Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/86383/Gau-7990.inp" -scrdir="/home/scan-user-1/run/86383/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 7991. 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 25-Jan-2014 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6341799.cx1b/rwf ------------------------------------------------------------ # opt b3lyp/gen nosymm geom=connectivity pseudo=read gfinput ------------------------------------------------------------ 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,71=1,74=-5,82=7/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------- Isomer 2 GEN Optimisation ------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al -3.59377 1.7661 -0.22549 Al -6.78743 1.02353 -0.56602 Br -5.18769 2.10917 -2.04517 Br -2.99715 3.71323 0.68746 Cl -2.18902 0.30944 -0.7814 Cl -5.20886 0.76426 1.07701 Cl -7.33847 -0.85566 -1.31543 Cl -8.24941 2.38395 0.07459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.4433 estimate D2E/DX2 ! ! R2 R(1,4) 2.2318 estimate D2E/DX2 ! ! R3 R(1,5) 2.0986 estimate D2E/DX2 ! ! R4 R(1,6) 2.3041 estimate D2E/DX2 ! ! R5 R(2,3) 2.4343 estimate D2E/DX2 ! ! R6 R(2,6) 2.2932 estimate D2E/DX2 ! ! R7 R(2,7) 2.0968 estimate D2E/DX2 ! ! R8 R(2,8) 2.0973 estimate D2E/DX2 ! ! A1 A(3,1,4) 110.8887 estimate D2E/DX2 ! ! A2 A(3,1,5) 109.6855 estimate D2E/DX2 ! ! A3 A(3,1,6) 91.4202 estimate D2E/DX2 ! ! A4 A(4,1,5) 122.3437 estimate D2E/DX2 ! ! A5 A(4,1,6) 109.6033 estimate D2E/DX2 ! ! A6 A(5,1,6) 108.4906 estimate D2E/DX2 ! ! A7 A(3,2,6) 91.9141 estimate D2E/DX2 ! ! A8 A(3,2,7) 110.8074 estimate D2E/DX2 ! ! A9 A(3,2,8) 110.758 estimate D2E/DX2 ! ! A10 A(6,2,7) 109.6119 estimate D2E/DX2 ! ! A11 A(6,2,8) 109.5331 estimate D2E/DX2 ! ! A12 A(7,2,8) 120.4854 estimate D2E/DX2 ! ! A13 A(1,3,2) 85.0404 estimate D2E/DX2 ! ! A14 A(1,6,2) 91.624 estimate D2E/DX2 ! ! D1 D(4,1,3,2) -111.892 estimate D2E/DX2 ! ! D2 D(5,1,3,2) 109.9734 estimate D2E/DX2 ! ! D3 D(6,1,3,2) -0.2578 estimate D2E/DX2 ! ! D4 D(3,1,6,2) 0.2727 estimate D2E/DX2 ! ! D5 D(4,1,6,2) 113.0679 estimate D2E/DX2 ! ! D6 D(5,1,6,2) -111.0484 estimate D2E/DX2 ! ! D7 D(6,2,3,1) 0.259 estimate D2E/DX2 ! ! D8 D(7,2,3,1) -111.5779 estimate D2E/DX2 ! ! D9 D(8,2,3,1) 112.0011 estimate D2E/DX2 ! ! D10 D(3,2,6,1) -0.2738 estimate D2E/DX2 ! ! D11 D(7,2,6,1) 112.6323 estimate D2E/DX2 ! ! D12 D(8,2,6,1) -113.112 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 -3.593773 1.766096 -0.225487 2 13 0 -6.787434 1.023533 -0.566023 3 35 0 -5.187690 2.109174 -2.045171 4 35 0 -2.997154 3.713234 0.687458 5 17 0 -2.189019 0.309438 -0.781396 6 17 0 -5.208860 0.764255 1.077007 7 17 0 -7.338466 -0.855655 -1.315431 8 17 0 -8.249409 2.383946 0.074585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.296488 0.000000 3 Br 2.443261 2.434271 0.000000 4 Br 2.231764 4.813723 3.852106 0.000000 5 Cl 2.098624 4.658512 3.718629 3.794264 0.000000 6 Cl 2.304058 2.293179 3.399596 3.706733 3.574907 7 Cl 4.699392 2.096806 3.734778 6.613116 5.306547 8 Cl 4.706031 2.097254 3.734031 5.452413 6.462555 6 7 8 6 Cl 0.000000 7 Cl 3.589302 0.000000 8 Cl 3.587922 3.641013 0.000000 Symmetry turned off by external request. Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 0.5622870 0.2753341 0.2430064 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 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 4 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 5 17 No pseudopotential on this center. 6 17 No pseudopotential on this center. 7 17 No pseudopotential on this center. 8 17 No pseudopotential on this center. ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 3 0 S 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 **** 4 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 7 0 S 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 **** 8 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 795.1301624556 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 694 LenP2D= 4127. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.36D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31229931. 