Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/89165/Gau-4797.inp" -scrdir="/home/scan-user-1/run/89165/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 4798. 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 4-Mar-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6635050.cx1b/rwf ------------------------------------------------------- # freq rb3lyp/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=-5,116=1,140=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; ------------------- Al2Br2Cl4_CN_4_freq ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 0.94573 1.31868 0. Al -0.94611 -1.31875 0. Cl -0.00047 0.00015 -1.6271 Cl -0.00047 0.00015 1.6271 Br 0.00131 -3.38671 0. Cl -3.02479 -1.06778 0. Cl 3.02429 1.06657 0. Br -0.00047 3.38717 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 13 0 0.945735 1.318678 0.000000 2 13 0 -0.946106 -1.318747 0.000000 3 17 0 -0.000471 0.000155 -1.627095 4 17 0 -0.000471 0.000155 1.627095 5 35 0 0.001308 -3.386712 0.000000 6 17 0 -3.024785 -1.067776 0.000000 7 17 0 3.024287 1.066569 0.000000 8 35 0 -0.000471 3.387173 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245777 0.000000 3 Cl 2.298096 2.298079 0.000000 4 Cl 2.298096 2.298079 3.254190 0.000000 5 Br 4.799233 2.274658 3.757434 3.757434 0.000000 6 Cl 4.632514 2.093775 3.596442 3.596442 3.812441 7 Cl 2.093785 4.631819 3.596364 3.596364 5.382389 8 Br 2.274638 4.799991 3.757570 3.757570 6.773885 6 7 8 6 Cl 0.000000 7 Cl 6.414569 0.000000 8 Br 5.384519 3.812396 0.000000 Stoichiometry Al2Br2Cl4 Framework group CS[SG(Al2Br2Cl2),X(Cl2)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.945735 1.318678 0.000000 2 13 0 0.946106 -1.318747 0.000000 3 17 0 0.000471 0.000155 1.627095 4 17 0 0.000471 0.000155 -1.627095 5 35 0 -0.001308 -3.386712 0.000000 6 17 0 3.024785 -1.067776 0.000000 7 17 0 -3.024287 1.066569 0.000000 8 35 0 0.000471 3.387173 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6237472 0.2264001 0.1891277 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 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 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 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 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 87 symmetry adapted cartesian basis functions of A' symmetry. There are 43 symmetry adapted cartesian basis functions of A" symmetry. There are 82 symmetry adapted basis functions of A' symmetry. There are 42 symmetry adapted basis functions of A" symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 823.9467838656 Hartrees. Warning! Br atom 5 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= 7 SFac= 1.31D+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= 7.62D-03 NBF= 82 42 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 82 42 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 (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (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'. Keep R1 ints in memory in symmetry-blocked form, NReq=45328820. 