Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/72836/Gau-28607.inp -scrdir=/home/scan-user-1/run/72836/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 28608. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 25-Feb-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3909207.cx1b/rwf ----------------------------------------------------- # opt b3lyp/gen geom=connectivity pseudo=read gfinput ----------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=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//1,2,3,16; 1/14=-1,18=20,19=15/3(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=-5,82=7/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------- Isomer 2 Optimisation --------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: Al 0. 1.61306 0.42046 Al 0. -1.61306 0.42046 Br 0. -2.82658 -1.44954 Br 0. 2.82658 -1.44954 Cl 0. -2.48016 2.32923 Cl 0. 2.48016 2.32923 Cl 1.63372 0. 0.33359 Cl -1.63372 0. 0.33359 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 2.2292 estimate D2E/DX2 ! ! R2 R(1,6) 2.0965 estimate D2E/DX2 ! ! R3 R(1,7) 2.2975 estimate D2E/DX2 ! ! R4 R(1,8) 2.2975 estimate D2E/DX2 ! ! R5 R(2,3) 2.2292 estimate D2E/DX2 ! ! R6 R(2,5) 2.0965 estimate D2E/DX2 ! ! R7 R(2,7) 2.2975 estimate D2E/DX2 ! ! R8 R(2,8) 2.2975 estimate D2E/DX2 ! ! A1 A(4,1,6) 122.5878 estimate D2E/DX2 ! ! A2 A(4,1,7) 110.5164 estimate D2E/DX2 ! ! A3 A(4,1,8) 110.5164 estimate D2E/DX2 ! ! A4 A(6,1,7) 108.9538 estimate D2E/DX2 ! ! A5 A(6,1,8) 108.9538 estimate D2E/DX2 ! ! A6 A(7,1,8) 90.6464 estimate D2E/DX2 ! ! A7 A(3,2,5) 122.5878 estimate D2E/DX2 ! ! A8 A(3,2,7) 110.5164 estimate D2E/DX2 ! ! A9 A(3,2,8) 110.5164 estimate D2E/DX2 ! ! A10 A(5,2,7) 108.9538 estimate D2E/DX2 ! ! A11 A(5,2,8) 108.9538 estimate D2E/DX2 ! ! A12 A(7,2,8) 90.6464 estimate D2E/DX2 ! ! A13 A(1,7,2) 89.1898 estimate D2E/DX2 ! ! A14 A(1,8,2) 89.1898 estimate D2E/DX2 ! ! D1 D(4,1,7,2) -116.5691 estimate D2E/DX2 ! ! D2 D(6,1,7,2) 105.9927 estimate D2E/DX2 ! ! D3 D(8,1,7,2) -4.3309 estimate D2E/DX2 ! ! D4 D(4,1,8,2) 116.5691 estimate D2E/DX2 ! ! D5 D(6,1,8,2) -105.9927 estimate D2E/DX2 ! ! D6 D(7,1,8,2) 4.3309 estimate D2E/DX2 ! ! D7 D(3,2,7,1) 116.5691 estimate D2E/DX2 ! ! D8 D(5,2,7,1) -105.9927 estimate D2E/DX2 ! ! D9 D(8,2,7,1) 4.3309 estimate D2E/DX2 ! ! D10 D(3,2,8,1) -116.5691 estimate D2E/DX2 ! ! D11 D(5,2,8,1) 105.9927 estimate D2E/DX2 ! ! D12 D(7,2,8,1) -4.3309 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 1.613059 0.420455 2 13 0 0.000000 -1.613059 0.420455 3 35 0 0.000000 -2.826576 -1.449537 4 35 0 0.000000 2.826576 -1.449537 5 17 0 0.000000 -2.480162 2.329229 6 17 0 0.000000 2.480162 2.329229 7 17 0 1.633724 0.000000 0.333587 8 17 0 -1.633724 0.000000 0.333587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.226118 0.000000 3 Br 4.817388 2.229236 0.000000 4 Br 2.229236 4.817388 5.653152 0.000000 5 Cl 4.516401 2.096494 3.794611 6.514640 0.000000 6 Cl 2.096494 4.516401 6.514640 3.794611 4.960324 7 Cl 2.297512 2.297512 3.719962 3.719962 3.578106 8 Cl 2.297512 2.297512 3.719962 3.719962 3.578106 6 7 8 6 Cl 0.000000 7 Cl 3.578106 0.000000 8 Cl 3.578106 3.267448 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.613059 0.420455 2 13 0 0.000000 -1.613059 0.420455 3 35 0 0.000000 -2.826576 -1.449537 4 35 0 0.000000 2.826576 -1.449537 5 17 0 0.000000 -2.480162 2.329229 6 17 0 0.000000 2.480162 2.329229 7 17 0 1.633724 0.000000 0.333587 8 17 0 -1.633724 0.000000 0.333587 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5529670 0.2503959 0.1974966 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 **** There are 45 symmetry adapted basis functions of A1 symmetry. There are 17 symmetry adapted basis functions of A2 symmetry. There are 25 symmetry adapted basis functions of B1 symmetry. There are 37 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 831.3009053799 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= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4244. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T NBF= 45 17 25 37 NBsUse= 124 1.00D-06 NBFU= 45 17 25 37 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (B1) (A2) (A1) (B2) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (A2) (A1) (B2) (B2) (B1) (B1) (A1) (A1) (B1) (B2) (A2) (A2) (B2) (B1) (A1) Virtual (A1) (B2) (B1) (B2) (A1) (A2) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A2) (B1) (A2) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B1) (B1) (A1) (A2) (B2) (B1) (A2) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B1) (A2) (B2) (B1) (B2) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B2) The electronic state of the initial guess is 1-A1. 