Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/105570/Gau-21146.inp" -scrdir="/home/scan-user-1/run/105570/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 21147. 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 9-Feb-2015 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.8778688.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; -------------------------------------------------- JNNAlCl2Brisomer2_1_opt_631Gpp_1_correct_frequency -------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 0. 1.62327 0. Al 0. -1.62327 0. Cl 0. 0. 1.62735 Cl 0. 0. -1.62735 Cl -1.83594 -2.62976 0. Cl 1.83594 2.62976 0. Br -1.97437 2.75252 0. Br 1.97437 -2.75252 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 0.000000 1.623272 0.000000 2 13 0 0.000000 -1.623272 0.000000 3 17 0 0.000000 0.000000 1.627348 4 17 0 0.000000 0.000000 -1.627348 5 17 0 -1.835937 -2.629757 0.000000 6 17 0 1.835937 2.629757 0.000000 7 35 0 -1.974369 2.752518 0.000000 8 35 0 1.974369 -2.752518 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.246544 0.000000 3 Cl 2.298537 2.298537 0.000000 4 Cl 2.298537 2.298537 3.254696 0.000000 5 Cl 4.632377 2.093723 3.596463 3.596463 0.000000 6 Cl 2.093723 4.632377 3.596463 3.596463 6.414448 7 Br 2.274495 4.800591 3.758025 3.758025 5.384055 8 Br 4.800591 2.274495 3.758025 3.758025 3.812283 6 7 8 6 Cl 0.000000 7 Br 3.812283 0.000000 8 Br 5.384055 6.774803 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 13 0 0.000000 1.623272 0.000000 2 13 0 0.000000 -1.623272 0.000000 3 17 0 0.000000 0.000000 1.627348 4 17 0 0.000000 0.000000 -1.627348 5 17 0 -1.835937 -2.629757 0.000000 6 17 0 1.835937 2.629757 0.000000 7 35 0 -1.974369 2.752518 0.000000 8 35 0 1.974369 -2.752518 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6237847 0.2263297 0.1890902 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 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 823.8789732197 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. 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=37730252. 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) = -2352.41628803 A.U. after 12 cycles NFock= 12 Conv=0.45D-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= 1.07D+02 4.40D+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= 1.06D+01 8.70D-01. 15 vectors produced by pass 2 Test12= 2.52D-14 6.67D-09 XBig12= 3.14D-01 1.55D-01. 15 vectors produced by pass 3 Test12= 2.52D-14 6.67D-09 XBig12= 1.88D-02 2.74D-02. 15 vectors produced by pass 4 Test12= 2.52D-14 6.67D-09 XBig12= 1.33D-04 1.99D-03. 15 vectors produced by pass 5 Test12= 2.52D-14 6.67D-09 XBig12= 3.62D-07 1.09D-04. 11 vectors produced by pass 6 Test12= 2.52D-14 6.67D-09 XBig12= 8.04D-10 4.68D-06. 3 vectors produced by pass 7 Test12= 2.52D-14 6.67D-09 XBig12= 1.60D-12 2.42D-07. 