Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/105451/Gau-3572.inp" -scrdir="/home/scan-user-1/run/105451/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 3573. 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 7-Feb-2015 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.8773909.cx1b/rwf ------------------------------------------------------ # freq b3lyp/gen geom=connectivity pseudo=read gfinput ------------------------------------------------------ 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; ---------------------------------------- JNNAlCl2Brisomer2_1_opt_631Gpp_frequency ---------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 1.51962 0.56701 -0.04509 Al -1.51962 -0.56701 0.04509 Cl -0.01468 -0.08861 -1.62476 Cl 0.01468 0.08861 1.62476 Cl -1.81926 -2.63598 0.16137 Cl 1.81926 2.63598 -0.16137 Br 3.269 -0.88542 0.01987 Br -3.269 0.88542 -0.01987 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 1.519622 0.567006 -0.045090 2 13 0 -1.519622 -0.567006 0.045090 3 17 0 -0.014680 -0.088605 -1.624755 4 17 0 0.014680 0.088605 1.624755 5 17 0 -1.819255 -2.635979 0.161371 6 17 0 1.819255 2.635979 -0.161371 7 35 0 3.269003 -0.885416 0.019865 8 35 0 -3.269003 0.885416 -0.019865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245169 0.000000 3 Cl 2.297662 2.298282 0.000000 4 Cl 2.298282 2.297662 3.254471 0.000000 5 Cl 4.631397 2.093789 3.596644 3.595576 0.000000 6 Cl 2.093789 4.631397 3.595576 3.596644 6.413771 7 Br 2.274661 4.799266 3.757959 3.756994 5.382831 8 Br 4.799266 2.274661 3.756994 3.757959 3.812458 6 7 8 6 Cl 0.000000 7 Br 3.812458 0.000000 8 Br 5.382831 6.773695 0.000000 Stoichiometry Al2Br2Cl4 Framework group CI[X(Al2Br2Cl4)] Deg. of freedom 9 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.519622 0.567006 -0.045090 2 13 0 -1.519622 -0.567006 0.045090 3 17 0 -0.014680 -0.088605 -1.624755 4 17 0 0.014680 0.088605 1.624755 5 17 0 -1.819255 -2.635979 0.161371 6 17 0 1.819255 2.635979 -0.161371 7 35 0 3.269003 -0.885416 0.019865 8 35 0 -3.269003 0.885416 -0.019865 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6237775 0.2264235 0.1891514 General basis read from cards: (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 13 No pseudopotential on this center. 2 13 No pseudopotential on this center. 3 17 No pseudopotential on this center. 4 17 No pseudopotential on this center. 5 17 No pseudopotential on this center. 6 17 No pseudopotential on this center. 7 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 8 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 7 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 8 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** There are 65 symmetry adapted cartesian basis functions of AG symmetry. There are 65 symmetry adapted cartesian basis functions of AU symmetry. There are 62 symmetry adapted basis functions of AG symmetry. There are 62 symmetry adapted basis functions of AU symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 823.9870438926 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 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. 