Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/73043/Gau-10407.inp -scrdir=/home/scan-user-1/run/73043/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 10408. 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 26-Feb-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3917913.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; ------------------------ al2br2cl4631gdpfreqafraz ------------------------ Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: Al -1.73335 0. 0. Al 1.73335 0. 0. Cl -2.75214 -1.82883 0.00001 Cl -2.75216 1.82882 0. Cl 2.75216 1.82882 -0.00001 Cl 2.75214 -1.82883 0. Br 0. 0.00001 1.78662 Br 0. 0.00001 -1.78662 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 -1.733347 -0.000002 0.000002 2 13 0 1.733347 -0.000002 -0.000002 3 17 0 -2.752137 -1.828829 0.000006 4 17 0 -2.752155 1.828816 0.000004 5 17 0 2.752155 1.828816 -0.000007 6 17 0 2.752137 -1.828829 -0.000003 7 35 0 0.000003 0.000009 1.786623 8 35 0 -0.000003 0.000006 -1.786623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.466694 0.000000 3 Cl 2.093452 4.843983 0.000000 4 Cl 2.093453 4.843997 3.657645 0.000000 5 Cl 4.843997 2.093453 6.608752 5.504310 0.000000 6 Cl 4.843983 2.093452 5.504274 6.608752 3.657645 7 Br 2.489280 2.489279 3.756451 3.756450 3.756451 8 Br 2.489279 2.489280 3.756451 3.756451 3.756450 6 7 8 6 Cl 0.000000 7 Br 3.756451 0.000000 8 Br 3.756451 3.573246 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 1.733347 0.000002 0.000002 2 13 0 -1.733347 0.000002 -0.000002 3 17 0 2.752137 1.828829 0.000006 4 17 0 2.752155 -1.828816 0.000004 5 17 0 -2.752155 -1.828816 -0.000007 6 17 0 -2.752137 1.828829 -0.000003 7 35 0 -0.000003 -0.000009 1.786623 8 35 0 0.000003 -0.000006 -1.786623 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5201276 0.2991440 0.2929039 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 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 750.0438570077 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= 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= 679 LenP2D= 3980. 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=37523836. 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 11 cycles Convg = 0.9358D-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= 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 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=37079536. 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= 9.51D+01 3.63D+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= 1.06D+01 8.10D-01. 24 vectors produced by pass 2 Test12= 1.40D-14 3.70D-09 XBig12= 9.49D-02 9.83D-02. 24 vectors produced by pass 3 Test12= 1.40D-14 3.70D-09 XBig12= 1.09D-03 8.30D-03. 24 vectors produced by pass 4 Test12= 1.40D-14 3.70D-09 XBig12= 2.33D-06 4.15D-04. 23 vectors produced by pass 5 Test12= 1.40D-14 3.70D-09 XBig12= 2.83D-09 1.42D-05. 6 vectors produced by pass 6 Test12= 1.40D-14 3.70D-09 XBig12= 3.44D-12 4.27D-07. 