1 vectors produced by pass 8 Test12= 2.52D-14 6.67D-09 XBig12= 2.59D-15 8.42D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 105 with 15 vectors. Isotropic polarizability for W= 0.000000 104.87 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 -- -101.59177-101.59175-101.53723-101.53723 -56.16348 Alpha occ. eigenvalues -- -56.16346 -9.52749 -9.52743 -9.47100 -9.47098 Alpha occ. eigenvalues -- -7.28546 -7.28545 -7.28458 -7.28457 -7.28115 Alpha occ. eigenvalues -- -7.28112 -7.23062 -7.23062 -7.22595 -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 -- -0.91055 -0.88766 -0.83730 -0.83556 -0.78034 Alpha occ. eigenvalues -- -0.77933 -0.51117 -0.50836 -0.46384 -0.43344 Alpha occ. eigenvalues -- -0.42998 -0.41225 -0.40893 -0.40133 -0.38862 Alpha occ. eigenvalues -- -0.37180 -0.35665 -0.35273 -0.34933 -0.34825 Alpha occ. eigenvalues -- -0.32586 -0.32055 -0.32039 -0.31847 Alpha virt. eigenvalues -- -0.06389 -0.04772 -0.03211 0.01406 0.01979 Alpha virt. eigenvalues -- 0.02799 0.03043 0.05053 0.08433 0.11548 Alpha virt. eigenvalues -- 0.13243 0.14618 0.15189 0.16966 0.18326 Alpha virt. eigenvalues -- 0.19613 0.27911 0.32943 0.33019 0.33247 Alpha virt. eigenvalues -- 0.33681 0.35200 0.37255 0.37431 0.37836 Alpha virt. eigenvalues -- 0.41237 0.43367 0.44141 0.47421 0.47876 Alpha virt. eigenvalues -- 0.49370 0.52520 0.53255 0.53314 0.53589 Alpha virt. eigenvalues -- 0.54348 0.55217 0.55372 0.58850 0.61792 Alpha virt. eigenvalues -- 0.61935 0.63473 0.63952 0.64567 0.64676 Alpha virt. eigenvalues -- 0.67043 0.68876 0.74329 0.79841 0.80545 Alpha virt. eigenvalues -- 0.81857 0.84460 0.84682 0.84805 0.85497 Alpha virt. eigenvalues -- 0.85651 0.86734 0.89808 0.95093 0.95465 Alpha virt. eigenvalues -- 0.96894 0.97992 1.05152 1.06549 1.09188 Alpha virt. eigenvalues -- 1.14446 1.25526 1.25845 19.29769 19.40983 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.290848 -0.044059 0.199084 0.199084 -0.004635 0.419891 2 Al -0.044059 11.290848 0.199084 0.199084 0.419891 -0.004635 3 Cl 0.199084 0.199084 16.884363 -0.050032 -0.018505 -0.018505 4 Cl 0.199084 0.199084 -0.050032 16.884363 -0.018505 -0.018505 5 Cl -0.004635 0.419891 -0.018505 -0.018505 16.822970 -0.000003 6 Cl 0.419891 -0.004635 -0.018505 -0.018505 -0.000003 16.822970 7 Br 0.448376 -0.001689 -0.017987 -0.017987 0.000002 -0.017326 8 Br -0.001689 0.448376 -0.017987 -0.017987 -0.017326 0.000002 7 8 1 Al 0.448376 -0.001689 2 Al -0.001689 0.448376 3 Cl -0.017987 -0.017987 4 Cl -0.017987 -0.017987 5 Cl 0.000002 -0.017326 6 Cl -0.017326 0.000002 7 Br 6.756309 -0.000003 8 Br -0.000003 6.756309 Mulliken charges: 1 1 Al 0.493099 2 Al 0.493099 3 Cl -0.159515 4 Cl -0.159515 5 Cl -0.183890 6 Cl -0.183890 7 Br -0.149694 8 Br -0.149694 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.493099 2 Al 0.493099 3 Cl -0.159515 4 Cl -0.159515 5 Cl -0.183890 6 Cl -0.183890 