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. Keep R1 ints in memory in canonical form, NReq=37524554. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41504922 A.U. after 12 cycles Convg = 0.5881D-08 -V/T = 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (A1) (B1) (B2) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (A2) (B1) (B2) (A1) Virtual (A1) (B2) (B1) (B2) (A1) (A2) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A2) (A1) (B2) (A2) (B1) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) (A1) (B1) (B1) (A2) (A2) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B1) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.58911-101.58908-101.53438-101.53438 -56.15955 Alpha occ. eigenvalues -- -56.15954 -9.52486 -9.52480 -9.46812 -9.46810 Alpha occ. eigenvalues -- -7.28277 -7.28275 -7.28202 -7.28201 -7.27852 Alpha occ. eigenvalues -- -7.27849 -7.22772 -7.22772 -7.22308 -7.22307 Alpha occ. eigenvalues -- -7.22288 -7.22288 -4.24829 -4.24827 -2.80215 Alpha occ. eigenvalues -- -2.80215 -2.80153 -2.80149 -2.79978 -2.79977 Alpha occ. eigenvalues -- -0.90821 -0.88550 -0.83441 -0.83283 -0.78614 Alpha occ. eigenvalues -- -0.78523 -0.50868 -0.50710 -0.46175 -0.43419 Alpha occ. eigenvalues -- -0.42481 -0.41167 -0.40994 -0.39929 -0.38887 Alpha occ. eigenvalues -- -0.37389 -0.35234 -0.35140 -0.34794 -0.34767 Alpha occ. eigenvalues -- -0.32650 -0.32646 -0.32337 -0.32183 Alpha virt. eigenvalues -- -0.05789 -0.04161 -0.02835 0.01546 0.02097 Alpha virt. eigenvalues -- 0.03090 0.03425 0.05722 0.08505 0.11549 Alpha virt. eigenvalues -- 0.13514 0.14708 0.15300 0.17115 0.18449 Alpha virt. eigenvalues -- 0.19841 0.27996 0.32831 0.33116 0.33800 Alpha virt. eigenvalues -- 0.33978 0.34609 0.36779 0.37596 0.38149 Alpha virt. eigenvalues -- 0.40511 0.43572 0.43635 0.47640 0.47868 Alpha virt. eigenvalues -- 0.50944 0.51247 0.52225 0.54017 0.54314 Alpha virt. eigenvalues -- 0.54669 0.55528 0.55629 0.58583 0.62249 Alpha virt. eigenvalues -- 0.62274 0.63430 0.64458 0.65366 0.65516 Alpha virt. eigenvalues -- 0.67980 0.68992 0.76107 0.80162 0.80812 Alpha virt. eigenvalues -- 0.81776 0.84596 0.84805 0.85867 0.85940 Alpha virt. eigenvalues -- 0.86120 0.86309 0.89932 0.95419 0.95548 Alpha virt. eigenvalues -- 0.97512 0.98125 1.05550 1.07017 1.09472 Alpha virt. eigenvalues -- 1.14653 1.25623 1.26219 19.19252 19.56244 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.291260 -0.043104 -0.002072 0.464512 -0.004486 0.419931 2 Al -0.043104 11.291260 0.464512 -0.002072 0.419931 -0.004486 3 Br -0.002072 0.464512 6.717314 0.000006 -0.017247 -0.000004 4 Br 0.464512 -0.002072 0.000006 6.717314 -0.000004 -0.017247 5 Cl -0.004486 0.419931 -0.017247 -0.000004 16.831048 0.000012 6 Cl 0.419931 -0.004486 -0.000004 -0.017247 0.000012 16.831048 7 Cl 0.199782 0.199782 -0.019236 -0.019236 -0.019401 -0.019401 8 Cl 0.199782 0.199782 -0.019236 -0.019236 -0.019401 -0.019401 7 8 1 Al 0.199782 0.199782 2 Al 0.199782 0.199782 3 Br -0.019236 -0.019236 4 Br -0.019236 -0.019236 5 Cl -0.019401 -0.019401 6 Cl -0.019401 -0.019401 7 Cl 16.886320 -0.048707 8 Cl -0.048707 16.886320 Mulliken atomic charges: 1 1 Al 0.474394 2 Al 0.474394 3 Br -0.124037 4 Br -0.124037 5 Cl -0.190453 6 Cl -0.190453 7 Cl -0.159904 8 Cl -0.159904 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.474394 2 Al 0.474394 3 Br -0.124037 4 Br -0.124037 5 Cl -0.190453 6 Cl -0.190453 7 Cl -0.159904 8 Cl -0.159904 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 2753.2497 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.4008 Tot= 0.4008 Quadrupole moment (field-independent basis, Debye-Ang): XX= -102.8806 YY= -115.6677 ZZ= -114.4997 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.1355 YY= -4.6517 ZZ= -3.4837 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -112.8978 XYY= 0.0000 XXY= 0.0000 XXZ= -31.9466 XZZ= 0.0000 YZZ= 0.0000 YYZ= -37.8958 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -524.4809 YYYY= -3032.5763 ZZZZ= -1396.8454 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -564.4282 XXZZ= -325.6467 YYZZ= -751.7349 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 8.313009053799D+02 E-N=-7.246271838768D+03 KE= 2.329997938518D+03 Symmetry A1 KE= 1.052393147628D+03 Symmetry A2 KE= 1.119231901882D+02 Symmetry B1 KE= 4.820870151266D+02 Symmetry B2 KE= 6.835945855749D+02 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4244. 