Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/102690/Gau-14070.inp" -scrdir="/home/scan-user-1/run/102690/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 14071. 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-Nov-2014 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.8313556.cx1b/rwf ---------------------------------------------------------------------- # freq b3lyp/gen geom=connectivity gfinput integral=grid=ultrafine pse udo=cards ---------------------------------------------------------------------- 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=-5,75=-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; ------------------------- Al2Cl4I2 Isomer Frequency ------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 0. 1.82077 0.00046 Al 0. -1.82077 0.00046 Cl 0. 2.86615 -1.82193 Cl 0. -2.86615 -1.82193 Cl 0. 2.86314 1.82458 Cl 0. -2.86314 1.82458 I 1.97594 0. -0.00096 I -1.97594 0. -0.00096 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 1.820770 0.000457 2 13 0 0.000000 -1.820770 0.000457 3 17 0 0.000000 2.866152 -1.821929 4 17 0 0.000000 -2.866152 -1.821929 5 17 0 0.000000 2.863135 1.824584 6 17 0 0.000000 -2.863135 1.824584 7 53 0 1.975943 0.000000 -0.000963 8 53 0 -1.975943 0.000000 -0.000963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.641540 0.000000 3 Cl 2.100932 5.028750 0.000000 4 Cl 5.028750 2.100932 5.732304 0.000000 5 Cl 2.100944 5.026570 3.646514 6.791302 0.000000 6 Cl 5.026570 2.100944 6.791302 3.646514 5.726270 7 I 2.686923 2.686923 3.928752 3.928752 3.928678 8 I 2.686923 2.686923 3.928752 3.928752 3.928678 6 7 8 6 Cl 0.000000 7 I 3.928678 0.000000 8 I 3.928678 3.951886 0.000000 Stoichiometry Al2Cl4I2 Framework group C2V[SGV(Al2Cl4),SGV'(I2)] 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 1.820770 0.000457 2 13 0 0.000000 -1.820770 0.000457 3 17 0 0.000000 2.866152 -1.821929 4 17 0 0.000000 -2.866152 -1.821929 5 17 0 0.000000 2.863135 1.824584 6 17 0 0.000000 -2.863135 1.824584 7 53 0 1.975943 0.000000 -0.000963 8 53 0 -1.975943 0.000000 -0.000963 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3471223 0.2820628 0.2180548 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 53 7 F and up 0 1.0715702 -0.07476210 0.00000000 1 44.1936028 -30.08112240 0.00000000 2 12.9367609 -75.37227210 0.00000000 2 3.1956412 -22.05637580 0.00000000 2 0.8589806 -1.69795850 0.00000000 S - F 0 127.9202670 2.93800360 0.00000000 1 78.6211465 41.24712670 0.00000000 2 36.5146237 287.86800950 0.00000000 2 9.9065681 114.37585060 0.00000000 2 1.9420086 37.65477140 0.00000000 P - F 0 13.0035304 2.22226300 0.00000000 1 76.0331404 39.40908310 0.00000000 2 24.1961684 177.40750020 0.00000000 2 6.4053433 77.98894620 0.00000000 2 1.5851786 25.75476410 0.00000000 D - F 0 40.4278108 7.05243600 0.00000000 1 28.9084375 33.30416350 0.00000000 2 15.6268936 186.94538750 0.00000000 2 4.1442856 71.96883610 0.00000000 2 0.9377235 9.36306570 0.00000000 8 53 7 F and up 0 1.0715702 -0.07476210 0.00000000 1 44.1936028 -30.08112240 0.00000000 2 12.9367609 -75.37227210 0.00000000 2 3.1956412 -22.05637580 0.00000000 2 0.8589806 -1.69795850 0.00000000 S - F 0 127.9202670 2.93800360 0.00000000 1 78.6211465 41.24712670 0.00000000 2 36.5146237 287.86800950 0.00000000 2 9.9065681 114.37585060 0.00000000 2 1.9420086 