Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/89161/Gau-4093.inp" -scrdir="/home/scan-user-1/run/89161/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 4094. 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.6634968.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_2_freq ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Cl 0. 2.75272 -1.8285 Cl 0. 2.75178 1.82912 Cl 0. -2.75272 -1.8285 Cl 0. -2.75178 1.82912 Br 1.78658 0. -0.0003 Br -1.78658 0. -0.0003 Al 0. -1.73346 0.00001 Al 0. 1.73346 0.00001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 2.752723 -1.828503 2 17 0 0.000000 2.751779 1.829123 3 17 0 0.000000 -2.752723 -1.828503 4 17 0 0.000000 -2.751779 1.829123 5 35 0 1.786579 0.000000 -0.000304 6 35 0 -1.786579 0.000000 -0.000304 7 13 0 0.000000 -1.733456 0.000009 8 13 0 0.000000 1.733456 0.000009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.657626 0.000000 3 Cl 5.505445 6.608916 0.000000 4 Cl 6.608916 5.503559 3.657626 0.000000 5 Br 3.756548 3.756455 3.756548 3.756455 0.000000 6 Br 3.756548 3.756455 3.756548 3.756455 3.573157 7 Al 4.844507 4.843861 2.093409 2.093476 2.489323 8 Al 2.093409 2.093476 4.844507 4.843861 2.489323 6 7 8 6 Br 0.000000 7 Al 2.489323 0.000000 8 Al 2.489323 3.466911 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Cl4),SGV'(Br2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 2.752723 -1.828503 2 17 0 0.000000 2.751779 1.829123 3 17 0 0.000000 -2.752723 -1.828503 4 17 0 0.000000 -2.751779 1.829123 5 35 0 1.786579 0.000000 -0.000304 6 35 0 -1.786579 0.000000 -0.000304 7 13 0 0.000000 -1.733456 0.000009 8 13 0 0.000000 1.733456 0.000009 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5201436 0.2991269 0.2928909 General basis read from cards: (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 17 No pseudopotential on this center. 2 17 No pseudopotential on this center. 3 17 No pseudopotential on this center. 4 17 No pseudopotential on this center. 5 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 6 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 7 13 No pseudopotential on this center. 8 13 No pseudopotential on this center. ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 5 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 6 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 8 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** There are 48 symmetry adapted cartesian basis functions of A1 symmetry. There are 17 symmetry adapted cartesian basis functions of A2 symmetry. There are 21 symmetry adapted cartesian basis functions of B1 symmetry. There are 44 symmetry adapted cartesian basis functions of B2 symmetry. There are 45 symmetry adapted basis functions of A1 symmetry. There are 17 symmetry adapted basis functions of A2 symmetry. There are 21 symmetry adapted basis functions of B1 symmetry. There are 41 symmetry adapted basis functions of B2 symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 750.0335969096 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.03D-03 NBF= 45 17 21 41 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 45 17 21 41 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 (B2) (B2) (A1) (A1) (A1) (B2) (B2) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (B1) (A2) (A1) (B2) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (A2) (A1) (B2) (B2) (B1) (B1) (A1) (A1) (B2) (A2) (B1) (B2) (A2) (A1) (B1) Virtual (A1) (B2) (B1) (B2) (A1) (A1) (A2) (B2) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (B2) (B2) (A1) (A1) (B2) (A1) (B1) (A2) (B2) (B1) (B1) (A1) (A2) (A1) (A2) (B2) (A1) (B1) (A2) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (B2) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (B1) (A2) (A2) (B1) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=37822348. 