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) = -2352.40998973 A.U. after 12 cycles NFock= 12 Conv=0.47D-08 -V/T= 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.59001-101.53577-101.53445-101.53439 -56.15848 Alpha occ. eigenvalues -- -56.15806 -9.52578 -9.46949 -9.46820 -9.46812 Alpha occ. eigenvalues -- -7.28377 -7.28291 -7.27944 -7.22911 -7.22782 Alpha occ. eigenvalues -- -7.22774 -7.22445 -7.22426 -7.22316 -7.22309 Alpha occ. eigenvalues -- -7.22296 -7.22289 -4.24838 -4.24690 -2.80220 Alpha occ. eigenvalues -- -2.80157 -2.80105 -2.80018 -2.79968 -2.79812 Alpha occ. eigenvalues -- -0.90040 -0.84533 -0.83731 -0.83122 -0.82840 Alpha occ. eigenvalues -- -0.78581 -0.50543 -0.49897 -0.44943 -0.43109 Alpha occ. eigenvalues -- -0.42689 -0.40591 -0.39761 -0.39575 -0.38784 Alpha occ. eigenvalues -- -0.36891 -0.35676 -0.35503 -0.34968 -0.34722 Alpha occ. eigenvalues -- -0.34233 -0.33679 -0.32595 -0.32225 Alpha virt. eigenvalues -- -0.06075 -0.04853 -0.02719 0.01468 0.02103 Alpha virt. eigenvalues -- 0.03096 0.03361 0.05212 0.08699 0.11591 Alpha virt. eigenvalues -- 0.13636 0.14812 0.15577 0.17510 0.18263 Alpha virt. eigenvalues -- 0.20675 0.29468 0.32659 0.33329 0.33726 Alpha virt. eigenvalues -- 0.33851 0.34514 0.36151 0.39384 0.39627 Alpha virt. eigenvalues -- 0.43078 0.43181 0.43524 0.46797 0.47257 Alpha virt. eigenvalues -- 0.49651 0.50892 0.52129 0.53632 0.54002 Alpha virt. eigenvalues -- 0.56392 0.57167 0.58762 0.59625 0.61189 Alpha virt. eigenvalues -- 0.61898 0.63196 0.64412 0.64865 0.65749 Alpha virt. eigenvalues -- 0.67068 0.69631 0.74470 0.81233 0.82938 Alpha virt. eigenvalues -- 0.84064 0.85308 0.85444 0.85663 0.85730 Alpha virt. eigenvalues -- 0.86206 0.87328 0.91664 0.92961 0.94039 Alpha virt. eigenvalues -- 0.96342 0.97599 1.01202 1.05600 1.09630 Alpha virt. eigenvalues -- 1.23005 1.24745 1.27797 19.32946 19.66222 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.317099 -0.044329 0.223241 0.459580 0.414920 0.192633 2 Al -0.044329 11.295938 0.227297 -0.001862 -0.005198 0.200237 3 Br 0.223241 0.227297 6.759930 -0.020190 -0.019133 -0.049622 4 Br 0.459580 -0.001862 -0.020190 6.725510 -0.017410 -0.019929 5 Cl 0.414920 -0.005198 -0.019133 -0.017410 16.836796 -0.019493 6 Cl 0.192633 0.200237 -0.049622 -0.019929 -0.019493 16.890717 7 Cl -0.004530 0.419300 -0.018229 -0.000003 0.000047 -0.018645 8 Cl -0.004381 0.418055 -0.018360 0.000018 -0.000002 -0.018815 7 8 1 Al -0.004530 -0.004381 2 Al 0.419300 0.418055 3 Br -0.018229 -0.018360 4 Br -0.000003 0.000018 5 Cl 0.000047 -0.000002 6 Cl -0.018645 -0.018815 7 Cl 16.829433 -0.018334 8 Cl -0.018334 16.830847 Mulliken charges: 1 1 Al 0.445766 2 Al 0.490561 3 Br -0.084934 4 Br -0.125715 5 Cl -0.190528 6 Cl -0.157082 7 Cl -0.189040 8 Cl -0.189028 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.445766 2 Al 0.490561 3 Br -0.084934 4 Br -0.125715 5 Cl -0.190528 6 Cl -0.157082 7 Cl -0.189040 8 Cl -0.189028 Electronic spatial extent (au): = 14649.7477 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1791 Y= 0.2296 Z= -0.1335 Tot= 0.3203 Quadrupole moment (field-independent basis, Debye-Ang): XX= -118.2911 YY= -111.9006 ZZ= -104.6439 XY= -1.1618 XZ= 0.4566 YZ= -4.3780 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.6792 YY= -0.2887 ZZ= 6.9679 XY= -1.1618 XZ= 0.4566 YZ= -4.3780 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1811.4389 YYY= -494.9746 ZZZ= 125.8876 XYY= 575.7675 XXY= -164.1548 XXZ= 44.0188 XZZ= 537.3809 YZZ= -151.5220 YYZ= 33.5950 XYZ= 22.5081 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -21406.0706 YYYY= -2737.7528 ZZZZ= -844.2151 XXXY= 2372.7897 XXXZ= -802.6368 YYYX= 2311.3945 YYYZ= 31.5357 ZZZX= -747.2697 ZZZY= 32.2948 XXYY= -3896.6634 XXZZ= -3345.0577 YYZZ= -575.1655 XXYZ= -113.8522 YYXZ= -217.2168 ZZXY= 703.4013 N-N= 7.951301624556D+02 E-N=-7.174477325475D+03 KE= 2.329963491352D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 694 LenP2D= 4127. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.001562047 -0.012055942 -0.000209693 2 13 -0.006554638 -0.003485011 0.003866157 3 35 -0.000079501 0.003407326 -0.008169540 4 35 0.003900122 0.010830453 0.004879825 5 17 -0.000112334 0.000873163 0.000086989 6 17 0.000022901 -0.000074642 0.000002068 7 17 0.000514498 0.000525187 -0.000110762 8 17 0.000746904 -0.000020533 -0.000345045 ------------------------------------------------------------------- Cartesian Forces: Max 0.012055942 RMS 0.004352127 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012488928 RMS 0.002692475 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 -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.08636 0.08814 0.09840 0.12644 Eigenvalues --- 0.13735 0.13852 0.13957 0.13980 0.14747 Eigenvalues --- 0.15287 0.16007 0.16493 0.17697 0.25000 Eigenvalues --- 0.25368 0.25472 0.25506 RFO step: Lambda=-2.16051797D-03 EMin= 2.30046426D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02460735 RMS(Int)= 0.00005673 Iteration 2 RMS(Cart)= 0.00006163 RMS(Int)= 0.00001732 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001732 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.61709 0.00622 0.00000 0.06981 0.06982 4.68692 R2 4.21742 0.01249 0.00000 0.09711 0.09711 4.31454 R3 3.96582 -0.00071 0.00000 -0.00276 -0.00276 3.96307 R4 4.35404 0.00094 0.00000 0.00900 0.00899 4.36303 R5 4.60011 0.00602 