2 vectors produced by pass 7 Test12= 1.40D-14 3.70D-09 XBig12= 4.70D-15 1.60D-08. Inverted reduced A of dimension 151 with in-core refinement. Isotropic polarizability for W= 0.000000 107.06 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 -- -101.53735-101.53735-101.53734-101.53733 -56.15905 Alpha occ. eigenvalues -- -56.15905 -9.47114 -9.47112 -9.47109 -9.47109 Alpha occ. eigenvalues -- -7.23077 -7.23077 -7.23075 -7.23075 -7.22606 Alpha occ. eigenvalues -- -7.22606 -7.22604 -7.22603 -7.22588 -7.22586 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 -0.83134 -0.83025 Alpha occ. eigenvalues -- -0.82361 -0.49395 -0.48452 -0.43059 -0.42575 Alpha occ. eigenvalues -- -0.41812 -0.40559 -0.40315 -0.38053 -0.37062 Alpha occ. eigenvalues -- -0.36916 -0.35835 -0.35662 -0.35471 -0.34942 Alpha occ. eigenvalues -- -0.34690 -0.34239 -0.33788 -0.33500 Alpha virt. eigenvalues -- -0.06865 -0.06245 -0.03017 0.01473 0.01664 Alpha virt. eigenvalues -- 0.02759 0.02921 0.04716 0.08945 0.11971 Alpha virt. eigenvalues -- 0.13535 0.14951 0.16251 0.17930 0.18188 Alpha virt. eigenvalues -- 0.21437 0.32015 0.32840 0.32972 0.33800 Alpha virt. eigenvalues -- 0.34030 0.34116 0.34780 0.41250 0.43199 Alpha virt. eigenvalues -- 0.43428 0.43574 0.45080 0.45510 0.46125 Alpha virt. eigenvalues -- 0.48468 0.50128 0.50688 0.53933 0.55141 Alpha virt. eigenvalues -- 0.55992 0.57300 0.59707 0.60594 0.61069 Alpha virt. eigenvalues -- 0.61897 0.62564 0.62891 0.64005 0.67435 Alpha virt. eigenvalues -- 0.68137 0.68425 0.79571 0.84946 0.85002 Alpha virt. eigenvalues -- 0.85080 0.85220 0.85303 0.85405 0.85561 Alpha virt. eigenvalues -- 0.86536 0.89334 0.90278 0.91714 0.92673 Alpha virt. eigenvalues -- 0.94964 0.95381 0.98986 1.01984 1.20468 Alpha virt. eigenvalues -- 1.21261 1.27166 1.27696 19.05625 19.81321 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.303530 -0.036940 0.412330 0.412329 -0.004221 -0.004221 2 Al -0.036940 11.303530 -0.004221 -0.004221 0.412329 0.412330 3 Cl 0.412330 -0.004221 16.828094 -0.017300 -0.000001 0.000048 4 Cl 0.412329 -0.004221 -0.017300 16.828095 0.000048 -0.000001 5 Cl -0.004221 0.412329 -0.000001 0.000048 16.828095 -0.017300 6 Cl -0.004221 0.412330 0.000048 -0.000001 -0.017300 16.828094 7 Br 0.213354 0.213355 -0.017821 -0.017821 -0.017821 -0.017821 8 Br 0.213355 0.213354 -0.017821 -0.017821 -0.017821 -0.017821 7 8 1 Al 0.213354 0.213355 2 Al 0.213355 0.213354 3 Cl -0.017821 -0.017821 4 Cl -0.017821 -0.017821 5 Cl -0.017821 -0.017821 6 Cl -0.017821 -0.017821 7 Br 6.815766 -0.047317 8 Br -0.047317 6.815766 Mulliken atomic charges: 1 1 Al 0.490485 2 Al 0.490485 3 Cl -0.183306 4 Cl -0.183307 5 Cl -0.183307 6 Cl -0.183306 7 Br -0.123872 8 Br -0.123872 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.490485 2 Al 0.490485 3 Cl -0.183306 4 Cl -0.183307 5 Cl -0.183307 6 Cl -0.183306 7 Br -0.123872 8 Br -0.123872 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 Al 1.848069 2 Al 1.848069 3 Cl -0.588051 4 Cl -0.588052 5 Cl -0.588052 6 Cl -0.588051 7 Br -0.671966 8 Br -0.671966 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Al 1.848069 2 Al 1.848069 3 Cl -0.588051 4 Cl -0.588052 5 Cl -0.588052 6 Cl -0.588051 7 Br -0.671966 8 Br -0.671966 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 3338.3719 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= -115.7052 YY= -114.1690 ZZ= -104.1843 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3524 YY= -2.8161 ZZ= 7.1685 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0006 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.0002 