7 Br -0.149694 8 Br -0.149694 APT charges: 1 1 Al 1.822880 2 Al 1.822880 3 Cl -0.722594 4 Cl -0.722594 5 Cl -0.580815 6 Cl -0.580815 7 Br -0.519472 8 Br -0.519472 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Al 1.822880 2 Al 1.822880 3 Cl -0.722594 4 Cl -0.722594 5 Cl -0.580815 6 Cl -0.580815 7 Br -0.519472 8 Br -0.519472 Electronic spatial extent (au): = 2637.4285 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= -114.6660 YY= -116.8546 ZZ= -102.9142 XY= 0.5823 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1877 YY= -5.3763 ZZ= 8.5641 XY= 0.5823 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= -1362.4423 YYYY= -3096.4155 ZZZZ= -521.4755 XXXY= 130.7222 XXXZ= 0.0000 YYYX= 137.5995 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -757.6832 XXZZ= -322.3129 YYZZ= -572.5791 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 45.7106 N-N= 8.238789732197D+02 E-N=-7.231187150613D+03 KE= 2.329923548362D+03 Symmetry AG KE= 1.006872187384D+03 Symmetry BG KE= 1.577369514695D+02 Symmetry AU KE= 4.362804069078D+02 Symmetry BU KE= 7.290340026005D+02 Exact polarizability: 118.831 -9.492 117.614 0.000 0.000 78.173 Approx polarizability: 171.698 -13.506 143.215 0.000 0.000 111.058 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 --- -3.8988 -1.4228 -0.0044 -0.0037 -0.0036 1.2737 Low frequencies --- 17.7324 48.9423 72.9423 Diagonal vibrational polarizability: 74.9947226 98.7179559 41.3204308 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 -- 17.7324 48.9423 72.9422 Red. masses -- 43.7745 46.9510 52.1434 Frc consts -- 0.0081 0.0663 0.1635 IR Inten -- 0.4815 0.0705 0.0000 Atom AN X Y Z X Y Z X Y Z 1 13 0.08 0.11 0.00 0.00 0.00 0.16 0.20 -0.12 0.00 2 13 0.08 0.11 0.00 0.00 0.00 0.16 -0.20 0.12 0.00 3 17 0.37 0.11 0.00 0.00 0.00 0.17 0.00 0.00 0.07 4 17 0.37 0.11 0.00 0.00 0.00 0.17 0.00 0.00 -0.07 5 17 -0.11 0.46 0.00 0.00 0.00 0.55 -0.33 0.35 0.00 6 17 -0.11 0.46 0.00 0.00 0.00 0.55 0.33 -0.35 0.00 7 35 -0.14 -0.29 0.00 0.00 0.00 -0.38 0.04 -0.45 0.00 8 35 -0.14 -0.29 0.00 0.00 0.00 -0.38 -0.04 0.45 0.00 4 5 6 AG BG AU Frequencies -- 104.9404 109.6374 117.1119 Red. masses -- 39.5866 36.5420 34.7018 Frc consts -- 0.2569 0.2588 0.2804 IR Inten -- 0.0000 0.0000 8.6622 Atom AN X Y Z X Y Z X Y Z 1 13 -0.29 -0.06 0.00 0.00 0.00 0.11 0.00 0.00 0.33 2 13 0.29 0.06 0.00 0.00 0.00 -0.11 0.00 0.00 0.33 3 17 0.00 0.00 0.04 0.64 -0.10 0.00 0.00 0.00 0.45 4 17 0.00 0.00 -0.04 -0.64 0.10 0.00 0.00 0.00 0.45 5 17 0.00 0.59 0.00 0.00 0.00 -0.22 0.00 0.00 -0.41 6 17 0.00 -0.59 0.00 0.00 0.00 0.22 0.00 0.00 -0.41 7 35 -0.22 0.15 0.00 0.00 0.00 -0.14 0.00 0.00 -0.13 8 35 0.22 -0.15 0.00 0.00 0.00 0.14 0.00 0.00 -0.13 7 8 9 BU BG BU Frequencies -- 119.6594 157.3824 159.6815 Red. masses -- 37.6888 31.2912 39.3914 Frc consts -- 0.3179 0.4567 0.5918 IR Inten -- 12.7685 0.0000 