Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/101194/Gau-7873.inp" -scrdir="/home/scan-user-1/run/101194/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 7874. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 21-Oct-2014 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.8134986.cx1b/rwf ------------------------------------------------------ # freq b3lyp/gen geom=connectivity pseudo=read gfinput ------------------------------------------------------ 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------------------------------------------- Al2Cl4Br2 Dimer with cis Bromides Frequency Calculation ------------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 0. 1.6229 0.46003 Al 0. -1.6229 0.46003 Cl 0. 2.61919 2.30167 Cl 0. -2.61919 2.30167 Cl -1.62698 0. 0.45032 Cl 1.62698 0. 0.45032 Br 0. 2.76417 -1.50755 Br 0. -2.76417 -1.50755 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.622896 0.460034 2 13 0 0.000000 -1.622896 0.460034 3 17 0 0.000000 2.619189 2.301668 4 17 0 0.000000 -2.619189 2.301668 5 17 0 -1.626983 0.000000 0.450322 6 17 0 1.626983 0.000000 0.450322 7 35 0 0.000000 2.764167 -1.507550 8 35 0 0.000000 -2.764167 -1.507550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245792 0.000000 3 Cl 2.093852 4.624597 0.000000 4 Cl 4.624597 2.093852 5.238378 0.000000 5 Cl 2.298034 2.298034 3.596485 3.596485 0.000000 6 Cl 2.298034 2.298034 3.596485 3.596485 3.253966 7 Br 2.274618 4.808088 3.811976 6.594745 3.757786 8 Br 4.808088 2.274618 6.594745 3.811976 3.757786 6 7 8 6 Cl 0.000000 7 Br 3.757786 0.000000 8 Br 3.757786 5.528334 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.622896 0.460034 2 13 0 0.000000 -1.622896 0.460034 3 17 0 0.000000 2.619189 2.301668 4 17 0 0.000000 -2.619189 2.301668 5 17 0 -1.626983 0.000000 0.450322 6 17 0 1.626983 0.000000 0.450322 7 35 0 0.000000 2.764167 -1.507550 8 35 0 0.000000 -2.764167 -1.507550 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5383566 0.2510563 0.1957699 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 48 symmetry adapted cartesian basis functions of A1 symmetry. There are 17 symmetry adapted cartesian basis functions of A2 symmetry. There are 26 symmetry adapted cartesian basis functions of B1 symmetry. There are 39 symmetry adapted cartesian basis functions of B2 symmetry. There are 45 symmetry adapted basis functions of A1 symmetry. There are 17 symmetry adapted basis functions of A2 symmetry. There are 25 symmetry adapted basis functions of B1 symmetry. There are 37 symmetry adapted basis functions of B2 symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 825.9121573220 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.48D-03 NBF= 45 17 25 37 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 45 17 25 37 ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (A2) (A1) (B2) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (A2) (A1) (B2) (B2) (B1) (B1) (A1) (A1) (B1) (B2) (A2) (A2) (B2) (B1) (A1) Virtual (A1) (B2) (B1) (B2) (A1) (A2) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A2) (B1) (A2) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B1) (B1) (A1) (A2) (B2) (B1) (A2) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B1) (B2) (A2) (B1) (B2) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B2) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=37734152. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41626679 A.U. after 12 cycles NFock= 12 Conv=0.50D-08 -V/T= 2.0097 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 124 NBasis= 124 NAE= 54 NBE= 54 NFC= 0 NFV= 0 NROrb= 124 NOA= 54 NOB= 54 NVA= 70 NVB= 70 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=37666058. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 15. 15 vectors produced by pass 0 Test12= 2.52D-14 6.67D-09 XBig12= 1.07D+02 4.48D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 2.52D-14 6.67D-09 XBig12= 1.07D+01 8.42D-01. 15 vectors produced by pass 2 Test12= 2.52D-14 6.67D-09 XBig12= 3.53D-01 1.69D-01. 15 vectors produced by pass 3 Test12= 2.52D-14 6.67D-09 XBig12= 1.43D-02 2.36D-02. 15 vectors produced by pass 4 Test12= 2.52D-14 6.67D-09 XBig12= 8.38D-05 1.90D-03. 15 vectors produced by pass 5 Test12= 2.52D-14 6.67D-09 XBig12= 2.40D-07 1.06D-04. 8 vectors produced by pass 6 Test12= 2.52D-14 6.67D-09 XBig12= 4.57D-10 4.01D-06. 3 vectors produced by pass 7 Test12= 2.52D-14 6.67D-09 XBig12= 1.10D-12 1.75D-07. 2 vectors produced by pass 8 Test12= 2.52D-14 6.67D-09 XBig12= 2.72D-15 8.35D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 103 with 15 vectors. Isotropic polarizability for W= 0.000000 104.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (A1) (B1) (B2) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (A2) (B2) (A1) Virtual (A1) (B2) (B1) (B2) (A1) (A2) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) (A1) (B1) (B1) (A2) (A2) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.59184-101.59182-101.53725-101.53724 -56.16348 Alpha occ. eigenvalues -- -56.16346 -9.52757 -9.52751 -9.47101 -9.47098 Alpha occ. eigenvalues -- -7.28554 -7.28552 -7.28466 -7.28465 -7.28123 Alpha occ. eigenvalues -- -7.28120 -7.23062 -7.23062 -7.22596 -7.22596 Alpha occ. eigenvalues -- -7.22574 -7.22574 -4.25132 -4.25130 -2.80531 Alpha occ. eigenvalues -- -2.80530 -2.80452 -2.80448 -2.80281 -2.80280 Alpha occ. eigenvalues -- -0.91069 -0.88777 -0.83720 -0.83564 -0.78016 Alpha occ. eigenvalues -- -0.77942 -0.51126 -0.50846 -0.46395 -0.43579 Alpha occ. eigenvalues -- -0.42584 -0.41236 -0.41202 -0.40143 -0.38669 Alpha occ. eigenvalues -- -0.37259 -0.35484 -0.35258 -0.35064 -0.34940 Alpha occ. eigenvalues -- -0.32294 -0.32278 -0.31973 -0.31903 Alpha virt. eigenvalues -- -0.06381 -0.04769 -0.03209 0.01412 0.01956 Alpha virt. eigenvalues -- 0.02805 0.03032 0.05129 0.08362 0.11548 Alpha virt. eigenvalues -- 0.13387 0.14618 0.14933 0.17135 0.18198 Alpha virt. eigenvalues -- 0.19674 0.27899 0.32837 0.33001 0.33492 Alpha virt. eigenvalues -- 0.33673 0.34870 0.37521 0.37702 0.37834 Alpha virt. eigenvalues -- 0.40933 0.43200 0.43772 0.47855 0.47933 Alpha virt. eigenvalues -- 0.50571 0.51286 0.52096 0.53705 0.54159 Alpha virt. eigenvalues -- 0.54401 0.55274 0.55281 0.58696 0.61773 Alpha virt. eigenvalues -- 0.61975 0.63108 0.64146 0.65061 0.65091 Alpha virt. eigenvalues -- 0.66704 0.69183 0.74044 0.79898 0.80703 Alpha virt. eigenvalues -- 0.81573 0.84440 0.84531 0.85544 0.85675 