Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/73047/Gau-19796.inp -scrdir=/home/scan-user-1/run/73047/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 19797. 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.3917988.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; -------------------------------------- fourthisomer631gdpfrequencycalculation -------------------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: Al 1.50373 -0.60923 0. Al -1.50373 0.60923 0. Cl 1.74753 -2.6888 0.00001 Br 3.29188 0.79666 0.00001 Cl 0. 0. -1.62761 Cl 0. 0.00001 1.62761 Br -3.29188 -0.79667 -0.00001 Cl -1.74753 2.6888 -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 13 0 1.503729 -0.609233 -0.000001 2 13 0 -1.503730 0.609234 0.000001 3 17 0 1.747526 -2.688795 0.000012 4 35 0 3.291882 0.796662 0.000005 5 17 0 0.000004 -0.000001 -1.627608 6 17 0 -0.000002 0.000008 1.627608 7 35 0 -3.291879 -0.796667 -0.000005 8 17 0 -1.747534 2.688796 -0.000012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.244915 0.000000 3 Cl 2.093804 4.631162 0.000000 4 Br 2.274650 4.799273 3.812276 0.000000 5 Cl 2.298142 2.298150 3.596191 3.757693 0.000000 6 Cl 2.298150 2.298142 3.596190 3.757692 3.255216 7 Br 4.799269 2.274650 5.382913 6.773818 3.757694 8 Cl 4.631167 2.093805 6.413574 5.382925 3.596191 6 7 8 6 Cl 0.000000 7 Br 3.757695 0.000000 8 Cl 3.596192 3.812277 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 -1.503729 -0.609233 0.000001 2 13 0 1.503730 0.609234 -0.000001 3 17 0 -1.747526 -2.688795 -0.000012 4 35 0 -3.291882 0.796662 -0.000005 5 17 0 -0.000004 -0.000001 1.627608 6 17 0 0.000002 0.000008 -1.627608 7 35 0 3.291879 -0.796667 0.000005 8 17 0 1.747534 2.688796 0.000012 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6237752 0.2264067 0.1891514 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 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 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 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 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 **** 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 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 823.9590499431 Hartrees. Warning! Br atom 4 may be hypervalent but has no d functions. Warning! Br atom 7 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= 4231. 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=37523808. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41629858 A.U. after 12 cycles Convg = 0.6743D-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= 4231. LDataN: DoStor=T MaxTD1= 6 Len= 172 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes 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= 9.63D+01 3.64D+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= 9.40D+00 8.52D-01. 24 vectors produced by pass 2 Test12= 1.40D-14 3.70D-09 XBig12= 1.79D-01 1.18D-01. 24 vectors produced by pass 3 Test12= 1.40D-14 3.70D-09 XBig12= 5.00D-03 1.57D-02. 