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) = -2352.40630798 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= 679 LenP2D= 3980. 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=37753980. 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= 9.52D+01 3.63D+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= 1.07D+01 8.41D-01. 15 vectors produced by pass 2 Test12= 2.52D-14 6.67D-09 XBig12= 1.57D-01 1.07D-01. 15 vectors produced by pass 3 Test12= 2.52D-14 6.67D-09 XBig12= 1.13D-02 2.14D-02. 15 vectors produced by pass 4 Test12= 2.52D-14 6.67D-09 XBig12= 1.33D-04 3.23D-03. 15 vectors produced by pass 5 Test12= 2.52D-14 6.67D-09 XBig12= 4.24D-07 1.53D-04. 12 vectors produced by pass 6 Test12= 2.52D-14 6.67D-09 XBig12= 7.36D-10 5.82D-06. 3 vectors produced by pass 7 Test12= 2.52D-14 6.67D-09 XBig12= 1.89D-12 2.43D-07. 2 vectors produced by pass 8 Test12= 2.52D-14 6.67D-09 XBig12= 5.07D-15 1.16D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 107 with 15 vectors. Isotropic polarizability for W= 0.000000 107.06 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 (B2) (A1) (B2) (A1) (A1) (B2) (B2) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (A2) (B1) (B1) (A2) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (A1) (B2) (B2) (B1) (B1) (A1) (A1) (B1) (B2) (A2) (A2) (B2) (B1) (A1) Virtual (A1) (B2) (B1) (B2) (A1) (A2) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A2) (B2) (A2) (B1) (B1) (A1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (B2) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (B1) (A2) (A2) (B1) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.53736-101.53734-101.53734-101.53733 -56.15906 Alpha occ. eigenvalues -- -56.15905 -9.47114 -9.47112 -9.47110 -9.47109 Alpha occ. eigenvalues -- -7.23078 -7.23077 -7.23075 -7.23075 -7.22607 Alpha occ. eigenvalues -- -7.22606 -7.22604 -7.22603 -7.22588 -7.22587 Alpha occ. eigenvalues -- -7.22585 -7.22585 -4.24814 -4.24814 -2.80225 Alpha occ. eigenvalues -- -2.80225 -2.80142 -2.80142 -2.79925 -2.79924 Alpha occ. eigenvalues -- -0.85444 -0.84201 -0.83147 -0.83135 -0.83025 Alpha occ. eigenvalues -- -0.82359 -0.49395 -0.48451 -0.43059 -0.42575 Alpha occ. eigenvalues -- -0.41812 -0.40560 -0.40316 -0.38052 -0.37062 Alpha occ. eigenvalues -- -0.36916 -0.35835 -0.35661 -0.35471 -0.34942 Alpha occ. eigenvalues -- -0.34690 -0.34239 -0.33788 -0.33500 Alpha virt. eigenvalues -- -0.06866 -0.06246 -0.03018 0.01473 0.01666 Alpha virt. eigenvalues -- 0.02758 0.02922 0.04715 0.08945 0.11972 Alpha virt. eigenvalues -- 0.13534 0.14951 0.16251 0.17930 0.18188 Alpha virt. eigenvalues -- 0.21436 0.32016 0.32839 0.32972 0.33800 Alpha virt. eigenvalues -- 0.34031 0.34116 0.34780 0.41248 0.43200 Alpha virt. eigenvalues -- 0.43428 0.43574 0.45081 0.45510 0.46125 Alpha virt. eigenvalues -- 0.48467 0.50128 0.50687 0.53933 0.55140 Alpha virt. eigenvalues -- 0.55991 0.57300 