Alpha virt. eigenvalues -- 0.85769 0.86033 0.89708 0.95224 0.95325 Alpha virt. eigenvalues -- 0.97359 0.97545 1.05759 1.06514 1.09205 Alpha virt. eigenvalues -- 1.14471 1.25501 1.25847 19.15912 19.51504 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.290000 -0.043766 0.420065 -0.004529 0.199076 0.199076 2 Al -0.043766 11.290000 -0.004529 0.420065 0.199076 0.199076 3 Cl 0.420065 -0.004529 16.823596 0.000022 -0.018406 -0.018406 4 Cl -0.004529 0.420065 0.000022 16.823596 -0.018406 -0.018406 5 Cl 0.199076 0.199076 -0.018406 -0.018406 16.884022 -0.050113 6 Cl 0.199076 0.199076 -0.018406 -0.018406 -0.050113 16.884022 7 Br 0.449416 -0.002337 -0.017310 -0.000003 -0.018061 -0.018061 8 Br -0.002337 0.449416 -0.000003 -0.017310 -0.018061 -0.018061 7 8 1 Al 0.449416 -0.002337 2 Al -0.002337 0.449416 3 Cl -0.017310 -0.000003 4 Cl -0.000003 -0.017310 5 Cl -0.018061 -0.018061 6 Cl -0.018061 -0.018061 7 Br 6.755196 0.000005 8 Br 0.000005 6.755196 Mulliken charges: 1 1 Al 0.492999 2 Al 0.492999 3 Cl -0.185029 4 Cl -0.185029 5 Cl -0.159126 6 Cl -0.159126 7 Br -0.148844 8 Br -0.148844 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.492999 2 Al 0.492999 3 Cl -0.185029 4 Cl -0.185029 5 Cl -0.159126 6 Cl -0.159126 7 Br -0.148844 8 Br -0.148844 APT charges: 1 1 Al 1.822893 2 Al 1.822893 3 Cl -0.584127 4 Cl -0.584127 5 Cl -0.722460 6 Cl -0.722460 7 Br -0.516305 8 Br -0.516305 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Al 1.822893 2 Al 1.822893 3 Cl -0.584127 4 Cl -0.584127 5 Cl -0.722460 6 Cl -0.722460 7 Br -0.516305 8 Br -0.516305 Electronic spatial extent (au): = 2830.5244 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1658 Tot= 0.1658 Quadrupole moment (field-independent basis, Debye-Ang): XX= -102.9055 YY= -116.8802 ZZ= -114.5104 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.5265 YY= -5.4481 ZZ= -3.0784 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -115.0208 XYY= 0.0000 XXY= 0.0000 XXZ= -32.7035 XZZ= 0.0000 YZZ= 0.0000 YYZ= -37.7997 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -521.2327 YYYY= -3099.8942 ZZZZ= -1427.0356 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -573.1165 XXZZ= -330.2979 YYZZ= -767.9204 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 8.259121573220D+02 E-N=-7.235250561265D+03 KE= 2.329923435739D+03 Symmetry A1 KE= 1.052370419063D+03 Symmetry A2 KE= 1.119186597776D+02 Symmetry B1 KE= 4.820997253304D+02 Symmetry B2 KE= 6.835346315679D+02 Exact polarizability: 78.131 0.000 117.744 0.000 0.000 118.519 Approx polarizability: 110.994 0.000 143.378 0.000 0.000 171.496 4 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=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -4.4556 -2.4643 -0.0011 -0.0009 -0.0009 1.1640 Low frequencies --- 17.1470 50.8910 78.5536 Diagonal vibrational polarizability: 41.1601563 98.5665649 73.8611898 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A1 A2 A1 Frequencies -- 17.1470 50.8909 78.5536 Red. masses -- 51.6896 43.2947 42.3637 Frc consts -- 0.0090 0.0661 0.1540 IR Inten -- 0.4378 0.0000 0.0224 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.00 -0.09 0.12 0.00 0.00 0.00 0.13 -0.03 2 13 0.00 0.00 -0.09 -0.12 0.00 0.00 0.00 -0.13 -0.03 3 17 