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) = -2352.41631605 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 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=45260458. There are 24 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 24. 24 vectors produced by pass 0 Test12= 1.58D-14 4.17D-09 XBig12= 1.01D+02 3.23D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 1.58D-14 4.17D-09 XBig12= 8.81D+00 8.52D-01. 24 vectors produced by pass 2 Test12= 1.58D-14 4.17D-09 XBig12= 1.70D-01 1.16D-01. 24 vectors produced by pass 3 Test12= 1.58D-14 4.17D-09 XBig12= 5.02D-03 1.60D-02. 24 vectors produced by pass 4 Test12= 1.58D-14 4.17D-09 XBig12= 6.45D-06 6.00D-04. 22 vectors produced by pass 5 Test12= 1.58D-14 4.17D-09 XBig12= 1.36D-08 2.93D-05. 6 vectors produced by pass 6 Test12= 1.58D-14 4.17D-09 XBig12= 1.49D-11 8.07D-07. 3 vectors produced by pass 7 Test12= 1.58D-14 4.17D-09 XBig12= 1.64D-14 3.26D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 151 with 24 vectors. Isotropic polarizability for W= 0.000000 104.84 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 (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (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 -- -101.59182-101.59179-101.53723-101.53722 -56.16347 Alpha occ. eigenvalues -- -56.16345 -9.52755 -9.52749 -9.47100 -9.47098 Alpha occ. eigenvalues -- -7.28552 -7.28551 -7.28464 -7.28463 -7.28121 Alpha occ. eigenvalues -- -7.28118 -7.23062 -7.23061 -7.22596 -7.22595 Alpha occ. eigenvalues -- -7.22574 -7.22573 -4.25131 -4.25130 -2.80530 Alpha occ. eigenvalues -- -2.80530 -2.80451 -2.80448 -2.80280 -2.80279 Alpha occ. eigenvalues -- -0.91067 -0.88775 -0.83729 -0.83555 -0.78031 Alpha occ. eigenvalues -- -0.77930 -0.51125 -0.50844 -0.46393 -0.43351 Alpha occ. eigenvalues -- -0.42999 -0.41232 -0.40894 -0.40140 -0.38860 Alpha occ. eigenvalues -- -0.37179 -0.35665 -0.35273 -0.34933 -0.34826 Alpha occ. eigenvalues -- -0.32584 -0.32053 -0.32036 -0.31845 Alpha virt. eigenvalues -- -0.06385 -0.04768 -0.03208 0.01407 0.01983 Alpha virt. eigenvalues -- 0.02805 0.03042 0.05048 0.08434 0.11547 Alpha virt. eigenvalues -- 0.13243 0.14619 0.15185 0.16969 0.18323 Alpha virt. eigenvalues -- 0.19606 0.27903 0.32942 0.33020 0.33246 Alpha virt. eigenvalues -- 0.33675 0.35196 0.37260 0.37425 0.37832 Alpha virt. eigenvalues -- 0.41238 0.43367 0.44139 0.47425 0.47873 Alpha virt. eigenvalues -- 0.49367 0.52522 0.53266 0.53313 0.53585 Alpha virt. eigenvalues -- 0.54348 0.55204 0.55377 0.58853 0.61791 Alpha virt. eigenvalues -- 0.61939 0.63473 0.63955 0.64571 0.64676 Alpha virt. eigenvalues -- 0.67046 0.68872 0.74327 0.79837 0.80541 Alpha virt. eigenvalues -- 0.81854 0.84458 0.84682 0.84805 0.85498 Alpha virt. eigenvalues -- 0.85652 0.86737 0.89815 0.95095 0.95466 Alpha virt. eigenvalues -- 0.96895 0.97994 1.05159 1.06562 1.09205 Alpha virt. eigenvalues -- 1.14468 1.25523 1.25846 19.29804 19.40999 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.291221 -0.044287 0.199140 0.199140 -0.001684 -0.004648 2 Al -0.044287 11.291221 0.199151 0.199151 0.448378 0.419913 