6.3130 Atom AN X Y Z X Y Z X Y Z 1 13 0.08 0.30 0.00 0.00 0.00 0.52 -0.18 -0.04 0.00 2 13 0.08 0.30 0.00 0.00 0.00 -0.52 -0.18 -0.04 0.00 3 17 -0.06 0.32 0.00 -0.07 -0.37 0.00 0.56 -0.07 0.00 4 17 -0.06 0.32 0.00 0.07 0.37 0.00 0.56 -0.07 0.00 5 17 0.42 -0.28 0.00 0.00 0.00 0.27 -0.06 -0.29 0.00 6 17 0.42 -0.28 0.00 0.00 0.00 -0.27 -0.06 -0.29 0.00 7 35 -0.18 -0.12 0.00 0.00 0.00 -0.09 -0.16 0.17 0.00 8 35 -0.18 -0.12 0.00 0.00 0.00 0.09 -0.16 0.17 0.00 10 11 12 AG BG BU Frequencies -- 191.6465 263.4711 280.0507 Red. masses -- 36.5296 31.0162 37.8702 Frc consts -- 0.7905 1.2685 1.7499 IR Inten -- 0.0000 0.0000 29.0217 Atom AN X Y Z X Y Z X Y Z 1 13 -0.16 -0.40 0.00 0.00 0.00 0.50 -0.18 -0.11 0.00 2 13 0.16 0.40 0.00 0.00 0.00 -0.50 -0.18 -0.11 0.00 3 17 0.00 0.00 0.27 0.00 0.50 0.00 0.06 0.51 0.00 4 17 0.00 0.00 -0.27 0.00 -0.50 0.00 0.06 0.51 0.00 5 17 0.43 0.10 0.00 0.00 0.00 -0.04 -0.32 -0.21 0.00 6 17 -0.43 -0.10 0.00 0.00 0.00 0.04 -0.32 -0.21 0.00 7 35 0.22 -0.05 0.00 0.00 0.00 0.01 0.18 -0.10 0.00 8 35 -0.22 0.05 0.00 0.00 0.00 -0.01 0.18 -0.10 0.00 13 14 15 AG AU BU Frequencies -- 307.8827 412.9232 421.2407 Red. masses -- 36.4753 29.3570 30.1897 Frc consts -- 2.0371 2.9492 3.1562 IR Inten -- 0.0000 149.0974 438.6049 Atom AN X Y Z X Y Z X Y Z 1 13 0.14 -0.05 0.00 0.00 0.00 0.59 -0.22 0.60 0.00 2 13 -0.14 0.05 0.00 0.00 0.00 0.59 -0.22 0.60 0.00 3 17 0.00 0.00 0.63 0.00 0.00 -0.38 0.02 -0.21 0.00 4 17 0.00 0.00 -0.63 0.00 0.00 -0.38 0.02 -0.21 0.00 5 17 -0.20 -0.14 0.00 0.00 0.00 -0.04 -0.13 -0.09 0.00 6 17 0.20 0.14 0.00 0.00 0.00 -0.04 -0.13 -0.09 0.00 7 35 -0.12 0.08 0.00 0.00 0.00 -0.02 0.12 -0.07 0.00 8 35 0.12 -0.08 0.00 0.00 0.00 -0.02 0.12 -0.07 0.00 16 17 18 AG AG BU Frequencies -- 459.2954 574.3027 579.1295 Red. masses -- 29.6332 29.3888 29.3558 Frc consts -- 3.6831 5.7110 5.8009 IR Inten -- 0.0000 0.0000 316.1553 Atom AN X Y Z X Y Z X Y Z 1 13 -0.27 0.60 0.00 0.57 0.21 0.00 0.60 0.14 0.00 2 13 0.27 -0.60 0.00 -0.57 -0.21 0.00 0.60 0.14 0.00 3 17 0.00 0.00 0.19 0.00 0.00 0.03 -0.02 -0.01 0.00 4 17 0.00 0.00 -0.19 0.00 0.00 -0.03 -0.02 -0.01 0.00 5 17 0.07 0.06 0.00 0.32 0.17 0.00 -0.31 -0.16 0.00 6 17 -0.07 -0.06 0.00 -0.32 -0.17 0.00 -0.31 -0.16 0.00 7 35 0.12 -0.07 0.00 -0.05 0.02 0.00 -0.06 0.03 0.00 8 35 -0.12 0.07 0.00 0.05 -0.02 0.00 -0.06 0.03 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 -- 2893.211557973.947219544.34110 X -0.39859 0.91713 0.00000 Y 0.91713 0.39859 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) 0.02994 0.01086 0.00907 Rotational constants (GHZ): 0.62378 0.22633 0.18909 Zero-point vibrational energy 26305.7 (Joules/Mol) 6.28722 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 25.51 70.42 104.95 150.99 157.74 (Kelvin) 168.50 172.16 226.44 229.75 275.74 379.08 402.93 442.97 594.10 606.07 660.82 826.29 833.24 Zero-point