0.00 -0.37 0.11 0.61 0.00 0.00 0.00 0.55 -0.25 4 17 0.00 0.37 0.11 -0.61 0.00 0.00 0.00 -0.55 -0.25 5 17 0.00 0.00 -0.39 0.00 0.12 0.00 0.08 0.00 0.15 6 17 0.00 0.00 -0.39 0.00 -0.12 0.00 -0.08 0.00 0.15 7 35 0.00 0.41 0.15 -0.31 0.00 0.00 0.00 0.29 0.06 8 35 0.00 -0.41 0.15 0.31 0.00 0.00 0.00 -0.29 0.06 4 5 6 B2 B1 B2 Frequencies -- 98.9652 103.1183 120.5324 Red. masses -- 41.9880 37.9323 38.6310 Frc consts -- 0.2423 0.2376 0.3307 IR Inten -- 0.1726 2.7473 12.9175 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.15 0.36 0.25 0.00 0.00 0.00 -0.28 -0.01 2 13 0.00 0.15 -0.36 0.25 0.00 0.00 0.00 -0.28 0.01 3 17 0.00 0.38 0.25 -0.03 0.00 0.00 0.00 0.37 -0.38 4 17 0.00 0.38 -0.25 -0.03 0.00 0.00 0.00 0.37 0.38 5 17 0.00 0.17 0.00 0.32 0.00 -0.54 0.00 -0.29 0.00 6 17 0.00 0.17 0.00 0.32 0.00 0.54 0.00 -0.29 0.00 7 35 0.00 -0.30 0.14 -0.21 0.00 0.00 0.00 0.06 0.23 8 35 0.00 -0.30 -0.14 -0.21 0.00 0.00 0.00 0.06 -0.23 7 8 9 B1 A2 A1 Frequencies -- 122.6781 156.7517 158.4273 Red. masses -- 34.1948 31.3219 41.2673 Frc consts -- 0.3032 0.4534 0.6103 IR Inten -- 5.9971 0.0000 5.1431 Atom AN X Y Z X Y Z X Y Z 1 13 -0.25 0.00 0.00 0.53 0.00 0.00 0.00 0.06 -0.15 2 13 -0.25 0.00 0.00 -0.53 0.00 0.00 0.00 -0.06 -0.15 3 17 0.43 0.00 0.00 -0.26 0.00 0.00 0.00 -0.30 0.05 4 17 0.43 0.00 0.00 0.26 0.00 0.00 0.00 0.30 0.05 5 17 -0.35 0.00 -0.36 0.00 0.38 0.00 0.02 0.00 0.55 6 17 -0.35 0.00 0.36 0.00 -0.38 0.00 -0.02 0.00 0.55 7 35 0.05 0.00 0.00 -0.09 0.00 0.00 0.00 0.17 -0.21 8 35 0.05 0.00 0.00 0.09 0.00 0.00 0.00 -0.17 -0.21 10 11 12 A1 A2 B2 Frequencies -- 193.9188 263.9909 278.9072 Red. masses -- 35.0511 31.0082 38.3017 Frc consts -- 0.7766 1.2732 1.7554 IR Inten -- 1.5868 0.0000 25.4109 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.39 0.18 -0.50 0.00 0.00 0.00 -0.10 -0.18 2 13 0.00 -0.39 0.18 0.50 0.00 0.00 0.00 -0.10 0.18 3 17 0.00 0.14 0.42 -0.04 0.00 0.00 0.00 -0.20 -0.32 4 17 0.00 -0.14 0.42 0.04 0.00 0.00 0.00 -0.20 0.32 5 17 0.27 0.00 -0.14 0.00 0.50 0.00 0.00 0.52 0.00 6 17 -0.27 0.00 -0.14 0.00 -0.50 0.00 0.00 0.52 0.00 7 35 0.00 0.02 -0.18 -0.01 0.00 0.00 0.00 -0.11 0.19 8 35 0.00 -0.02 -0.18 0.01 0.00 0.00 0.00 -0.11 -0.19 13 14 15 A1 B1 B2 Frequencies -- 308.7293 413.2710 420.0834 Red. masses -- 36.3714 29.3583 30.2065 Frc consts -- 2.0425 2.9543 3.1407 IR Inten -- 2.2130 149.0403 411.1773 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.05 -0.13 0.59 0.00 0.00 0.00 0.60 -0.22 2 13 0.00 -0.05 -0.13 0.59 0.00 0.00 0.00 0.60 0.22 3 17 0.00 -0.15 -0.20 -0.04 0.00 0.00 0.00 -0.09 -0.12 4 17 0.00 0.15 -0.20 -0.04 0.00 0.00 0.00 -0.09 0.12 5 17 0.63 0.00 0.04 -0.38 0.00 0.00 0.00 -0.21 0.00 6 17 -0.63 0.00 0.04 -0.38 0.00 0.00 0.00 -0.21 0.00 7 35 0.00 -0.07 0.12 -0.02 0.00 0.00 0.00 -0.08 0.12 8 35 0.00 0.07 0.12 -0.02 0.00 0.00 0.00 -0.08 -0.12 16 17 18 A1 B2 A1 Frequencies -- 461.2818 570.2457 582.2737 Red. masses -- 29.5953 29.4407 29.3169 Frc consts -- 3.7103 5.6406 5.8563 IR Inten -- 34.6148 32.2650 277.6643 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.61 -0.25 0.00 0.15 0.59 0.00 0.19 0.58 2 13 0.00 -0.61 -0.25 0.00 0.15 -0.59 0.00 -0.19 0.58 3 17 0.00 -0.07 -0.08 0.00 -0.17 -0.31 0.00 -0.16 -0.31 4 17 0.00 0.07 -0.08 