2 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= 3.97D-03 NBF= 62 62 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 62 62 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) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) Virtual (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=45143232. 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) = -2352.41629940 A.U. after 12 cycles NFock= 12 Conv=0.49D-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 2 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=45075130. 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= 9.53D+01 3.28D+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= 9.57D+00 8.69D-01. 15 vectors produced by pass 2 Test12= 2.52D-14 6.67D-09 XBig12= 3.11D-01 1.33D-01. 15 vectors produced by pass 3 Test12= 2.52D-14 6.67D-09 XBig12= 1.08D-02 2.35D-02. 15 vectors produced by pass 4 Test12= 2.52D-14 6.67D-09 XBig12= 5.98D-05 1.89D-03. 15 vectors produced by pass 5 Test12= 2.52D-14 6.67D-09 XBig12= 1.66D-07 9.68D-05. 11 vectors produced by pass 6 Test12= 2.52D-14 6.67D-09 XBig12= 4.69D-10 4.20D-06. 3 vectors produced by pass 7 Test12= 2.52D-14 6.67D-09 XBig12= 1.10D-12 2.06D-07. 1 vectors produced by pass 8 Test12= 2.52D-14 6.67D-09 XBig12= 2.69D-15 1.01D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 105 with 15 vectors. Isotropic polarizability for W= 0.000000 104.83 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) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) Virtual (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -101.59185-101.59182-101.53722-101.53721 -56.16347 Alpha occ. eigenvalues -- -56.16345 -9.52758 -9.52752 -9.47098 -9.47097 Alpha occ. eigenvalues -- -7.28555 -7.28553 -7.28467 -7.28466 -7.28124 Alpha occ. eigenvalues -- -7.28121 -7.23060 -7.23060 -7.22594 -7.22594 Alpha occ. eigenvalues -- -7.22573 -7.22572 -4.25131 -4.25129 -2.80530 Alpha occ. eigenvalues -- -2.80529 -2.80451 -2.80448 -2.80280 -2.80279 Alpha occ. eigenvalues -- -0.91070 -0.88779 -0.83728 -0.83554 -0.78030 Alpha occ. eigenvalues -- -0.77929 -0.51125 -0.50849 -0.46396 -0.43353 Alpha occ. eigenvalues -- -0.42998 -0.41238 -0.40893 -0.40143 -0.38859 Alpha occ. eigenvalues -- -0.37179 -0.35664 -0.35272 -0.34932 -0.34824 Alpha occ. eigenvalues -- -0.32584 -0.32053 -0.32036 -0.31845 Alpha virt. eigenvalues -- -0.06384 -0.04766 -0.03205 0.01407 0.01974 Alpha virt. eigenvalues -- 0.02807 0.03037 0.05055 0.08429 0.11544 Alpha virt. eigenvalues -- 0.13243 0.14619 0.15182 0.16959 0.18323 Alpha virt. eigenvalues -- 0.19613 0.27899 0.32942 0.33018 0.33246 Alpha virt. eigenvalues -- 0.33673 0.35194 0.37260 0.37421 0.37830 Alpha virt. eigenvalues -- 0.41234 0.43375 0.44134 0.47425 0.47871 Alpha virt. eigenvalues -- 0.49368 0.52524 0.53270 0.53314 0.53583 Alpha virt. eigenvalues -- 0.54345 0.55199 0.55380 0.58852 0.61790 Alpha virt. eigenvalues -- 0.61941 0.63476 0.63956 0.64569 0.64675 Alpha virt. eigenvalues -- 0.67048 0.68881 0.74319 0.79833 0.80541 Alpha virt. eigenvalues -- 0.81851 0.84457 0.84683 0.84805 0.85499 Alpha virt. eigenvalues -- 0.85654 0.86737 0.89816 0.95096 0.95468 Alpha virt. eigenvalues -- 0.96897 0.97994 1.05162 1.06569 1.09205 Alpha virt. eigenvalues -- 1.14472 1.25525 1.25847 19.29799 19.41007 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.291126 -0.044090 0.199319 0.199050 -0.004651 