Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/105457/Gau-6924.inp" -scrdir="/home/scan-user-1/run/105457/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 6925. 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 7-Feb-2015 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.8773938.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; --------------------------------------- JNN_AlCl2Brisomer6_opt_631Gpp_frequency --------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 0. 0. -1.00387 Al 0. 0. 2.24191 Cl 0. 1.82779 3.26064 Cl 0. -1.82779 3.26064 Cl -1.62709 0. 0.62258 Cl 1.62709 0. 0.62258 Br 0. -1.98633 -2.11605 Br 0. 1.98633 -2.11605 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 0.000000 -1.003874 2 13 0 0.000000 0.000000 2.241905 3 17 0 0.000000 1.827786 3.260638 4 17 0 0.000000 -1.827786 3.260638 5 17 0 -1.627092 0.000000 0.622577 6 17 0 1.627092 0.000000 0.622577 7 35 0 0.000000 -1.986334 -2.116053 8 35 0 0.000000 1.986334 -2.116053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245779 0.000000 3 Cl 4.639705 2.092515 0.000000 4 Cl 4.639705 2.092515 3.655572 0.000000 5 Cl 2.300602 2.295572 3.598277 3.598277 0.000000 6 Cl 2.300602 2.295572 3.598277 3.598277 3.254184 7 Br 2.276503 4.789292 6.592141 5.379028 3.754071 8 Br 2.276503 4.789292 5.379028 6.592141 3.754071 6 7 8 6 Cl 0.000000 7 Br 3.754071 0.000000 8 Br 3.754071 3.972668 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[C2(AlAl),SGV(Br2Cl2),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 0.000000 -1.003874 2 13 0 0.000000 0.000000 2.241905 3 17 0 0.000000 1.827786 3.260638 4 17 0 0.000000 -1.827786 3.260638 5 17 0 -1.627092 0.000000 0.622577 6 17 0 1.627092 0.000000 0.622577 7 35 0 0.000000 -1.986334 -2.116053 8 35 0 0.000000 1.986334 -2.116053 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4852176 0.2772271 0.2026201 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 54 symmetry adapted cartesian basis functions of A1 symmetry. There are 14 symmetry adapted cartesian basis functions of A2 symmetry. There are 29 symmetry adapted cartesian basis functions of B1 symmetry. There are 33 symmetry adapted cartesian basis functions of B2 symmetry. There are 50 symmetry adapted basis functions of A1 symmetry. There are 14 symmetry adapted basis functions of A2 symmetry. There are 28 symmetry adapted basis functions of B1 symmetry. There are 32 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 830.6964111611 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= 5 SFac= 2.56D+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= 703 LenP2D= 4238. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 1.03D-02 NBF= 50 14 28 32 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 50 14 28 32 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) (A1) (A1) (B1) (B2) (A1) (A1) (B1) (B1) (A1) (B2) (A1) (B2) (A2) (A1) (B1) (B2) (A2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (A1) (B1) (B2) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (A1) (A2) (B1) (B2) (A2) (B2) Virtual (A1) (B1) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A2) (A1) (A2) (B1) (B1) (A1) (A2) (A1) (B2) (A2) (B2) (A1) (B1) (A2) (B2) (B1) (A1) (B1) (B1) (A1) (B2) (B1) (B2) (A1) (B2) (A1) (A1) (A1) (A2) (B2) (B1) (A2) (B2) (A1) (B1) (A2) (B2) (B1) (A1) (B2) (A2) (A1) (A1) (A1) (B1) (B1) (A1) (B2) (A1) (B2) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=37771532. 