0.00 -0.17 0.31 0.00 0.16 -0.31 5 17 -0.19 0.00 0.02 0.00 -0.01 0.00 -0.03 0.00 -0.02 6 17 0.19 0.00 0.02 0.00 -0.01 0.00 0.03 0.00 -0.02 7 35 0.00 -0.07 0.11 0.00 0.03 -0.06 0.00 0.02 -0.05 8 35 0.00 0.07 0.11 0.00 0.03 0.06 0.00 -0.02 -0.05 ------------------- - 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 -- 3352.315607188.592469218.68373 X 0.00000 0.00000 1.00000 Y 1.00000 0.00000 0.00000 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02584 0.01205 0.00940 Rotational constants (GHZ): 0.53836 0.25106 0.19577 Zero-point vibrational energy 26316.4 (Joules/Mol) 6.28978 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 24.67 73.22 113.02 142.39 148.36 (Kelvin) 173.42 176.51 225.53 227.94 279.01 379.82 401.28 444.19 594.60 604.41 663.68 820.46 837.76 Zero-point correction= 0.010023 (Hartree/Particle) Thermal correction to Energy= 0.022568 Thermal correction to Enthalpy= 0.023512 Thermal correction to Gibbs Free Energy= -0.033488 Sum of electronic and zero-point Energies= -2352.406243 Sum of electronic and thermal Energies= -2352.393699 Sum of electronic and thermal Enthalpies= -2352.392755 Sum of electronic and thermal Free Energies= -2352.449754 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.161 36.762 119.965 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 32.385 Vibrational 12.384 30.800 44.114 Vibration 1 0.593 1.986 6.940 Vibration 2 0.595 1.977 4.782 Vibration 3 0.600 1.964 3.927 Vibration 4 0.604 1.950 3.475 Vibration 5 0.605 1.947 3.395 Vibration 6 0.609 1.932 3.092 Vibration 7 0.610 1.930 3.058 Vibration 8 0.620 1.895 2.589 Vibration 9 0.621 1.893 2.568 Vibration 10 0.635 1.848 2.190 Vibration 11 0.671 1.739 1.635 Vibration 12 0.679 1.713 1.540 Vibration 13 0.698 1.657 1.369 Vibration 14 0.777 1.441 0.915 Vibration 15 0.783 1.427 0.892 Vibration 16 0.819 1.336 0.762 Vibration 17 0.926 1.096 0.504 Vibration 18 0.939 1.070 0.481 Q Log10(Q) Ln(Q) Total Bot 0.253064D+16 15.403230 35.467247 Total V=0 0.103197D+21 20.013666 46.083170 Vib (Bot) 0.365946D+01 0.563417 1.297315 Vib (Bot) 1 0.120817D+02 1.082130 2.491696 Vib (Bot) 2 0.406173D+01 0.608711 1.401609 Vib (Bot) 3 0.262228D+01 0.418679 0.964043 Vib (Bot) 4 0.207415D+01 0.316840 0.729551 Vib (Bot) 5 0.198900D+01 0.298634 0.687631 Vib (Bot) 6 0.169525D+01 0.229233 0.527829 Vib (Bot) 7 0.166476D+01 0.221351 0.509680 Vib (Bot) 8 0.129099D+01 0.110924 0.255413 Vib (Bot) 9 0.127669D+01 0.106086 0.244273 Vib (Bot) 10 0.103060D+01 0.013090 0.030140 Vib (Bot) 11 0.734298D+00 -0.134127 -0.308840 Vib (Bot) 12 0.689737D+00 -0.161317 -0.371446 Vib (Bot) 13 0.612939D+00 -0.212583 -0.489490 Vib (Bot) 14 0.427052D+00 -0.369519 -0.850849 Vib (Bot) 15 0.417960D+00 -0.378865 -0.872369 Vib (Bot) 16 0.368338D+00 -0.433753 -0.998754 Vib (Bot) 17 0.269828D+00 -0.568914 -1.309972 Vib (Bot) 18 0.261106D+00 -0.583184 -1.342830 Vib (V=0) 0.149229D+06 5.173853 11.913238 Vib (V=0) 1 0.125921D+02 1.100098 2.533069 Vib (V=0) 2 0.459239D+01 0.662039 1.524400 Vib (V=0) 3 0.316952D+01 0.500994 1.153580 Vib (V=0) 4 0.263356D+01 0.420544 0.968338 Vib (V=0) 5 0.255088D+01 0.406690 0.936439 Vib (V=0) 6 0.226745D+01 0.355537 0.818654 Vib (V=0) 7 0.223822D+01 0.349903 0.805683 Vib (V=0) 8 