37.65477140 0.00000000 P - F 0 13.0035304 2.22226300 0.00000000 1 76.0331404 39.40908310 0.00000000 2 24.1961684 177.40750020 0.00000000 2 6.4053433 77.98894620 0.00000000 2 1.5851786 25.75476410 0.00000000 D - F 0 40.4278108 7.05243600 0.00000000 1 28.9084375 33.30416350 0.00000000 2 15.6268936 186.94538750 0.00000000 2 4.1442856 71.96883610 0.00000000 2 0.9377235 9.36306570 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 0.7242000000D+00 -0.2973104752D+01 0.4653000000D+00 0.3482764244D+01 S 1 1.00 0.000000000000 0.1336000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.1290000000D+01 -0.2092377099D+00 0.3180000000D+00 0.1103534752D+01 P 1 1.00 0.000000000000 0.1053000000D+00 0.1000000000D+01 **** 8 0 S 2 1.00 0.000000000000 0.7242000000D+00 -0.2973104752D+01 0.4653000000D+00 0.3482764244D+01 S 1 1.00 0.000000000000 0.1336000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.1290000000D+01 -0.2092377099D+00 0.3180000000D+00 0.1103534752D+01 P 1 1.00 0.000000000000 0.1053000000D+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 21 symmetry adapted cartesian basis functions of B1 symmetry. There are 44 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 21 symmetry adapted basis functions of B1 symmetry. There are 41 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 729.0425823434 Hartrees. 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= 669 LenP2D= 4047. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.13D-03 NBF= 45 17 21 41 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 45 17 21 41 Defaulting to unpruned grid for atomic number 53. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. 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 (B2) (B2) (A1) (A1) (A1) (B2) (B2) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (A1) (A2) (B2) (B2) (B1) (B1) (A1) (A1) (B2) (A2) (B1) (B2) (A2) (A1) (B1) Virtual (B2) (A1) (B1) (A1) (B2) (A1) (A2) (B2) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (B1) (A2) (A1) (B2) (A2) (B1) (A1) (A2) (B2) (A1) (B2) (B1) (A1) (B1) (A2) (A2) (B1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A2) (A1) (B1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (A2) (B1) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=37822088. 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. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2348.82466670 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0091 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= 669 LenP2D= 4047. 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. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. 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. Defaulting to unpruned grid for atomic number 53. Keep R1 ints in memory in symmetry-blocked form, NReq=37754680. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. 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= 1.35D+02 5.74D+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= 1.20D+01 8.15D-01. 15 vectors produced by pass 2 Test12= 2.52D-14 6.67D-09 XBig12= 3.71D-01 1.76D-01. 15 vectors produced by pass 3 Test12= 2.52D-14 6.67D-09 XBig12= 2.57D-02 3.53D-02. 15 vectors produced by pass 4 Test12= 2.52D-14 6.67D-09 XBig12= 2.75D-04 6.24D-03. 15 vectors produced by pass 5 Test12= 2.52D-14 6.67D-09 XBig12= 9.09D-07 2.68D-04. 