0.00000 0.06814 0.06815 4.66826 R6 4.33348 0.00093 0.00000 0.00970 0.00969 4.34317 R7 3.96239 -0.00057 0.00000 -0.00220 -0.00220 3.96019 R8 3.96324 -0.00064 0.00000 -0.00249 -0.00249 3.96074 A1 1.93537 0.00031 0.00000 0.00100 0.00101 1.93638 A2 1.91437 0.00004 0.00000 -0.00111 -0.00112 1.91326 A3 1.59558 -0.00101 0.00000 -0.00392 -0.00392 1.59166 A4 2.13530 -0.00103 0.00000 -0.00525 -0.00526 2.13004 A5 1.91294 0.00097 0.00000 0.00572 0.00571 1.91865 A6 1.89352 0.00080 0.00000 0.00432 0.00433 1.89785 A7 1.60420 -0.00097 0.00000 -0.00379 -0.00379 1.60042 A8 1.93395 -0.00046 0.00000 -0.00343 -0.00344 1.93051 A9 1.93309 -0.00047 0.00000 -0.00390 -0.00389 1.92920 A10 1.91309 0.00034 0.00000 0.00205 0.00205 1.91513 A11 1.91171 0.00035 0.00000 0.00171 0.00169 1.91341 A12 2.10287 0.00078 0.00000 0.00520 0.00519 2.10806 A13 1.48424 -0.00015 0.00000 -0.00879 -0.00873 1.47551 A14 1.59914 0.00212 0.00000 0.01651 0.01645 1.61559 D1 -1.95288 -0.00063 0.00000 -0.00240 -0.00241 -1.95529 D2 1.91940 0.00052 0.00000 0.00527 0.00526 1.92466 D3 -0.00450 0.00006 0.00000 0.00233 0.00232 -0.00218 D4 0.00476 -0.00005 0.00000 -0.00241 -0.00242 0.00234 D5 1.97341 0.00005 0.00000 -0.00188 -0.00190 1.97151 D6 -1.93816 0.00015 0.00000 -0.00046 -0.00045 -1.93861 D7 0.00452 -0.00006 0.00000 -0.00235 -0.00233 0.00219 D8 -1.94740 0.00007 0.00000 -0.00233 -0.00232 -1.94972 D9 1.95479 -0.00017 0.00000 -0.00281 -0.00280 1.95199 D10 -0.00478 0.00005 0.00000 0.00242 0.00243 -0.00235 D11 1.96581 -0.00077 0.00000 -0.00242 -0.00242 1.96339 D12 -1.97418 0.00088 0.00000 0.00781 0.00783 -1.96635 Item Value Threshold Converged? Maximum Force 0.012489 0.000450 NO RMS Force 0.002692 0.000300 NO Maximum Displacement 0.069211 0.001800 NO RMS Displacement 0.024596 0.001200 NO Predicted change in Energy=-1.101925D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.581298 1.759756 -0.221952 2 13 0 -6.808201 1.012812 -0.564392 3 35 0 -5.191653 2.111329 -2.075216 4 35 0 -2.963581 3.749859 0.711168 5 17 0 -2.174450 0.307088 -0.777501 6 17 0 -5.211910 0.757539 1.069285 7 17 0 -7.360002 -0.864832 -1.313853 8 17 0 -8.260710 2.380470 0.078003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.329879 0.000000 3 Br 2.480209 2.470335 0.000000 4 Br 2.283155 4.888720 3.925942 0.000000 5 Cl 2.097165 4.692026 3.747381 3.832954 0.000000 6 Cl 2.308815 2.298306 3.423601 3.759948 3.583251 7 Cl 4.728564 2.095643 3.760179 6.687645 5.343315 8 Cl 4.729921 2.095935 3.758709 5.507785 6.486397 6 7 8 6 Cl 0.000000 7 Cl 3.595237 0.000000 8 Cl 3.593288 3.644244 0.000000 Symmetry turned off by external request. Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 0.5542902 0.2692058 0.2383320 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 791.2673104610 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 694 LenP2D= 4114. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.66D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.006659 0.009891 0.001034 Rot= 1.000000 0.000068 0.000114 -0.000050 Ang= 0.02 deg. 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31229931. 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) = -2352.41102040 A.U. after 10 cycles NFock= 10 Conv=0.56D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 694 LenP2D= 4114. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.001296729 0.000172843 0.001720683 2 13 -0.002828375 -0.001155005 0.001085908 3 35 0.000341533 0.000644466 -0.000842701 4 35 -0.000425785 -0.001822331 -0.000988308 5 17 -0.000262808 0.000980435 0.000224343 6 17 0.000507220 0.000745689 -0.000917080 7 17 0.000587907 0.000509826 -0.000016084 8 17 0.000783577 -0.000075922 -0.000266762 ------------------------------------------------------------------- Cartesian Forces: Max 0.002828375 RMS 0.001019352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002106696 RMS 0.000662923 Search for a local minimum. Step number 2 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.03D-03 DEPred=-1.10D-03 R= 9.35D-01 TightC=F SS= 1.41D+00 RLast= 1.41D-01 DXNew= 5.0454D-01 4.2217D-01 Trust test= 9.35D-01 RLast= 1.41D-01 DXMaxT set to 4.22D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.07581 0.08781 0.09890 0.13506 Eigenvalues --- 0.13771 0.13871 0.13918 0.14266 0.15255 Eigenvalues --- 0.15365 0.16304 0.16656 0.17769 0.24898 Eigenvalues --- 0.25384 0.25474 0.25508 RFO step: Lambda=-9.94378501D-05 EMin= 2.30005878D-03 Quartic linear search produced a step of -0.01577. Iteration 1 RMS(Cart)= 0.00585177 RMS(Int)= 0.00001555 Iteration 2 RMS(Cart)= 0.00001638 RMS(Int)= 0.00000540 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000540 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.68692 0.00068 -0.00110 0.01137 0.01027 4.69718 R2 