Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/102689/Gau-13271.inp" -scrdir="/home/scan-user-1/run/102689/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 13272. 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.8313549.cx1b/rwf ---------------------------------------------------------------------- # opt b3lyp/gen geom=connectivity gfinput integral=grid=ultrafine pseu do=cards ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,71=1,74=-5,75=-5,82=7/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------------- Al2Cl4I2 Isomer Optimisation ---------------------------- 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. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.1009 estimate D2E/DX2 ! ! R2 R(1,5) 2.1009 estimate D2E/DX2 ! ! R3 R(1,7) 2.6869 estimate D2E/DX2 ! ! R4 R(1,8) 2.6869 estimate D2E/DX2 ! ! R5 R(2,4) 2.1009 estimate D2E/DX2 ! ! R6 R(2,6) 2.1009 estimate D2E/DX2 ! ! R7 R(2,7) 2.6869 estimate D2E/DX2 ! ! R8 R(2,8) 2.6869 estimate D2E/DX2 ! ! A1 A(3,1,5) 120.4149 estimate D2E/DX2 ! ! A2 A(3,1,7) 109.6773 estimate D2E/DX2 ! ! A3 A(3,1,8) 109.6773 estimate D2E/DX2 ! ! A4 A(5,1,7) 109.6738 estimate D2E/DX2 ! ! A5 A(5,1,8) 109.6738 estimate D2E/DX2 ! ! A6 A(7,1,8) 94.6808 estimate D2E/DX2 ! ! A7 A(4,2,6) 120.4149 estimate D2E/DX2 ! ! A8 A(4,2,7) 109.6773 estimate D2E/DX2 ! ! A9 A(4,2,8) 109.6773 estimate D2E/DX2 ! ! A10 A(6,2,7) 109.6738 estimate D2E/DX2 ! ! A11 A(6,2,8) 109.6738 estimate D2E/DX2 ! ! A12 A(7,2,8) 94.6808 estimate D2E/DX2 ! ! A13 A(1,7,2) 85.3192 estimate D2E/DX2 ! ! A14 A(1,8,2) 85.3192 estimate D2E/DX2 ! ! D1 D(3,1,7,2) -112.8959 estimate D2E/DX2 ! ! D2 D(5,1,7,2) 112.7698 estimate D2E/DX2 ! ! D3 D(8,1,7,2) -0.0608 estimate D2E/DX2 ! ! D4 D(3,1,8,2) 112.8959 estimate D2E/DX2 ! ! D5 D(5,1,8,2) -112.7698 estimate D2E/DX2 ! ! D6 D(7,1,8,2) 0.0608 estimate D2E/DX2 ! ! D7 D(4,2,7,1) 112.8959 estimate D2E/DX2 ! ! D8 D(6,2,7,1) -112.7698 estimate D2E/DX2 ! ! D9 D(8,2,7,1) 0.0608 estimate D2E/DX2 ! ! D10 D(4,2,8,1) -112.8959 estimate D2E/DX2 ! ! D11 D(6,2,8,1) 112.7698 estimate D2E/DX2 ! ! D12 D(7,2,8,1) -0.0608 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 44 maximum allowed number of steps= 100. 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 ********************************************************************** 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 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 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 669 LenP2D= 4047. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 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. ***** 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 0.000000647 0.000000360 4 17 0.000000000 -0.000000647 0.000000360 5 17 0.000000000 0.000000294 0.000002894 6 17 0.000000000 -0.000000294 0.000002894 7 53 -0.000007076 0.000000000 -0.000000445 8 53 0.000007076 0.000000000 -0.000000445 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007076 RMS 0.000002396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003535 RMS 0.000002058 Search for a local minimum. Step number 1 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.06678 0.06678 0.07811 0.08170 Eigenvalues --- 0.09193 0.14621 0.14621 0.14621 0.14621 Eigenvalues --- 0.15696 0.15829 0.16994 0.25000 0.25193 Eigenvalues --- 0.25193 0.25194 0.25194 RFO step: Lambda= 0.00000000D+00 EMin= 2.30002425D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00057706 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 1.16D-12 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.97019 0.00000 0.00000 0.00000 0.00000 3.97019 R2 3.97021 0.00000 0.00000 -0.00001 -0.00001 3.97020 R3 5.07755 0.00000 0.00000 -0.00005 -0.00005 5.07750 R4 5.07755 0.00000 0.00000 -0.00005 -0.00005 5.07750 R5 3.97019 0.00000 0.00000 0.00000 0.00000 3.97019 R6 3.97021 0.00000 