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) = -2352.41632891 A.U. after 12 cycles NFock= 12 Conv=0.61D-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= 703 LenP2D= 4238. 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=37703438. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 18. 18 vectors produced by pass 0 Test12= 2.10D-14 5.56D-09 XBig12= 1.09D+02 4.97D+00. AX will form 18 AO Fock derivatives at one time. 18 vectors produced by pass 1 Test12= 2.10D-14 5.56D-09 XBig12= 1.06D+01 8.76D-01. 18 vectors produced by pass 2 Test12= 2.10D-14 5.56D-09 XBig12= 2.57D-01 9.97D-02. 18 vectors produced by pass 3 Test12= 2.10D-14 5.56D-09 XBig12= 1.28D-02 2.61D-02. 18 vectors produced by pass 4 Test12= 2.10D-14 5.56D-09 XBig12= 5.33D-05 1.39D-03. 18 vectors produced by pass 5 Test12= 2.10D-14 5.56D-09 XBig12= 1.36D-07 4.90D-05. 10 vectors produced by pass 6 Test12= 2.10D-14 5.56D-09 XBig12= 1.77D-10 2.27D-06. 3 vectors produced by pass 7 Test12= 2.10D-14 5.56D-09 XBig12= 3.31D-13 9.72D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 121 with 18 vectors. Isotropic polarizability for W= 0.000000 104.91 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) (A1) (A1) (B1) (B2) (A1) (A1) (B1) (B1) (A1) (B2) (A2) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (A1) (B1) (A1) (B2) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (A2) (B2) Virtual (A1) (A1) (B1) (A1) (A1) (B1) (B2) (B2) (A1) (B1) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A2) (A1) (A2) (B2) (A1) (B1) (B1) (A1) (A1) (A2) (B2) (A2) (A1) (B1) (B2) (A1) (A2) (B1) (B1) (B2) (B1) (A1) (B1) (B2) (B2) (A1) (B2) (A1) (A1) (A1) (A2) (B1) (B2) (A2) (B2) (A2) (A1) (B2) (B1) (A1) (B1) (B2) (A2) (A1) (A1) (A1) (B1) (B1) (A1) (B2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.59173-101.59171-101.53677-101.53677 -56.16367 Alpha occ. eigenvalues -- -56.16303 -9.52746 -9.52741 -9.47053 -9.47052 Alpha occ. eigenvalues -- -7.28544 -7.28542 -7.28455 -7.28455 -7.28113 Alpha occ. eigenvalues -- -7.28110 -7.23016 -7.23014 -7.22551 -7.22548 Alpha occ. eigenvalues -- -7.22529 -7.22527 -4.25259 -4.24980 -2.80633 Alpha occ. eigenvalues -- -2.80561 -2.80423 -2.80405 -2.80310 -2.80119 Alpha occ. eigenvalues -- -0.91061 -0.88769 -0.84026 -0.83103 -0.78530 Alpha occ. eigenvalues -- -0.77562 -0.51172 -0.50780 -0.46388 -0.43366 Alpha occ. eigenvalues -- -0.43027 -0.41225 -0.40216 -0.40134 -0.39692 Alpha occ. eigenvalues -- -0.36823 -0.35839 -0.35682 -0.34649 -0.33993 Alpha occ. eigenvalues -- -0.33073 -0.32877 -0.31900 -0.31308 Alpha virt. eigenvalues -- -0.06637 -0.04448 -0.03247 0.01247 0.02158 Alpha virt. eigenvalues -- 0.02848 0.02960 0.05100 0.08385 0.11550 Alpha virt. eigenvalues -- 0.13460 0.14631 0.14969 0.17046 0.18288 Alpha virt. eigenvalues -- 0.19592 0.27892 0.32452 0.32609 0.33291 Alpha virt. eigenvalues -- 0.34199 0.36329 0.36673 0.37535 0.37802 Alpha virt. eigenvalues -- 0.41404 0.43040 0.43277 0.47051 0.48979 Alpha virt. eigenvalues -- 0.51586 0.51792 0.52025 0.53841 0.54725 