24 vectors produced by pass 4 Test12= 1.40D-14 3.70D-09 XBig12= 6.50D-06 5.22D-04. 24 vectors produced by pass 5 Test12= 1.40D-14 3.70D-09 XBig12= 1.12D-08 2.51D-05. 7 vectors produced by pass 6 Test12= 1.40D-14 3.70D-09 XBig12= 9.96D-12 6.62D-07. 3 vectors produced by pass 7 Test12= 1.40D-14 3.70D-09 XBig12= 1.11D-14 1.90D-08. Inverted reduced A of dimension 154 with in-core refinement. Isotropic polarizability for W= 0.000000 104.84 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 -- -101.59187-101.59184-101.53721-101.53720 -56.16348 Alpha occ. eigenvalues -- -56.16346 -9.52759 -9.52753 -9.47098 -9.47096 Alpha occ. eigenvalues -- -7.28556 -7.28555 -7.28468 -7.28468 -7.28125 Alpha occ. eigenvalues -- -7.28122 -7.23060 -7.23059 -7.22593 -7.22593 Alpha occ. eigenvalues -- -7.22572 -7.22571 -4.25132 -4.25130 -2.80531 Alpha occ. eigenvalues -- -2.80530 -2.80452 -2.80449 -2.80281 -2.80280 Alpha occ. eigenvalues -- -0.91068 -0.88779 -0.83727 -0.83553 -0.78031 Alpha occ. eigenvalues -- -0.77930 -0.51122 -0.50850 -0.46394 -0.43352 Alpha occ. eigenvalues -- -0.42997 -0.41242 -0.40892 -0.40144 -0.38859 Alpha occ. eigenvalues -- -0.37179 -0.35663 -0.35271 -0.34931 -0.34823 Alpha occ. eigenvalues -- -0.32584 -0.32053 -0.32036 -0.31845 Alpha virt. eigenvalues -- -0.06385 -0.04771 -0.03204 0.01410 0.01965 Alpha virt. eigenvalues -- 0.02807 0.03031 0.05058 0.08428 0.11542 Alpha virt. eigenvalues -- 0.13243 0.14619 0.15181 0.16953 0.18324 Alpha virt. eigenvalues -- 0.19621 0.27900 0.32943 0.33015 0.33246 Alpha virt. eigenvalues -- 0.33675 0.35193 0.37259 0.37422 0.37829 Alpha virt. eigenvalues -- 0.41231 0.43380 0.44135 0.47426 0.47873 Alpha virt. eigenvalues -- 0.49368 0.52525 0.53269 0.53314 0.53581 Alpha virt. eigenvalues -- 0.54342 0.55201 0.55377 0.58854 0.61792 Alpha virt. eigenvalues -- 0.61945 0.63475 0.63955 0.64570 0.64677 Alpha virt. eigenvalues -- 0.67043 0.68882 0.74315 0.79829 0.80540 Alpha virt. eigenvalues -- 0.81847 0.84456 0.84683 0.84804 0.85500 Alpha virt. eigenvalues -- 0.85655 0.86735 0.89811 0.95096 0.95467 Alpha virt. eigenvalues -- 0.96893 0.97990 1.05155 1.06566 1.09196 Alpha virt. eigenvalues -- 1.14460 1.25524 1.25845 19.29784 19.41006 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.291102 -0.044029 0.419842 0.448365 0.199158 0.199155 2 Al -0.044029 11.291101 -0.004649 -0.001669 0.199155 0.199158 3 Cl 0.419842 -0.004649 16.823166 -0.017331 -0.018512 -0.018512 4 Br 0.448365 -0.001669 -0.017331 6.756399 -0.018005 -0.018005 5 Cl 0.199158 0.199155 -0.018512 -0.018005 16.883673 -0.049980 6 Cl 0.199155 0.199158 -0.018512 -0.018005 -0.049980 16.883673 7 Br -0.001669 0.448364 0.000001 -0.000003 -0.018005 -0.018005 8 Cl -0.004649 0.419842 -0.000003 0.000001 -0.018512 -0.018512 7 8 1 Al -0.001669 -0.004649 2 Al 0.448364 0.419842 3 Cl 0.000001 -0.000003 4 Br -0.000003 0.000001 5 Cl -0.018005 -0.018512 6 Cl -0.018005 -0.018512 7 Br 6.756399 -0.017331 8 Cl -0.017331 16.823167 