4.31454 -0.00211 -0.00153 -0.01052 -0.01205 4.30249 R3 3.96307 -0.00092 0.00004 -0.00372 -0.00368 3.95939 R4 4.36303 -0.00058 -0.00014 -0.00298 -0.00313 4.35990 R5 4.66826 0.00117 -0.00107 0.01756 0.01649 4.68474 R6 4.34317 0.00010 -0.00015 0.00190 0.00175 4.34492 R7 3.96019 -0.00060 0.00003 -0.00247 -0.00243 3.95776 R8 3.96074 -0.00068 0.00004 -0.00276 -0.00272 3.95802 A1 1.93638 -0.00014 -0.00002 -0.00188 -0.00190 1.93448 A2 1.91326 0.00032 0.00002 0.00137 0.00139 1.91465 A3 1.59166 -0.00066 0.00006 -0.00235 -0.00229 1.58937 A4 2.13004 -0.00060 0.00008 -0.00331 -0.00323 2.12680 A5 1.91865 0.00030 -0.00009 0.00148 0.00138 1.92003 A6 1.89785 0.00081 -0.00007 0.00525 0.00518 1.90302 A7 1.60042 -0.00093 0.00006 -0.00492 -0.00486 1.59556 A8 1.93051 -0.00030 0.00005 -0.00297 -0.00292 1.92759 A9 1.92920 -0.00042 0.00006 -0.00296 -0.00290 1.92630 A10 1.91513 0.00022 -0.00003 0.00092 0.00087 1.91600 A11 1.91341 0.00012 -0.00003 0.00105 0.00101 1.91441 A12 2.10806 0.00085 -0.00008 0.00605 0.00597 2.11402 A13 1.47551 0.00049 0.00014 0.00025 0.00038 1.47589 A14 1.61559 0.00110 -0.00026 0.00702 0.00677 1.62236 D1 -1.95529 -0.00014 0.00004 0.00115 0.00119 -1.95410 D2 1.92466 0.00054 -0.00008 0.00636 0.00628 1.93094 D3 -0.00218 -0.00011 -0.00004 0.00143 0.00140 -0.00079 D4 0.00234 0.00012 0.00004 -0.00153 -0.00149 0.00084 D5 1.97151 -0.00024 0.00003 -0.00424 -0.00422 1.96729 D6 -1.93861 -0.00010 0.00001 -0.00293 -0.00292 -1.94153 D7 0.00219 0.00011 0.00004 -0.00144 -0.00140 0.00079 D8 -1.94972 0.00032 0.00004 0.00016 0.00019 -1.94953 D9 1.95199 -0.00022 0.00004 -0.00288 -0.00283 1.94916 D10 -0.00235 -0.00012 -0.00004 0.00154 0.00150 -0.00085 D11 1.96339 -0.00078 0.00004 -0.00347 -0.00344 1.95995 D12 -1.96635 0.00068 -0.00012 0.00649 0.00637 -1.95997 Item Value Threshold Converged? Maximum Force 0.002107 0.000450 NO RMS Force 0.000663 0.000300 NO Maximum Displacement 0.017711 0.001800 NO RMS Displacement 0.005847 0.001200 NO Predicted change in Energy=-5.019649D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.578238 1.758070 -0.219424 2 13 0 -6.815544 1.010472 -0.561828 3 35 0 -5.191177 2.110308 -2.077587 4 35 0 -2.965443 3.744745 0.708651 5 17 0 -2.165078 0.314340 -0.774914 6 17 0 -5.211666 0.756704 1.065944 7 17 0 -7.364323 -0.865297 -1.314596 8 17 0 -8.260335 2.384680 0.079296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.340104 0.000000 3 Br 2.485642 2.479059 0.000000 4 Br 2.276778 4.890158 3.922805 0.000000 5 Cl 2.095219 4.707105 3.752297 3.822202 0.000000 6 Cl 2.307160 2.299232 3.422638 3.755204 3.586940 7 Cl 4.734543 2.094356 3.762837 6.685519 5.358633 8 Cl 4.733277 2.094495 3.761271 5.502885 6.493700 6 7 8 6 Cl 0.000000 7 Cl 3.596081 0.000000 8 Cl 3.594185 3.648031 0.000000 Symmetry turned off by external request. Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 0.5544885 0.2690434 0.2382655 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 790.9712247846 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 694 LenP2D= 4116. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.73D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000462 -0.002078 -0.000983 Rot= 1.000000 0.000032 0.000003 0.000056 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=31229931. 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. SCF Done: E(RB3LYP) = -2352.41108845 A.U. after 8 cycles NFock= 8 Conv=0.46D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 694 LenP2D= 4116. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000142633 -0.000329579 0.000429054 2 13 -0.001337510 -0.000443575 0.000294398 3 35 0.000103307 0.000092959 0.000092521 4 35 -0.000020219 -0.000383166 -0.000227948 5 17 0.000007994 0.000387561 0.000092014 6 17 0.000276143 0.000427395 -0.000563381 7 17 0.000377352 0.000240255 -0.000010360 8 17 0.000450300 0.000008150 -0.000106297 ------------------------------------------------------------------- Cartesian Forces: Max 0.001337510 RMS 0.000395911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000582716 RMS 0.000297134 Search for a local minimum. Step number 3 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.81D-05 DEPred=-5.02D-05 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 2.95D-02 DXNew= 7.1000D-01 8.8586D-02 Trust test= 1.36D+00 RLast= 2.95D-02 DXMaxT set to 4.22D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.06389 0.08776 0.09917 0.12387 Eigenvalues --- 0.13723 0.13811 0.13844 0.14066 0.14859 Eigenvalues --- 0.15303 0.15731 0.16544 0.17253 0.23406 Eigenvalues --- 0.25392 0.25470 0.25497 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-9.37328616D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.56181 -0.56181 Iteration 1 RMS(Cart)= 0.00436006 RMS(Int)= 