Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/72883/Gau-1571.inp -scrdir=/home/scan-user-1/run/72883/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 1572. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 25-Feb-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3909452.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=-5/1,2,3; 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; ------------------------ AlBr2Cl4 Frequency GEN 2 ------------------------ Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: Al 1.62234 0.46017 0.00013 Al -1.62234 0.46017 -0.00004 Cl 2.61818 2.30218 0.00036 Cl -2.61818 2.30218 0.00011 Br -2.76276 -1.50791 -0.00029 Br 2.76276 -1.50791 -0.00002 Cl -0.00008 0.45027 1.62769 Cl 0.00008 0.4506 -1.6276 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.622343 0.460172 0.000129 2 13 0 -1.622343 0.460172 -0.000036 3 17 0 2.618176 2.302184 0.000361 4 17 0 -2.618176 2.302184 0.000105 5 35 0 -2.762758 -1.507908 -0.000288 6 35 0 2.762758 -1.507908 -0.000017 7 17 0 -0.000080 0.450272 1.627692 8 17 0 0.000080 0.450599 -1.627601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.244686 0.000000 3 Cl 2.093966 4.623312 0.000000 4 Cl 4.623312 2.093966 5.236352 0.000000 5 Br 4.806501 2.274618 6.593273 3.812834 0.000000 6 Br 2.274618 4.806501 3.812834 6.593273 5.525516 7 Cl 2.298111 2.298115 3.596255 3.596254 3.757283 8 Cl 2.298115 2.298111 3.596256 3.596256 3.757282 6 7 8 6 Br 0.000000 7 Cl 3.757284 0.000000 8 Cl 3.757282 3.255293 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.622343 0.460172 0.000129 2 13 0 -1.622343 0.460172 -0.000036 3 17 0 2.618176 2.302184 0.000361 4 17 0 -2.618176 2.302184 0.000105 5 35 0 -2.762758 -1.507908 -0.000288 6 35 0 2.762758 -1.507908 -0.000017 7 17 0 -0.000080 0.450272 1.627692 8 17 0 0.000080 0.450599 -1.627601 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5380694 0.2512492 0.1958722 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 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 17 No pseudopotential on this center. 8 17 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 0.1398310000D+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 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 0.2518010000D+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 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 **** There are 124 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 825.9403444311 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= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T NBF= 124 NBsUse= 124 1.00D-06 NBFU= 124 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. 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. Keep R1 ints in memory in canonical form, NReq=37524068. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41626666 A.U. after 12 cycles Convg = 0.5973D-08 -V/T = 2.0097 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 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. 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 doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 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 canonical form, NReq=37079550. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=5. 24 vectors produced by pass 0 Test12= 1.40D-14 3.70D-09 XBig12= 1.07D+02 4.48D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 1.40D-14 3.70D-09 XBig12= 1.05D+01 8.32D-01. 24 vectors produced by pass 2 Test12= 1.40D-14 3.70D-09 XBig12= 2.11D-01 1.20D-01. 24 vectors produced by pass 3 Test12= 1.40D-14 3.70D-09 XBig12= 8.49D-03 1.83D-02. 24 vectors produced by pass 4 Test12= 1.40D-14 3.70D-09 XBig12= 2.03D-05 1.08D-03. 22 vectors produced by pass 5 Test12= 1.40D-14 3.70D-09 XBig12= 5.38D-08 7.04D-05. 9 vectors produced by pass 6 Test12= 1.40D-14 3.70D-09 XBig12= 5.69D-11 1.47D-06. 3 vectors produced by pass 7 Test12= 1.40D-14 3.70D-09 XBig12= 1.06D-13 5.28D-08. Inverted reduced A of dimension 154 with in-core refinement. Isotropic polarizability for W= 0.000000 104.80 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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 -- -101.59184-101.59182-101.53726-101.53725 -56.16349 Alpha occ. eigenvalues -- -56.16347 -9.52757 -9.52751 -9.47101 -9.47098 Alpha occ. eigenvalues -- -7.28554 -7.28552 -7.28466 -7.28466 -7.28123 Alpha occ. eigenvalues -- -7.28120 -7.23062 -7.23062 -7.22596 -7.22596 Alpha occ. eigenvalues -- -7.22574 -7.22574 -4.25133 -4.25131 -2.80531 Alpha occ. eigenvalues -- -2.80531 -2.80453 -2.80449 -2.80281 -2.80280 Alpha occ. eigenvalues -- -0.91066 -0.88778 -0.83718 -0.83563 -0.78016 Alpha occ. eigenvalues -- -0.77943 -0.51120 -0.50850 -0.46392 -0.43578 Alpha occ. eigenvalues -- -0.42581 -0.41245 -0.41198 -0.40144 -0.38668 Alpha occ. eigenvalues -- -0.37258 -0.35482 -0.35257 -0.35063 -0.34940 Alpha occ. eigenvalues -- -0.32294 -0.32277 -0.31974 -0.31905 Alpha virt. eigenvalues -- -0.06379 -0.04771 -0.03204 0.01409 0.01941 Alpha virt. eigenvalues -- 0.02806 0.03030 0.05141 0.08363 0.11542 Alpha virt. eigenvalues -- 0.13388 0.14621 0.14933 0.17126 0.18198 Alpha virt. eigenvalues -- 0.19681 0.27893 0.32834 0.32998 0.33495 Alpha virt. eigenvalues -- 0.33674 0.34866 0.37522 0.37702 0.37833 Alpha virt. eigenvalues -- 0.40927 0.43218 0.43769 0.47848 0.47932 Alpha virt. eigenvalues -- 0.50577 0.51284 0.52100 0.53700 0.54147 Alpha virt. eigenvalues -- 0.54405 0.55281 0.55284 0.58690 0.61770 Alpha virt. eigenvalues -- 0.61984 0.63113 0.64138 0.65059 0.65093 Alpha virt. eigenvalues -- 0.66713 0.69182 0.74051 0.79890 0.80704 Alpha virt. eigenvalues -- 0.81566 0.84439 0.84530 0.85544 0.85676 Alpha virt. eigenvalues -- 0.85770 0.86034 0.89703 0.95224 0.95322 Alpha virt. eigenvalues -- 0.97355 0.97540 1.05748 1.06523 1.09201 Alpha virt. eigenvalues -- 1.14463 1.25495 1.25843 19.15946 19.51578 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.290143 -0.043811 0.420029 -0.004530 -0.002327 0.449390 2 Al -0.043811 11.290143 -0.004530 0.420029 0.449390 -0.002327 3 Cl 0.420029 -0.004530 16.823692 0.000022 -0.000003 -0.017269 4 Cl -0.004530 0.420029 0.000022 16.823692 -0.017269 -0.000003 5 Br -0.002327 0.449390 -0.000003 -0.017269 6.755223 0.000005 6 Br 0.449390 -0.002327 -0.017269 -0.000003 0.000005 6.755223 7 Cl 0.199065 