Mulliken atomic charges: 1 1 Al 0.492725 2 Al 0.492726 3 Cl -0.184003 4 Br -0.149751 5 Cl -0.158971 6 Cl -0.158971 7 Br -0.149751 8 Cl -0.184004 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.492725 2 Al 0.492726 3 Cl -0.184003 4 Br -0.149751 5 Cl -0.158971 6 Cl -0.158971 7 Br -0.149751 8 Cl -0.184004 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 Al 1.822536 2 Al 1.822536 3 Cl -0.580739 4 Br -0.519509 5 Cl -0.722288 6 Cl -0.722288 7 Br -0.519509 8 Cl -0.580739 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Al 1.822536 2 Al 1.822536 3 Cl -0.580739 4 Br -0.519509 5 Cl -0.722288 6 Cl -0.722288 7 Br -0.519509 8 Cl -0.580739 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 2636.7863 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= -116.9655 YY= -114.5760 ZZ= -102.9037 XY= -0.3463 XZ= -0.0001 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4838 YY= -3.0942 ZZ= 8.5780 XY= -0.3463 XZ= -0.0001 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= -0.0002 ZZZ= 0.0000 XYY= -0.0001 XXY= -0.0001 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3051.4892 YYYY= -1434.0602 ZZZZ= -521.5052 XXXY= -194.1480 XXXZ= -0.0030 YYYX= -216.1727 YYYZ= -0.0015 ZZZX= -0.0027 ZZZY= -0.0016 XXYY= -743.4738 XXZZ= -568.9413 YYZZ= -325.7786 XXYZ= -0.0008 YYXZ= -0.0010 ZZXY= -54.2039 N-N= 8.239590499431D+02 E-N=-7.231345161016D+03 KE= 2.329924226037D+03 Exact polarizability: 124.304 -7.240 112.027 0.000 0.000 78.181 Approx polarizability: 156.621 -19.615 158.278 0.000 0.000 111.085 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -4.7965 -0.0038 -0.0035 -0.0020 1.4551 2.2602 Low frequencies --- 18.1749 49.1211 73.0074 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 18.1749 49.1211 73.0074 Red. masses -- 43.7776 46.9368 52.2018 Frc consts -- 0.0085 0.0667 0.1639 IR Inten -- 0.4660 0.0685 0.0000 Atom AN X Y Z X Y Z X Y Z 1 13 -0.07 -0.12 0.00 0.00 0.00 0.16 0.19 -0.15 0.00 2 13 -0.07 -0.12 0.00 0.00 0.00 0.16 -0.19 0.15 0.00 3 17 -0.47 -0.07 0.00 0.00 0.00 0.55 0.45 -0.17 0.00 4 35 0.21 0.24 0.00 0.00 0.00 -0.38 0.43 0.13 0.00 5 17 0.04 -0.39 0.00 0.00 0.00 0.17 0.00 0.00 0.07 6 17 0.04 -0.39 0.00 0.00 0.00 0.17 0.00 0.00 -0.07 7 35 0.21 0.24 0.00 0.00 0.00 -0.38 -0.43 -0.13 0.00 8 17 -0.47 -0.07 0.00 0.00 0.00 0.55 -0.45 0.17 0.00 4 5 6 A A A Frequencies -- 105.0978 109.3276 117.2178 Red. masses -- 39.5416 36.5448 34.7093 Frc consts -- 0.2573 0.2574 0.2810 IR Inten -- 0.0000 0.0000 8.6579 Atom AN X Y Z X Y Z X Y Z 1 13 -0.06 0.29 0.00 0.00 0.00 -0.11 0.00 0.00 -0.33 2 13 0.06 -0.29 0.00 0.00 0.00 0.11 0.00 0.00 -0.33 3 17 0.54 0.22 0.00 0.00 0.00 -0.22 0.00 0.00 0.41 4 35 -0.21 0.15 0.00 0.00 0.00 0.14 0.00 0.00 0.13 5 17 0.00 0.00 0.04 -0.33 0.56 0.00 0.00 0.00 -0.45 6 17 0.00 0.00 -0.04 0.33 -0.56 0.00 0.00 0.00 -0.45 7 35 0.21 -0.15 0.00 0.00 0.00 -0.14 0.00 0.00 0.13 8 17 -0.54 -0.22 0.00 0.00 0.00 0.22 0.00 0.00 0.41 7 8 9 A A A Frequencies -- 119.8105 157.0587 159.5183 Red. masses -- 37.6722 31.2763 39.4045 Frc consts -- 0.3186 0.4546 0.5908 IR Inten -- 12.7397 0.0000 6.3746 Atom AN X Y Z X Y Z X Y Z 1 13 0.25 0.19 0.00 0.00 0.00 0.52 0.03 -0.18 0.00 2 13 0.25 0.19 0.00 0.00 0.00 -0.52 0.03 -0.18 0.00 3 17 -0.42 0.28 0.00 0.00 0.00 -0.27 -0.25 -0.16 0.00 4 35 -0.04 -0.22 0.00 0.00 0.00 -0.09 0.22 -0.09 0.00 5 17 0.32 0.06 0.00 0.32 0.21 0.00 -0.28 0.49 0.00 6 17 0.32 0.06 0.00 -0.32 -0.21 0.00 -0.28 0.49 0.00 7 35 -0.04 -0.22 0.00 0.00 0.00 0.09 0.22 -0.09 0.00 8 17 -0.42 0.28 0.00 0.00 0.00 0.27 -0.25 -0.16 0.00 10 11 12 A A A Frequencies -- 191.7758 263.6912 280.2186 Red. masses -- 36.5461 31.0288 37.8837 Frc consts -- 0.7919 1.2712 1.7527 IR Inten -- 0.0000 0.0000 28.5694 Atom AN X Y Z X Y Z X Y Z 1 13 -0.31 -0.30 0.00 0.00 0.00 0.50 -0.04 -0.21 0.00 2 13 0.31 0.30 0.00 0.00 0.00 -0.50 -0.04 -0.21 0.00 3 17 0.07 -0.43 0.00 0.00 0.00 0.04 -0.07 -0.38 0.00 4 35 -0.13 0.18 0.00 0.00 0.00 0.01 -0.16 0.13 0.00 5 17 0.00 0.00 -0.27 -0.46 -0.19 0.00 0.45 0.25 0.00 6 17 0.00 0.00 0.27 0.46 0.19 0.00 0.45 0.25 0.00 7 35 0.13 -0.18 0.00 0.00 0.00 -0.01 -0.16 0.13 0.00 8 17 -0.07 0.43 0.00 0.00 0.00 -0.04 -0.07 -0.38 0.00 13 14 15 A A A Frequencies -- 307.7716 412.7341 421.2590 Red. masses -- 36.4786 29.3572 30.1825 Frc consts -- 2.0358 2.9465 3.1558 IR Inten -- 0.0000 149.1146 438.5864 Atom AN X Y Z X Y Z X Y Z 1 13 0.10 -0.11 0.00 0.00 0.00 0.59 0.64 0.02 0.00 2 13 -0.10 0.11 0.00 0.00 0.00 0.59 0.64 0.02 0.00 3 17 -0.06 -0.24 0.00 0.00 0.00 -0.04 -0.04 -0.15 0.00 4 35 -0.12 0.09 0.00 0.00 0.00 -0.02 -0.11 0.09 0.00 5 17 0.00 0.00 0.63 0.00 0.00 -0.38 -0.20 -0.06 0.00 6 17 0.00 0.00 -0.63 0.00 0.00 -0.38 -0.20 -0.06 0.00 7 35 0.12 -0.09 0.00 0.00 0.00 -0.02 -0.11 0.09 0.00 8 17 0.06 0.24 0.00 0.00 0.00 -0.04 -0.04 -0.15 0.00 16 17 18 A A A Frequencies -- 459.2767 574.1706 578.9991 Red. masses -- 29.6269 29.3878 29.3559 Frc consts -- 3.6820 5.7082 5.7983 IR Inten -- 0.0000 0.0000 316.1019 Atom AN X Y Z X Y Z X Y Z 1 13 0.66 -0.03 0.00 -0.02 0.60 0.00 -0.10 0.60 0.00 2 13 -0.66 0.03 0.00 0.02 -0.60 0.00 -0.10 0.60 0.00 3 17 -0.04 -0.09 0.00 -0.04 -0.36 0.00 -0.03 -0.34 0.00 4 35 -0.11 0.08 0.00 0.04 -0.04 0.00 0.05 -0.04 0.00 5 17 0.00 0.00 -0.19 0.00 0.00 -0.03 0.00 -0.02 0.00 6 17 0.00 0.00 0.19 0.00 0.00 0.03 0.00 -0.02 0.00 7 35 0.11 -0.08 0.00 -0.04 0.04 0.00 0.05 -0.04 0.00 8 17 0.04 0.09 0.00 0.04 0.36 0.00 -0.03 -0.34 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 35 and mass 78.91834 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 17 and mass 34.96885 Molecular mass: 351.67517 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 2893.255867971.235009541.25047 X 0.99968 0.02524 0.00000 Y -0.02524 0.99968 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02994 0.01087 0.00908 Rotational constants (GHZ): 0.62378 0.22641 0.18915 Zero-point vibrational energy 26307.3 (Joules/Mol) 6.28759 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 26.15 70.67 105.04 