Alpha virt. eigenvalues -- 0.54976 0.55363 0.55509 0.57966 0.60434 Alpha virt. eigenvalues -- 0.62334 0.62495 0.63294 0.64101 0.65906 Alpha virt. eigenvalues -- 0.66316 0.69524 0.75098 0.79520 0.80659 Alpha virt. eigenvalues -- 0.81894 0.82489 0.84963 0.85108 0.85150 Alpha virt. eigenvalues -- 0.85260 0.85684 0.89880 0.92671 0.96406 Alpha virt. eigenvalues -- 0.98028 1.01112 1.05244 1.06965 1.09211 Alpha virt. eigenvalues -- 1.14484 1.24646 1.27721 19.30637 19.39615 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.316384 -0.045337 -0.003774 -0.003774 0.193785 0.193785 2 Al -0.045337 11.269278 0.423961 0.423961 0.204400 0.204400 3 Cl -0.003774 0.423961 16.817442 -0.017275 -0.018344 -0.018344 4 Cl -0.003774 0.423961 -0.017275 16.817442 -0.018344 -0.018344 5 Cl 0.193785 0.204400 -0.018344 -0.018344 16.883960 -0.050105 6 Cl 0.193785 0.204400 -0.018344 -0.018344 -0.050105 16.883960 7 Br 0.443867 -0.002427 -0.000002 -0.000004 -0.018257 -0.018257 8 Br 0.443867 -0.002427 -0.000004 -0.000002 -0.018257 -0.018257 7 8 1 Al 0.443867 0.443867 2 Al -0.002427 -0.002427 3 Cl -0.000002 -0.000004 4 Cl -0.000004 -0.000002 5 Cl -0.018257 -0.018257 6 Cl -0.018257 -0.018257 7 Br 6.762970 -0.017690 8 Br -0.017690 6.762970 Mulliken charges: 1 1 Al 0.461199 2 Al 0.524192 3 Cl -0.183659 4 Cl -0.183659 5 Cl -0.158837 6 Cl -0.158837 7 Br -0.150199 8 Br -0.150199 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.461199 2 Al 0.524192 3 Cl -0.183659 4 Cl -0.183659 5 Cl -0.158837 6 Cl -0.158837 7 Br -0.150199 8 Br -0.150199 APT charges: 1 1 Al 1.802248 2 Al 1.841805 3 Cl -0.572825 4 Cl -0.572825 5 Cl -0.721680 6 Cl -0.721680 7 Br -0.527522 8 Br -0.527522 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Al 1.802248 2 Al 1.841805 3 Cl -0.572825 4 Cl -0.572825 5 Cl -0.721680 6 Cl -0.721680 7 Br -0.527522 8 Br -0.527522 Electronic spatial extent (au): = 3014.6884 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1882 Tot= 0.1882 Quadrupole moment (field-independent basis, Debye-Ang): XX= -102.9041 YY= -114.6648 ZZ= -116.6141 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.4902 YY= -3.2704 ZZ= -5.2198 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -159.6560 XYY= 0.0000 XXY= 0.0000 XXZ= -45.4355 XZZ= 0.0000 YZZ= 0.0000 YYZ= -52.6406 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -521.2927 YYYY= -1366.1175 ZZZZ= -3215.4397 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -322.9756 XXZZ= -587.9408 YYZZ= -778.4687 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 8.306964111611D+02 E-N=-7.244837184246D+03 KE= 2.329925245708D+03 Symmetry A1 KE= 1.231995225196D+03 Symmetry A2 KE= 9.272910644725D+01 Symmetry B1 KE= 5.012894288525D+02 Symmetry B2 KE= 5.039114852122D+02 Exact polarizability: 78.164 0.000 119.601 0.000 0.000 116.966 Approx polarizability: 111.037 0.000 173.270 0.000 0.000 142.519 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 703 LenP2D= 4238. 