10 vectors produced by pass 6 Test12= 2.52D-14 6.67D-09 XBig12= 1.66D-09 9.61D-06. 4 vectors produced by pass 7 Test12= 2.52D-14 6.67D-09 XBig12= 4.82D-12 5.19D-07. 2 vectors produced by pass 8 Test12= 2.52D-14 6.67D-09 XBig12= 1.13D-14 2.27D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 106 with 15 vectors. Isotropic polarizability for W= 0.000000 128.19 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 (B2) (B2) (A1) (A1) (A1) (B2) (B2) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (A2) (B1) (B1) (A2) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (A1) (A2) (B2) (B2) (B1) (B1) (A1) (A1) (A2) (B2) (B2) (B1) (A2) (A1) (B1) Virtual (B2) (A1) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (A2) (B1) (A1) (A2) (B2) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (B1) (A2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A2) (A1) (B1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (A2) (B1) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.53335-101.53334-101.53334-101.53333 -56.14953 Alpha occ. eigenvalues -- -56.14952 -9.46709 -9.46708 -9.46705 -9.46704 Alpha occ. eigenvalues -- -7.22669 -7.22669 -7.22667 -7.22667 -7.22204 Alpha occ. eigenvalues -- -7.22203 -7.22201 -7.22200 -7.22186 -7.22184 Alpha occ. eigenvalues -- -7.22184 -7.22183 -4.23974 -4.23974 -2.79365 Alpha occ. eigenvalues -- -2.79364 -2.79288 -2.79287 -2.79095 -2.79094 Alpha occ. eigenvalues -- -0.83889 -0.83760 -0.82704 -0.82696 -0.75471 Alpha occ. eigenvalues -- -0.73702 -0.47908 -0.46901 -0.40773 -0.40758 Alpha occ. eigenvalues -- -0.40249 -0.40129 -0.38556 -0.36691 -0.35349 Alpha occ. eigenvalues -- -0.35167 -0.35044 -0.34574 -0.34551 -0.33852 Alpha occ. eigenvalues -- -0.33751 -0.33437 -0.32066 -0.31757 Alpha virt. eigenvalues -- -0.09007 -0.06827 -0.03035 0.00931 0.01668 Alpha virt. eigenvalues -- 0.01910 0.01992 0.03487 0.08580 0.11781 Alpha virt. eigenvalues -- 0.13624 0.14568 0.16844 0.17554 0.18149 Alpha virt. eigenvalues -- 0.23578 0.31203 0.31706 0.33222 0.33275 Alpha virt. eigenvalues -- 0.33817 0.34331 0.35141 0.35446 0.37168 Alpha virt. eigenvalues -- 0.38604 0.40549 0.41095 0.44287 0.45852 Alpha virt. eigenvalues -- 0.47343 0.48581 0.48717 0.49784 0.49859 Alpha virt. eigenvalues -- 0.50091 0.50335 0.56568 0.57031 0.57329 Alpha virt. eigenvalues -- 0.60530 0.60754 0.61336 0.63114 0.63592 Alpha virt. eigenvalues -- 0.65724 0.67885 0.74710 0.85331 0.85401 Alpha virt. eigenvalues -- 0.85488 0.85535 0.85753 0.85857 0.85909 Alpha virt. eigenvalues -- 0.86050 0.88809 0.89965 0.91938 0.92590 Alpha virt. eigenvalues -- 0.94959 0.95143 0.99434 1.00603 1.19945 Alpha virt. eigenvalues -- 1.21708 1.27437 1.27488 11.25987 12.19403 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.463430 -0.069983 0.398795 -0.002652 0.398773 -0.002655 2 Al -0.069983 11.463430 -0.002652 0.398795 -0.002655 0.398773 3 Cl 0.398795 -0.002652 16.855277 0.000030 -0.018144 -0.000001 4 Cl -0.002652 0.398795 0.000030 16.855277 -0.000001 -0.018144 5 Cl 0.398773 -0.002655 -0.018144 -0.000001 16.855316 0.000030 6 Cl -0.002655 0.398773 -0.000001 -0.018144 0.000030 16.855316 7 I 0.206720 0.206720 -0.023874 -0.023874 -0.023886 -0.023886 8 I 0.206720 0.206720 -0.023874 -0.023874 -0.023886 -0.023886 7 8 1 Al 0.206720 0.206720 2 Al 0.206720 0.206720 