0.419879 2 Al -0.044090 11.291126 0.199050 0.199319 0.419879 -0.004651 3 Cl 0.199319 0.199050 16.883639 -0.050048 -0.018488 -0.018538 4 Cl 0.199050 0.199319 -0.050048 16.883639 -0.018538 -0.018488 5 Cl -0.004651 0.419879 -0.018488 -0.018538 16.823103 -0.000003 6 Cl 0.419879 -0.004651 -0.018538 -0.018488 -0.000003 16.823103 7 Br 0.448372 -0.001673 -0.017992 -0.018035 0.000001 -0.017323 8 Br -0.001673 0.448372 -0.018035 -0.017992 -0.017323 0.000001 7 8 1 Al 0.448372 -0.001673 2 Al -0.001673 0.448372 3 Cl -0.017992 -0.018035 4 Cl -0.018035 -0.017992 5 Cl 0.000001 -0.017323 6 Cl -0.017323 0.000001 7 Br 6.756431 -0.000003 8 Br -0.000003 6.756431 Mulliken charges: 1 1 Al 0.492667 2 Al 0.492667 3 Cl -0.158907 4 Cl -0.158907 5 Cl -0.183982 6 Cl -0.183982 7 Br -0.149778 8 Br -0.149778 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.492667 2 Al 0.492667 3 Cl -0.158907 4 Cl -0.158907 5 Cl -0.183982 6 Cl -0.183982 7 Br -0.149778 8 Br -0.149778 APT charges: 1 1 Al 1.822524 2 Al 1.822524 3 Cl -0.722293 4 Cl -0.722293 5 Cl -0.580747 6 Cl -0.580747 7 Br -0.519484 8 Br -0.519484 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Al 1.822524 2 Al 1.822524 3 Cl -0.722293 4 Cl -0.722293 5 Cl -0.580747 6 Cl -0.580747 7 Br -0.519484 8 Br -0.519484 Electronic spatial extent (au): = 2636.7314 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= -116.9802 YY= -114.5227 ZZ= -102.9398 XY= -0.2712 XZ= 0.1367 YZ= 0.6411 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4993 YY= -3.0418 ZZ= 8.5411 XY= -0.2712 XZ= 0.1367 YZ= 0.6411 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= -3070.9705 YYYY= -1408.9929 ZZZZ= -524.5389 XXXY= -170.8577 XXXZ= 21.4309 YYYX= -193.3009 YYYZ= 26.1663 ZZZX= 18.3977 ZZZY= 25.9670 XXYY= -744.0560 XXZZ= -572.2532 YYZZ= -323.0986 XXYZ= 10.2045 YYXZ= 9.1703 ZZXY= -47.4894 N-N= 8.239870438926D+02 E-N=-7.231401940053D+03 KE= 2.329924884053D+03 Symmetry AG KE= 1.164609774604D+03 Symmetry AU KE= 1.165315109449D+03 Exact polarizability: 123.886 -7.572 112.331 0.025 -1.829 78.266 Approx polarizability: 155.541 -19.536 159.216 0.704 -2.504 111.189 2 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 --- -2.8945 -1.9782 -0.0032 -0.0029 -0.0018 2.4209 Low frequencies --- 17.7246 49.1796 72.9628 Diagonal vibrational polarizability: 98.4319223 73.8902605 41.3549250 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 AU AU AG Frequencies -- 17.7246 49.1796 72.9626 Red. masses -- 43.7781 46.9601 52.1920 Frc consts -- 0.0081 0.0669 0.1637 IR Inten -- 0.4686 0.0733 0.0000 Atom AN X Y Z X Y Z X Y Z 1 13 0.07 0.11 -0.01 0.00 0.01 0.16 0.19 -0.15 0.01 2 13 0.07 0.11 -0.01 0.00 0.01 0.16 -0.19 0.15 -0.01 3 17 -0.03 0.39 -0.02 0.00 0.01 0.17 0.00 0.00 0.07 4 17 -0.03 0.39 -0.02 0.00 0.01 0.17 0.00 0.00 -0.07 5 17 0.47 0.05 -0.01 0.01 0.03 0.55 -0.44 0.19 -0.01 6 17 0.47 0.05 -0.01 0.01 0.03 0.55 0.44 -0.19 0.01 7 35 -0.22 -0.23 0.02 0.00 -0.02 -0.38 0.44 0.12 -0.01 8 35 -0.22 -0.23 0.02 0.00 -0.02 -0.38 -0.44 -0.12 0.01 4 5 6 AG AG AU Frequencies -- 105.0522 109.3420 117.4265 Red. masses -- 39.5498 36.5438 34.6976 Frc consts -- 0.2572 0.2574 0.2819 IR Inten -- 0.0000 0.0000 8.6519 Atom AN X Y Z X Y Z X Y Z 1 13 0.05 -0.29 0.02 0.00 -0.01 -0.11 0.01 0.02 0.33 2 13 -0.05 0.29 -0.02 0.00 