0.199063 -0.018421 -0.018421 -0.018084 -0.018084 8 Cl 0.199063 0.199065 -0.018421 -0.018421 -0.018084 -0.018084 7 8 1 Al 0.199065 0.199063 2 Al 0.199063 0.199065 3 Cl -0.018421 -0.018421 4 Cl -0.018421 -0.018421 5 Br -0.018084 -0.018084 6 Br -0.018084 -0.018084 7 Cl 16.883886 -0.049975 8 Cl -0.049975 16.883886 Mulliken atomic charges: 1 1 Al 0.492979 2 Al 0.492979 3 Cl -0.185100 4 Cl -0.185100 5 Br -0.148850 6 Br -0.148850 7 Cl -0.159029 8 Cl -0.159029 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.492979 2 Al 0.492979 3 Cl -0.185100 4 Cl -0.185100 5 Br -0.148850 6 Br -0.148850 7 Cl -0.159029 8 Cl -0.159029 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 Al 1.822744 2 Al 1.822744 3 Cl -0.584104 4 Cl -0.584104 5 Br -0.516269 6 Br -0.516269 7 Cl -0.722371 8 Cl -0.722370 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Al 1.822744 2 Al 1.822744 3 Cl -0.584104 4 Cl -0.584104 5 Br -0.516269 6 Br -0.516269 7 Cl -0.722371 8 Cl -0.722370 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 2829.9462 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1655 Z= 0.0000 Tot= 0.1655 Quadrupole moment (field-independent basis, Debye-Ang): XX= -116.8668 YY= -114.5158 ZZ= -102.9040 XY= 0.0000 XZ= -0.0007 YZ= -0.0012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4379 YY= -3.0870 ZZ= 8.5249 XY= 0.0000 XZ= -0.0007 YZ= -0.0012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -115.0622 ZZZ= -0.0099 XYY= 0.0000 XXY= -37.8095 XXZ= -0.0038 XZZ= 0.0000 YZZ= -32.7118 YYZ= -0.0050 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3097.2156 YYYY= -1427.6166 ZZZZ= -521.5072 XXXY= 0.0000 XXXZ= -0.0678 YYYX= 0.0000 YYYZ= -0.0443 ZZZX= -0.0589 ZZZY= -0.0477 XXYY= -767.6181 XXZZ= -572.7599 YYZZ= -330.4541 XXYZ= -0.0198 YYXZ= -0.0216 ZZXY= 0.0000 N-N= 8.259403444311D+02 E-N=-7.235306362338D+03 KE= 2.329922854169D+03 Exact polarizability: 117.696 0.000 118.550 0.002 0.004 78.155 Approx polarizability: 143.314 0.000 171.554 0.001 0.006 111.043 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -3.5628 -2.3451 -0.0037 -0.0029 0.0004 1.1905 Low frequencies --- 17.1982 50.9748 78.5446 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 -- 17.1982 50.9747 78.5446 Red. masses -- 51.7099 43.2984 42.3509 Frc consts -- 0.0090 0.0663 0.1539 IR Inten -- 0.4369 0.0000 0.0225 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.09 0.00 0.00 0.00 0.12 0.13 -0.03 0.00 2 13 0.00 0.09 0.00 0.00 0.00 -0.12 -0.13 -0.03 0.00 3 17 0.37 -0.11 0.00 0.00 0.00 0.61 0.55 -0.25 0.00 4 17 -0.37 -0.11 0.00 0.00 0.00 -0.61 -0.55 -0.25 0.00 5 35 0.41 -0.15 0.00 0.00 0.00 0.31 -0.29 0.06 0.00 6 35 -0.41 -0.15 0.00 0.00 0.00 -0.31 0.29 0.06 0.00 7 17 0.00 0.39 0.00 -0.12 0.00 0.00 0.00 0.15 -0.08 8 17 0.00 0.39 0.00 0.12 0.00 0.00 0.00 0.15 0.08 4 5 6 A A A Frequencies -- 98.9636 103.2447 120.5226 Red. masses -- 41.9886 37.9325 38.6319 Frc consts -- 0.2423 0.2382 0.3306 IR Inten -- 0.1745 2.7653 12.9126 Atom AN X Y Z X Y Z X Y Z 1 13 0.15 0.36 0.00 0.00 0.00 -0.25 -0.28 -0.01 0.00 2 13 0.15 -0.36 0.00 0.00 0.00 -0.25 -0.28 0.01 0.00 3 17 0.38 0.25 0.00 0.00 0.00 0.03 0.37 -0.38 0.00 4 17 0.38 -0.25 0.00 