3 Cl -0.023874 -0.023874 4 Cl -0.023874 -0.023874 5 Cl -0.023886 -0.023886 6 Cl -0.023886 -0.023886 7 I 6.771927 -0.060102 8 I -0.060102 6.771927 Mulliken charges: 1 1 Al 0.400852 2 Al 0.400852 3 Cl -0.185558 4 Cl -0.185558 5 Cl -0.185548 6 Cl -0.185548 7 I -0.029746 8 I -0.029746 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.400852 2 Al 0.400852 3 Cl -0.185558 4 Cl -0.185558 5 Cl -0.185548 6 Cl -0.185548 7 I -0.029746 8 I -0.029746 APT charges: 1 1 Al 1.814051 2 Al 1.814051 3 Cl -0.612594 4 Cl -0.612594 5 Cl -0.612551 6 Cl -0.612551 7 I -0.588906 8 I -0.588906 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Al 1.814051 2 Al 1.814051 3 Cl -0.612594 4 Cl -0.612594 5 Cl -0.612551 6 Cl -0.612551 7 I -0.588906 8 I -0.588906 Electronic spatial extent (au): = 3574.8036 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0032 Tot= 0.0032 Quadrupole moment (field-independent basis, Debye-Ang): XX= -111.6307 YY= -128.5826 ZZ= -125.4071 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.2427 YY= -6.7092 ZZ= -3.5336 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.1438 XYY= 0.0000 XXY= 0.0000 XXZ= -0.0464 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.0318 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1066.0185 YYYY= -3301.8320 ZZZZ= -1187.6864 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -685.4340 XXZZ= -387.9863 YYZZ= -770.8089 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.290425823434D+02 E-N=-7.034996883175D+03 KE= 2.327641697673D+03 Symmetry A1 KE= 1.051933549750D+03 Symmetry A2 KE= 1.118293044084D+02 Symmetry B1 KE= 1.134916822045D+02 Symmetry B2 KE= 1.050387161310D+03 Exact polarizability: 122.015 0.000 150.720 0.000 0.000 111.822 Approx polarizability: 184.997 0.000 195.771 0.000 0.000 158.512 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 669 LenP2D= 4047. 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. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Full mass-weighted force constant matrix: Low frequencies --- -0.0031 -0.0029 -0.0017 0.6229 1.2924 1.6116 Low frequencies --- 11.6809 65.2884 76.7974 Diagonal vibrational polarizability: 55.7607953 100.8258109 125.8601980 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 B1 Frequencies -- 11.6809 65.2884 76.7974 Red. masses -- 42.3707 34.9689 45.4949 Frc consts -- 0.0034 0.0878 0.1581 IR Inten -- 0.4821 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.00 0.13 0.00 0.00 0.00 0.00 0.00 0.00 2 13 0.00 0.00 0.13 0.00 0.00 0.00 0.00 0.00 0.00 3 17 0.00 0.34 0.32 0.50 0.00 0.00 0.47 0.00 0.00 4 17 0.00 -0.34 0.32 -0.50 0.00 0.00 0.47 0.00 0.00 5 17 0.00 -0.34 0.32 -0.50 0.00 0.00 -0.47 0.00 0.00 6 17 0.00 0.34 0.32 0.50 0.00 0.00 -0.47 0.00 0.00 7 53 0.00 0.00 -0.20 0.00 0.00 0.00 0.00 0.00 -0.24 8 53 0.00 0.00 -0.20 0.00 0.00 0.00 0.00 0.00 0.24 4 5 6 A1 B1 B2 Frequencies -- 77.5499 99.0860 105.6887 Red. masses -- 41.4791 46.3528 32.7298 Frc consts -- 0.1470 0.2681 0.2154 IR Inten -- 0.0000 3.1543 0.0000 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 -0.25 0.00 -0.04 0.00 0.00 0.00 0.00 -0.37 2 13 0.00 0.25 0.00 -0.04 0.00 0.00 0.00 0.00 0.37 3 17 0.00 -0.43 -0.10 0.47 0.00 0.00 0.00 0.39 -0.16 4 17 0.00 0.43 -0.10 0.47 0.00 0.00 0.00 0.39 0.16 5 17 0.00 -0.43 0.10 0.47 0.00 0.00 0.00 -0.39 -0.16 6 17 