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 --- -4.2293 -2.8454 -1.4641 -0.0030 -0.0027 -0.0021 Low frequencies --- 17.6948 50.9301 72.1685 Diagonal vibrational polarizability: 41.0779281 75.5142692 98.1834949 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 B2 A2 A1 Frequencies -- 17.6890 50.9298 72.1685 Red. masses -- 43.2023 43.7223 50.8635 Frc consts -- 0.0080 0.0668 0.1561 IR Inten -- 0.4848 0.0000 0.5493 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 0.08 2 13 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.30 3 17 0.00 0.28 -0.45 0.60 0.00 0.00 0.00 -0.08 0.46 4 17 0.00 0.28 0.45 -0.60 0.00 0.00 0.00 0.08 0.46 5 17 0.00 -0.34 0.00 0.00 0.19 0.00 0.07 0.00 0.20 6 17 0.00 -0.34 0.00 0.00 -0.19 0.00 -0.07 0.00 0.20 7 35 0.00 0.05 -0.31 0.32 0.00 0.00 0.00 0.25 -0.36 8 35 0.00 0.05 0.31 -0.32 0.00 0.00 0.00 -0.25 -0.36 4 5 6 B2 A2 B1 Frequencies -- 98.3228 111.8983 111.9216 Red. masses -- 44.2014 35.8185 35.9622 Frc consts -- 0.2518 0.2642 0.2654 IR Inten -- 0.0450 0.0000 7.5727 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 -0.32 0.00 0.00 0.00 0.00 -0.52 0.00 0.00 2 13 0.00 0.39 0.00 0.00 0.00 0.00 -0.17 0.00 0.00 3 17 0.00 0.18 0.40 -0.32 0.00 0.00 0.28 0.00 0.00 4 17 0.00 0.18 -0.40 0.32 0.00 0.00 0.28 0.00 0.00 5 17 0.00 0.23 0.00 0.00 0.63 0.00 -0.46 0.00 0.15 6 17 0.00 0.23 0.00 0.00 -0.63 0.00 -0.46 0.00 -0.15 7 35 0.00 -0.19 -0.30 0.10 0.00 0.00 0.20 0.00 0.00 8 35 0.00 -0.19 0.30 -0.10 0.00 0.00 0.20 0.00 0.00 7 8 9 A1 B1 B2 Frequencies -- 119.8933 159.7491 165.8318 Red. masses -- 40.6148 31.2097 35.4502 Frc consts -- 0.3440 0.4693 0.5744 IR Inten -- 10.6216 1.1898 6.5617 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.00 0.37 -0.45 0.00 0.00 0.00 -0.07 0.00 2 13 0.00 0.00 0.11 0.56 0.00 0.00 0.00 -0.34 0.00 3 17 0.00 0.30 -0.43 -0.30 0.00 0.00 0.00 -0.18 -0.36 4 17 0.00 -0.30 -0.43 -0.30 0.00 0.00 0.00 -0.18 0.36 5 17 -0.08 0.00 0.25 0.11 0.00 0.36 0.00 0.51 0.00 6 17 0.08 0.00 0.25 0.11 0.00 -0.36 0.00 0.51 0.00 7 35 0.00 0.28 0.00 0.07 0.00 0.00 0.00 -0.07 -0.10 8 35 0.00 -0.28 0.00 0.07 0.00 0.00 0.00 -0.07 0.10 10 11 12 A1 B1 A1 Frequencies -- 186.7591 263.9436 270.7179 Red. masses -- 41.1691 31.0139 38.0802 Frc consts -- 0.8460 1.2730 1.6443 IR Inten -- 1.5864 0.0411 13.3364 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.00 0.20 0.51 0.00 0.00 0.00 0.00 0.19 2 13 0.00 0.00 -0.49 -0.49 0.00 0.00 0.00 0.00 -0.30 3 17 0.00 -0.38 0.06 -0.04 0.00 0.00 0.00 -0.23 -0.08 4 17 0.00 0.38 0.06 -0.04 0.00 0.00 0.00 0.23 -0.08 5 17 -0.22 0.00 -0.24 0.00 0.00 0.50 -0.41 0.00 0.40 6 17 0.22 0.00 -0.24 0.00 0.00 -0.50 0.41 0.00 0.40 7 35 0.00 0.28 0.13 0.01 0.00 0.00 0.00 -0.18 -0.12 8 35 0.00 -0.28 0.13 0.01 0.00 0.00 0.00 0.18 -0.12 13 14 15 A1 B1 A1 Frequencies -- 322.9374 413.4115 418.5711 Red. masses -- 34.3305 29.3526 29.9239 Frc consts -- 2.1094 2.9557 3.0889 IR Inten -- 40.9720 149.4893 309.6247 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.00 -0.14 0.58 0.00 0.00 0.00 0.00 0.88 2 13 0.00 0.00 -0.28 0.61 0.00 0.00 0.00 0.00 0.17 3 17 0.00 -0.31 -0.17 -0.04 0.00 0.00 0.00 -0.12 -0.06 4 17 0.00 0.31 -0.17 -0.04 0.00 0.00 0.00 0.12 -0.06 5 17 0.49 0.00 0.29 -0.38 0.00 0.00 0.16 0.00 -0.18 6 17 -0.49 0.00 0.29 -0.38 0.00 0.00 -0.16 0.00 -0.18 7 35 0.00 0.03 0.02 -0.02 0.00 0.00 0.00 -0.11 -0.07 8 35 0.00 -0.03 0.02 -0.02 0.00 0.00 0.00 0.11 -0.07 16 17 18 B2 A1 B2 Frequencies -- 495.5192 502.8500 614.7209 Red. masses -- 30.1755 29.6493 29.0989 Frc consts -- 4.3654 4.4171 6.4786 IR Inten -- 133.7509 