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2990.9905 YYYY= -1155.0028 ZZZZ= -708.5626 XXXY= 0.0000 XXXZ= -0.0022 YYYX= 0.0000 YYYZ= -0.0002 ZZZX= -0.0018 ZZZY= -0.0002 XXYY= -710.1498 XXZZ= -580.2804 YYZZ= -317.4751 XXYZ= -0.0001 YYXZ= -0.0007 ZZXY= 0.0000 N-N= 7.500438570077D+02 E-N=-7.084762908220D+03 KE= 2.329846365490D+03 Exact polarizability: 125.360 0.000 105.378 0.000 0.000 90.439 Approx polarizability: 155.089 0.000 148.815 0.000 0.000 133.315 1 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=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -5.1810 -5.0302 -3.2289 0.0035 0.0041 0.0046 Low frequencies --- 14.8284 63.2817 86.0839 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 -- 14.8284 63.2817 86.0834 Red. masses -- 41.0122 34.9689 47.7805 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 13 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 13 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 17 -0.37 0.27 0.00 0.00 0.00 0.50 0.00 0.00 -0.42 4 17 0.37 0.27 0.00 0.00 0.00 -0.50 0.00 0.00 0.42 5 17 -0.37 0.27 0.00 0.00 0.00 0.50 0.00 0.00 0.42 6 17 0.37 0.27 0.00 0.00 0.00 -0.50 0.00 0.00 -0.42 7 35 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 -0.38 0.00 8 35 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 0.38 0.00 4 5 6 A A A Frequencies -- 86.8560 107.5852 111.0661 Red. masses -- 36.1709 44.4383 32.7368 Frc consts -- 0.1608 0.3030 0.2379 IR Inten -- 0.0000 4.5754 0.0000 Atom AN X Y Z X Y Z X Y Z 1 13 0.20 0.00 0.00 0.00 0.00 -0.14 0.00 0.37 0.00 2 13 -0.20 0.00 0.00 0.00 0.00 -0.14 0.00 -0.37 0.00 3 17 0.45 -0.13 0.00 0.00 0.00 0.43 0.39 0.17 0.00 4 17 0.45 0.13 0.00 0.00 0.00 0.43 -0.39 0.17 0.00 5 17 -0.45 0.13 0.00 0.00 0.00 0.43 -0.39 -0.17 0.00 6 17 -0.45 -0.13 0.00 0.00 0.00 0.43 0.39 -0.17 0.00 7 35 0.00 0.00 -0.15 0.00 0.00 -0.33 0.00 0.00 0.00 8 35 0.00 0.00 0.15 0.00 0.00 -0.33 0.00 0.00 0.00 7 8 9 A A A Frequencies -- 125.6581 134.8768 138.3663 Red. masses -- 40.8810 47.1308 39.3299 Frc consts -- 0.3803 0.5052 0.4436 IR Inten -- 8.1435 0.0000 7.0413 Atom AN X Y Z X Y Z X Y Z 1 13 0.14 0.00 0.00 0.00 0.00 0.30 0.00 0.34 0.00 2 13 0.14 0.00 0.00 0.00 0.00 -0.30 0.00 0.34 0.00 3 17 -0.35 0.28 0.00 0.00 0.00 -0.36 0.36 0.17 0.00 4 17 -0.35 -0.28 0.00 0.00 0.00 -0.36 -0.36 0.17 0.00 5 17 -0.35 0.28 0.00 0.00 0.00 0.36 0.36 0.17 0.00 6 17 -0.35 -0.28 0.00 0.00 0.00 0.36 -0.36 0.17 0.00 7 35 0.27 0.00 0.00 -0.39 0.00 0.00 0.00 -0.27 0.00 8 35 0.27 0.00 0.00 0.39 0.00 0.00 0.00 -0.27 0.00 10 11 12 A A A Frequencies -- 162.6547 196.9326 241.0097 Red. masses -- 53.6488 30.8919 36.9968 Frc consts -- 0.8363 0.7059 1.2661 IR Inten -- 0.0000 0.0000 99.7469 Atom AN X Y Z X Y Z X Y Z 1 13 -0.29 0.00 0.00 0.00 0.00 0.68 0.47 0.00 0.00 2 13 0.29 0.00 0.00 0.00 0.00 -0.68 0.47 0.00 0.00 3 17 0.15 -0.27 0.00 0.00 0.00 -0.02 0.10 0.31 0.00 4 17 0.15 0.27 0.00 0.00 0.00 -0.02 0.10 -0.31 0.00 5 17 -0.15 0.27 0.00 0.00 0.00 0.02 0.10 0.31 0.00 6 17 -0.15 -0.27 0.00 0.00 0.00 0.02 0.10 -0.31 0.00 7 35 0.00 0.00 0.48 0.19 0.00 0.00 -0.25 0.00 0.00 8 35 0.00 0.00 -0.48 -0.19 0.00 0.00 -0.25 0.00 0.00 13 14 15 A A A Frequencies -- 246.7596 341.3346 467.2246 Red. masses -- 36.5227 30.2305 30.5918 Frc