0.00000 -0.00001 -0.00001 3.97020 R7 5.07755 0.00000 0.00000 -0.00005 -0.00005 5.07750 R8 5.07755 0.00000 0.00000 -0.00005 -0.00005 5.07750 A1 2.10164 0.00000 0.00000 0.00000 0.00000 2.10164 A2 1.91423 0.00000 0.00000 0.00000 0.00000 1.91423 A3 1.91423 0.00000 0.00000 0.00000 0.00000 1.91423 A4 1.91417 0.00000 0.00000 0.00001 0.00001 1.91418 A5 1.91417 0.00000 0.00000 0.00001 0.00001 1.91418 A6 1.65249 0.00000 0.00000 -0.00001 -0.00001 1.65248 A7 2.10164 0.00000 0.00000 0.00000 0.00000 2.10164 A8 1.91423 0.00000 0.00000 0.00000 0.00000 1.91423 A9 1.91423 0.00000 0.00000 0.00000 0.00000 1.91423 A10 1.91417 0.00000 0.00000 0.00001 0.00001 1.91418 A11 1.91417 0.00000 0.00000 0.00001 0.00001 1.91418 A12 1.65249 0.00000 0.00000 -0.00001 -0.00001 1.65248 A13 1.48910 0.00000 0.00000 0.00002 0.00002 1.48912 A14 1.48910 0.00000 0.00000 0.00002 0.00002 1.48912 D1 -1.97041 0.00000 0.00000 0.00049 0.00049 -1.96991 D2 1.96820 0.00000 0.00000 0.00049 0.00049 1.96869 D3 -0.00106 0.00000 0.00000 0.00048 0.00048 -0.00058 D4 1.97041 0.00000 0.00000 -0.00049 -0.00049 1.96991 D5 -1.96820 0.00000 0.00000 -0.00049 -0.00049 -1.96869 D6 0.00106 0.00000 0.00000 -0.00048 -0.00048 0.00058 D7 1.97041 0.00000 0.00000 -0.00049 -0.00049 1.96991 D8 -1.96820 0.00000 0.00000 -0.00049 -0.00049 -1.96869 D9 0.00106 0.00000 0.00000 -0.00048 -0.00048 0.00058 D10 -1.97041 0.00000 0.00000 0.00049 0.00049 -1.96991 D11 1.96820 0.00000 0.00000 0.00049 0.00049 1.96869 D12 -0.00106 0.00000 0.00000 0.00048 0.00048 -0.00058 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001276 0.001800 YES RMS Displacement 0.000577 0.001200 YES Predicted change in Energy=-3.801440D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.1009 -DE/DX = 0.0 ! ! R2 R(1,5) 2.1009 -DE/DX = 0.0 ! ! R3 R(1,7) 2.6869 -DE/DX = 0.0 ! ! R4 R(1,8) 2.6869 -DE/DX = 0.0 ! ! R5 R(2,4) 2.1009 -DE/DX = 0.0 ! ! R6 R(2,6) 2.1009 -DE/DX = 0.0 ! ! R7 R(2,7) 2.6869 -DE/DX = 0.0 ! ! R8 R(2,8) 2.6869 -DE/DX = 0.0 ! ! A1 A(3,1,5) 120.4149 -DE/DX = 0.0 ! ! A2 A(3,1,7) 109.6773 -DE/DX = 0.0 ! ! A3 A(3,1,8) 109.6773 -DE/DX = 0.0 ! ! A4 A(5,1,7) 109.6738 -DE/DX = 0.0 ! ! A5 A(5,1,8) 109.6738 -DE/DX = 0.0 ! ! A6 A(7,1,8) 94.6808 -DE/DX = 0.0 ! ! A7 A(4,2,6) 120.4149 -DE/DX = 0.0 ! ! A8 A(4,2,7) 109.6773 -DE/DX = 0.0 ! ! A9 A(4,2,8) 109.6773 -DE/DX = 0.0 ! ! A10 A(6,2,7) 109.6738 -DE/DX = 0.0 ! ! A11 A(6,2,8) 109.6738 -DE/DX = 0.0 ! ! A12 A(7,2,8) 94.6808 -DE/DX = 0.0 ! ! A13 A(1,7,2) 85.3192 -DE/DX = 0.0 ! ! A14 A(1,8,2) 85.3192 -DE/DX = 0.0 ! ! D1 D(3,1,7,2) -112.8959 -DE/DX = 0.0 ! ! D2 D(5,1,7,2) 112.7698 -DE/DX = 0.0 ! ! D3 D(8,1,7,2) -0.0608 -DE/DX = 0.0 ! ! D4 D(3,1,8,2) 112.8959 -DE/DX = 0.0 ! ! D5 D(5,1,8,2) -112.7698 -DE/DX = 0.0 ! ! D6 D(7,1,8,2) 0.0608 -DE/DX = 0.0 ! ! D7 D(4,2,7,1) 112.8959 -DE/DX = 0.0 ! ! D8 D(6,2,7,1) -112.7698 -DE/DX = 0.0 ! ! D9 D(8,2,7,1) 0.0608 -DE/DX = 0.0 ! ! D10 D(4,2,8,1) -112.8959 -DE/DX = 0.0 ! ! D11 D(6,2,8,1) 112.7698 -DE/DX = 0.0 ! ! D12 D(7,2,8,1) -0.0608 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- 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 1\1\GINC-CX1-29-15-1\FOpt\RB3LYP\Gen\Al2Cl4I2\SCAN-USER-1\21-Nov-2014\ 0\\# opt b3lyp/gen geom=connectivity gfinput integral=grid=ultrafine p seudo=cards\\Al2Cl4I2 Isomer Optimisation\\0,1\Al,0.,-1.82077,-0.00045 7\Al,0.,1.82077,-0.000457\Cl,0.,-2.866152,1.821929\Cl,0.,2.866152,1.82 1929\Cl,0.,-2.863135,-1.824584\Cl,0.,2.863135,-1.824584\I,1.975943,0., 0.000963\I,-1.975943,0.,0.000963\\Version=ES64L-G09RevD.01\State=1-A1\ HF=-2348.8246667\RMSD=4.650e-09\RMSF=2.396e-06\Dipole=0.,0.,0.0012514\ Quadrupole=7.615231,-4.9880993,-2.6271316,0.,0.,0.\PG=C02V [SGV(Al2Cl4 ),SGV'(I2)]\\@ IT'S WHAT YOU LEARN AFTER YOU KNOW IT ALL THAT COUNTS. Job cpu time: 0 days 0 hours 0 minutes 22.8 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 21 07:52:18 2014.