105.3043 177.0893 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.97 0.00 0.00 0.00 -0.24 0.00 0.04 0.00 2 13 0.00 -0.03 0.00 0.00 0.00 0.78 0.00 0.86 0.00 3 17 0.00 0.02 0.01 0.00 -0.32 -0.20 0.00 -0.32 -0.17 4 17 0.00 0.02 -0.01 0.00 0.32 -0.20 0.00 -0.32 0.17 5 17 0.00 -0.03 0.00 -0.12 0.00 -0.04 0.00 -0.01 0.00 6 17 0.00 -0.03 0.00 0.12 0.00 -0.04 0.00 -0.01 0.00 7 35 0.00 -0.16 -0.08 0.00 0.02 0.02 0.00 -0.01 0.00 8 35 0.00 -0.16 0.08 0.00 -0.02 0.02 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 -- 3719.447076509.972958907.01852 X 0.00000 0.00000 1.00000 Y 0.00000 1.00000 0.00000 Z 1.00000 0.00000 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) 0.02329 0.01330 0.00972 Rotational constants (GHZ): 0.48522 0.27723 0.20262 Zero-point vibrational energy 26304.9 (Joules/Mol) 6.28702 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 25.45 73.28 103.83 141.46 161.00 (Kelvin) 161.03 172.50 229.84 238.59 268.70 379.76 389.50 464.63 594.81 602.23 712.94 723.49 884.45 Zero-point correction= 0.010019 (Hartree/Particle) Thermal correction to Energy= 0.022569 Thermal correction to Enthalpy= 0.023513 Thermal correction to Gibbs Free Energy= -0.033507 Sum of electronic and zero-point Energies= -2352.406310 Sum of electronic and thermal Energies= -2352.393760 Sum of electronic and thermal Enthalpies= -2352.392815 Sum of electronic and thermal Free Energies= -2352.449836 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.162 36.760 120.009 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 32.356 Vibrational 12.385 30.798 44.187 Vibration 1 0.593 1.986 6.878 Vibration 2 0.595 1.977 4.781 Vibration 3 0.598 1.967 4.093 Vibration 4 0.604 1.950 3.487 Vibration 5 0.607 1.940 3.236 Vibration 6 0.607 1.940 3.235 Vibration 7 0.609 1.933 3.102 Vibration 8 0.622 1.892 2.553 Vibration 9 0.624 1.884 2.482 Vibration 10 0.632 1.858 2.260 Vibration 11 0.671 1.739 1.636 Vibration 12 0.674 1.727 1.592 Vibration 13 0.708 1.630 1.295 Vibration 14 0.777 1.441 0.915 Vibration 15 0.781 1.430 0.897 Vibration 16 0.851 1.260 0.669 Vibration 17 0.858 1.244 0.651 Vibration 18 0.974 1.001 0.425 Q Log10(Q) Ln(Q) Total Bot 0.258197D+16 15.411952 35.487331 Total V=0 0.104801D+21 20.020364 46.098593 Vib (Bot) 0.378942D+01 0.578573 1.332213 Vib (Bot) 1 0.117114D+02 1.068608 2.460561 Vib (Bot) 2 0.405861D+01 0.608377 1.400840 Vib (Bot) 3 0.285694D+01 0.455902 1.049753 Vib (Bot) 4 0.208796D+01 0.319722 0.736186 Vib (Bot) 5 0.182959D+01 0.262355 0.604094 Vib (Bot) 6 0.182920D+01 0.262262 0.603881 Vib (Bot) 7 0.170454D+01 0.231607 0.533294 Vib (Bot) 8 0.126562D+01 0.102302 0.235560 Vib (Bot) 9 0.121688D+01 0.085247 0.196288 Vib (Bot) 10 0.107290D+01 0.030561 0.070368 Vib (Bot) 11 0.734448D+00 -0.134039 -0.308637 Vib (Bot) 12 0.713624D+00 -0.146531 -0.337399 Vib (Bot) 13 0.581077D+00 -0.235767 -0.542872 Vib (Bot) 14 0.426862D+00 -0.369713 -0.851295 Vib (Bot) 15 0.419955D+00 -0.376797 -0.867608 Vib (Bot) 16 0.332995D+00 -0.477562 -1.099627 Vib (Bot) 17 0.326016D+00 -0.486762 -1.120810 Vib (Bot) 18 0.239222D+00 -0.621199 -1.430363 Vib (V=0) 0.153810D+06 5.186985 11.943475 Vib (V=0) 1 0.122220D+02 1.087144 2.503241 Vib (V=0) 2 0.458929D+01 0.661746 1.523726 Vib (V=0) 3 0.340037D+01 