 0.02 0.00 5 35 -0.15 0.17 0.00 0.00 0.00 -0.01 0.09 -0.18 0.00 6 35 0.15 -0.17 0.00 0.00 0.00 0.01 0.09 -0.18 0.00 7 13 0.36 0.23 0.00 0.00 0.00 -0.50 -0.21 0.01 0.00 8 13 -0.36 -0.23 0.00 0.00 0.00 0.50 -0.21 0.01 0.00 13 14 15 AG AU BU Frequencies -- 307.6681 412.6092 420.9895 Red. masses -- 36.4755 29.3583 30.1933 Frc consts -- 2.0343 2.9448 3.1528 IR Inten -- 0.0000 149.1041 438.3851 Atom AN X Y Z X Y Z X Y Z 1 17 0.00 0.00 0.63 0.00 0.00 0.38 0.10 0.18 0.00 2 17 0.00 0.00 -0.63 0.00 0.00 0.38 0.10 0.18 0.00 3 17 -0.24 0.00 0.00 0.00 0.00 0.04 0.16 0.00 0.00 4 17 0.24 0.00 0.00 0.00 0.00 0.04 0.16 0.00 0.00 5 35 -0.06 0.13 0.00 0.00 0.00 0.02 -0.06 0.13 0.00 6 35 0.06 -0.13 0.00 0.00 0.00 0.02 -0.06 0.13 0.00 7 13 0.08 -0.12 0.00 0.00 0.00 -0.59 -0.17 -0.62 0.00 8 13 -0.08 0.12 0.00 0.00 0.00 -0.59 -0.17 -0.62 0.00 16 17 18 AG AG BU Frequencies -- 459.1860 574.1751 579.0636 Red. masses -- 29.6326 29.3893 29.3558 Frc consts -- 3.6813 5.7086 5.7996 IR Inten -- 0.0000 0.0000 316.1272 Atom AN X Y Z X Y Z X Y Z 1 17 0.00 0.00 0.19 0.00 0.00 0.03 0.02 0.00 0.00 2 17 0.00 0.00 -0.19 0.00 0.00 -0.03 0.02 0.00 0.00 3 17 0.09 0.01 0.00 0.36 -0.04 0.00 0.34 -0.05 0.00 4 17 -0.09 -0.01 0.00 -0.36 0.04 0.00 0.34 -0.05 0.00 5 35 0.05 -0.13 0.00 -0.03 0.05 0.00 0.03 -0.06 0.00 6 35 -0.05 0.13 0.00 0.03 -0.05 0.00 0.03 -0.06 0.00 7 13 0.13 0.65 0.00 0.58 -0.16 0.00 -0.57 0.24 0.00 8 13 -0.13 -0.65 0.00 -0.58 0.16 0.00 -0.57 0.24 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 17 and mass 34.96885 Atom 2 has atomic number 17 and mass 34.96885 Atom 3 has atomic number 17 and mass 34.96885 Atom 4 has atomic number 17 and mass 34.96885 Atom 5 has atomic number 35 and mass 78.91834 Atom 6 has atomic number 35 and mass 78.91834 Atom 7 has atomic number 13 and mass 26.98154 Atom 8 has atomic number 13 and mass 26.98154 Molecular mass: 351.67517 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 2893.638407972.174039542.75090 X 0.21070 0.97755 0.00000 Y 0.97755 -0.21070 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02993 0.01086 0.00908 Rotational constants (GHZ): 0.62369 0.22638 0.18912 Zero-point vibrational energy 26300.4 (Joules/Mol) 6.28594 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 26.13 70.61 104.92 151.14 157.72 (Kelvin) 168.77 172.41 225.76 229.79 275.82 378.74 402.66 442.67 593.65 605.71 660.67 826.11 833.14 Zero-point correction= 0.010017 (Hartree/Particle) Thermal correction to Energy= 0.022565 Thermal correction to Enthalpy= 0.023509 Thermal correction to Gibbs Free Energy= -0.033476 Sum of electronic and zero-point Energies= -2352.406299 Sum of electronic and thermal Energies= -2352.393751 Sum of electronic and thermal Enthalpies= -2352.392807 Sum of electronic and thermal Free Energies= -2352.449793 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.160 36.767 119.936 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 32.376 Vibrational 12.382 30.805 44.093 Vibration 1 0.593 1.986 6.826 Vibration 2 0.595 1.978 4.854 Vibration 3 0.599 1.967 4.073 Vibration 4 0.605 1.945 3.358 Vibration 5 0.606 1.942 3.276 Vibration 6 0.608 1.935 3.144 Vibration 7 0.609 1.933 3.103 Vibration 8 0.621 1.895 2.587 Vibration 9 0.622 1.892 2.553 Vibration 10 0.634 1.851 2.211 Vibration 11 0.670 1.740 1.640 Vibration 12 0.680 1.711 1.535 Vibration 13 0.698 1.659 1.375 Vibration 14 0.776 1.443 0.917 Vibration 15 0.783 1.425 0.889 Vibration 16 0.817 1.341 0.768 Vibration 17 0.930 1.087 0.496 Vibration 18 0.936 1.077 0.487 Q Log10(Q) Ln(Q) Total Bot 0.250072D+16 15.398066 35.455357 Total V=0 0.101318D+21 20.005686 46.064794 Vib (Bot) 0.363274D+01 0.560234 1.289987 Vib (Bot) 1 0.114074D+02 1.057187 2.434263 Vib (Bot) 2 0.421275D+01 0.624566 1.438116 Vib (Bot) 3 0.282717D+01 0.451352 1.039277 Vib (Bot) 4 0.195165D+01 0.290402 0.668676 Vib (Bot) 5 0.186854D+01 0.271502 0.625155 Vib (Bot) 6 0.174324D+01 