0.00 0.43 0.10 0.47 0.00 0.00 0.00 -0.39 0.16 7 53 0.20 0.00 0.00 -0.25 0.00 0.00 0.00 0.00 0.00 8 53 -0.20 0.00 0.00 -0.25 0.00 0.00 0.00 0.00 0.00 7 8 9 A2 B2 A1 Frequencies -- 115.5557 116.5086 122.7893 Red. masses -- 54.1011 43.6227 37.9500 Frc consts -- 0.4256 0.3489 0.3371 IR Inten -- 0.0000 4.5269 4.4293 Atom AN X Y Z X Y Z X Y Z 1 13 0.12 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 -0.36 2 13 -0.12 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 -0.36 3 17 -0.44 0.00 0.00 0.00 0.41 0.25 0.00 0.38 -0.16 4 17 0.44 0.00 0.00 0.00 0.41 -0.25 0.00 -0.38 -0.16 5 17 -0.44 0.00 0.00 0.00 0.40 -0.25 0.00 -0.38 -0.16 6 17 0.44 0.00 0.00 0.00 0.40 0.25 0.00 0.38 -0.16 7 53 0.00 -0.32 0.00 0.00 -0.22 0.00 0.00 0.00 0.17 8 53 0.00 0.32 0.00 0.00 -0.22 0.00 0.00 0.00 0.17 10 11 12 A1 A2 B2 Frequencies -- 131.8501 184.4724 215.1767 Red. masses -- 65.1331 28.8494 34.8359 Frc consts -- 0.6671 0.5784 0.9503 IR Inten -- 0.0000 0.0000 83.5991 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 -0.12 0.00 0.70 0.00 0.00 0.00 0.51 0.00 2 13 0.00 0.12 0.00 -0.70 0.00 0.00 0.00 0.51 0.00 3 17 0.00 0.31 0.25 -0.05 0.00 0.00 0.00 0.07 -0.33 4 17 0.00 -0.31 0.25 0.05 0.00 0.00 0.00 0.07 0.33 5 17 0.00 0.31 -0.25 -0.05 0.00 0.00 0.00 0.07 0.33 6 17 0.00 -0.31 -0.25 0.05 0.00 0.00 0.00 0.07 -0.33 7 53 0.41 0.00 0.00 0.00 0.09 0.00 0.00 -0.15 0.00 8 53 -0.41 0.00 0.00 0.00 -0.09 0.00 0.00 -0.15 0.00 13 14 15 A1 B1 B2 Frequencies -- 221.8859 313.3609 461.1977 Red. masses -- 33.7414 29.3305 30.6420 Frc consts -- 0.9788 1.6969 3.8401 IR Inten -- 0.0000 171.9154 341.9336 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.49 0.00 0.69 0.00 0.00 0.00 0.52 0.00 2 13 0.00 -0.49 0.00 0.69 0.00 0.00 0.00 0.52 0.00 3 17 0.00 0.07 -0.35 -0.08 0.00 0.00 0.00 -0.18 0.29 4 17 0.00 -0.07 -0.35 -0.08 0.00 0.00 0.00 -0.18 -0.29 5 17 0.00 0.07 0.35 -0.08 0.00 0.00 0.00 -0.18 -0.29 6 17 0.00 -0.07 0.35 -0.08 0.00 0.00 0.00 -0.18 0.29 7 53 0.12 0.00 0.00 -0.10 0.00 0.00 0.00 -0.01 0.00 8 53 -0.12 0.00 0.00 -0.10 0.00 0.00 0.00 -0.01 0.00 16 17 18 A1 B2 A1 Frequencies -- 480.5470 596.6464 603.0494 Red. masses -- 30.2686 29.1879 29.1434 Frc consts -- 4.1183 6.1219 6.2445 IR Inten -- 0.0002 0.0003 308.8969 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.54 0.00 0.00 0.00 0.60 0.00 0.00 0.60 2 13 0.00 -0.54 0.00 0.00 0.00 -0.60 0.00 0.00 0.60 3 17 0.00 -0.17 0.27 0.00 0.13 -0.23 0.00 0.13 -0.23 4 17 0.00 0.17 0.27 0.00 0.13 0.23 0.00 -0.13 -0.23 5 17 0.00 -0.17 -0.27 0.00 -0.13 -0.23 0.00 -0.13 -0.23 6 17 0.00 0.17 -0.27 0.00 -0.13 0.23 0.00 0.13 -0.23 7 53 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 53 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 53 and mass 126.90040 Atom 8 has atomic number 53 and mass 126.90040 Molecular mass: 447.63929 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 5199.151406398.367498276.54770 X 0.00000 1.00000 0.00000 Y 1.00000 0.