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000000 -0.006198231 0.011041035 2 13 0.000000000 0.006198231 0.011041035 3 35 0.000000000 -0.007313726 -0.010573601 4 35 0.000000000 0.007313726 -0.010573601 5 17 0.000000000 -0.000512426 -0.000503731 6 17 0.000000000 0.000512426 -0.000503731 7 17 -0.000291752 0.000000000 0.000036297 8 17 0.000291752 0.000000000 0.000036297 ------------------------------------------------------------------- Cartesian Forces: Max 0.011041035 RMS 0.005213899 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012850985 RMS 0.003182586 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 --- 0.00242 0.10113 0.12720 0.12720 0.13526 Eigenvalues --- 0.13539 0.13689 0.13699 0.14753 0.14791 Eigenvalues --- 0.14944 0.15726 0.16059 0.16827 0.18097 Eigenvalues --- 0.25000 0.25530 0.25530 RFO step: Lambda=-2.66085593D-03 EMin= 2.42355301D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04246109 RMS(Int)= 0.00043512 Iteration 2 RMS(Cart)= 0.00068354 RMS(Int)= 0.00008282 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00008282 ClnCor: largest displacement from symmetrization is 2.86D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.21265 0.01285 0.00000 0.09896 0.09896 4.31161 R2 3.96180 -0.00025 0.00000 -0.00096 -0.00096 3.96084 R3 4.34167 0.00047 0.00000 0.00311 0.00311 4.34478 R4 4.34167 0.00047 0.00000 0.00311 0.00311 4.34478 R5 4.21265 0.01285 0.00000 0.09896 0.09896 4.31161 R6 3.96180 -0.00025 0.00000 -0.00096 -0.00096 3.96084 R7 4.34167 0.00047 0.00000 0.00311 0.00311 4.34478 R8 4.34167 0.00047 0.00000 0.00311 0.00311 4.34478 A1 2.13956 -0.00105 0.00000 -0.00523 -0.00523 2.13433 A2 1.92888 0.00045 0.00000 0.00157 0.00161 1.93049 A3 1.92888 0.00045 0.00000 0.00157 0.00161 1.93049 A4 1.90160 0.00073 0.00000 0.00329 0.00332 1.90493 A5 1.90160 0.00073 0.00000 0.00329 0.00332 1.90493 A6 1.58208 -0.00134 0.00000 -0.00391 -0.00411 1.57797 A7 2.13956 -0.00105 0.00000 -0.00523 -0.00523 2.13433 A8 1.92888 0.00045 0.00000 0.00157 0.00161 1.93049 A9 1.92888 0.00045 0.00000 0.00157 0.00161 1.93049 A10 1.90160 0.00073 0.00000 0.00329 0.00332 1.90493 A11 1.90160 0.00073 0.00000 0.00329 0.00332 1.90493 A12 1.58208 -0.00134 0.00000 -0.00391 -0.00411 1.57797 A13 1.55666 0.00135 0.00000 0.00619 0.00594 1.56259 A14 1.55666 0.00135 0.00000 0.00619 0.00594 1.56259 D1 -2.03451 0.00002 0.00000 0.02978 0.02982 -2.00470 D2 1.84992 0.00041 0.00000 0.03265 0.03262 1.88254 D3 -0.07559 0.00003 0.00000 0.03014 0.03014 -0.04545 D4 2.03451 -0.00002 0.00000 -0.02978 -0.02982 2.00470 D5 -1.84992 -0.00041 0.00000 -0.03265 -0.03262 -1.88254 D6 0.07559 -0.00003 0.00000 -0.03014 -0.03014 0.04545 D7 2.03451 -0.00002 0.00000 -0.02978 -0.02982 2.00470 D8 -1.84992 -0.00041 0.00000 -0.03265 -0.03262 -1.88254 D9 0.07559 -0.00003 0.00000 -0.03014 -0.03014 0.04545 D10 -2.03451 0.00002 0.00000 0.02978 0.02982 -2.00470 D11 1.84992 0.00041 0.00000 0.03265 0.03262 1.88254 D12 -0.07559 0.00003 0.00000 0.03014 0.03014 -0.04545 Item Value Threshold Converged? Maximum Force 0.012851 0.000450 NO RMS Force 0.003183 0.000300 NO Maximum Displacement 0.102765 0.001800 NO RMS Displacement 0.042575 0.001200 NO Predicted change in Energy=-1.372218D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.619069 0.434770 2 13 0 0.000000 -1.619069 0.434770 3 35 0 0.000000 -2.822067 -1.503918 4 35 0 0.000000 2.822067 -1.503918 5 17 0 0.000000 -2.534320 2.320368 6 17 0 0.000000 2.534320 2.320368 7 17 0 1.631567 0.000000 0.382514 8 17 0 -1.631567 0.000000 0.382514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.238137 0.000000 3 Br 4.845843 2.281604 0.000000 4 Br 2.281604 4.845843 5.644133 0.000000 5 Cl 4.561372 2.095988 3.835096 6.581492 0.000000 6 Cl 2.095988 4.561372 6.581492 3.835096 5.068640 7 Cl 2.299157 2.299157 3.766258 3.766258 3.583303 8 Cl 2.299157 2.299157 3.766258 3.766258 3.583303 6 7 8 6 Cl 0.000000 7 Cl 3.583303 0.000000 8 Cl 3.583303 3.263134 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.619069 0.447406 2 13 0 0.000000 -1.619069 0.447406 3 35 0 0.000000 -2.822067 -1.491282 4 35 0 0.000000 2.822067 -1.491282 5 17 0 0.000000 -2.534320 2.333003 6 17 0 0.000000 2.534320 2.333003 7 17 0 1.631567 0.000000 0.395150 8 17 0 -1.631567 0.000000 0.395150 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5385593 0.2484842 0.1943849 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 45 symmetry adapted basis functions of A1 symmetry. There are 17 symmetry adapted basis functions of A2 symmetry. There are 25 symmetry adapted basis functions of B1 symmetry. There are 37 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 827.2429551502 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= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4228. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T NBF= 45 17 25 37 NBsUse= 124 1.00D-06 NBFU= 45 17 25 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (A1) (B1) (B2) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (A2) (B1) (B2) (A1) Virtual (A1) (B2) (B1) (B2) (A1) (A2) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A2) (A1) (B2) (A2) (B1) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) (A1) (B1) (B1) (A2) (A2) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B1) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B2) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=37524554. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41616388 A.U. after 10 cycles Convg = 0.8340D-08 -V/T = 2.0097 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4228. 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000000 0.000704936 -0.000463259 2 13 0.000000000 -0.000704936 -0.000463259 3 35 0.000000000 0.000922647 0.001785506 4 35 0.000000000 -0.000922647 0.001785506 5 17 0.000000000 -0.000377170 -0.000866515 6 17 0.000000000 0.000377170 -0.000866515 7 17 -0.000616953 0.000000000 -0.000455733 8 17 0.000616953 0.000000000 -0.000455733 ------------------------------------------------------------------- Cartesian Forces: Max 0.001785506 RMS 0.000720664 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002003627 RMS 0.000688573 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= -1.11D-03 DEPred=-1.37D-03 R= 8.12D-01 SS= 1.41D+00 RLast= 1.77D-01 DXNew= 5.0454D-01 5.3064D-01 Trust test= 8.12D-01 RLast= 1.77D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00234 0.10142 0.12720 0.13502 0.13506 Eigenvalues --- 0.13652 0.13656 0.14156 0.14766 0.14803 Eigenvalues --- 0.14930 0.15725 0.16119 0.17607 0.18104 Eigenvalues --- 0.24790 0.25530 0.25571 RFO step: Lambda=-6.22482463D-05 EMin= 2.33733667D-03 Quartic linear search produced a step of -0.12081. Iteration 1 RMS(Cart)= 0.03015077 RMS(Int)= 0.00029426 Iteration 2 RMS(Cart)= 0.00032533 RMS(Int)= 0.00003394 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003394 ClnCor: largest displacement from symmetrization is 1.54D-12 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.31161 -0.00200 -0.01196 -0.00071 -0.01267 4.29894 R2 3.96084 -0.00061 0.00012 -0.00225 -0.00213 3.95871 R3 4.34478 -0.00016 -0.00038 -0.00052 -0.00090 4.34388 R4 4.34478 -0.00016 -0.00038 -0.00052 -0.00090 4.34388 R5 4.31161 -0.00200 -0.01196 -0.00071 -0.01267 4.29894 R6 3.96084 -0.00061 0.00012 -0.00225 -0.00213 3.95871 R7 4.34478 -0.00016 -0.00038 -0.00052 -0.00090 4.34388 R8 4.34478 -0.00016 -0.00038 -0.00052 -0.00090 4.34388 A1 2.13433 -0.00086 0.00063 -0.00479 -0.00416 2.13017 A2 1.93049 -0.00009 -0.00019 -0.00071 -0.00089 1.92960 A3 1.93049 -0.00009 -0.00019 -0.00071 -0.00089 1.92960 A4 1.90493 0.00086 -0.00040 0.00451 0.00412 1.90905 A5 1.90493 0.00086 -0.00040 0.00451 0.00412 1.90905 A6 1.57797 -0.00056 0.00050 -0.00172 -0.00131 1.57666 A7 2.13433 -0.00086 0.00063 -0.00479 -0.00416 2.13017 A8 1.93049 -0.00009 -0.00019 -0.00071 -0.00089 1.92960 A9 1.93049 -0.00009 -0.00019 -0.00071 -0.00089 1.92960 A10 1.90493 0.00086 -0.00040 0.00451 0.00412 1.90905 A11 1.90493 0.00086 -0.00040 0.00451 0.00412 1.90905 A12 1.57797 -0.00056 0.00050 -0.00172 -0.00131 1.57666 A13 1.56259 0.00055 -0.00072 0.00289 0.00207 1.56466 A14 1.56259 0.00055 -0.00072 0.00289 0.00207 1.56466 D1 -2.00470 0.00004 -0.00360 0.02735 0.02376 -1.98094 D2 1.88254 0.00053 -0.00394 0.03055 0.02660 1.90914 D3 -0.04545 -0.00030 -0.00364 0.02576 0.02212 -0.02333 D4 2.00470 -0.00004 0.00360 -0.02735 -0.02376 1.98094 D5 -1.88254 -0.00053 0.00394 -0.03055 -0.02660 -1.90914 D6 0.04545 0.00030 0.00364 -0.02576 -0.02212 0.02333 D7 2.00470 -0.00004 0.00360 -0.02735 -0.02376 1.98094 D8 -1.88254 -0.00053 0.00394 -0.03055 -0.02660 -1.90914 D9 0.04545 0.00030 0.00364 -0.02576 -0.02212 0.02333 D10 -2.00470 0.00004 -0.00360 0.02735 0.02376 -1.98094 D11 1.88254 0.00053 -0.00394 0.03055 0.02660 1.90914 D12 -0.04545 -0.00030 -0.00364 0.02576 0.02212 -0.02333 Item Value Threshold Converged? Maximum Force 0.002004 0.000450 NO RMS Force 0.000689 0.000300 NO Maximum Displacement 0.078201 0.001800 NO RMS Displacement 0.030099 0.001200 NO Predicted change in Energy=-6.005726D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.620419 0.437454 2 13 0 0.000000 -1.620419 0.437454 3 35 0 0.000000 -2.785955 -1.516181 4 35 0 0.000000 2.785955 -1.516181 5 17 0 0.000000 -2.575702 2.301824 6 17 0 0.000000 2.575702 2.301824 7 17 0 1.630171 0.000000 0.410638 8 17 0 -1.630171 0.000000 0.410638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.240839 0.000000 3 Br 4.820044 2.274899 0.000000 4 Br 2.274899 4.820044 5.571911 0.000000 5 Cl 4.591656 2.094860 3.823790 6.582137 0.000000 6 Cl 2.094860 4.591656 6.582137 3.823790 5.151404 7 Cl 2.298681 2.298681 3.759207 3.759207 3.587239 8 Cl 2.298681 2.298681 3.759207 3.759207 3.587239 6 7 8 6 Cl 0.000000 7 Cl 3.587239 0.000000 8 Cl 3.587239 3.260342 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.620419 0.452912 2 13 0 0.000000 -1.620419 0.452912 3 35 0 0.000000 -2.785955 -1.500723 4 35 0 0.000000 2.785955 -1.500723 5 17 0 0.000000 -2.575702 2.317282 6 17 0 0.000000 2.575702 2.317282 7 17 0 1.630171 0.000000 0.426097 8 17 0 -1.630171 0.000000 0.426097 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5379534 0.2506106 0.1955555 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 45 symmetry adapted basis functions of A1 symmetry. There are 17 symmetry adapted basis functions of A2 symmetry. There are 25 symmetry adapted basis functions of B1 symmetry. There are 37 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 826.8629955635 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= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T NBF= 45 17 25 37 NBsUse= 124 1.00D-06 NBFU= 45 17 25 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (A1) (B1) (B2) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (A2) (B2) (A1) Virtual (A1) (B2) (B1) (B2) (A1) (A2) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) (A1) (B1) (B1) (A2) (A2) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B1) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B2) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=37524554. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41623953 A.U. after 10 cycles Convg = 0.7807D-08 -V/T = 2.0097 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000000 -0.000114145 0.000489479 2 13 0.000000000 0.000114145 0.000489479 3 35 0.000000000 -0.000014976 0.000239278 4 35 0.000000000 0.000014976 0.000239278 5 17 0.000000000 -0.000305756 -0.000420166 6 17 0.000000000 0.000305756 -0.000420166 7 17 -0.000366934 0.000000000 -0.000308591 8 17 0.000366934 0.000000000 -0.000308591 ------------------------------------------------------------------- Cartesian Forces: Max 0.000489479 RMS 0.000259806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000589929 RMS 0.000314805 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 Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -7.56D-05 DEPred=-6.01D-05 R= 1.26D+00 SS= 1.41D+00 RLast= 8.66D-02 DXNew= 8.4853D-01 2.5974D-01 Trust test= 1.26D+00 RLast= 8.66D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00236 0.10144 0.11051 0.12720 0.13512 Eigenvalues --- 0.13513 0.13634 0.13635 0.14730 0.14756 Eigenvalues --- 0.14918 0.15725 0.15792 0.16221 0.18105 Eigenvalues --- 0.22833 0.25530 0.25615 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.00960338D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.51550 -0.51550 Iteration 1 RMS(Cart)= 0.02647685 RMS(Int)= 0.00024159 Iteration 2 RMS(Cart)= 0.00025724 RMS(Int)= 0.00005153 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005153 ClnCor: largest displacement from symmetrization is 1.87D-12 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.29894 -0.00020 -0.00653 0.00406 -0.00247 4.29646 R2 3.95871 -0.00023 -0.00110 -0.00066 -0.00176 3.95695 R3 4.34388 -0.00006 -0.00046 -0.00020 -0.00066 4.34322 R4 4.34388 -0.00006 -0.00046 -0.00020 -0.00066 4.34322 R5 4.29894 -0.00020 -0.00653 