151.21 157.30 (Kelvin) 168.65 172.38 225.97 229.51 275.92 379.39 403.17 442.81 593.83 606.10 660.80 826.10 833.05 Zero-point correction= 0.010020 (Hartree/Particle) Thermal correction to Energy= 0.022566 Thermal correction to Enthalpy= 0.023510 Thermal correction to Gibbs Free Energy= -0.034126 Sum of electronic and zero-point Energies= -2352.406279 Sum of electronic and thermal Energies= -2352.393733 Sum of electronic and thermal Enthalpies= -2352.392788 Sum of electronic and thermal Free Energies= -2352.450425 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.160 36.764 121.306 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 33.753 Vibrational 12.383 30.803 44.086 Vibration 1 0.593 1.986 6.824 Vibration 2 0.595 1.978 4.852 Vibration 3 0.599 1.967 4.071 Vibration 4 0.605 1.945 3.358 Vibration 5 0.606 1.942 3.281 Vibration 6 0.608 1.935 3.146 Vibration 7 0.609 1.933 3.103 Vibration 8 0.621 1.895 2.585 Vibration 9 0.621 1.892 2.556 Vibration 10 0.634 1.851 2.211 Vibration 11 0.670 1.739 1.637 Vibration 12 0.680 1.710 1.532 Vibration 13 0.698 1.659 1.374 Vibration 14 0.777 1.443 0.917 Vibration 15 0.784 1.424 0.888 Vibration 16 0.817 1.340 0.768 Vibration 17 0.930 1.087 0.496 Vibration 18 0.936 1.077 0.487 Q Log10(Q) Ln(Q) Total Bot 0.497543D+16 15.696831 36.143288 Total V=0 0.202143D+21 20.305658 46.755506 Vib (Bot) 0.361458D+01 0.558058 1.284975 Vib (Bot) 1 0.113981D+02 1.056831 2.433443 Vib (Bot) 2 0.420880D+01 0.624158 1.437176 Vib (Bot) 3 0.282378D+01 0.450831 1.038078 Vib (Bot) 4 0.195076D+01 0.290204 0.668219 Vib (Bot) 5 0.187364D+01 0.272687 0.627885 Vib (Bot) 6 0.174451D+01 0.241674 0.556474 Vib (Bot) 7 0.170575D+01 0.231915 0.534004 Vib (Bot) 8 0.128835D+01 0.110035 0.253364 Vib (Bot) 9 0.126754D+01 0.102961 0.237076 Vib (Bot) 10 0.104294D+01 0.018259 0.042043 Vib (Bot) 11 0.735243D+00 -0.133569 -0.307554 Vib (Bot) 12 0.686035D+00 -0.163654 -0.376827 Vib (Bot) 13 0.615186D+00 -0.210994 -0.485831 Vib (Bot) 14 0.427781D+00 -0.368779 -0.849145 Vib (Bot) 15 0.416419D+00 -0.380469 -0.876063 Vib (Bot) 16 0.370560D+00 -0.431141 -0.992739 Vib (Bot) 17 0.266943D+00 -0.573581 -1.320720 Vib (Bot) 18 0.263446D+00 -0.579309 -1.333908 Vib (V=0) 0.146854D+06 5.166885 11.897192 Vib (V=0) 1 0.119090D+02 1.075876 2.477296 Vib (V=0) 2 0.473839D+01 0.675631 1.555698 Vib (V=0) 3 0.336771D+01 0.527334 1.214233 Vib (V=0) 4 0.251382D+01 0.400334 0.921803 Vib (V=0) 5 0.243921D+01 0.387249 0.891675 Vib (V=0) 6 0.231475D+01 0.364504 0.839302 Vib (V=0) 7 0.227752D+01 0.357462 0.823087 Vib (V=0) 8 0.188197D+01 0.274613 0.632321 Vib (V=0) 9 0.186259D+01 0.270117 0.621968 Vib (V=0) 10 0.165660D+01 0.219218 0.504767 Vib (V=0) 11 0.138915D+01 0.142748 0.328690 Vib (V=0) 12 0.134891D+01 0.129982 0.299295 Vib (V=0) 13 0.129275D+01 0.111515 0.256772 Vib (V=0) 14 0.115802D+01 0.063718 0.146716 Vib (V=0) 15 0.115070D+01 0.060961 0.140367 Vib (V=0) 16 0.112235D+01 0.050127 0.115422 Vib (V=0) 17 0.106680D+01 0.028082 