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01666 0.01354 0.01046 Rotational constants (GHZ): 0.34712 0.28206 0.21805 Zero-point vibrational energy 23920.1 (Joules/Mol) 5.71705 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 16.81 93.94 110.49 111.58 142.56 (Kelvin) 152.06 166.26 167.63 176.67 189.70 265.41 309.59 319.24 450.86 663.56 691.40 858.44 867.65 Zero-point correction= 0.009111 (Hartree/Particle) Thermal correction to Energy= 0.022326 Thermal correction to Enthalpy= 0.023270 Thermal correction to Gibbs Free Energy= -0.036485 Sum of electronic and zero-point Energies= -2348.815556 Sum of electronic and thermal Energies= -2348.802340 Sum of electronic and thermal Enthalpies= -2348.801396 Sum of electronic and thermal Free Energies= -2348.861152 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.010 37.295 125.766 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.186 Rotational 0.889 2.981 32.598 Vibrational 12.233 31.333 48.982 Vibration 1 0.593 1.987 7.702 Vibration 2 0.597 1.971 4.291 Vibration 3 0.599 1.965 3.971 Vibration 4 0.599 1.964 3.952 Vibration 5 0.604 1.950 3.472 Vibration 6 0.605 1.945 3.347 Vibration 7 0.608 1.937 3.173 Vibration 8 0.608 1.936 3.157 Vibration 9 0.610 1.930 3.056 Vibration 10 0.612 1.922 2.919 Vibration 11 0.631 1.861 2.283 Vibration 12 0.645 1.818 1.999 Vibration 13 0.648 1.808 1.944 Vibration 14 0.701 1.648 1.345 Vibration 15 0.819 1.336 0.763 Vibration 16 0.837 1.293 0.709 Vibration 17 0.954 1.039 0.455 Vibration 18 0.961 1.025 0.444 Q Log10(Q) Ln(Q) Total Bot 0.605161D+17 16.781871 38.641686 Total V=0 0.938619D+21 20.972489 48.290941 Vib (Bot) 0.547371D+02 1.738282 4.002542 Vib (Bot) 1 0.177382D+02 1.248908 2.875718 Vib (Bot) 2 0.316090D+01 0.499811 1.150857 Vib (Bot) 3 0.268295D+01 0.428613 0.986917 Vib (Bot) 4 0.265662D+01 0.424329 0.977055 Vib (Bot) 5 0.207157D+01 0.316300 0.728308 Vib (Bot) 6 0.193962D+01 0.287717 0.662492 Vib (Bot) 7 0.177026D+01 0.248038 0.571129 Vib (Bot) 8 0.175541D+01 0.244379 0.562703 Vib (Bot) 9 0.166321D+01 0.220946 0.508748 Vib (Bot) 10 0.154547D+01 0.189060 0.435328 Vib (Bot) 11 0.108709D+01 0.036264 0.083501 Vib (Bot) 12 0.921103D+00 -0.035692 -0.082184 Vib (Bot) 13 0.890759D+00 -0.050240 -0.115681 Vib (Bot) 14 0.602253D+00 -0.220221 -0.507077 Vib (Bot) 15 0.368431D+00 -0.433644 -0.998502 Vib (Bot) 16 0.347871D+00 -0.458582 -1.055925 Vib (Bot) 17 0.251128D+00 -0.600105 -1.381793 Vib (Bot) 18 0.246831D+00 -0.607600 -1.399052 Vib (V=0) 0.848985D+06 5.928900 13.651797 Vib (V=0) 1 0.182452D+02 1.261149 2.903902 Vib (V=0) 2 0.370020D+01 0.568225 1.308387 Vib (V=0) 3 0.322914D+01 0.509087 1.172217 Vib (V=0) 4 0.320326D+01 0.505593 1.164170 Vib (V=0) 5 0.263106D+01 0.420131 0.967387 Vib (V=0) 6 0.250303D+01 0.398466 0.917502 Vib (V=0) 7 0.233952D+01 0.369127 0.849946 Vib (V=0) 8 0.232523D+01 0.366466 0.843819 Vib (V=0) 9 0.223674D+01 0.349615 0.805018 Vib (V=0) 10 0.212434D+01 0.327224 0.753460 Vib (V=0) 11 0.169656D+01 0.229569 0.528603 Vib (V=0) 12 0.154806D+01 0.189788 0.437003 Vib (V=0) 13 0.152149D+01 0.182270 0.419693 Vib (V=0) 14 0.128276D+01 0.108145 0.249012 Vib (V=0) 15 0.112108D+01 0.049637 0.114293 Vib (V=0) 16 0.110911D+01 0.044974 0.103557 Vib (V=0) 17 0.105952D+01 0.025110 0.057818 Vib (V=0) 18 0.105761D+01 0.024324 0.056009 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.372261D+09 8.570848 19.735106 Rotational 0.296990D+07 6.472742 14.904039 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000000 -0.000001311 0.000002808 2 13 0.000000000 0.000001311 0.000002808 3 17 0.000000000 -0.000000646 -0.000000360 4 17 0.000000000 0.000000646 -0.000000360 5 17 0.000000000 -0.000000293 -0.000002893 6 17 