0.00 0.00 0.03 0.37 0.38 0.00 5 35 -0.30 -0.14 0.00 0.00 0.00 0.21 0.06 -0.23 0.00 6 35 -0.30 0.14 0.00 0.00 0.00 0.21 0.06 0.23 0.00 7 17 0.17 0.00 0.00 0.00 -0.54 -0.32 -0.29 0.00 0.00 8 17 0.17 0.00 0.00 0.00 0.54 -0.32 -0.29 0.00 0.00 7 8 9 A A A Frequencies -- 122.7751 156.7777 158.4885 Red. masses -- 34.1950 31.3218 41.2716 Frc consts -- 0.3037 0.4536 0.6108 IR Inten -- 5.9768 0.0000 5.1378 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.00 -0.25 0.00 0.00 0.53 -0.06 0.15 0.00 2 13 0.00 0.00 -0.25 0.00 0.00 -0.53 0.06 0.15 0.00 3 17 0.00 0.00 0.43 0.00 0.00 -0.26 0.30 -0.05 0.00 4 17 0.00 0.00 0.43 0.00 0.00 0.26 -0.30 -0.05 0.00 5 35 0.00 0.00 0.05 0.00 0.00 0.09 0.17 0.22 0.00 6 35 0.00 0.00 0.05 0.00 0.00 -0.09 -0.17 0.22 0.00 7 17 0.00 0.36 -0.35 -0.38 0.00 0.00 0.00 -0.55 0.02 8 17 0.00 -0.36 -0.35 0.38 0.00 0.00 0.00 -0.55 -0.02 10 11 12 A A A Frequencies -- 193.9407 263.9264 278.8696 Red. masses -- 35.0484 31.0086 38.3008 Frc consts -- 0.7767 1.2726 1.7549 IR Inten -- 1.5861 0.0000 25.4209 Atom AN X Y Z X Y Z X Y Z 1 13 0.39 0.18 0.00 0.00 0.00 0.50 0.10 0.18 0.00 2 13 -0.39 0.18 0.00 0.00 0.00 -0.50 0.10 -0.18 0.00 3 17 0.14 0.42 0.00 0.00 0.00 0.04 0.20 0.32 0.00 4 17 -0.14 0.42 0.00 0.00 0.00 -0.04 0.20 -0.32 0.00 5 35 -0.02 -0.18 0.00 0.00 0.00 -0.01 0.11 0.19 0.00 6 35 0.02 -0.18 0.00 0.00 0.00 0.01 0.11 -0.19 0.00 7 17 0.00 -0.14 -0.27 0.50 0.00 0.00 -0.52 0.00 0.00 8 17 0.00 -0.14 0.27 -0.50 0.00 0.00 -0.52 0.00 0.00 13 14 15 A A A Frequencies -- 308.6104 413.2847 419.9327 Red. masses -- 36.3730 29.3583 30.2080 Frc consts -- 2.0410 2.9545 3.1386 IR Inten -- 2.2045 149.1384 410.8817 Atom AN X Y Z X Y Z X Y Z 1 13 -0.05 0.13 0.00 0.00 0.00 0.59 0.60 -0.22 0.00 2 13 0.05 0.13 0.00 0.00 0.00 0.59 0.60 0.22 0.00 3 17 0.15 0.20 0.00 0.00 0.00 -0.04 -0.09 -0.12 0.00 4 17 -0.15 0.20 0.00 0.00 0.00 -0.04 -0.09 0.12 0.00 5 35 -0.07 -0.12 0.00 0.00 0.00 -0.02 -0.08 -0.12 0.00 6 35 0.07 -0.12 0.00 0.00 0.00 -0.02 -0.08 0.12 0.00 7 17 0.00 -0.04 0.63 0.00 0.00 -0.38 -0.21 0.00 0.00 8 17 0.00 -0.04 -0.63 0.00 0.00 -0.38 -0.21 0.00 0.00 16 17 18 A A A Frequencies -- 461.1962 570.1669 582.2075 Red. masses -- 29.5941 29.4404 29.3164 Frc consts -- 3.7087 5.6389 5.8549 IR Inten -- 34.4948 32.1173 277.8623 Atom AN X Y Z X Y Z X Y Z 1 13 0.61 -0.25 0.00 0.15 0.59 0.00 0.19 0.58 0.00 2 13 -0.61 -0.25 0.00 0.15 -0.59 0.00 -0.19 0.58 0.00 3 17 -0.07 -0.08 0.00 -0.17 -0.31 0.00 -0.16 -0.31 0.00 4 17 0.07 -0.08 0.00 -0.17 0.31 0.00 0.16 -0.31 0.00 5 35 0.07 0.11 0.00 0.03 0.06 0.00 -0.02 -0.05 0.00 6 35 -0.07 0.11 0.00 0.03 -0.06 0.00 0.02 -0.05 0.00 7 17 0.00 0.02 0.19 -0.01 0.00 0.00 0.00 -0.02 0.03 8 17 0.00 0.02 -0.19 -0.01 0.00 0.00 0.00 -0.02 -0.03 ------------------- - 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 35 and mass 78.91834 Atom 7 has atomic number 17 and mass 34.96885 Atom 8 has atomic number 17 and mass 34.96885 Molecular mass: 351.67517 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 3354.104647183.071589213.87322 X 1.00000 0.00000 -0.00005 Y 0.00000 1.00000 -0.00010 Z 0.00005 0.00010 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) 