0.00406 -0.00247 4.29646 R6 3.95871 -0.00023 -0.00110 -0.00066 -0.00176 3.95695 R7 4.34388 -0.00006 -0.00046 -0.00020 -0.00066 4.34322 R8 4.34388 -0.00006 -0.00046 -0.00020 -0.00066 4.34322 A1 2.13017 -0.00059 -0.00214 -0.00352 -0.00566 2.12451 A2 1.92960 -0.00002 -0.00046 -0.00035 -0.00078 1.92882 A3 1.92960 -0.00002 -0.00046 -0.00035 -0.00078 1.92882 A4 1.90905 0.00056 0.00213 0.00322 0.00537 1.91442 A5 1.90905 0.00056 0.00213 0.00322 0.00537 1.91442 A6 1.57666 -0.00041 -0.00067 -0.00151 -0.00231 1.57435 A7 2.13017 -0.00059 -0.00214 -0.00352 -0.00566 2.12451 A8 1.92960 -0.00002 -0.00046 -0.00035 -0.00078 1.92882 A9 1.92960 -0.00002 -0.00046 -0.00035 -0.00078 1.92882 A10 1.90905 0.00056 0.00213 0.00322 0.00537 1.91442 A11 1.90905 0.00056 0.00213 0.00322 0.00537 1.91442 A12 1.57666 -0.00041 -0.00067 -0.00151 -0.00231 1.57435 A13 1.56466 0.00040 0.00107 0.00166 0.00257 1.56723 A14 1.56466 0.00040 0.00107 0.00166 0.00257 1.56723 D1 -1.98094 -0.00001 0.01225 0.00764 0.01990 -1.96104 D2 1.90914 0.00032 0.01371 0.00992 0.02362 1.93276 D3 -0.02333 -0.00020 0.01140 0.00659 0.01800 -0.00533 D4 1.98094 0.00001 -0.01225 -0.00764 -0.01990 1.96104 D5 -1.90914 -0.00032 -0.01371 -0.00992 -0.02362 -1.93276 D6 0.02333 0.00020 -0.01140 -0.00659 -0.01800 0.00533 D7 1.98094 0.00001 -0.01225 -0.00764 -0.01990 1.96104 D8 -1.90914 -0.00032 -0.01371 -0.00992 -0.02362 -1.93276 D9 0.02333 0.00020 -0.01140 -0.00659 -0.01800 0.00533 D10 -1.98094 -0.00001 0.01225 0.00764 0.01990 -1.96104 D11 1.90914 0.00032 0.01371 0.00992 0.02362 1.93276 D12 -0.02333 -0.00020 0.01140 0.00659 0.01800 -0.00533 Item Value Threshold Converged? Maximum Force 0.000590 0.000450 NO RMS Force 0.000315 0.000300 NO Maximum Displacement 0.073770 0.001800 NO RMS Displacement 0.026435 0.001200 NO Predicted change in Energy=-1.973414D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.622265 0.441357 2 13 0 0.000000 -1.622265 0.441357 3 35 0 0.000000 -2.758441 -1.527988 4 35 0 0.000000 2.758441 -1.527988 5 17 0 0.000000 -2.614739 2.285138 6 17 0 0.000000 2.614739 2.285138 7 17 0 1.628049 0.000000 0.435227 8 17 0 -1.628049 0.000000 0.435227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.244529 0.000000 3 Br 4.803009 2.273591 0.000000 4 Br 2.273591 4.803009 5.516881 0.000000 5 Cl 4.620793 2.093927 3.815832 6.588702 0.000000 6 Cl 2.093927 4.620793 6.588702 3.815832 5.229479 7 Cl 2.298331 2.298331 3.756827 3.756827 3.592990 8 Cl 2.298331 2.298331 3.756827 3.756827 3.592990 6 7 8 6 Cl 0.000000 7 Cl 3.592990 0.000000 8 Cl 3.592990 3.256099 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.622265 0.459598 2 13 0 0.000000 -1.622265 0.459598 3 35 0 0.000000 -2.758441 -1.509747 4 35 0 0.000000 2.758441 -1.509747 5 17 0 0.000000 -2.614739 2.303378 6 17 0 0.000000 2.614739 2.303378 7 17 0 1.628049 0.000000 0.453467 8 17 0 -1.628049 0.000000 0.453467 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5372043 0.2518681 0.1961468 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 45 symmetry adapted basis functions of A1 symmetry. There are 17 symmetry adapted basis functions of A2 symmetry. There are 25 symmetry adapted basis functions of B1 symmetry. There are 37 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 826.1698174283 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= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T NBF= 45 17 25 37 NBsUse= 124 1.00D-06 NBFU= 45 17 25 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (A1) (B1) (B2) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (A2) (B2) (A1) Virtual (A1) (B2) (B1) (B2) (A1) (A2) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) (A1) (B1) (B1) (A2) (A2) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B2) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=37524554. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41626317 A.U. after 9 cycles Convg = 0.8678D-08 -V/T = 2.0097 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000000 -0.000255604 0.000361895 2 13 0.000000000 0.000255604 0.000361895 3 35 0.000000000 -0.000180481 -0.000161356 4 35 0.000000000 0.000180481 -0.000161356 5 17 0.000000000 -0.000156389 -0.000069328 6 17 0.000000000 0.000156389 -0.000069328 7 17 -0.000100634 0.000000000 -0.000131210 8 17 0.000100634 0.000000000 -0.000131210 ------------------------------------------------------------------- Cartesian Forces: Max 0.000361895 RMS 0.000161120 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000243036 RMS 0.000124566 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 Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.36D-05 DEPred=-1.97D-05 R= 1.20D+00 SS= 1.41D+00 RLast= 7.31D-02 DXNew= 8.4853D-01 2.1917D-01 Trust test= 1.20D+00 RLast= 7.31D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00268 0.08174 0.10147 0.12720 0.13512 Eigenvalues --- 0.13512 0.13598 0.13598 0.14621 0.14753 Eigenvalues --- 0.14872 0.14905 0.15729 0.16351 0.18107 Eigenvalues --- 0.22192 0.25530 0.25704 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.69367597D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.59575 -0.88580 0.29005 Iteration 1 RMS(Cart)= 0.00324942 RMS(Int)= 0.00001689 Iteration 2 RMS(Cart)= 0.00000440 RMS(Int)= 0.00001622 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001622 ClnCor: largest displacement from symmetrization is 3.70D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.29646 0.00023 0.00220 -0.00035 0.00185 4.29831 R2 3.95695 0.00001 -0.00043 0.00007 -0.00036 3.95659 R3 4.34322 -0.00001 -0.00013 -0.00008 -0.00021 4.34300 R4 4.34322 -0.00001 -0.00013 -0.00008 -0.00021 4.34300 R5 4.29646 0.00023 0.00220 -0.00035 0.00185 4.29831 R6 3.95695 0.00001 -0.00043 0.00007 -0.00036 3.95659 R7 4.34322 -0.00001 -0.00013 -0.00008 -0.00021 4.34300 R8 4.34322 -0.00001 -0.00013 -0.00008 -0.00021 4.34300 A1 2.12451 -0.00024 -0.00217 -0.00093 -0.00310 2.12141 A2 1.92882 0.00001 -0.00021 -0.00002 -0.00023 1.92858 A3 1.92882 0.00001 -0.00021 -0.00002 -0.00023 1.92858 A4 1.91442 0.00020 0.00200 0.00066 0.00266 1.91708 A5 1.91442 0.00020 0.00200 0.00066 0.00266 1.91708 A6 1.57435 -0.00013 -0.00100 -0.00009 -0.00105 1.57330 A7 2.12451 -0.00024 -0.00217 -0.00093 -0.00310 2.12141 A8 1.92882 0.00001 -0.00021 -0.00002 -0.00023 1.92858 A9 1.92882 0.00001 -0.00021 -0.00002 -0.00023 1.92858 A10 1.91442 0.00020 0.00200 0.00066 0.00266 1.91708 A11 1.91442 0.00020 0.00200 0.00066 0.00266 1.91708 A12 1.57435 -0.00013 -0.00100 -0.00009 -0.00105 1.57330 A13 1.56723 0.00013 0.00093 0.00007 0.00105 1.56828 A14 1.56723 0.00013 0.00093 0.00007 0.00105 1.56828 D1 -1.96104 -0.00004 0.00497 -0.00514 -0.00018 -1.96122 D2 1.93276 0.00011 0.00635 -0.00443 0.00193 1.93469 D3 -0.00533 -0.00008 0.00431 -0.00520 -0.00089 -0.00623 D4 1.96104 0.00004 -0.00497 0.00514 0.00018 1.96122 D5 -1.93276 -0.00011 -0.00635 0.00443 -0.00193 -1.93469 D6 0.00533 0.00008 -0.00431 0.00520 0.00089 0.00623 D7 1.96104 0.00004 -0.00497 0.00514 0.00018 1.96122 D8 -1.93276 -0.00011 -0.00635 0.00443 -0.00193 -1.93469 D9 0.00533 0.00008 -0.00431 0.00520 0.00089 0.00623 D10 -1.96104 -0.00004 0.00497 -0.00514 -0.00018 -1.96122 D11 1.93276 0.00011 0.00635 -0.00443 0.00193 1.93469 D12 -0.00533 -0.00008 0.00431 -0.00520 -0.00089 -0.00623 Item Value Threshold Converged? Maximum Force 0.000243 0.000450 YES RMS Force 0.000125 0.000300 YES Maximum Displacement 0.012163 0.001800 NO RMS Displacement 0.003248 0.001200 NO Predicted change in Energy=-2.752800D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.623037 0.442653 2 13 0 0.000000 -1.623037 0.442653 3 35 0 0.000000 -2.759648 -1.527571 4 35 0 0.000000 2.759648 -1.527571 5 17 0 0.000000 -2.621176 2.283154 6 17 0 0.000000 2.621176 2.283154 7 17 0 1.627116 0.000000 0.435499 8 17 0 -1.627116 0.000000 0.435499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.246073 0.000000 3 Br 4.805175 2.274570 0.000000 4 Br 2.274570 4.805175 5.519296 0.000000 5 Cl 4.626098 2.093735 3.813240 6.593549 0.000000 6 Cl 2.093735 4.626098 6.593549 3.813240 5.242351 7 Cl 2.298218 2.298218 3.757234 3.757234 3.596095 8 Cl 2.298218 2.298218 3.757234 3.757234 3.596095 6 7 8 6 Cl 0.000000 7 Cl 3.596095 0.000000 8 Cl 3.596095 3.254232 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.623037 0.460865 2 13 0 0.000000 -1.623037 0.460865 3 35 0 0.000000 -2.759648 -1.509359 4 35 0 0.000000 2.759648 -1.509359 5 17 0 0.000000 -2.621176 2.301366 6 17 0 0.000000 2.621176 2.301366 7 17 0 1.627116 0.000000 0.453711 8 17 0 -1.627116 0.000000 0.453711 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5377567 0.2514506 0.1959347 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 45 symmetry adapted basis functions of A1 symmetry. There are 17 symmetry adapted basis functions of A2 symmetry. There are 25 symmetry adapted basis functions of