0.000000000 0.000000293 -0.000002893 7 53 -0.000007075 0.000000000 0.000000445 8 53 0.000007075 0.000000000 0.000000445 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007075 RMS 0.000002396 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 --- 0.00026 0.00564 0.00899 0.01380 0.01385 Eigenvalues --- 0.02076 0.02447 0.02702 0.02830 0.04151 Eigenvalues --- 0.05762 0.08558 0.10100 0.13848 0.25190 Eigenvalues --- 0.27094 0.39875 0.40612 Angle between quadratic step and forces= 79.48 degrees. ClnCor: largest displacement from symmetrization is 8.17D-11 for atom 6. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 2.37D-28 for atom 7. TrRot= 0.000000 0.000000 -0.000295 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 3.44076 0.00000 0.00000 0.00003 0.00003 3.44078 Z1 0.00086 0.00000 0.00000 0.00045 0.00015 0.00102 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 -3.44076 0.00000 0.00000 -0.00003 -0.00003 -3.44078 Z2 0.00086 0.00000 0.00000 0.00045 0.00015 0.00102 X3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y3 5.41624 0.00000 0.00000 -0.00281 -0.00281 5.41343 Z3 -3.44295 0.00000 0.00000 -0.00119 -0.00148 -3.44443 X4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y4 -5.41624 0.00000 0.00000 0.00281 0.00281 -5.41343 Z4 -3.44295 0.00000 0.00000 -0.00119 -0.00148 -3.44443 X5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y5 5.41054 0.00000 0.00000 0.00291 0.00291 5.41345 Z5 3.44796 0.00000 0.00000 -0.00122 -0.00152 3.44645 X6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y6 -5.41054 0.00000 0.00000 -0.00291 -0.00291 -5.41345 Z6 3.44796 0.00000 0.00000 -0.00122 -0.00152 3.44645 X7 3.73399 -0.00001 0.00000 -0.00009 -0.00009 3.73390 Y7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z7 -0.00182 0.00000 0.00000 0.00314 0.00284 0.00102 X8 -3.73399 0.00001 0.00000 0.00009 0.00009 -3.73390 Y8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z8 -0.00182 0.00000 0.00000 0.00314 0.00284 0.00102 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.002911 0.001800 NO RMS Displacement 0.001554 0.001200 NO Predicted change in Energy=-8.205266D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-29-15-1\Freq\RB3LYP\Gen\Al2Cl4I2\SCAN-USER-1\21-Nov-2014\ 0\\# freq b3lyp/gen geom=connectivity gfinput integral=grid=ultrafine pseudo=cards\\Al2Cl4I2 Isomer Frequency\\0,1\Al,0.,1.82077,0.000457\Al ,0.,-1.82077,0.000457\Cl,0.,2.866152,-1.821929\Cl,0.,-2.866152,-1.8219 29\Cl,0.,2.863135,1.824584\Cl,0.,-2.863135,1.824584\I,1.975943,0.,-0.0 00963\I,-1.975943,0.,-0.000963\\Version=ES64L-G09RevD.01\State=1-A1\HF =-2348.8246667\RMSD=4.650e-09\RMSF=2.396e-06\ZeroPoint=0.0091107\Therm al=0.0223263\Dipole=0.,0.,-0.0012514\DipoleDeriv=1.45383,0.,0.,0.,2.19 44599,0.0000082,0.,0.0003118,1.7938644,1.45383,0.,0.,0.,2.1944599,-0.0 000082,0.,-0.0003118,1.7938644,-0.3481456,0.,0.,0.,-0.6833162,0.271114 ,0.,0.4185296,-0.80632,-0.3481456,0.,0.,0.,-0.6833162,-0.271114,0.,-0. 