0.02582 0.01206 0.00940 Rotational constants (GHZ): 0.53807 0.25125 0.19587 Zero-point vibrational energy 26315.6 (Joules/Mol) 6.28958 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 24.74 73.34 113.01 142.39 148.55 (Kelvin) 173.40 176.65 225.57 228.03 279.04 379.73 401.23 444.02 594.62 604.19 663.56 820.34 837.67 Zero-point correction= 0.010023 (Hartree/Particle) Thermal correction to Energy= 0.022567 Thermal correction to Enthalpy= 0.023511 Thermal correction to Gibbs Free Energy= -0.034137 Sum of electronic and zero-point Energies= -2352.406244 Sum of electronic and thermal Energies= -2352.393700 Sum of electronic and thermal Enthalpies= -2352.392756 Sum of electronic and thermal Free Energies= -2352.450404 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.161 36.763 121.330 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 33.762 Vibrational 12.383 30.801 44.102 Vibration 1 0.593 1.986 6.934 Vibration 2 0.595 1.977 4.779 Vibration 3 0.600 1.964 3.927 Vibration 4 0.604 1.950 3.475 Vibration 5 0.605 1.947 3.392 Vibration 6 0.609 1.932 3.092 Vibration 7 0.610 1.930 3.056 Vibration 8 0.620 1.895 2.588 Vibration 9 0.621 1.893 2.568 Vibration 10 0.635 1.848 2.190 Vibration 11 0.670 1.739 1.636 Vibration 12 0.679 1.713 1.541 Vibration 13 0.698 1.657 1.370 Vibration 14 0.777 1.441 0.915 Vibration 15 0.783 1.427 0.892 Vibration 16 0.819 1.336 0.763 Vibration 17 0.926 1.096 0.504 Vibration 18 0.939 1.070 0.481 Q Log10(Q) Ln(Q) Total Bot 0.503306D+16 15.701832 36.154804 Total V=0 0.205173D+21 20.312120 46.770385 Vib (Bot) 0.364043D+01 0.561153 1.292103 Vib (Bot) 1 0.120458D+02 1.080835 2.488715 Vib (Bot) 2 0.405502D+01 0.607992 1.399954 Vib (Bot) 3 0.262258D+01 0.418729 0.964159 Vib (Bot) 4 0.207418D+01 0.316847 0.729567 Vib (Bot) 5 0.198651D+01 0.298091 0.686381 Vib (Bot) 6 0.169539D+01 0.229270 0.527913 Vib (Bot) 7 0.166341D+01 0.220998 0.508867 Vib (Bot) 8 0.129077D+01 0.110849 0.255239 Vib (Bot) 9 0.127618D+01 0.105910 0.243868 Vib (Bot) 10 0.103047D+01 0.013037 0.030019 Vib (Bot) 11 0.734502D+00 -0.134007 -0.308563 Vib (Bot) 12 0.689843D+00 -0.161250 -0.371291 Vib (Bot) 13 0.613217D+00 -0.212386 -0.489036 Vib (Bot) 14 0.427034D+00 -0.369538 -0.850893 Vib (Bot) 15 0.418159D+00 -0.378659 -0.871895 Vib (Bot) 16 0.368433D+00 -0.433642 -0.998498 Vib (Bot) 17 0.269886D+00 -0.568820 -1.309756 Vib (Bot) 18 0.261153D+00 -0.583105 -1.342650 Vib (V=0) 0.148403D+06 5.171441 11.907684 Vib (V=0) 1 0.125562D+02 1.098857 2.530212 Vib (V=0) 2 0.458572D+01 0.661408 1.522948 Vib (V=0) 3 0.316982D+01 0.501035 1.153675 Vib (V=0) 4 0.263360D+01 0.420549 0.968351 Vib (V=0) 5 0.254847D+01 0.406280 0.935494 Vib (V=0) 6 0.226758D+01 0.355563 0.818714 Vib (V=0) 7 0.223693D+01 0.349652 0.805103 Vib (V=0) 8 0.188423D+01 0.275134 0.633518 Vib (V=0) 9 0.187063D+01 0.271988 0.626275 Vib (V=0) 10 0.164537D+01 0.216264 0.497967 Vib (V=0) 11 0.138853D+01 0.142557 0.328249 Vib (V=0) 12 0.135199D+01 0.130973 0.301576 Vib (V=0) 13 0.129122D+01 0.111002 0.255590 Vib (V=0) 14 0.115754D+01 0.063536 0.146296 Vib (V=0) 15 0.115181D+01 0.061381 0.141335 Vib (V=0) 16 0.112108D+01 0.049637 0.114294 Vib (V=0) 