3 Cl 0.199140 0.199151 16.883898 -0.050069 -0.018015 -0.018500 4 Cl 0.199140 0.199151 -0.050069 16.883898 -0.018015 -0.018500 5 Br -0.001684 0.448378 -0.018015 -0.018015 6.756474 -0.017325 6 Cl -0.004648 0.419913 -0.018500 -0.018500 -0.017325 16.822975 7 Cl 0.419908 -0.004648 -0.018503 -0.018503 0.000002 -0.000003 8 Br 0.448396 -0.001690 -0.018009 -0.018009 -0.000003 0.000002 7 8 1 Al 0.419908 0.448396 2 Al -0.004648 -0.001690 3 Cl -0.018503 -0.018009 4 Cl -0.018503 -0.018009 5 Br 0.000002 -0.000003 6 Cl -0.000003 0.000002 7 Cl 16.823003 -0.017326 8 Br -0.017326 6.756424 Mulliken charges: 1 1 Al 0.492813 2 Al 0.492811 3 Cl -0.159093 4 Cl -0.159093 5 Br -0.149811 6 Cl -0.183915 7 Cl -0.183929 8 Br -0.149783 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.492813 2 Al 0.492811 3 Cl -0.159093 4 Cl -0.159093 5 Br -0.149811 6 Cl -0.183915 7 Cl -0.183929 8 Br -0.149783 APT charges: 1 1 Al 1.822809 2 Al 1.822817 3 Cl -0.722675 4 Cl -0.722675 5 Br -0.519455 6 Cl -0.580689 7 Cl -0.580673 8 Br -0.519458 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Al 1.822809 2 Al 1.822817 3 Cl -0.722675 4 Cl -0.722675 5 Br -0.519455 6 Cl -0.580689 7 Cl -0.580673 8 Br -0.519458 Electronic spatial extent (au): = 2637.1110 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0011 Y= 0.0008 Z= 0.0000 Tot= 0.0013 Quadrupole moment (field-independent basis, Debye-Ang): XX= -114.8593 YY= -116.6768 ZZ= -102.9067 XY= 0.8497 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.3784 YY= -5.1958 ZZ= 8.5742 XY= 0.8497 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0337 YYY= 0.0168 ZZZ= 0.0000 XYY= -0.0093 XXY= 0.0086 XXZ= 0.0000 XZZ= -0.0086 YZZ= 0.0055 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1718.8900 YYYY= -2782.7942 ZZZZ= -521.3038 XXXY= 371.2686 XXXZ= 0.0000 YYYX= 363.4727 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -735.9238 XXZZ= -363.9931 YYZZ= -530.7538 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 103.8016 N-N= 8.239467838656D+02 E-N=-7.231321781156D+03 KE= 2.329924645203D+03 Symmetry A' KE= 1.735906373143D+03 Symmetry A" KE= 5.940182720597D+02 Exact polarizability: 109.410 3.625 126.960 0.000 0.000 78.161 Approx polarizability: 149.249 17.828 165.644 0.000 0.000 111.042 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 --- -0.0035 -0.0033 -0.0028 1.4634 1.9565 3.6938 Low frequencies --- 18.1023 49.0768 72.9290 Diagonal vibrational polarizability: 77.2245961 94.0757514 41.3137815 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 -- 18.1023 49.0768 72.9289 Red. masses -- 43.7922 46.9549 52.2172 Frc consts -- 0.0085 0.0666 0.1636 IR Inten -- 0.4726 0.0718 0.0000 Atom AN X Y Z X Y Z X Y Z 1 13 -0.13 0.04 0.00 0.00 0.00 -0.16 -0.10 -0.22 0.00 2 13 -0.13 0.04 0.00 0.00 0.00 -0.16 0.10 0.22 0.00 3 17 -0.37 -0.13 0.00 0.00 0.00 -0.17 0.00 0.00 0.07 4 17 -0.37 -0.13 0.00 0.00 0.00 -0.17 0.00 0.00 -0.07 5 35 0.28 -0.15 0.00 0.00 0.00 0.38 -0.23 0.39 0.00 6 17 -0.18 0.44 0.00 0.00 0.00 -0.55 0.06 0.48 0.00 7 17 -0.18 0.44 0.00 0.00 0.00 -0.55 -0.06 -0.48 0.00 8 35 0.28 -0.15 0.00 