0.59706 0.60593 0.61069 Alpha virt. eigenvalues -- 0.61897 0.62566 0.62891 0.64005 0.67435 Alpha virt. eigenvalues -- 0.68135 0.68425 0.79571 0.84946 0.85002 Alpha virt. eigenvalues -- 0.85079 0.85220 0.85303 0.85404 0.85560 Alpha virt. eigenvalues -- 0.86536 0.89334 0.90278 0.91714 0.92673 Alpha virt. eigenvalues -- 0.94964 0.95382 0.98986 1.01984 1.20468 Alpha virt. eigenvalues -- 1.21261 1.27167 1.27697 19.05612 19.81317 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cl 16.828039 -0.017301 0.000047 -0.000001 -0.017816 -0.017816 2 Cl -0.017301 16.828125 -0.000001 0.000048 -0.017822 -0.017822 3 Cl 0.000047 -0.000001 16.828039 -0.017301 -0.017816 -0.017816 4 Cl -0.000001 0.000048 -0.017301 16.828125 -0.017822 -0.017822 5 Br -0.017816 -0.017822 -0.017816 -0.017822 6.815833 -0.047327 6 Br -0.017816 -0.017822 -0.017816 -0.017822 -0.047327 6.815833 7 Al -0.004219 -0.004221 0.412340 0.412319 0.213347 0.213347 8 Al 0.412340 0.412319 -0.004219 -0.004221 0.213347 0.213347 7 8 1 Cl -0.004219 0.412340 2 Cl -0.004221 0.412319 3 Cl 0.412340 -0.004219 4 Cl 0.412319 -0.004221 5 Br 0.213347 0.213347 6 Br 0.213347 0.213347 7 Al 11.303496 -0.036926 8 Al -0.036926 11.303496 Mulliken charges: 1 1 Cl -0.183272 2 Cl -0.183324 3 Cl -0.183272 4 Cl -0.183324 5 Br -0.123922 6 Br -0.123922 7 Al 0.490518 8 Al 0.490518 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl -0.183272 2 Cl -0.183324 3 Cl -0.183272 4 Cl -0.183324 5 Br -0.123922 6 Br -0.123922 7 Al 0.490518 8 Al 0.490518 APT charges: 1 1 Cl -0.588052 2 Cl -0.588050 3 Cl -0.588052 4 Cl -0.588050 5 Br -0.671991 6 Br -0.671991 7 Al 1.848093 8 Al 1.848093 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Cl -0.588052 2 Cl -0.588050 3 Cl -0.588052 4 Cl -0.588050 5 Br -0.671991 6 Br -0.671991 7 Al 1.848093 8 Al 1.848093 Electronic spatial extent (au): = 3338.5306 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0016 Tot= 0.0016 Quadrupole moment (field-independent basis, Debye-Ang): XX= -104.1857 YY= -115.7040 ZZ= -114.1684 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.1670 YY= -4.3513 ZZ= -2.8157 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.0280 XYY= 0.0000 XXY= 0.0000 XXZ= -0.0071 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.0092 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -708.5505 YYYY= -2991.2179 ZZZZ= -1154.9873 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -580.3115 XXZZ= -317.4690 YYZZ= -710.1835 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.500335969096D+02 E-N=-7.084742326408D+03 KE= 2.329846331192D+03 Symmetry A1 KE= 1.052668407805D+03 Symmetry A2 KE= 1.121264305038D+02 Symmetry B1 KE= 1.143786942794D+02 Symmetry B2 KE= 1.050672798604D+03 Exact polarizability: 90.437 0.000 125.366 0.000 0.000 105.378 Approx polarizability: 133.310 0.000 155.096 0.000 0.000 148.814 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. 