0.01 0.11 0.01 0.02 0.33 3 17 0.00 0.00 -0.04 -0.31 0.56 -0.03 0.01 0.03 0.45 4 17 0.00 0.00 0.04 0.31 -0.56 0.03 0.01 0.03 0.45 5 17 0.55 0.21 -0.02 0.00 0.01 0.22 -0.01 -0.02 -0.41 6 17 -0.55 -0.21 0.02 0.00 -0.01 -0.22 -0.01 -0.02 -0.41 7 35 0.21 -0.15 0.01 0.00 0.01 0.14 0.00 -0.01 -0.13 8 35 -0.21 0.15 -0.01 0.00 -0.01 -0.14 0.00 -0.01 -0.13 7 8 9 AU AG AU Frequencies -- 119.7382 157.2490 159.5594 Red. masses -- 37.6716 31.2900 39.4038 Frc consts -- 0.3182 0.4559 0.5911 IR Inten -- 12.7635 0.0000 6.3602 Atom AN X Y Z X Y Z X Y Z 1 13 0.25 0.18 -0.02 0.01 0.03 0.52 0.03 -0.18 0.01 2 13 0.25 0.18 -0.02 -0.01 -0.03 -0.52 0.03 -0.18 0.01 3 17 0.32 0.05 -0.01 0.33 0.20 -0.01 -0.26 0.50 -0.03 4 17 0.32 0.05 -0.01 -0.33 -0.20 0.01 -0.26 0.50 -0.03 5 17 -0.41 0.29 -0.01 0.00 0.01 0.27 -0.25 -0.16 0.01 6 17 -0.41 0.29 -0.01 0.00 -0.01 -0.27 -0.25 -0.16 0.01 7 35 -0.05 -0.21 0.01 0.00 -0.01 -0.09 0.22 -0.09 0.00 8 35 -0.05 -0.21 0.01 0.00 0.01 0.09 0.22 -0.09 0.00 10 11 12 AG AG AU Frequencies -- 191.7402 263.9783 280.2680 Red. masses -- 36.5408 31.0161 37.8837 Frc consts -- 0.7915 1.2734 1.7533 IR Inten -- 0.0000 0.0000 28.5740 Atom AN X Y Z X Y Z X Y Z 1 13 -0.32 -0.29 0.02 0.00 -0.03 -0.50 -0.04 -0.21 0.01 2 13 0.32 0.29 -0.02 0.00 0.03 0.50 -0.04 -0.21 0.01 3 17 0.00 -0.01 -0.27 0.47 0.18 -0.02 0.46 0.23 -0.02 4 17 0.00 0.01 0.27 -0.47 -0.18 0.02 0.46 0.23 -0.02 5 17 -0.05 0.43 -0.02 0.00 0.00 0.04 -0.08 -0.37 0.02 6 17 0.05 -0.43 0.02 0.00 0.00 -0.04 -0.08 -0.37 0.02 7 35 -0.13 0.19 -0.01 0.00 0.00 -0.01 -0.15 0.13 -0.01 8 35 0.13 -0.19 0.01 0.00 0.00 0.01 -0.15 0.13 -0.01 13 14 15 AG AU AU Frequencies -- 307.8658 413.0039 421.3314 Red. masses -- 36.4801 29.3582 30.1814 Frc consts -- 2.0372 2.9504 3.1567 IR Inten -- 0.0000 149.3846 438.2601 Atom AN X Y Z X Y Z X Y Z 1 13 0.09 -0.11 0.00 -0.02 0.03 0.59 0.64 0.01 0.01 2 13 -0.09 0.11 0.00 -0.02 0.03 0.59 0.64 0.01 0.01 3 17 0.01 0.04 0.63 0.00 -0.02 -0.38 -0.20 -0.05 -0.01 4 17 -0.01 -0.04 -0.63 0.00 -0.02 -0.38 -0.20 -0.05 -0.01 5 17 0.06 0.23 -0.01 0.00 0.00 -0.04 -0.04 -0.15 0.01 6 17 -0.06 -0.23 0.01 0.00 0.00 -0.04 -0.04 -0.15 0.01 7 35 -0.11 0.09 0.00 0.00 0.00 -0.02 -0.11 0.09 0.00 8 35 0.11 -0.09 0.00 0.00 0.00 -0.02 -0.11 0.09 0.00 16 17 18 AG AG AU Frequencies -- 459.3440 574.4125 579.2366 Red. masses -- 29.6280 29.3879 29.3558 Frc consts -- 3.6832 5.7130 5.8030 IR Inten -- 0.0000 0.0000 316.1741 Atom AN X Y Z X Y Z X Y Z 1 13 0.66 -0.04 0.00 0.00 0.60 -0.03 -0.08 0.61 -0.03 2 13 -0.66 0.04 0.00 0.00 -0.60 0.03 -0.08 0.61 -0.03 3 17 0.00 -0.01 -0.19 0.00 0.00 -0.03 0.00 -0.02 0.00 4 17 0.00 0.01 0.19 0.00 0.00 0.03 0.00 -0.02 0.00 5 17 0.04 0.08 -0.01 0.05 0.36 -0.02 -0.04 -0.34 0.02 6 17 -0.04 -0.08 0.01 -0.05 -0.36 0.02 -0.04 -0.34 0.02 7 35 -0.11 0.08 0.00 0.04 -0.04 0.00 0.05 -0.04 0.00 8 35 0.11 -0.08 0.00 -0.04 0.04 0.00 0.05 -0.04 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 13 and mass 26.98154 Atom 2 has atomic number 13 and mass 26.98154 Atom 3 has atomic number 17 and mass 34.96885 Atom 4 has atomic number 17 and mass 34.96885 Atom 5 has atomic number 17 and mass 34.96885 Atom 6 has atomic number 17 and mass 34.96885 Atom 7 has atomic number 35 and mass 78.91834 Atom 8 has atomic number 35 and mass 