0.064660 Vib (V=0) 18 0.106516D+01 0.027414 0.063123 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.531013D+07 6.725105 15.485127 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000012503 -0.000013959 0.000000460 2 13 -0.000012544 0.000014161 -0.000000460 3 17 -0.000005662 0.000006888 -0.000000068 4 35 -0.000002571 -0.000004716 -0.000000060 5 17 -0.000000297 0.000000074 0.000049835 6 17 0.000000169 -0.000000103 -0.000049835 7 35 0.000002719 0.000004809 0.000000060 8 17 0.000005683 -0.000007154 0.000000068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049835 RMS 0.000015678 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 0.00477 0.01081 0.01693 0.01729 Eigenvalues --- 0.01925 0.02250 0.02978 0.03865 0.05394 Eigenvalues --- 0.08352 0.11770 0.13754 0.19218 0.23288 Eigenvalues --- 0.26915 0.38048 0.38862 Angle between quadratic step and forces= 46.89 degrees. Linear search not attempted -- first point. TrRot= 0.000000 -0.000001 0.000000 0.000004 0.000000 0.000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 2.84164 0.00001 0.00000 0.00036 0.00037 2.84200 Y1 -1.15128 -0.00001 0.00000 -0.00021 -0.00018 -1.15147 Z1 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 X2 -2.84164 -0.00001 0.00000 -0.00036 -0.00037 -2.84200 Y2 1.15129 0.00001 0.00000 0.00021 0.00018 1.15147 Z2 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 X3 3.30235 -0.00001 0.00000 0.00036 0.00040 3.30275 Y3 -5.08109 0.00001 0.00000 -0.00014 -0.00012 -5.08121 Z3 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 X4 6.22076 0.00000 0.00000 0.00032 0.00031 6.22107 Y4 1.50547 0.00000 0.00000 -0.00021 -0.00016 1.50531 Z4 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 X5 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 Y5 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 Z5 -3.07573 0.00005 0.00000 0.00058 0.00058 -3.07516 X6 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 Y6 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 Z6 3.07573 -0.00005 0.00000 -0.00058 -0.00058 3.07516 X7 -6.22075 0.00000 0.00000 -0.00033 -0.00032 -6.22107 Y7 -1.50548 0.00000 0.00000 0.00022 0.00017 -1.50531 Z7 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 X8 -3.30236 0.00001 0.00000 -0.00035 -0.00039 -3.30275 Y8 5.08109 -0.00001 0.00000 0.00015 0.00012 5.08121 Z8 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000576 0.001800 YES RMS Displacement 0.000258 0.001200 YES Predicted change in Energy=-3.235527D-08 Optimization completed. -- Stationary point found. 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CALLED MASTER OF ARTS, AND DOCTOR TO BOOT, FOR TEN YEARS ALMOST I CONFUTE AND UP AND DOWN, WHEREVER IT GOES I DRAG MY STUDENTS BY THE NOSE -- AND SEE THAT FOR ALL OUR SCIENCE AND ART WE CAN KNOW NOTHING. IT BURNS MY HEART. -- FAUST Job cpu time: 0 days 0 hours 3 minutes 21.8 seconds. File lengths (MBytes): RWF= 27 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 26 12:39:53 2013.