consts -- 1.3103 2.0752 3.9346 IR Inten -- 0.0000 160.6481 346.5505 Atom AN X Y Z X Y Z X Y Z 1 13 0.45 0.00 0.00 0.00 0.00 0.68 0.53 0.00 0.00 2 13 -0.45 0.00 0.00 0.00 0.00 0.68 0.53 0.00 0.00 3 17 0.11 0.34 0.00 0.00 0.00 -0.07 -0.17 -0.28 0.00 4 17 0.11 -0.34 0.00 0.00 0.00 -0.07 -0.17 0.28 0.00 5 17 -0.11 -0.34 0.00 0.00 0.00 -0.07 -0.17 -0.28 0.00 6 17 -0.11 0.34 0.00 0.00 0.00 -0.07 -0.17 0.28 0.00 7 35 0.00 0.00 0.23 0.00 0.00 -0.17 -0.03 0.00 0.00 8 35 0.00 0.00 -0.23 0.00 0.00 -0.17 -0.03 0.00 0.00 16 17 18 A A A Frequencies -- 493.9094 608.1082 616.3234 Red. masses -- 30.0653 29.1544 29.0950 Frc consts -- 4.3213 6.3521 6.5116 IR Inten -- 0.0000 0.0000 331.8050 Atom AN X Y Z X Y Z X Y Z 1 13 0.56 0.00 0.00 0.00 0.60 0.00 0.00 0.61 0.00 2 13 -0.56 0.00 0.00 0.00 -0.60 0.00 0.00 0.61 0.00 3 17 -0.16 -0.26 0.00 -0.12 -0.23 0.00 -0.12 -0.23 0.00 4 17 -0.16 0.26 0.00 0.12 -0.23 0.00 0.12 -0.23 0.00 5 17 0.16 0.26 0.00 0.12 0.23 0.00 -0.12 -0.23 0.00 6 17 0.16 -0.26 0.00 -0.12 0.23 0.00 0.12 -0.23 0.00 7 35 0.00 0.00 0.03 0.00 0.00 0.00 0.00 -0.01 0.00 8 35 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 -0.01 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 -- 3469.804576033.018296161.54787 X 1.00000 0.00000 0.00000 Y 0.00000 0.00000 1.00000 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02496 0.01436 0.01406 Rotational constants (GHZ): 0.52013 0.29914 0.29290 Zero-point vibrational energy 25377.9 (Joules/Mol) 6.06547 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 21.33 91.05 123.85 124.97 154.79 (Kelvin) 159.80 180.79 194.06 199.08 234.02 283.34 346.76 355.03 491.10 672.23 710.62 874.93 886.75 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= -0.034845 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= -2352.441153 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.135 36.951 122.734 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 33.222 Vibrational 12.358 30.989 46.045 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 1.795 Vibration 13 0.661 1.768 1.754 Vibration 14 0.721 1.593 1.206 Vibration 15 0.824 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 0.106512D+17 16.027399 36.904449 Total V=0 0.297450D+21 20.473415 47.141779 Vib (Bot) 0.101069D+02 1.004620 2.313222 Vib (Bot) 1 0.139719D+02 1.145256 2.637049 Vib (Bot) 2 0.326195D+01 0.513477 1.182325 Vib (Bot) 3 0.239004D+01 0.378404 0.871308 Vib (Bot) 4 0.236847D+01 0.374468 0.862244 Vib (Bot) 5 0.190468D+01 0.279823 0.644316 Vib (Bot) 6 0.184363D+01 0.265674 0.611738 Vib (Bot) 7 0.162412D+01 0.210618 0.484965 Vib (Bot) 8 0.150961D+01 0.178866 0.411854 Vib (Bot) 9 0.147019D+01 0.167374 0.385392 Vib (Bot) 10 0.124189D+01 0.094083 0.216635 Vib (Bot) 11 0.101368D+01 0.005903 0.013592 Vib (Bot) 12 0.813206D+00 -0.089799 -0.206771 Vib (Bot) 13 0.792146D+00 -0.101195 -0.233009 Vib (Bot) 14 0.543538D+00 -0.264770 -0.609656 Vib (Bot) 15 0.361856D+00 -0.441464 -1.016509 Vib (Bot) 16 0.334554D+00 -0.475534 -1.094957 Vib (Bot) 17 0.243498D+00 -0.613504 -1.412646 Vib (Bot) 18 0.238199D+00 -0.623060 -1.434648 Vib (V=0) 0.282251D+06 5.450636 12.550552 Vib (V=0) 1 0.144809D+02 1.160794 2.672828 Vib (V=0) 2 0.380005D+01 0.579789 1.335014 Vib (V=0) 3 0.294178D+01 0.468610 1.079013 