correction= 0.010019 (Hartree/Particle) Thermal correction to Energy= 0.022567 Thermal correction to Enthalpy= 0.023511 Thermal correction to Gibbs Free Energy= -0.033498 Sum of electronic and zero-point Energies= -2352.406269 Sum of electronic and thermal Energies= -2352.393721 Sum of electronic and thermal Enthalpies= -2352.392777 Sum of electronic and thermal Free Energies= -2352.449786 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.161 36.764 119.984 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 32.376 Vibrational 12.383 30.802 44.142 Vibration 1 0.593 1.986 6.873 Vibration 2 0.595 1.978 4.860 Vibration 3 0.599 1.967 4.072 Vibration 4 0.605 1.945 3.360 Vibration 5 0.606 1.941 3.275 Vibration 6 0.608 1.935 3.147 Vibration 7 0.609 1.933 3.106 Vibration 8 0.621 1.894 2.581 Vibration 9 0.622 1.892 2.554 Vibration 10 0.634 1.851 2.212 Vibration 11 0.670 1.740 1.639 Vibration 12 0.680 1.710 1.533 Vibration 13 0.698 1.659 1.374 Vibration 14 0.777 1.442 0.916 Vibration 15 0.784 1.424 0.888 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 0.255784D+16 15.407873 35.477939 Total V=0 0.103856D+21 20.016430 46.089533 Vib (Bot) 0.371526D+01 0.569989 1.312449 Vib (Bot) 1 0.116827D+02 1.067542 2.458106 Vib (Bot) 2 0.422424D+01 0.625748 1.440839 Vib (Bot) 3 0.282633D+01 0.451223 1.038980 Vib (Bot) 4 0.195375D+01 0.290868 0.669749 Vib (Bot) 5 0.186823D+01 0.271430 0.624990 Vib (Bot) 6 0.174613D+01 0.242077 0.557402 Vib (Bot) 7 0.170796D+01 0.232478 0.535301 Vib (Bot) 8 0.128558D+01 0.109098 0.251207 Vib (Bot) 9 0.126618D+01 0.102495 0.236004 Vib (Bot) 10 0.104369D+01 0.018573 0.042765 Vib (Bot) 11 0.735938D+00 -0.133159 -0.306610 Vib (Bot) 12 0.686507D+00 -0.163355 -0.376139 Vib (Bot) 13 0.614925D+00 -0.211178 -0.486256 Vib (Bot) 14 0.427524D+00 -0.369040 -0.849745 Vib (Bot) 15 0.416443D+00 -0.380444 -0.876006 Vib (Bot) 16 0.370540D+00 -0.431165 -0.992795 Vib (Bot) 17 0.266847D+00 -0.573738 -1.321081 Vib (Bot) 18 0.263352D+00 -0.579463 -1.334263 Vib (V=0) 0.150850D+06 5.178546 11.924043 Vib (V=0) 1 0.121934D+02 1.086123 2.500892 Vib (V=0) 2 0.475373D+01 0.677034 1.558929 Vib (V=0) 3 0.337022D+01 0.527658 1.214978 Vib (V=0) 4 0.251671D+01 0.400834 0.922953 Vib (V=0) 5 0.243398D+01 0.386317 0.889527 Vib (V=0) 6 0.231631D+01 0.364796 0.839974 Vib (V=0) 7 0.227964D+01 0.357867 0.824019 Vib (V=0) 8 0.187939D+01 0.274016 0.630945 Vib (V=0) 9 0.186133D+01 0.269823 0.621289 Vib (V=0) 10 0.165728D+01 0.219396 0.505177 Vib (V=0) 11 0.138972D+01 0.142928 0.329103 Vib (V=0) 12 0.134929D+01 0.130105 0.299578 Vib (V=0) 13 0.129255D+01 0.111447 0.256615 Vib (V=0) 14 0.115786D+01 0.063655 0.146571 Vib (V=0) 15 0.115071D+01 0.060966 0.140380 Vib (V=0) 16 0.112233D+01 0.050122 0.115410 Vib (V=0) 17 0.106675D+01 0.028063 0.064618 Vib (V=0) 18 0.106511D+01 0.027396 0.063082 