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 --- -5.1638 -5.0470 -3.1763 0.0044 0.0045 0.0048 Low frequencies --- 14.8308 63.2723 86.0759 Diagonal vibrational polarizability: 47.7485146 102.8294820 75.4933488 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 A1 A2 B1 Frequencies -- 14.8308 63.2723 86.0753 Red. masses -- 41.0118 34.9689 47.7808 Frc consts -- 0.0053 0.0825 0.2086 IR Inten -- 0.3440 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 17 0.00 0.37 0.27 0.50 0.00 0.00 0.42 0.00 0.00 2 17 0.00 -0.37 0.27 -0.50 0.00 0.00 -0.42 0.00 0.00 3 17 0.00 -0.37 0.27 -0.50 0.00 0.00 0.42 0.00 0.00 4 17 0.00 0.37 0.27 0.50 0.00 0.00 -0.42 0.00 0.00 5 35 0.00 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 -0.38 6 35 0.00 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 0.38 7 13 0.00 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.00 8 13 0.00 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.00 4 5 6 A1 B1 B2 Frequencies -- 86.8570 107.5761 111.0652 Red. masses -- 36.1703 44.4388 32.7369 Frc consts -- 0.1608 0.3030 0.2379 IR Inten -- 0.0000 4.5742 0.0000 Atom AN X Y Z X Y Z X Y Z 1 17 0.00 0.45 0.13 0.43 0.00 0.00 0.00 -0.39 0.17 2 17 0.00 0.45 -0.13 0.43 0.00 0.00 0.00 0.39 0.17 3 17 0.00 -0.45 0.13 0.43 0.00 0.00 0.00 -0.39 -0.17 4 17 0.00 -0.45 -0.13 0.43 0.00 0.00 0.00 0.39 -0.17 5 35 -0.15 0.00 0.00 -0.33 0.00 0.00 0.00 0.00 0.00 6 35 0.15 0.00 0.00 -0.33 0.00 0.00 0.00 0.00 0.00 7 13 0.00 -0.20 0.00 -0.14 0.00 0.00 0.00 0.00 -0.37 8 13 0.00 0.20 0.00 -0.14 0.00 0.00 0.00 0.00 0.37 7 8 9 B2 A2 A1 Frequencies -- 125.6565 134.8744 138.3625 Red. masses -- 40.8813 47.1331 39.3302 Frc consts -- 0.3803 0.5052 0.4436 IR Inten -- 8.1423 0.0000 7.0417 Atom AN X Y Z X Y Z X Y Z 1 17 0.00 0.35 0.28 -0.36 0.00 0.00 0.00 0.36 -0.17 2 17 0.00 0.35 -0.28 -0.36 0.00 0.00 0.00 -0.36 -0.17 3 17 0.00 0.35 -0.28 0.36 0.00 0.00 0.00 -0.36 -0.17 4 17 0.00 0.35 0.28 0.36 0.00 0.00 0.00 0.36 -0.17 5 35 0.00 -0.27 0.00 0.00 -0.39 0.00 0.00 0.00 0.27 6 35 0.00 -0.27 0.00 0.00 0.39 0.00 0.00 0.00 0.27 7 13 0.00 -0.14 0.00 -0.30 0.00 0.00 0.00 0.00 -0.34 8 13 0.00 -0.14 0.00 0.30 0.00 0.00 0.00 0.00 -0.34 10 11 12 A1 A2 B2 Frequencies -- 162.6558 196.8910 240.9972 Red. masses -- 53.6505 30.8914 36.9962 Frc consts -- 0.8363 0.7056 1.2660 IR Inten -- 0.0000 0.0000 99.7738 Atom AN X Y Z X Y Z X Y Z 1 17 0.00 0.15 0.27 0.02 0.00 0.00 0.00 -0.10 0.31 2 17 0.00 0.15 -0.27 0.02 0.00 0.00 0.00 -0.10 -0.31 3 17 0.00 -0.15 0.27 -0.02 0.00 0.00 0.00 -0.10 -0.31 4 17 0.00 -0.15 -0.27 -0.02 0.00 0.00 0.00 -0.10 0.31 5 35 0.48 0.00 0.00 0.00 -0.19 0.00 0.00 0.25 0.00 6 35 -0.48 0.00 0.00 0.00 0.19 0.00 0.00 0.25 0.00 7 13 0.00 0.29 0.00 0.68 0.00 0.00 0.00 -0.47 0.00 8 13 0.00 -0.29 0.00 -0.68 0.00 0.00 0.00 -0.47 0.00 13 14 15 A1 B1 B2 Frequencies -- 246.7453 341.3059 467.2290 Red. masses -- 36.5222 30.2302 30.5920 Frc consts -- 1.3101 2.0748 3.9347 IR Inten -- 0.0000 160.6437 346.5584 Atom AN X Y Z X Y Z X Y Z 1 17 0.00 -0.11 0.34 0.07 0.00 0.00 0.00 0.17 -0.28 2 17 0.00 -0.11 -0.34 0.07 0.00 0.00 0.00 0.17 0.28 3 17 0.00 0.11 0.34 0.07 0.00 0.00 0.00 0.17 0.28 4 17 0.00 0.11 -0.34 0.07 0.00 0.00 0.00 0.17 -0.28 5 35 -0.23 0.00 0.00 0.17 0.00 0.00 0.00 0.03 0.00 6 35 0.23 0.00 0.00 0.17 0.00 0.00 0.00 0.03 0.00 7 13 0.00 0.45 0.00 -0.68 0.00 0.00 0.00 -0.53 0.00 8 13 0.00 -0.45 0.00 -0.68 0.00 0.00 0.00 -0.53 0.00 16 17 18 A1 B2 A1 Frequencies -- 493.9100 608.1240 616.3375 Red. masses -- 30.0656 29.1543 29.0950 Frc consts -- 4.3213 6.3524 6.5119 IR Inten -- 0.0001 0.0001 331.8062 Atom AN X Y Z X Y Z X Y Z 1 17 0.00 0.16 -0.26 0.00 0.12 -0.23 0.00 -0.12 0.23 2 17 0.00 0.16 0.26 0.00 -0.12 -0.23 0.00 0.12 0.23 3 17 0.00 -0.16 -0.26 0.00 0.12 0.23 0.00 0.12 0.23 4 17 0.00 -0.16 0.26 0.00 -0.12 0.23 0.00 -0.12 0.23 5 35 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 