Vib (V=0) 4 0.292067D+01 0.465482 1.071813 Vib (V=0) 5 0.246922D+01 0.392559 0.903901 Vib (V=0) 6 0.241023D+01 0.382059 0.879722 Vib (V=0) 7 0.219934D+01 0.342293 0.788158 Vib (V=0) 8 0.209026D+01 0.320201 0.737289 Vib (V=0) 9 0.205289D+01 0.312365 0.719247 Vib (V=0) 10 0.183876D+01 0.264526 0.609094 Vib (V=0) 11 0.163029D+01 0.212265 0.488758 Vib (V=0) 12 0.145462D+01 0.162750 0.374746 Vib (V=0) 13 0.143675D+01 0.157380 0.362382 Vib (V=0) 14 0.123853D+01 0.092908 0.213929 Vib (V=0) 15 0.111720D+01 0.048132 0.110828 Vib (V=0) 16 0.110160D+01 0.042025 0.096767 Vib (V=0) 17 0.105614D+01 0.023721 0.054620 Vib (V=0) 18 0.105384D+01 0.022775 0.052441 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.406547D+07 6.609111 15.218041 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000012871 0.000000307 0.000000064 2 13 0.000012871 0.000000307 -0.000000064 3 17 0.000000842 0.000002678 -0.000000008 4 17 0.000000955 -0.000002929 -0.000000019 5 17 -0.000000955 -0.000002929 0.000000018 6 17 -0.000000842 0.000002678 0.000000009 7 35 -0.000000018 -0.000000057 0.000001632 8 35 0.000000018 -0.000000056 -0.000001632 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012871 RMS 0.000003935 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 --- 0.02031 0.02451 0.02861 0.03288 0.04715 Eigenvalues --- 0.06386 0.09880 0.11511 0.15676 0.25830 Eigenvalues --- 0.28453 0.41372 0.42349 Angle between quadratic step and forces= 62.93 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.000002 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 -3.27555 -0.00001 0.00000 -0.00019 -0.00019 -3.27574 Y1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 X2 3.27555 0.00001 0.00000 0.00019 0.00019 3.27574 Y2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 X3 -5.20079 0.00000 0.00000 -0.00021 -0.00021 -5.20099 Y3 -3.45599 0.00000 0.00000 0.00003 0.00004 -3.45595 Z3 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 X4 -5.20082 0.00000 0.00000 -0.00017 -0.00017 -5.20099 Y4 3.45596 0.00000 0.00000 -0.00002 -0.00002 3.45594 Z4 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 X5 5.20082 0.00000 0.00000 0.00017 0.00017 5.20099 Y5 3.45596 0.00000 0.00000 -0.00002 -0.00002 3.45594 Z5 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 X6 5.20079 0.00000 0.00000 0.00021 0.00021 5.20099 Y6 -3.45599 0.00000 0.00000 0.00003 0.00004 -3.45595 Z6 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 X7 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 Y7 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 Z7 3.37623 0.00000 0.00000 -0.00007 -0.00007 3.37616 X8 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 Y8 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 Z8 -3.37623 0.00000 0.00000 0.00007 0.00007 -3.37616 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000209 0.001800 YES RMS Displacement 0.000099 0.001200 YES Predicted change in Energy=-2.119810D-09 Optimization completed. -- Stationary point found. 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WHAT WE HAVE YET TO LEARN IS LIKE THE WHOLE WORLD. -- AVVAYIAR Job cpu time: 0 days 0 hours 3 minutes 12.6 seconds. File lengths (MBytes): RWF= 27 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 26 12:33:47 2013.