17 0.106819D+01 0.028648 0.065964 Vib (V=0) 18 0.106409D+01 0.026980 0.062123 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.533348D+07 6.727011 15.489515 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000045745 0.000030697 -0.000000249 2 13 -0.000045745 0.000030693 0.000000244 3 17 -0.000006273 -0.000033890 0.000000050 4 17 0.000006271 -0.000033888 -0.000000039 5 35 -0.000012150 0.000001282 -0.000000041 6 35 0.000012151 0.000001280 0.000000030 7 17 -0.000000124 0.000001904 -0.000071881 8 17 0.000000124 0.000001921 0.000071886 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071886 RMS 0.000028200 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 0.00472 0.01112 0.01633 0.01664 Eigenvalues --- 0.01972 0.02234 0.03007 0.03882 0.05399 Eigenvalues --- 0.08370 0.11796 0.13749 0.19270 0.23339 Eigenvalues --- 0.26912 0.37771 0.39078 Angle between quadratic step and forces= 56.64 degrees. Linear search not attempted -- first point. TrRot= 0.000000 -0.000037 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 3.06578 0.00005 0.00000 0.00106 0.00106 3.06684 Y1 0.86960 0.00003 0.00000 0.00008 0.00004 0.86964 Z1 0.00024 0.00000 0.00000 -0.00001 -0.00001 0.00024 X2 -3.06578 -0.00005 0.00000 -0.00106 -0.00106 -3.06684 Y2 0.86960 0.00003 0.00000 0.00008 0.00004 0.86964 Z2 -0.00007 0.00000 0.00000 0.00001 0.00001 -0.00006 X3 4.94764 -0.00001 0.00000 0.00172 0.00172 4.94935 Y3 4.35050 -0.00003 0.00000 -0.00051 -0.00055 4.34995 Z3 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 X4 -4.94764 0.00001 0.00000 -0.00172 -0.00172 -4.94935 Y4 4.35050 -0.00003 0.00000 -0.00051 -0.00055 4.34995 Z4 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 X5 -5.22086 -0.00001 0.00000 -0.00164 -0.00164 -5.22250 Y5 -2.84953 0.00000 0.00000 0.00039 0.00035 -2.84918 Z5 -0.00054 0.00000 0.00000 0.00000 0.00000 -0.00055 X6 5.22086 0.00001 0.00000 0.00164 0.00164 5.22250 Y6 -2.84953 0.00000 0.00000 0.00039 0.00035 -2.84918 Z6 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 X7 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 Y7 0.85089 0.00000 0.00000 0.00020 0.00016 0.85105 Z7 3.07589 -0.00007 0.00000 -0.00108 -0.00108 3.07481 X8 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 Y8 0.85151 0.00000 0.00000 0.00020 0.00016 0.85167 Z8 -3.07572 0.00007 0.00000 0.00108 0.00108 -3.07464 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.001716 0.001800 YES RMS Displacement 0.000835 0.001200 YES Predicted change in Energy=-1.554988D-07 Optimization completed. -- Stationary point found. 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,0.10654603\\-0.00004575,-0.00003070,0.00000025,0.00004575,-0.00003069 ,-0.00000024,0.00000627,0.00003389,-0.00000005,-0.00000627,0.00003389, 0.00000004,0.00001215,-0.00000128,0.00000004,-0.00001215,-0.00000128,- 0.00000003,0.00000012,-0.00000190,0.00007188,-0.00000012,-0.00000192,- 0.00007189\\\@ EVERYTHING'S GOT A MORAL, IF ONLY YOU CAN FIND IT. -- LEWIS CARROL, ALICE IN WONDERLAND Job cpu time: 0 days 0 hours 5 minutes 0.5 seconds. File lengths (MBytes): RWF= 27 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 25 15:58:13 2013.