6 35 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 7 13 0.00 0.56 0.00 0.00 0.00 -0.60 0.00 0.00 -0.61 8 13 0.00 -0.56 0.00 0.00 0.00 0.60 0.00 0.00 -0.61 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 17 and mass 34.96885 Atom 2 has atomic number 17 and mass 34.96885 Atom 3 has atomic number 17 and mass 34.96885 Atom 4 has atomic number 17 and mass 34.96885 Atom 5 has atomic number 35 and mass 78.91834 Atom 6 has atomic number 35 and mass 78.91834 Atom 7 has atomic number 13 and mass 26.98154 Atom 8 has atomic number 13 and mass 26.98154 Molecular mass: 351.67517 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 3469.697676033.362356161.81995 X 0.00000 1.00000 0.00000 Y 1.00000 0.00000 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) 0.02496 0.01436 0.01406 Rotational constants (GHZ): 0.52014 0.29913 0.29289 Zero-point vibrational energy 25377.4 (Joules/Mol) 6.06534 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 21.34 91.03 123.84 124.97 154.78 (Kelvin) 159.80 180.79 194.05 199.07 234.03 283.28 346.74 355.01 491.06 672.24 710.63 874.95 886.77 Zero-point correction= 0.009666 (Hartree/Particle) Thermal correction to Energy= 0.022526 Thermal correction to Enthalpy= 0.023470 Thermal correction to Gibbs Free Energy= -0.034191 Sum of electronic and zero-point Energies= -2352.396642 Sum of electronic and thermal Energies= -2352.383782 Sum of electronic and thermal Enthalpies= -2352.382838 Sum of electronic and thermal Free Energies= -2352.440499 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.135 36.951 121.358 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 31.845 Vibrational 12.358 30.989 46.046 Vibration 1 0.593 1.986 7.228 Vibration 2 0.597 1.972 4.352 Vibration 3 0.601 1.959 3.747 Vibration 4 0.601 1.958 3.730 Vibration 5 0.606 1.943 3.312 Vibration 6 0.607 1.940 3.250 Vibration 7 0.611 1.927 3.011 Vibration 8 0.613 1.919 2.875 Vibration 9 0.614 1.915 2.826 Vibration 10 0.623 1.888 2.519 Vibration 11 0.636 1.844 2.162 Vibration 12 0.658 1.778 1.796 Vibration 13 0.661 1.768 1.754 Vibration 14 0.721 1.593 1.206 Vibration 15 0.825 1.323 0.745 Vibration 16 0.850 1.264 0.674 Vibration 17 0.967 1.015 0.436 Vibration 18 0.976 0.997 0.422 Q Log10(Q) Ln(Q) Total Bot 0.532884D+16 15.726633 36.211910 Total V=0 0.148782D+21 20.172551 46.449016 Vib (Bot) 0.101127D+02 1.004869 2.313796 Vib (Bot) 1 0.139696D+02 1.145185 2.636885 Vib (Bot) 2 0.326244D+01 0.513543 1.182476 Vib (Bot) 3 0.239026D+01 0.378446 0.871403 Vib (Bot) 4 0.236844D+01 0.374463 0.862232 Vib (Bot) 5 0.190485D+01 0.279860 0.644402 Vib (Bot) 6 0.184365D+01 0.265678 0.611747 Vib (Bot) 7 0.162414D+01 0.210624 0.484979 Vib (Bot) 8 0.150964D+01 0.178874 0.411871 Vib (Bot) 9 0.147023D+01 0.167386 0.385421 Vib (Bot) 10 0.124188D+01 0.094080 0.216627 Vib (Bot) 11 0.101391D+01 0.006001 0.013818 Vib (Bot) 12 0.813253D+00 -0.089775 -0.206714 Vib (Bot) 13 0.792198D+00 -0.101167 -0.232945 Vib (Bot) 14 0.543593D+00 -0.264726 -0.609554 Vib (Bot) 15 0.361851D+00 -0.441470 -1.016522 Vib (Bot) 16 0.334553D+00 -0.475534 -1.094958 Vib (Bot) 17 0.243488D+00 -0.613523 -1.412688 Vib (Bot) 18 0.238190D+00 -0.623076 -1.434685 Vib (V=0) 0.282350D+06 5.450787 12.550902 Vib (V=0) 1 0.144786D+02 1.160726 2.672669 Vib (V=0) 2 0.380053D+01 0.579845 1.335141 Vib (V=0) 3 0.294200D+01 0.468642 1.079089 