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.265593D+07 6.424216 14.792304 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000012453 -0.000119286 0.000000000 2 13 -0.000012453 0.000119286 0.000000000 3 17 0.000000000 0.000000000 -0.000093886 4 17 0.000000000 0.000000000 0.000093886 5 17 -0.000019961 -0.000005327 0.000000000 6 17 0.000019961 0.000005327 0.000000000 7 35 -0.000020427 0.000012456 0.000000000 8 35 0.000020427 -0.000012456 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000119286 RMS 0.000044906 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 --- 0.00057 0.00474 0.01078 0.01698 0.01726 Eigenvalues --- 0.01920 0.02245 0.02989 0.03872 0.05385 Eigenvalues --- 0.08335 0.11749 0.13761 0.19236 0.23297 Eigenvalues --- 0.26925 0.38067 0.38880 Angle between quadratic step and forces= 48.02 degrees. ClnCor: largest displacement from symmetrization is 3.44D-10 for atom 8. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 6.46D-27 for atom 3. TrRot= 0.000000 0.000000 0.000000 -0.000006 0.000000 -0.000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00001 0.00000 0.00008 0.00012 0.00012 Y1 3.06754 -0.00012 0.00000 -0.00076 -0.00076 3.06678 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 0.00000 -0.00001 0.00000 -0.00008 -0.00012 -0.00012 Y2 -3.06754 0.00012 0.00000 0.00076 0.00076 -3.06678 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z3 3.07524 -0.00009 0.00000 -0.00041 -0.00041 3.07483 X4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z4 -3.07524 0.00009 0.00000 0.00041 0.00041 -3.07483 X5 -3.46942 -0.00002 0.00000 -0.00005 -0.00011 -3.46953 Y5 -4.96952 -0.00001 0.00000 0.00044 0.00049 -4.96903 Z5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X6 3.46942 0.00002 0.00000 0.00005 0.00011 3.46953 Y6 4.96952 0.00001 0.00000 -0.00044 -0.00049 4.96903 Z6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X7 -3.73102 -0.00002 0.00000 -0.00013 -0.00006 -3.73108 Y7 5.20151 0.00001 0.00000 -0.00066 -0.00061 5.20089 Z7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X8 3.73102 0.00002 0.00000 0.00013 0.00006 3.73108 Y8 -5.20151 -0.00001 0.00000 0.00066 0.00061 -5.20089 Z8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000119 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.000764 0.001800 YES RMS Displacement 0.000341 0.001200 YES Predicted change in Energy=-1.251083D-07 Optimization completed. -- Stationary point found. 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WE ARE ALWAYS AT THE BRINK OF THE KNOWN, WE ALWAYS FEEL FORWARD FOR WHAT IS HOPED. EVERY JUDGEMENT IN SCIENCE STANDS ON THE EDGE OF ERROR, AND IS PERSONAL. SCIENCE IS A TRIBUTE TO WHAT WE CAN KNOW ALTHOUGH WE ARE FALLIBLE. -- J. BRONOWSKI Job cpu time: 0 days 0 hours 1 minutes 20.7 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Mon Feb 9 13:56:13 2015.