78.91834 Molecular mass: 351.67517 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 2893.245227970.643109541.25431 X 0.99860 0.05217 0.00885 Y -0.05258 0.99708 0.05529 Z -0.00594 -0.05568 0.99843 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02994 0.01087 0.00908 Rotational constants (GHZ): 0.62378 0.22642 0.18915 Zero-point vibrational energy 26314.3 (Joules/Mol) 6.28928 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 25.50 70.76 104.98 151.15 157.32 (Kelvin) 168.95 172.28 226.25 229.57 275.87 379.81 403.24 442.95 594.22 606.20 660.89 826.45 833.39 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= -2352.406277 Sum of electronic and thermal Energies= -2352.393731 Sum of electronic and thermal Enthalpies= -2352.392787 Sum of electronic and thermal Free Energies= -2352.450442 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.162 36.761 121.345 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 33.753 Vibrational 12.384 30.800 44.126 Vibration 1 0.593 1.986 6.874 Vibration 2 0.595 1.978 4.850 Vibration 3 0.599 1.967 4.072 Vibration 4 0.605 1.945 3.358 Vibration 5 0.606 1.942 3.281 Vibration 6 0.608 1.935 3.142 Vibration 7 0.609 1.933 3.105 Vibration 8 0.621 1.895 2.583 Vibration 9 0.621 1.892 2.555 Vibration 10 0.634 1.851 2.211 Vibration 11 0.671 1.739 1.635 Vibration 12 0.680 1.710 1.532 Vibration 13 0.698 1.659 1.374 Vibration 14 0.777 1.442 0.916 Vibration 15 0.784 1.424 0.887 Vibration 16 0.817 1.340 0.768 Vibration 17 0.931 1.087 0.496 Vibration 18 0.936 1.076 0.487 Q Log10(Q) Ln(Q) Total Bot 0.506511D+16 15.704589 36.161152 Total V=0 0.206375D+21 20.314657 46.776226 Vib (Bot) 0.367987D+01 0.565833 1.302878 Vib (Bot) 1 0.116878D+02 1.067734 2.458548 Vib (Bot) 2 0.420376D+01 0.623638 1.435979 Vib (Bot) 3 0.282553D+01 0.451101 1.038698 Vib (Bot) 4 0.195162D+01 0.290396 0.668662 Vib (Bot) 5 0.187339D+01 0.272629 0.627751 Vib (Bot) 6 0.174133D+01 0.240881 0.554649 Vib (Bot) 7 0.170681D+01 0.232184 0.534624 Vib (Bot) 8 0.128672D+01 0.109484 0.252095 Vib (Bot) 9 0.126720D+01 0.102844 0.236806 Vib (Bot) 10 0.104315D+01 0.018345 0.042242 Vib (Bot) 11 0.734338D+00 -0.134104 -0.308785 Vib (Bot) 12 0.685896D+00 -0.163742 -0.377030 Vib (Bot) 13 0.614964D+00 -0.211150 -0.486191 Vib (Bot) 14 0.427414D+00 -0.369151 -0.850001 Vib (Bot) 15 0.416325D+00 -0.380568 -0.876290 Vib (Bot) 16 0.370486D+00 -0.431229 -0.992941 Vib (Bot) 17 0.266766D+00 -0.573869 -1.321382 Vib (Bot) 18 0.263275D+00 -0.579590 -1.334555 Vib (V=0) 0.149934D+06 5.175901 11.917952 Vib (V=0) 1 0.121985D+02 1.086307 2.501315 Vib (V=0) 2 0.473339D+01 0.675172 1.554642 Vib (V=0) 3 0.336943D+01 0.527557 1.214745 Vib (V=0) 4 0.251466D+01 0.400478 0.922136 Vib (V=0) 5 0.243897D+01 0.387206 0.891575 Vib (V=0) 6 0.231169D+01 0.363930 0.837980 Vib (V=0) 7 0.227854D+01 0.357656 0.823533 Vib (V=0) 8 0.188045D+01 0.274262 0.631512 Vib (V=0) 9 0.186227D+01 0.270043 0.621797 Vib (V=0) 10 0.165679D+01 0.219267 0.504880 Vib (V=0) 11 0.138840D+01 0.142514 0.328151 Vib (V=0) 12 0.134879D+01 0.129946 0.299212 Vib (V=0) 13 0.129258D+01 0.111457 0.256639 Vib (V=0) 14 0.115779D+01 0.063628 0.146510 Vib (V=0) 15 0.115064D+01 0.060938 0.140314 Vib (V=0) 16 0.112230D+01 0.050110 0.115382 Vib (V=0) 17 0.106671D+01 0.028048 