Vib (V=0) 4 0.292064D+01 0.465479 1.071804 Vib (V=0) 5 0.246938D+01 0.392587 0.903966 Vib (V=0) 6 0.241025D+01 0.382061 0.879729 Vib (V=0) 7 0.219936D+01 0.342297 0.788168 Vib (V=0) 8 0.209029D+01 0.320206 0.737302 Vib (V=0) 9 0.205293D+01 0.312374 0.719267 Vib (V=0) 10 0.183876D+01 0.264524 0.609090 Vib (V=0) 11 0.163050D+01 0.212320 0.488885 Vib (V=0) 12 0.145466D+01 0.162762 0.374774 Vib (V=0) 13 0.143679D+01 0.157394 0.362412 Vib (V=0) 14 0.123858D+01 0.092922 0.213962 Vib (V=0) 15 0.111720D+01 0.048131 0.110826 Vib (V=0) 16 0.110160D+01 0.042025 0.096766 Vib (V=0) 17 0.105614D+01 0.023719 0.054616 Vib (V=0) 18 0.105384D+01 0.022773 0.052437 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.203281D+07 6.308096 14.524929 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000000000 0.000003141 -0.000008180 2 17 0.000000000 -0.000003348 -0.000009433 3 17 0.000000000 -0.000003141 -0.000008180 4 17 0.000000000 0.000003348 -0.000009433 5 35 0.000000531 0.000000000 -0.000002672 6 35 -0.000000531 0.000000000 -0.000002672 7 13 0.000000000 0.000000502 0.000020284 8 13 0.000000000 -0.000000502 0.000020284 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020284 RMS 0.000007048 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 --- 0.00036 0.00530 0.01025 0.01524 0.01529 Eigenvalues --- 0.02030 0.02451 0.02861 0.03288 0.04715 Eigenvalues --- 0.06383 0.09879 0.11510 0.15673 0.25831 Eigenvalues --- 0.28453 0.41374 0.42351 Angle between quadratic step and forces= 86.05 degrees. ClnCor: largest displacement from symmetrization is 3.14D-11 for atom 4. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 5.42D-20 for atom 6. TrRot= 0.000000 0.000000 -0.000079 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y1 5.20189 0.00000 0.00000 -0.00090 -0.00090 5.20099 Z1 -3.45537 -0.00001 0.00000 -0.00034 -0.00042 -3.45579 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 5.20011 0.00000 0.00000 0.00088 0.00088 5.20099 Z2 3.45654 -0.00001 0.00000 -0.00036 -0.00044 3.45610 X3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y3 -5.20189 0.00000 0.00000 0.00090 0.00090 -5.20099 Z3 -3.45537 -0.00001 0.00000 -0.00034 -0.00042 -3.45579 X4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y4 -5.20011 0.00000 0.00000 -0.00088 -0.00088 -5.20099 Z4 3.45654 -0.00001 0.00000 -0.00036 -0.00044 3.45610 X5 3.37614 0.00000 0.00000 0.00001 0.00001 3.37616 Y5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z5 -0.00058 0.00000 0.00000 0.00081 0.00073 0.00015 X6 -3.37614 0.00000 0.00000 -0.00001 -0.00001 -3.37616 Y6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z6 -0.00058 0.00000 0.00000 0.00081 0.00073 0.00015 X7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y7 -3.27576 0.00000 0.00000 0.00002 0.00002 -3.27574 Z7 0.00002 0.00002 0.00000 0.00022 0.00014 0.00015 X8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y8 3.27576 0.00000 0.00000 -0.00002 -0.00002 3.27574 Z8 0.00002 0.00002 0.00000 0.00022 0.00014 0.00015 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000897 0.001800 YES RMS Displacement 0.000457 0.001200 YES Predicted change in Energy=-2.673836D-09 Optimization completed. -- Stationary point found. 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Job cpu time: 0 days 0 hours 1 minutes 56.9 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 4 13:27:35 2014.