4185296,-0.80632,-0.3481652,0.,0.,0.,-0.6822174,-0.2707187,0.,-0.41835 81,-0.8072712,-0.3481652,0.,0.,0.,-0.6822174,0.2707187,0.,0.4183581,-0 .8072712,-0.7575192,0.,0.0003341,0.,-0.8289262,0.,0.0003867,0.,-0.1802 732,-0.7575192,0.,-0.0003341,0.,-0.8289262,0.,-0.0003867,0.,-0.1802732 \Polar=122.0148597,0.,150.7197783,0.,0.,111.822209\PG=C02V [SGV(Al2Cl4 ),SGV'(I2)]\NImag=0\\0.05988547,0.,0.13384200,0.,-0.00010602,0.2497373 6,0.02813037,0.,0.,0.05988547,0.,-0.01058546,-0.00000550,0.,0.13384200 ,0.,0.00000550,0.00390321,0.,0.00010602,0.24973736,-0.00859920,0.,0.,- 0.00457069,0.,0.,0.00814445,0.,-0.04483607,0.06376185,0.,0.00219727,-0 .00001163,0.,0.04958760,0.,0.06020176,-0.11968162,0.,-0.00164676,-0.00 110577,0.,-0.06824689,0.12855143,-0.00457069,0.,0.,-0.00859920,0.,0.,0 .00067942,0.,0.,0.00814445,0.,0.00219727,0.00001163,0.,-0.04483607,-0. 06376185,0.,-0.00062590,0.00052961,0.,0.04958760,0.,0.00164676,-0.0011 0577,0.,-0.06020176,-0.11968162,0.,-0.00052961,0.00089057,0.,0.0682468 9,0.12855143,-0.00859837,0.,0.,-0.00456876,0.,0.,0.00266647,0.,0.,0.00 084076,0.,0.,0.00814699,0.,-0.04462911,-0.06363384,0.,0.00219571,0.000 00964,0.,0.00237919,0.00229032,0.,-0.00055502,-0.00048443,0.,0.0493608 5,0.,-0.06007339,-0.11987985,0.,0.00165231,-0.00111267,0.,-0.00227366, -0.00766068,0.,-0.00048640,-0.00013695,0.,0.06811241,0.12876963,-0.004 56876,0.,0.,-0.00859837,0.,0.,0.00084076,0.,0.,0.00266647,0.,0.,0.0006 7886,0.,0.,0.00814699,0.,0.00219571,-0.00000964,0.,-0.04462911,0.06363 384,0.,-0.00055502,0.00048443,0.,0.00237919,-0.00229032,0.,-0.00062473 ,-0.00052956,0.,0.04936085,0.,-0.00165231,-0.00111267,0.,0.06007339,-0 .11987985,0.,0.00048640,-0.00013695,0.,0.00227366,-0.00766068,0.,0.000 52956,0.00089445,0.,-0.06811241,0.12876963,-0.03083941,0.01603617,0.00 001707,-0.03083942,-0.01603617,0.00001707,0.00041939,0.00243088,-0.000 88054,0.00041939,-0.00243088,-0.00088054,0.00041703,0.00243190,0.00088 507,0.00041703,-0.00243190,0.00088507,0.07381199,0.00879311,-0.0190921 7,-0.00000924,-0.00879311,-0.01909217,0.00000925,0.00487792,-0.0040735 3,0.00319376,-0.00487792,-0.00407353,-0.00319376,0.00487543,-0.0040634 4,-0.00320085,-0.00487543,-0.00406344,0.00320085,0.,0.04946915,0.00001 803,-0.00001115,-0.00593033,0.00001803,0.00001115,-0.00593034,-0.00244 599,0.00340676,-0.00042849,-0.00244599,-0.00340676,-0.00042849,0.00245 130,-0.00341183,-0.00043696,0.00245130,0.00341183,-0.00043696,-0.00004 493,0.,0.01131513,-0.03083942,-0.01603617,-0.00001707,-0.03083941,0.01 603617,-0.00001707,0.00041939,-0.00243088,0.00088054,0.00041939,0.0024 3088,0.00088054,0.00041703,-0.00243190,-0.00088507,0.00041703,0.002431 90,-0.00088507,-0.01380599,0.,-0.00000174,0.07381199,-0.00879311,-0.01 909217,-0.00000925,0.00879311,-0.01909217,0.00000924,-0.00487792,-0.00 407353,0.00319376,0.00487792,-0.00407353,-0.00319376,-0.00487543,-0.00 406344,-0.00320085,0.00487543,-0.00406344,0.00320085,0.,0.00498912,0., 0.,0.04946915,-0.00001803,-0.00001115,-0.00593034,-0.00001803,0.000011 15,-0.00593033,0.00244599,0.00340676,-0.00042849,0.00244599,-0.0034067 6,-0.00042849,-0.00245130,-0.00341183,-0.00043696,-0.00245130,0.003411 83,-0.00043696,0.00000174,0.,0.00227644,0.00004493,0.,0.01131513\\0.,0 .00000131,-0.00000281,0.,-0.00000131,-0.00000281,0.,0.00000065,0.00000 036,0.,-0.00000065,0.00000036,0.,0.00000029,0.00000289,0.,-0.00000029, 0.00000289,0.00000708,0.,-0.00000044,-0.00000708,0.,-0.00000044\\\@ IN THIS SHORT LIFE THAT ONLY LASTS AN HOUR HOW MUCH, HOW LITTLE, IS WITHIN OUR POWER.... EMILY DICKINSON BOLTS OF MELODY NO. 521 Job cpu time: 0 days 0 hours 2 minutes 24.4 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 21 08:05:01 2014.