0.188444D+01 0.275182 0.633629 Vib (V=0) 9 0.187111D+01 0.272099 0.626532 Vib (V=0) 10 0.164548D+01 0.216294 0.498035 Vib (V=0) 11 0.138837D+01 0.142504 0.328128 Vib (V=0) 12 0.135190D+01 0.130945 0.301512 Vib (V=0) 13 0.129101D+01 0.110929 0.255423 Vib (V=0) 14 0.115755D+01 0.063540 0.146307 Vib (V=0) 15 0.115168D+01 0.061333 0.141224 Vib (V=0) 16 0.112103D+01 0.049616 0.114244 Vib (V=0) 17 0.106816D+01 0.028637 0.065939 Vib (V=0) 18 0.106407D+01 0.026971 0.062102 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.266775D+07 6.426145 14.796746 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000000 0.000020008 0.000005002 2 13 0.000000000 -0.000020008 0.000005002 3 17 0.000000000 -0.000004917 0.000008582 4 17 0.000000000 0.000004917 0.000008582 5 17 -0.000018913 0.000000000 -0.000004325 6 17 0.000018913 0.000000000 -0.000004325 7 35 0.000000000 -0.000007433 -0.000009259 8 35 0.000000000 0.000007433 -0.000009259 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020008 RMS 0.000009312 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 --- 0.00058 0.00470 0.01113 0.01630 0.01664 Eigenvalues --- 0.01970 0.02235 0.03007 0.03879 0.05399 Eigenvalues --- 0.08374 0.11801 0.13759 0.19268 0.23354 Eigenvalues --- 0.26924 0.37779 0.39085 Angle between quadratic step and forces= 61.80 degrees. ClnCor: largest displacement from symmetrization is 2.58D-11 for atom 7. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 2.65D-28 for atom 5. TrRot= 0.000000 0.000000 0.000049 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y1 3.06683 0.00002 0.00000 0.00001 0.00001 3.06684 Z1 0.86934 0.00001 0.00000 0.00006 0.00011 0.86944 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 -3.06683 -0.00002 0.00000 -0.00001 -0.00001 -3.06684 Z2 0.86934 0.00001 0.00000 0.00006 0.00011 0.86944 X3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y3 4.94955 0.00000 0.00000 -0.00019 -0.00019 4.94936 Z3 4.34952 0.00001 0.00000 0.00018 0.00023 4.34975 X4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y4 -4.94955 0.00000 0.00000 0.00019 0.00019 -4.94936 Z4 4.34952 0.00001 0.00000 0.00018 0.00023 4.34975 X5 -3.07455 -0.00002 0.00000 -0.00018 -0.00018 -3.07473 Y5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z5 0.85098 0.00000 0.00000 0.00014 0.00019 0.85117 X6 3.07455 0.00002 0.00000 0.00018 0.00018 3.07473 Y6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z6 0.85098 0.00000 0.00000 0.00014 0.00019 0.85117 X7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y7 5.22352 -0.00001 0.00000 -0.00102 -0.00102 5.22249 Z7 -2.84886 -0.00001 0.00000 -0.00057 -0.00052 -2.84938 X8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y8 -5.22352 0.00001 0.00000 0.00102 0.00102 -5.22249 Z8 -2.84886 -0.00001 0.00000 -0.00057 -0.00052 -2.84938 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001024 0.001800 YES RMS Displacement 0.000352 0.001200 YES Predicted change in Energy=-1.867306D-08 Optimization completed. -- Stationary point found. 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STICK TO ONE THING UNTIL YOU GET THERE -- JOSH BILLINGS Job cpu time: 0 days 0 hours 1 minutes 21.3 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 21 15:30:39 2014.