0.00 0.00 0.38 0.23 -0.39 0.00 4 5 6 A' A" A" Frequencies -- 105.0597 109.5419 117.3051 Red. masses -- 39.5322 36.5401 34.6972 Frc consts -- 0.2571 0.2583 0.2813 IR Inten -- 0.0000 0.0001 8.6798 Atom AN X Y Z X Y Z X Y Z 1 13 -0.27 -0.12 0.00 0.00 0.00 0.11 0.00 0.00 0.33 2 13 0.27 0.12 0.00 0.00 0.00 -0.11 0.00 0.00 0.33 3 17 0.00 0.00 -0.04 -0.46 -0.45 0.00 0.00 0.00 0.45 4 17 0.00 0.00 0.04 0.46 0.45 0.00 0.00 0.00 0.45 5 35 0.09 0.24 0.00 0.00 0.00 0.14 0.00 0.00 -0.13 6 17 0.34 -0.48 0.00 0.00 0.00 -0.22 0.00 0.00 -0.41 7 17 -0.34 0.48 0.00 0.00 0.00 0.22 0.00 0.00 -0.42 8 35 -0.09 -0.24 0.00 0.00 0.00 -0.14 0.00 0.00 -0.13 7 8 9 A' A" A' Frequencies -- 119.8375 156.8950 159.6787 Red. masses -- 37.6710 31.2892 39.3960 Frc consts -- 0.3187 0.4538 0.5918 IR Inten -- 12.7587 0.0000 6.3281 Atom AN X Y Z X Y Z X Y Z 1 13 0.24 -0.20 0.00 0.00 0.00 0.52 -0.17 -0.07 0.00 2 13 0.24 -0.20 0.00 0.00 0.00 -0.52 -0.17 -0.07 0.00 3 17 0.13 -0.29 0.00 0.28 -0.26 0.00 0.42 0.39 0.00 4 17 0.13 -0.29 0.00 -0.28 0.26 0.00 0.42 0.39 0.00 5 35 -0.22 -0.01 0.00 0.00 0.00 0.09 -0.03 -0.24 0.00 6 17 0.17 0.47 0.00 0.00 0.00 0.27 -0.22 0.20 0.00 7 17 0.17 0.47 0.00 0.00 0.00 -0.27 -0.22 0.20 0.00 8 35 -0.22 -0.01 0.00 0.00 0.00 -0.09 -0.03 -0.24 0.00 10 11 12 A' A" A' Frequencies -- 191.7235 263.5779 279.9676 Red. masses -- 36.5415 31.0192 37.8710 Frc consts -- 0.7914 1.2697 1.7489 IR Inten -- 0.0000 0.0000 29.0457 Atom AN X Y Z X Y Z X Y Z 1 13 0.36 -0.23 0.00 0.00 0.00 0.50 0.21 0.01 0.00 2 13 -0.36 0.23 0.00 0.00 0.00 -0.50 0.21 0.01 0.00 3 17 0.00 0.00 0.27 -0.29 0.40 0.00 -0.35 0.38 0.00 4 17 0.00 0.00 -0.27 0.29 -0.40 0.00 -0.35 0.38 0.00 5 35 0.15 0.17 0.00 0.00 0.00 -0.01 -0.09 -0.18 0.00 6 17 -0.41 -0.17 0.00 0.00 0.00 -0.04 0.38 0.02 0.00 7 17 0.41 0.17 0.00 0.00 0.00 0.04 0.38 0.02 0.00 8 35 -0.15 -0.17 0.00 0.00 0.00 0.01 -0.09 -0.18 0.00 13 14 15 A' A" A' Frequencies -- 307.8125 412.8119 421.1191 Red. masses -- 36.4766 29.3587 30.1893 Frc consts -- 2.0363 2.9478 3.1544 IR Inten -- 0.0000 149.0400 438.5678 Atom AN X Y Z X Y Z X Y Z 1 13 -0.08 -0.12 0.00 0.00 0.00 0.59 -0.17 0.62 0.00 2 13 0.08 0.12 0.00 0.00 0.00 0.59 -0.17 0.62 0.00 3 17 0.00 0.00 0.63 0.00 0.00 -0.38 0.10 -0.18 0.00 4 17 0.00 0.00 -0.63 0.00 0.00 -0.38 0.10 -0.18 0.00 5 35 -0.06 -0.13 0.00 0.00 0.00 -0.02 -0.06 -0.13 0.00 6 17 0.24 0.00 0.00 0.00 0.00 -0.04 0.16 0.00 0.00 7 17 -0.24 0.00 0.00 0.00 0.00 -0.04 0.16 0.00 0.00 8 35 0.06 0.13 0.00 0.00 0.00 -0.02 -0.06 -0.13 0.00 16 17 18 A' A' A' Frequencies -- 459.3066 574.1712 579.0440 Red. masses -- 29.6314 29.3891 29.3560 Frc consts -- 3.6831 5.7085 5.7992 IR Inten -- 0.0001 0.0008 316.1466 Atom AN X Y Z X Y Z X Y Z 1 13 -0.13 0.65 0.00 0.58 0.16 0.00 0.56 0.24 0.00 2 13 0.13 -0.65 0.00 -0.58 -0.16 0.00 0.57 0.24 0.00 3 17 0.00 0.00 0.19 0.00 0.00 -0.03 -0.02 0.00 0.00 4 17 0.00 0.00 -0.19 0.00 0.00 0.03 -0.02 0.00 0.00 5 35 0.05 0.13 0.00 0.03 0.05 0.00 -0.03 -0.06 0.00 6 17 -0.09 0.01 0.00 0.36 0.04 0.00 -0.34 -0.05 0.00 7 17 0.09 -0.01 0.00 -0.36 -0.04 0.00 -0.34 -0.05 0.00 8 35 -0.05 -0.13 0.00 -0.03 -0.05 0.00 -0.03 -0.06 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 35 and mass 78.91834 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 -- 2893.385797971.468049542.44706 X -0.21046 0.97760 0.00000 Y 0.97760 0.21046 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) 0.02994 0.01087 0.00908 Rotational constants (GHZ): 0.62375 0.22640 0.18913 Zero-point vibrational energy 26305.6 (Joules/Mol) 6.28720 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 26.05 70.61 104.93 151.16 157.61 (Kelvin) 168.78 172.42 225.74 229.74 275.85 379.23 402.81 442.87 593.94 605.90 660.84 826.10 833.11 Zero-point correction= 0.010019 (Hartree/Particle) Thermal correction to Energy= 0.022566 Thermal correction to Enthalpy= 0.023510 Thermal correction to Gibbs Free Energy= -0.034131 Sum of electronic and zero-point Energies= -2352.406297 Sum of electronic and thermal Energies= -2352.393750 Sum of electronic and thermal Enthalpies= -2352.392806 Sum of electronic and thermal Free Energies= -2352.450447 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.160 36.765 121.315 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 33.753 Vibrational 12.383 30.803 44.096 Vibration 1 0.593 1.986 6.832 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 3.277 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 2.554 Vibration 10 0.634 1.851 2.211 Vibration 11 0.670 1.740 1.638 Vibration 12 0.680 1.711 1.534 Vibration 13 0.698 1.659 1.374 Vibration 14 0.777 1.442 0.917 Vibration 15 0.784 1.424 0.888 Vibration 16 0.817 1.340 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 0.500104D+16 15.699060 36.148422 Total V=0 0.203051D+21 20.307604 46.759987 Vib (Bot) 0.363282D+01 0.560244 1.290009 Vib (Bot) 1 0.114438D+02 1.058570 2.437446 Vib (Bot) 2 0.421261D+01 0.624552 1.438083 Vib (Bot) 3 0.282685D+01 0.451303 1.039164 Vib (Bot) 4 0.195148D+01 0.290364 0.668589 Vib (Bot) 5 0.186989D+01 0.271817 0.625882 Vib (Bot) 6 0.174318D+01 0.241342 0.555710 Vib (Bot) 7 0.170535D+01 0.231814 0.533772 Vib (Bot) 8 0.128976D+01 0.110509 0.254456 Vib (Bot) 9 0.126620D+01 0.102503 0.236022 Vib (Bot) 10 0.104324D+01 0.018386 0.042335 Vib (Bot) 11 0.735601D+00 -0.133358 -0.307068 Vib (Bot) 12 0.686740D+00 -0.163207 -0.375799 Vib (Bot) 13 0.615090D+00 -0.211062 -0.485987 Vib (Bot) 14 0.427675D+00 -0.368886 -0.849392 Vib (Bot) 15 0.416602D+00 -0.380278 -0.875623 Vib (Bot) 16 0.370527D+00 -0.431180 -0.992829 Vib (Bot) 17 0.266943D+00 -0.573582 -1.320722 Vib (Bot) 18 0.263414D+00 -0.579362 -1.334030 Vib (V=0) 0.147499D+06 5.168788 11.901574 Vib (V=0) 1 0.119547D+02 1.077539 2.481124 Vib (V=0) 2 0.474218D+01 0.675978 1.556497 Vib (V=0) 3 0.337073D+01 0.527724 1.215130 Vib (V=0) 4 0.251452D+01 0.400455 0.922081 Vib (V=0) 5 0.243559D+01 0.386604 0.890188 Vib (V=0) 6 0.231347D+01 0.364264 0.838748 Vib (V=0) 7 0.227714D+01 0.357390 0.822920 Vib (V=0) 8 0.188329D+01 0.274916 0.633018 Vib (V=0) 9 0.186135D+01 0.269828 0.621301 Vib (V=0) 10 0.165687D+01 0.219290 0.504933 Vib (V=0) 11 0.138944D+01 0.142841 0.328903 Vib (V=0) 12 0.134948D+01 0.130166 0.299718 Vib (V=0) 13 0.129268D+01 0.111490 0.256715 Vib (V=0) 14 0.115796D+01 0.063692 0.146656 Vib (V=0) 15 0.115081D+01 0.061005 0.140469 Vib (V=0) 16 0.112233D+01 0.050119 0.115404 Vib (V=0) 17 0.106680D+01 0.028082 0.064660 Vib (V=0) 18 0.106514D+01 0.027408 0.063109 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.531066D+07 6.725149 15.485227 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000035131 0.000018001 0.000000000 2 13 -0.000027643 -0.000026993 0.000000000 3 17 -0.000000710 0.000002874 -0.000080150 4 17 -0.000000710 0.000002874 0.000080150 5 35 -0.000002427 0.000002805 0.000000000 6 17 0.000008059 0.000010724 0.000000000 7 17 -0.000009163 -0.000008462 0.000000000 8 35 -0.000002538 -0.000001823 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080150 RMS 0.000026041 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 0.01079 0.01695 0.01727 Eigenvalues --- 0.01926 0.02251 0.02973 0.03872 0.05390 Eigenvalues --- 0.08342 0.11743 0.13759 0.19226 0.23284 Eigenvalues --- 0.26922 0.38049 0.38868 Angle between quadratic step and forces= 70.85 degrees. ClnCor: largest displacement from symmetrization is 7.19D-11 for atom 8. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. TrRot= 0.000100 0.000058 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 1.78718 0.00004 0.00000 -0.00006 0.00008 1.78726 Y1 2.49194 0.00002 0.00000 -0.00024 -0.00020 2.49174 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 -1.78788 -0.00003 0.00000 0.00010 0.00016 -1.78772 Y2 -2.49207 -0.00003 0.00000 0.00001 0.00010 -2.49197 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 -0.00089 0.00000 0.00000 0.00056 0.00066 -0.00023 Y3 0.00029 0.00000 0.00000 -0.00047 -0.00041 -0.00012 Z3 -3.07476 -0.00008 0.00000 -0.00072 -0.00072 -3.07549 X4 -0.00089 0.00000 0.00000 0.00056 0.00066 -0.00023 Y4 0.00029 0.00000 0.00000 -0.00047 -0.00041 -0.00012 Z4 3.07476 0.00008 0.00000 0.00072 0.00072 3.07549 X5 0.00247 0.00000 0.00000 -0.00054 -0.00053 0.00194 Y5 -6.39996 0.00000 0.00000 -0.00025 -0.00019 -6.40015 Z5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X6 -5.71602 0.00001 0.00000 0.00034 0.00041 -5.71561 Y6 -2.01780 0.00001 0.00000 0.00145 0.00159 -2.01621 Z6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X7 5.71507 -0.00001 0.00000 -0.00006 0.00007 5.71515 Y7 2.01552 -0.00001 0.00000 0.00047 0.00044 2.01597 Z7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X8 -0.00089 0.00000 0.00000 -0.00170 -0.00151 -0.00239 Y8 6.40083 0.00000 0.00000 -0.00098 -0.00092 6.39991 Z8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000080 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.001594 0.001800 YES RMS Displacement 0.000601 0.001200 YES Predicted change in Energy=-6.448283D-08 Optimization completed. -- Stationary point found. 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MULLIKEN, J.C.P. 43,S2(1965) Job cpu time: 0 days 0 hours 2 minutes 58.9 seconds. File lengths (MBytes): RWF= 24 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 4 13:54:44 2014.