0.531526 1.223883 Vib (V=0) 4 0.264699D+01 0.422752 0.973423 Vib (V=0) 5 0.239669D+01 0.379611 0.874087 Vib (V=0) 6 0.239631D+01 0.379543 0.873930 Vib (V=0) 7 0.227636D+01 0.357241 0.822577 Vib (V=0) 8 0.186080D+01 0.269701 0.621008 Vib (V=0) 9 0.181559D+01 0.259019 0.596413 Vib (V=0) 10 0.168369D+01 0.226262 0.520988 Vib (V=0) 11 0.138849D+01 0.142543 0.328216 Vib (V=0) 12 0.137135D+01 0.137150 0.315799 Vib (V=0) 13 0.126658D+01 0.102634 0.236323 Vib (V=0) 14 0.115743D+01 0.063494 0.146200 Vib (V=0) 15 0.115296D+01 0.061816 0.142336 Vib (V=0) 16 0.110074D+01 0.041684 0.095981 Vib (V=0) 17 0.109690D+01 0.040166 0.092485 Vib (V=0) 18 0.105428D+01 0.022956 0.052859 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.262852D+07 6.419711 14.781932 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000000 0.000000000 0.000024793 2 13 0.000000000 0.000000000 0.000056218 3 17 0.000000000 0.000000414 -0.000004266 4 17 0.000000000 -0.000000414 -0.000004266 5 17 -0.000018081 0.000000000 -0.000024676 6 17 0.000018081 0.000000000 -0.000024676 7 35 0.000000000 0.000005247 -0.000011564 8 35 0.000000000 -0.000005247 -0.000011564 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056218 RMS 0.000015819 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 --- 0.00055 0.00472 0.01083 0.01711 0.01742 Eigenvalues --- 0.01840 0.02287 0.03052 0.03885 0.05474 Eigenvalues --- 0.08367 0.11742 0.13904 0.19275 0.22899 Eigenvalues --- 0.29107 0.32731 0.42177 Angle between quadratic step and forces= 56.86 degrees. ClnCor: largest displacement from symmetrization is 8.21D-11 for atom 8. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 5.42D-28 for atom 6. TrRot= 0.000000 0.000000 0.000055 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 -1.89705 0.00002 0.00000 0.00021 0.00027 -1.89678 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z2 4.23659 0.00006 0.00000 0.00056 0.00062 4.23720 X3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y3 3.45401 0.00000 0.00000 0.00016 0.00016 3.45418 Z3 6.16171 0.00000 0.00000 0.00016 0.00021 6.16193 X4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y4 -3.45401 0.00000 0.00000 -0.00016 -0.00016 -3.45418 Z4 6.16171 0.00000 0.00000 0.00016 0.00021 6.16193 X5 -3.07476 -0.00002 0.00000 -0.00005 -0.00005 -3.07480 Y5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z5 1.17650 -0.00002 0.00000 -0.00002 0.00003 1.17653 X6 3.07476 0.00002 0.00000 0.00005 0.00005 3.07480 Y6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z6 1.17650 -0.00002 0.00000 -0.00002 0.00003 1.17653 X7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y7 -3.75363 0.00001 0.00000 0.00048 0.00048 -3.75314 Z7 -3.99876 -0.00001 0.00000 -0.00075 -0.00069 -3.99945 X8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y8 3.75363 -0.00001 0.00000 -0.00048 -0.00048 3.75314 Z8 -3.99876 -0.00001 0.00000 -0.00075 -0.00069 -3.99945 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000691 0.001800 YES RMS Displacement 0.000291 0.001200 YES Predicted change in Energy=-3.033269D-08 Optimization completed. -- Stationary point found. 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File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Sat Feb 7 13:12:18 2015.