0.00001362 Iteration 2 RMS(Cart)= 0.00001166 RMS(Int)= 0.00000790 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000790 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.69718 0.00005 0.00577 -0.00239 0.00338 4.70056 R2 4.30249 -0.00043 -0.00677 0.00296 -0.00381 4.29868 R3 3.95939 -0.00029 -0.00207 -0.00016 -0.00223 3.95716 R4 4.35990 -0.00037 -0.00176 -0.00230 -0.00406 4.35585 R5 4.68474 0.00021 0.00926 -0.00157 0.00770 4.69244 R6 4.34492 0.00001 0.00098 -0.00005 0.00094 4.34586 R7 3.95776 -0.00031 -0.00137 -0.00085 -0.00221 3.95555 R8 3.95802 -0.00034 -0.00153 -0.00091 -0.00244 3.95559 A1 1.93448 -0.00002 -0.00107 -0.00029 -0.00135 1.93313 A2 1.91465 0.00023 0.00078 0.00111 0.00189 1.91654 A3 1.58937 -0.00042 -0.00129 -0.00147 -0.00277 1.58660 A4 2.12680 -0.00036 -0.00182 -0.00149 -0.00331 2.12349 A5 1.92003 0.00016 0.00078 0.00038 0.00115 1.92118 A6 1.90302 0.00043 0.00291 0.00185 0.00476 1.90779 A7 1.59556 -0.00054 -0.00273 -0.00216 -0.00489 1.59067 A8 1.92759 -0.00017 -0.00164 -0.00125 -0.00290 1.92469 A9 1.92630 -0.00023 -0.00163 -0.00116 -0.00279 1.92350 A10 1.91600 0.00006 0.00049 -0.00032 0.00014 1.91615 A11 1.91441 0.00001 0.00057 -0.00016 0.00039 1.91480 A12 2.11402 0.00058 0.00335 0.00350 0.00684 2.12087 A13 1.47589 0.00038 0.00022 0.00183 0.00204 1.47793 A14 1.62236 0.00058 0.00380 0.00180 0.00561 1.62798 D1 -1.95410 -0.00005 0.00067 -0.00012 0.00054 -1.95356 D2 1.93094 0.00027 0.00353 0.00121 0.00473 1.93567 D3 -0.00079 -0.00006 0.00078 -0.00038 0.00041 -0.00038 D4 0.00084 0.00007 -0.00084 0.00040 -0.00044 0.00041 D5 1.96729 -0.00010 -0.00237 -0.00043 -0.00281 1.96448 D6 -1.94153 -0.00008 -0.00164 -0.00051 -0.00214 -1.94368 D7 0.00079 0.00006 -0.00079 0.00038 -0.00041 0.00038 D8 -1.94953 0.00025 0.00011 0.00184 0.00193 -1.94761 D9 1.94916 -0.00019 -0.00159 -0.00088 -0.00246 1.94671 D10 -0.00085 -0.00007 0.00084 -0.00041 0.00044 -0.00041 D11 1.95995 -0.00046 -0.00193 -0.00267 -0.00460 1.95535 D12 -1.95997 0.00040 0.00358 0.00173 0.00531 -1.95466 Item Value Threshold Converged? Maximum Force 0.000583 0.000450 NO RMS Force 0.000297 0.000300 YES Maximum Displacement 0.013077 0.001800 NO RMS Displacement 0.004356 0.001200 NO Predicted change in Energy=-1.534377D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.576726 1.755930 -0.217949 2 13 0 -6.822054 1.008566 -0.560034 3 35 0 -5.192051 2.108444 -2.076379 4 35 0 -2.965624 3.742325 0.706895 5 17 0 -2.158158 0.319298 -0.773606 6 17 0 -5.212105 0.756688 1.062732 7 17 0 -7.365474 -0.866132 -1.316091 8 17 0 -8.259613 2.388902 0.079974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.347795 0.000000 3 Br 2.487429 2.483132 0.000000 4 Br 2.274763 4.893935 3.920862 0.000000 5 Cl 2.094040 4.719388 3.755365 3.815888 0.000000 6 Cl 2.305014 2.299728 3.417845 3.753308 3.590270 7 Cl 4.736638 2.093185 3.761636 6.684986 5.368023 8 Cl 4.734854 2.093206 3.760113 5.500101 6.499201 6 7 8 6 Cl 0.000000 7 Cl 3.595740 0.000000 8 Cl 3.594057 3.652907 0.000000 Symmetry turned off by external request. Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 0.5549725 0.2690095 0.2381321 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 790.8328758679 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4115. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.78D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000100 -0.001120 -0.000650 Rot= 1.000000 0.000046 -0.000037 0.000027 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=31229931. 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. SCF Done: E(RB3LYP) = -2352.41110599 A.U. after 8 cycles NFock= 8 Conv=0.28D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4115. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000332122 -0.000195273 -0.000162326 2 13 -0.000249311 0.000024368 -0.000155010 3 35 0.000006587 -0.000071311 0.000253413 4 35 0.000100623 0.000119071 0.000074598 5 17 0.000146699 0.000001472 0.000017387 6 17 0.000102649 0.000077316 -0.000051618 7 17 0.000123528 -0.000007977 -0.000004617 8 17 0.000101347 0.000052335 0.000028174 ------------------------------------------------------------------- Cartesian Forces: Max 0.000332122 RMS 0.000133998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000222681 RMS 0.000093461 Search for a local minimum. Step number 4 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.75D-05 DEPred=-1.53D-05 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 1.96D-02 DXNew= 7.1000D-01 5.8799D-02 Trust test= 1.14D+00 RLast= 1.96D-02 DXMaxT set to 4.22D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.06033 0.08803 0.09864 0.11277 Eigenvalues --- 0.13689 0.13761 0.13769 0.13891 0.15188 Eigenvalues --- 0.15503 0.16078 0.16560 0.17386 0.23555 