0.241357 0.555744 Vib (Bot) 7 0.170544D+01 0.231837 0.533824 Vib (Bot) 8 0.128959D+01 0.110453 0.254326 Vib (Bot) 9 0.126593D+01 0.102411 0.235810 Vib (Bot) 10 0.104337D+01 0.018438 0.042455 Vib (Bot) 11 0.736669D+00 -0.132728 -0.305617 Vib (Bot) 12 0.687041D+00 -0.163017 -0.375361 Vib (Bot) 13 0.615430D+00 -0.210822 -0.485434 Vib (Bot) 14 0.427950D+00 -0.368607 -0.848748 Vib (Bot) 15 0.416772D+00 -0.380102 -0.875216 Vib (Bot) 16 0.370661D+00 -0.431023 -0.992466 Vib (Bot) 17 0.266940D+00 -0.573587 -1.320732 Vib (Bot) 18 0.263399D+00 -0.579385 -1.334084 Vib (V=0) 0.147182D+06 5.167855 11.899425 Vib (V=0) 1 0.119184D+02 1.076216 2.478080 Vib (V=0) 2 0.474232D+01 0.675991 1.556526 Vib (V=0) 3 0.337104D+01 0.527765 1.215223 Vib (V=0) 4 0.251468D+01 0.400483 0.922146 Vib (V=0) 5 0.243428D+01 0.386370 0.889650 Vib (V=0) 6 0.231353D+01 0.364274 0.838773 Vib (V=0) 7 0.227723D+01 0.357406 0.822958 Vib (V=0) 8 0.188313D+01 0.274880 0.632935 Vib (V=0) 9 0.186110D+01 0.269769 0.621167 Vib (V=0) 10 0.165699D+01 0.219319 0.505001 Vib (V=0) 11 0.139033D+01 0.143117 0.329539 Vib (V=0) 12 0.134972D+01 0.130244 0.299898 Vib (V=0) 13 0.129294D+01 0.111578 0.256919 Vib (V=0) 14 0.115813D+01 0.063759 0.146811 Vib (V=0) 15 0.115092D+01 0.061046 0.140563 Vib (V=0) 16 0.112241D+01 0.050150 0.115475 Vib (V=0) 17 0.106680D+01 0.028081 0.064659 Vib (V=0) 18 0.106514D+01 0.027405 0.063103 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.265561D+07 6.424164 14.792184 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000000000 0.000000000 -0.000021931 2 17 0.000000000 0.000000000 0.000021931 3 17 0.000006546 0.000011134 0.000000000 4 17 -0.000006546 -0.000011134 0.000000000 5 35 -0.000002469 -0.000003266 0.000000000 6 35 0.000002469 0.000003266 0.000000000 7 13 0.000012304 -0.000022082 0.000000000 8 13 -0.000012304 0.000022082 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022082 RMS 0.000010422 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00059 0.00476 0.01078 0.01696 0.01726 Eigenvalues --- 0.01926 0.02250 0.02973 0.03873 0.05388 Eigenvalues --- 0.08322 0.11730 0.13743 0.19207 0.23277 Eigenvalues --- 0.26912 0.38051 0.38871 Angle between quadratic step and forces= 62.92 degrees. ClnCor: largest displacement from symmetrization is 4.80D-11 for atom 6. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 8.88D-16 for atom 3. TrRot= 0.000000 0.000000 0.000000 -0.000008 0.000000 -0.000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 3.07553 -0.00002 0.00000 -0.00004 -0.00004 3.07549 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z2 -3.07553 0.00002 0.00000 0.00004 0.00004 -3.07549 X3 -5.08129 0.00001 0.00000 0.00000 -0.00005 -5.08135 Y3 -3.30355 0.00001 0.00000 0.00043 0.00051 -3.30304 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 5.08129 -0.00001 0.00000 0.00000 0.00005 5.08135 Y4 3.30355 -0.00001 0.00000 -0.00043 -0.00051 3.30304 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X5 -1.50609 0.00000 0.00000 -0.00048 -0.00038 -1.50647 Y5 6.22086 0.00000 0.00000 -0.00068 -0.00066 6.22020 Z5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X6 1.50609 0.00000 0.00000 0.00048 0.00038 1.50647 Y6 -6.22086 0.00000 0.00000 0.00068 0.00066 -6.22020 Z6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X7 1.15158 0.00001 0.00000 0.00005 0.00010 1.15168 Y7 2.84251 -0.00002 0.00000 -0.00030 -0.00032 2.84220 Z7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X8 -1.15158 -0.00001 0.00000 -0.00005 -0.00010 -1.15168 Y8 -2.84251 0.00002 0.00000 0.00030 0.00032 -2.84220 Z8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000655 0.001800 YES RMS Displacement 0.000281 0.001200 YES Predicted change in Energy=-1.854407D-08 Optimization completed. -- Stationary point found. 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File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Oct 20 12:48:26 2013.