0.064583 Vib (V=0) 18 0.106508D+01 0.027382 0.063049 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.530993D+07 6.725088 15.485088 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000028378 0.000007678 0.000013803 2 13 -0.000028378 -0.000007678 -0.000013803 3 17 0.000007453 -0.000026656 -0.000037358 4 17 -0.000007453 0.000026656 0.000037358 5 17 0.000003924 0.000001244 0.000002496 6 17 -0.000003924 -0.000001244 -0.000002496 7 35 -0.000003096 0.000007246 -0.000007471 8 35 0.000003096 -0.000007246 0.000007471 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037358 RMS 0.000016727 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 --- 0.00056 0.00478 0.01079 0.01692 0.01728 Eigenvalues --- 0.01930 0.02247 0.02985 0.03867 0.05391 Eigenvalues --- 0.08367 0.11775 0.13765 0.19244 0.23295 Eigenvalues --- 0.26923 0.38077 0.38890 Angle between quadratic step and forces= 53.67 degrees. ClnCor: largest displacement from symmetrization is 2.80D-11 for atom 8. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. TrRot= 0.000000 0.000000 0.000000 0.000000 -0.000026 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 2.87167 0.00003 0.00000 0.00013 0.00013 2.87180 Y1 1.07149 0.00001 0.00000 -0.00001 -0.00002 1.07147 Z1 -0.08521 0.00001 0.00000 0.00035 0.00042 -0.08479 X2 -2.87167 -0.00003 0.00000 -0.00013 -0.00013 -2.87180 Y2 -1.07149 -0.00001 0.00000 0.00001 0.00002 -1.07147 Z2 0.08521 -0.00001 0.00000 -0.00035 -0.00042 0.08479 X3 -0.02774 0.00001 0.00000 0.00043 0.00051 -0.02723 Y3 -0.16744 -0.00003 0.00000 -0.00096 -0.00096 -0.16840 Z3 -3.07034 -0.00004 0.00000 -0.00021 -0.00021 -3.07056 X4 0.02774 -0.00001 0.00000 -0.00043 -0.00051 0.02723 Y4 0.16744 0.00003 0.00000 0.00096 0.00096 0.16840 Z4 3.07034 0.00004 0.00000 0.00021 0.00021 3.07056 X5 -3.43789 0.00000 0.00000 -0.00001 -0.00002 -3.43791 Y5 -4.98128 0.00000 0.00000 0.00002 0.00002 -4.98126 Z5 0.30495 0.00000 0.00000 -0.00034 -0.00043 0.30452 X6 3.43789 0.00000 0.00000 0.00001 0.00002 3.43791 Y6 4.98128 0.00000 0.00000 -0.00002 -0.00002 4.98126 Z6 -0.30495 0.00000 0.00000 0.00034 0.00043 -0.30452 X7 6.17752 0.00000 0.00000 0.00011 0.00011 6.17763 Y7 -1.67319 0.00001 0.00000 0.00001 0.00001 -1.67319 Z7 0.03754 -0.00001 0.00000 -0.00085 -0.00069 0.03685 X8 -6.17752 0.00000 0.00000 -0.00011 -0.00011 -6.17763 Y8 1.67319 -0.00001 0.00000 -0.00001 -0.00001 1.67319 Z8 -0.03754 0.00001 0.00000 0.00085 0.00069 -0.03685 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.000962 0.001800 YES RMS Displacement 0.000418 0.001200 YES Predicted change in Energy=-5.077653D-08 Optimization completed. -- Stationary point found. 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0.00001987,0.00053322,0.00280179,-0.00240936,0.00677078\\-0.00002838,- 0.00000768,-0.00001380,0.00002838,0.00000768,0.00001380,-0.00000745,0. 00002666,0.00003736,0.00000745,-0.00002666,-0.00003736,-0.00000392,-0. 00000124,-0.00000250,0.00000392,0.00000124,0.00000250,0.00000310,-0.00 000725,0.00000747,-0.00000310,0.00000725,-0.00000747\\\@ WAR ES EIN GOTT DER DIESE ZEICHEN SCHRIEB? - LUDWIG BOLTZMANN, QUOTING GOETHE, ABOUT MAXWELL'S EQUATIONS. Job cpu time: 0 days 0 hours 1 minutes 54.3 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Sat Feb 7 12:33:08 2015.