Eigenvalues --- 0.25422 0.25494 0.25725 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-8.45387409D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.59558 -0.90918 0.31360 Iteration 1 RMS(Cart)= 0.00136409 RMS(Int)= 0.00000232 Iteration 2 RMS(Cart)= 0.00000124 RMS(Int)= 0.00000196 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000196 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.70056 -0.00014 -0.00121 -0.00053 -0.00174 4.69882 R2 4.29868 0.00016 0.00151 -0.00022 0.00129 4.29997 R3 3.95716 0.00009 -0.00017 0.00042 0.00024 3.95741 R4 4.35585 -0.00009 -0.00143 -0.00010 -0.00154 4.35431 R5 4.69244 -0.00013 -0.00059 0.00003 -0.00055 4.69189 R6 4.34586 0.00005 0.00001 0.00075 0.00076 4.34661 R7 3.95555 -0.00002 -0.00056 0.00018 -0.00038 3.95517 R8 3.95559 -0.00003 -0.00060 0.00016 -0.00044 3.95515 A1 1.93313 0.00004 -0.00021 0.00020 -0.00001 1.93313 A2 1.91654 0.00012 0.00069 0.00066 0.00135 1.91789 A3 1.58660 -0.00007 -0.00093 0.00032 -0.00061 1.58600 A4 2.12349 -0.00017 -0.00096 -0.00089 -0.00185 2.12165 A5 1.92118 0.00002 0.00025 -0.00018 0.00008 1.92126 A6 1.90779 0.00010 0.00121 0.00023 0.00144 1.90923 A7 1.59067 -0.00010 -0.00139 0.00000 -0.00139 1.58928 A8 1.92469 -0.00004 -0.00081 0.00003 -0.00078 1.92391 A9 1.92350 -0.00004 -0.00075 0.00016 -0.00060 1.92291 A10 1.91615 -0.00007 -0.00019 -0.00059 -0.00077 1.91538 A11 1.91480 -0.00007 -0.00009 -0.00045 -0.00053 1.91427 A12 2.12087 0.00022 0.00221 0.00064 0.00285 2.12372 A13 1.47793 0.00010 0.00109 -0.00002 0.00107 1.47901 A14 1.62798 0.00007 0.00122 -0.00030 0.00092 1.62890 D1 -1.95356 -0.00001 -0.00005 -0.00020 -0.00025 -1.95381 D2 1.93567 0.00008 0.00085 0.00025 0.00110 1.93677 D3 -0.00038 -0.00002 -0.00019 -0.00023 -0.00042 -0.00080 D4 0.00041 0.00002 0.00021 0.00024 0.00045 0.00086 D5 1.96448 0.00004 -0.00035 0.00056 0.00021 1.96469 D6 -1.94368 -0.00010 -0.00036 -0.00062 -0.00099 -1.94466 D7 0.00038 0.00002 0.00020 0.00023 0.00042 0.00080 D8 -1.94761 0.00014 0.00109 0.00085 0.00194 -1.94566 D9 1.94671 -0.00010 -0.00057 -0.00023 -0.00081 1.94590 D10 -0.00041 -0.00002 -0.00021 -0.00024 -0.00045 -0.00086 D11 1.95535 -0.00011 -0.00166 -0.00031 -0.00197 1.95338 D12 -1.95466 0.00008 0.00116 -0.00034 0.00082 -1.95384 Item Value Threshold Converged? Maximum Force 0.000223 0.000450 YES RMS Force 0.000093 0.000300 YES Maximum Displacement 0.003618 0.001800 NO RMS Displacement 0.001364 0.001200 NO Predicted change in Energy=-1.096985D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.577262 1.755055 -0.218264 2 13 0 -6.823968 1.008406 -0.560149 3 35 0 -5.192916 2.107996 -2.075096 4 35 0 -2.964870 3.741831 0.706583 5 17 0 -2.156531 0.320118 -0.773263 6 17 0 -5.212678 0.757152 1.061950 7 17 0 -7.364134 -0.866852 -1.316594 8 17 0 -8.259446 2.390315 0.080375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.348951 0.000000 3 Br 2.486509 2.482839 0.000000 4 Br 2.275444 4.895801 3.920631 0.000000 5 Cl 2.094169 4.722725 3.756450 3.814639 0.000000 6 Cl 2.304201 2.300129 3.415586 3.753297 3.591523 7 Cl 4.735095 2.092984 3.760217 6.684813 5.368728 8 Cl 4.734510 2.092973 3.758905 5.500116 6.500768 6 7 8 6 Cl 0.000000 7 Cl 3.594945 0.000000 8 Cl 3.593536 3.655440 0.000000 Symmetry turned off by external request. Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 0.5551525 0.2690391 0.2380847 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 790.8199153523 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4115. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.79D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000072 -0.000365 -0.000418 Rot= 1.000000 -0.000002 -0.000033 0.000011 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=31229931. 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. SCF Done: E(RB3LYP) = -2352.41110806 A.U. after 7 cycles NFock= 7 Conv=0.42D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4115. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000165456 -0.000017318 -0.000071865 2 13 -0.000043475 0.000056998 -0.000112201 3 35 0.000001935 -0.000010163 0.000049151 4 35 0.000041803 0.000005654 0.000021473 5 17 0.000073598 -0.000010939 0.000010249 6 17 0.000049545 -0.000019906 0.000079030 7 17 0.000028919 -0.000025580 -0.000002071 8 17 0.000013130 0.000021254 0.000026234 ------------------------------------------------------------------- Cartesian Forces: Max 0.000165456 RMS 0.000055105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000085809 RMS 0.000037039 Search for a local minimum. Step number 5 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.07D-06 DEPred=-1.10D-06 R= 1.89D+00 TightC=F SS= 1.41D+00 RLast= 6.48D-03 DXNew= 7.1000D-01 1.9433D-02 Trust test= 1.89D+00 RLast= 6.48D-03 DXMaxT set to 4.22D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00230 0.05411 0.07436 0.09002 0.10606 Eigenvalues --- 0.13606 0.13712 0.13746 0.13774 0.15135 Eigenvalues --- 0.15256 0.16076 0.16634 0.16801 0.24670 Eigenvalues --- 0.25210 0.25426 0.25497 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-1.45652739D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.20415 -1.81498 0.91038 -0.29956 Iteration 1 RMS(Cart)= 0.00069681 RMS(Int)= 0.00000168 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000164 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.69882 -0.00004 -0.00108 0.00009 -0.00100 4.69783 R2 4.29997 0.00003 0.00027 0.00002 0.00029 4.30025 R3 3.95741 0.00005 0.00056 -0.00014 0.00041 3.95782 R4 4.35431 -0.00001 -0.00031 -0.00009 -0.00040 4.35391 R5 4.69189 -0.00004 -0.00043 -0.00023 -0.00066 4.69123 R6 4.34661 0.00007 0.00086 0.00019 0.00106 4.34767 R7 3.95517 0.00002 0.00017 -0.00009 0.00007 3.95524 R8 3.95515 0.00001 0.00014 -0.00012 0.00002 3.95517 A1 1.93313 0.00002 0.00025 0.00000 0.00026 1.93338 A2 1.91789 0.00005 0.00089 -0.00004 0.00085 1.91875 A3 1.58600 0.00004 0.00027 0.00012 0.00038 1.58638 A4 2.12165 -0.00009 -0.00117 -0.00021 -0.00138 2.12027 A5 1.92126 0.00000 -0.00020 0.00014 -0.00005 1.92121 A6 1.90923 0.00002 0.00038 0.00008 0.00046 1.90968 A7 1.58928 0.00003 -0.00014 0.00013 -0.00001 1.58927 A8 1.92391 -0.00001 -0.00004 -0.00009 -0.00013 1.92378 A9 1.92291 0.00000 0.00012 -0.00003 0.00008 1.92299 A10 1.91538 -0.00005 -0.00075 -0.00003 -0.00079 1.91459 A11 1.91427 -0.00004 -0.00057 0.00001 -0.00056 1.91370 A12 2.12372 0.00006 0.00104 0.00003 0.00107 2.12479 A13 1.47901 -0.00002 0.00016 -0.00009 0.00007 1.47908 A14 1.62890 -0.00005 -0.00029 -0.00016 -0.00045 1.62845 D1 -1.95381 -0.00002 -0.00028 -0.00005 -0.00032 -1.95413 D2 1.93677 0.00004 0.00031 0.00028 0.00059 1.93736 D3 -0.00080 0.00000 -0.00034 0.00016 -0.00018 -0.00098 D4 0.00086 0.00000 0.00036 -0.00017 0.00020 0.00105 D5 1.96469 0.00004 0.00071 -0.00009 0.00062 1.96531 D6 -1.94466 -0.00006 -0.00075 -0.00019 -0.00094 -1.94560 D7 0.00080 0.00000 0.00034 -0.00016 0.00018 0.00098 D8 -1.94566 0.00005 0.00122 -0.00016 0.00106 -1.94461 D9 1.94590 -0.00003 -0.00032 -0.00009 -0.00042 1.94548 D10 -0.00086 0.00000 -0.00036 0.00017 -0.00020 -0.00106 D11 1.95338 -0.00001 -0.00059 0.00012 -0.00047 1.95291 D12 -1.95384 -0.00001 -0.00034 0.00015 -0.00019 -1.95403 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.001794 0.001800 YES RMS Displacement 0.000697 0.001200 YES Predicted change in Energy=-1.795253D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.4865 -DE/DX = 0.0 ! ! R2 R(1,4) 2.2754 -DE/DX = 0.0 ! ! R3 R(1,5) 2.0942 -DE/DX = 0.0001 ! ! R4 R(1,6) 2.3042 -DE/DX = 0.0 ! ! R5 R(2,3) 2.4828 -DE/DX = 0.0 ! ! R6 R(2,6) 2.3001 -DE/DX = 0.0001 ! ! R7 R(2,7) 2.093 -DE/DX = 0.0 ! ! R8 R(2,8) 2.093 -DE/DX = 0.0 ! ! A1 A(3,1,4) 110.7602 -DE/DX = 0.0 ! ! A2 A(3,1,5) 109.8872 -DE/DX = 0.0 ! ! A3 A(3,1,6) 90.8708 -DE/DX = 0.0 ! ! A4 A(4,1,5) 121.5614 -DE/DX = -0.0001 ! ! A5 A(4,1,6) 110.0801 -DE/DX = 0.0 ! ! A6 A(5,1,6) 109.3908 -DE/DX = 0.0 ! ! A7 A(3,2,6) 91.0592 -DE/DX = 0.0 ! ! A8 A(3,2,7) 110.232 -DE/DX = 0.0 ! ! A9 A(3,2,8) 110.1744 -DE/DX = 0.0 ! ! A10 A(6,2,7) 109.7431 -DE/DX = -0.0001 ! ! A11 A(6,2,8) 109.6795 -DE/DX = 0.0 ! ! A12 A(7,2,8) 121.68 -DE/DX = 0.0001 ! ! A13 A(1,3,2) 84.7409 -DE/DX = 0.0 ! ! A14 A(1,6,2) 93.329 -DE/DX = -0.0001 ! ! D1 D(4,1,3,2) -111.945 -DE/DX = 0.0 ! ! D2 D(5,1,3,2) 110.9688 -DE/DX = 0.0 ! ! D3 D(6,1,3,2) -0.0457 -DE/DX = 0.0 ! ! D4 D(3,1,6,2) 0.0492 -DE/DX = 0.0 ! ! D5 D(4,1,6,2) 112.5687 -DE/DX = 0.0 ! ! D6 D(5,1,6,2) -111.421 -DE/DX = -0.0001 ! ! D7 D(6,2,3,1) 0.0458 -DE/DX = 0.0 ! ! D8 D(7,2,3,1) -111.4783 -DE/DX = 0.0 ! ! D9 D(8,2,3,1) 111.4917 -DE/DX = 0.0 ! ! D10 D(3,2,6,1) -0.0493 -DE/DX = 0.0 ! ! D11 D(7,2,6,1) 111.9206 -DE/DX = 0.0 ! ! D12 D(8,2,6,1) -111.9468 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.577262 1.755055 -0.218264 2 13 0 -6.823968 1.008406 -0.560149 3 35 0 -5.192916 2.107996 -2.075096 4 35 0 -2.964870 3.741831 0.706583 5 17 0 -2.156531 0.320118 -0.773263 6 17 0 -5.212678 0.757152 1.061950 7 17 0 -7.364134 -0.866852 -1.316594 8 17 0 -8.259446 2.390315 0.080375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.348951 0.000000 3 Br 2.486509 2.482839 0.000000 4 Br 2.275444 4.895801 3.920631 0.000000 5 Cl 2.094169 4.722725 3.756450 3.814639 0.000000 6 Cl 2.304201 2.300129 3.415586 3.753297 3.591523 7 Cl 4.735095 2.092984 3.760217 6.684813 5.368728 8 Cl 4.734510 2.092973 3.758905 5.500116 6.500768 6 7 8 6 Cl 0.000000 7 Cl 3.594945 0.000000 8 Cl 3.593536 3.655440 0.000000 Symmetry turned off by external request. Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 0.5551525 0.2690391 0.2380847 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.59196-101.53756-101.53701-101.53690 -56.16146 Alpha occ. eigenvalues -- -56.16099 -9.52764 -9.47132 -9.47078 -9.47068 Alpha occ. eigenvalues -- -7.28576 -7.28467 -7.28131 -7.23096 -7.23041 Alpha occ. eigenvalues -- -7.23031 -7.22627 -7.22607 -7.22573 -7.22563 Alpha occ. eigenvalues -- -7.22553 -7.22543 -4.25048 -4.24896 -2.80441 Alpha occ. eigenvalues -- -2.80365 -2.80315 -2.80225 -2.80181 -2.80020 Alpha occ. eigenvalues -- -0.90105 -0.84308 -0.83843 -0.83113 -0.82850 Alpha occ. eigenvalues -- -0.77986 -0.50591 -0.49652 -0.44592 -0.43212 Alpha occ. eigenvalues -- -0.42670 -0.40574 -0.39821 -0.39190 -0.38532 Alpha occ. eigenvalues -- -0.36602 -0.35881 -0.35616 -0.35056 -0.34868 Alpha occ. eigenvalues -- -0.34397 -0.33873 -0.32232 -0.31896 Alpha virt. eigenvalues -- -0.06716 -0.05426 -0.03104 0.01300 0.01854 Alpha virt. eigenvalues -- 0.02905 0.02978 0.04926 0.08642 0.11698 Alpha virt. eigenvalues -- 0.13431 0.14709 0.15642 0.17580 0.18225 Alpha virt. eigenvalues -- 0.20599 0.29669 0.32487 0.33234 0.33577 Alpha virt. eigenvalues -- 0.33714 0.34488 0.36726 0.39381 0.39704 Alpha virt. eigenvalues -- 0.43020 0.43561 0.44033 0.46706 0.47136 Alpha virt. eigenvalues -- 0.49449 0.50931 0.51696 0.53553 0.53895 Alpha virt. eigenvalues -- 0.56056 0.57063 0.58874 0.59658 0.60948 Alpha virt. eigenvalues -- 0.61460 0.62795 0.64018 0.64565 0.65279 Alpha virt. eigenvalues -- 0.66657 0.68801 0.74493 0.81033 0.82818 Alpha virt. eigenvalues -- 0.83897 0.85063 0.85187 0.85422 0.85523 Alpha virt. eigenvalues -- 0.85966 0.87235 0.91803 0.92498 0.93948 Alpha virt. eigenvalues -- 0.96240 0.97558 1.00950 1.05254 1.09474 Alpha virt. eigenvalues -- 1.23099 1.24789 1.27611 19.27170 19.58360 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.308181 -0.040985 0.216892 0.443775 0.413479 0.191064 2 Al -0.040985 11.287288 0.220121 -0.002372 -0.004820 0.196905 3 Br 0.216892 0.220121 6.803185 -0.017951 -0.017902 -0.048863 4 Br 0.443775 -0.002372 -0.017951 6.761423 -0.017149 -0.018314 5 Cl 0.413479 -0.004820 -0.017902 -0.017149 16.829392 -0.018504 6 Cl 0.191064 0.196905 -0.048863 -0.018314 -0.018504 16.896986 7 Cl -0.004083 0.418380 -0.017755 -0.000002 0.000043 -0.018312 8 Cl -0.004021 0.417706 -0.017890 0.000020 -0.000002 -0.018465 7 8 1 Al -0.004083 -0.004021 2 Al 0.418380 0.417706 3 Br -0.017755 -0.017890 4 Br -0.000002 0.000020 5 Cl 0.000043 -0.000002 6 Cl -0.018312 -0.018465 7 Cl 16.823060 -0.017354 8 Cl -0.017354 16.823203 Mulliken charges: 1 1 Al 0.475699 2 Al 0.507777 3 Br -0.119837 4 Br -0.149431 5 Cl -0.184538 6 Cl -0.162497 7 Cl -0.183977 8 Cl -0.183197 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.475699 2 Al 0.507777 3 Br -0.119837 4 Br -0.149431 5 Cl -0.184538 6 Cl -0.162497 7 Cl -0.183977 8 Cl -0.183197 Electronic spatial extent (au): = 14695.5926 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0560 Y= -0.1138 Z= -0.0036 Tot= 0.1269 Quadrupole moment (field-independent basis, Debye-Ang): XX= -115.4449 YY= -113.2232 ZZ= -105.2851 XY= -0.0836 XZ= -0.3060 YZ= -4.0050 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.1272 YY= -1.9055 ZZ= 6.0327 XY= -0.0836 XZ= -0.3060 YZ= -4.0050 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1783.4413 YYY= -500.7842 ZZZ= 127.3848 XYY= 579.7474 XXY= -167.1331 XXZ= 47.8528 XZZ= 540.1709 YZZ= -153.5443 YYZ= 34.2660 XYZ= 20.1756 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -21204.1793 YYYY= -2777.3764 ZZZZ= -859.8169 XXXY= 2362.7965 XXXZ= -824.5356 YYYX= 2320.9657 YYYZ= 30.3774 ZZZX= -759.8856 ZZZY= 33.1019 XXYY= -3918.7274 XXZZ= -3367.0937 YYZZ= -584.9220 XXYZ= -101.5015 YYXZ= -223.6178 ZZXY= 709.6031 N-N= 7.908199153523D+02 E-N=-7.165696383943D+03 KE= 2.329887287268D+03 1\1\GINC-CX1-14-33-2\FOpt\RB3LYP\Gen\Al2Br2Cl4\SCAN-USER-1\25-Jan-2014 \0\\# opt b3lyp/gen nosymm geom=connectivity pseudo=read gfinput\\Isom er 2 GEN Optimisation\\0,1\Al,-3.5772621746,1.7550549695,-0.2182642833 \Al,-6.8239683722,1.0084063474,-0.5601492132\Br,-5.1929160741,2.107995 8877,-2.0750957675\Br,-2.9648695234,3.7418308401,0.706582833\Cl,-2.156 5307747,0.3201179341,-0.7732625715\Cl,-5.2126778845,0.7571521714,1.061 9500043\Cl,-7.3641342458,-0.8668517931,-1.3165942513\Cl,-8.2594459508, 2.390314643,0.0803752494\\Version=ES64L-G09RevD.01\HF=-2352.4111081\RM SD=4.174e-09\RMSF=5.510e-05\Dipole=-0.0220216,-0.0447773,-0.0014321\Qu adrupole=-3.0684701,-1.416682,4.485152,-0.0621808,-0.2274845,-2.977619 9\PG=C01 [X(Al2Br2Cl4)]\\@ THE WORLD IS NOT A HAMBURGER - YOU CAN'T HAVE IT YOUR WAY. Job cpu time: 0 days 0 hours 2 minutes 59.3 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Jan 25 17:52:04 2014.