B1 symmetry. There are 37 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 825.8989056137 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= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T NBF= 45 17 25 37 NBsUse= 124 1.00D-06 NBFU= 45 17 25 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (A1) (B1) (B2) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (A2) (B2) (A1) Virtual (A1) (B2) (B1) (B2) (A1) (A2) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) (A1) (B1) (A2) (B1) (A2) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B2) 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. Keep R1 ints in memory in canonical form, NReq=37524554. SCF Done: E(RB3LYP) = -2352.41626662 A.U. after 7 cycles Convg = 0.4334D-08 -V/T = 2.0097 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000000 -0.000088173 -0.000010324 2 13 0.000000000 0.000088173 -0.000010324 3 35 0.000000000 -0.000030905 0.000003713 4 35 0.000000000 0.000030905 0.000003713 5 17 0.000000000 -0.000042670 0.000017668 6 17 0.000000000 0.000042670 0.000017668 7 17 -0.000008584 0.000000000 -0.000011058 8 17 0.000008584 0.000000000 -0.000011058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000088173 RMS 0.000030522 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000057266 RMS 0.000022478 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 Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.45D-06 DEPred=-2.75D-06 R= 1.25D+00 SS= 1.41D+00 RLast= 8.81D-03 DXNew= 8.4853D-01 2.6444D-02 Trust test= 1.25D+00 RLast= 8.81D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00290 0.06553 0.10145 0.12720 0.13513 Eigenvalues --- 0.13513 0.13581 0.13581 0.14553 0.14753 Eigenvalues --- 0.14835 0.14900 0.15731 0.16480 0.18107 Eigenvalues --- 0.22400 0.25530 0.25543 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-5.75779390D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.46544 -0.70423 0.34394 -0.10515 Iteration 1 RMS(Cart)= 0.00235697 RMS(Int)= 0.00000630 Iteration 2 RMS(Cart)= 0.00000210 RMS(Int)= 0.00000602 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000602 ClnCor: largest displacement from symmetrization is 7.38D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.29831 0.00001 0.00012 0.00000 0.00012 4.29843 R2 3.95659 0.00004 0.00003 0.00011 0.00013 3.95672 R3 4.34300 -0.00001 -0.00004 -0.00007 -0.00010 4.34290 R4 4.34300 -0.00001 -0.00004 -0.00007 -0.00010 4.34290 R5 4.29831 0.00001 0.00012 0.00000 0.00012 4.29843 R6 3.95659 0.00004 0.00003 0.00011 0.00013 3.95672 R7 4.34300 -0.00001 -0.00004 -0.00007 -0.00010 4.34290 R8 4.34300 -0.00001 -0.00004 -0.00007 -0.00010 4.34290 A1 2.12141 -0.00006 -0.00053 -0.00018 -0.00071 2.12070 A2 1.92858 0.00002 -0.00001 0.00012 0.00011 1.92869 A3 1.92858 0.00002 -0.00001 0.00012 0.00011 1.92869 A4 1.91708 0.00002 0.00039 -0.00003 0.00036 1.91744 A5 1.91708 0.00002 0.00039 -0.00003 0.00036 1.91744 A6 1.57330 0.00000 -0.00008 0.00008 -0.00001 1.57328 A7 2.12141 -0.00006 -0.00053 -0.00018 -0.00071 2.12070 A8 1.92858 0.00002 -0.00001 0.00012 0.00011 1.92869 A9 1.92858 0.00002 -0.00001 0.00012 0.00011 1.92869 A10 1.91708 0.00002 0.00039 -0.00003 0.00036 1.91744 A11 1.91708 0.00002 0.00039 -0.00003 0.00036 1.91744 A12 1.57330 0.00000 -0.00008 0.00008 -0.00001 1.57328 A13 1.56828 0.00000 0.00009 -0.00007 0.00000 1.56827 A14 1.56828 0.00000 0.00009 -0.00007 0.00000 1.56827 D1 -1.96122 -0.00003 -0.00234 -0.00001 -0.00234 -1.96356 D2 1.93469 0.00002 -0.00194 0.00016 -0.00178 1.93291 D3 -0.00623 -0.00001 -0.00239 0.00017 -0.00222 -0.00844 D4 1.96122 0.00003 0.00234 0.00001 0.00234 1.96356 D5 -1.93469 -0.00002 0.00194 -0.00016 0.00178 -1.93291 D6 0.00623 0.00001 0.00239 -0.00017 0.00222 0.00844 D7 1.96122 0.00003 0.00234 0.00001 0.00234 1.96356 D8 -1.93469 -0.00002 0.00194 -0.00016 0.00178 -1.93291 D9 0.00623 0.00001 0.00239 -0.00017 0.00222 0.00844 D10 -1.96122 -0.00003 -0.00234 -0.00001 -0.00234 -1.96356 D11 1.93469 0.00002 -0.00194 0.00016 -0.00178 1.93291 D12 -0.00623 -0.00001 -0.00239 0.00017 -0.00222 -0.00844 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.006423 0.001800 NO RMS Displacement 0.002357 0.001200 NO Predicted change in Energy=-1.202933D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.622996 0.442539 2 13 0 0.000000 -1.622996 0.442539 3 35 0 0.000000 -2.763047 -1.525768 4 35 0 0.000000 2.763047 -1.525768 5 17 0 0.000000 -2.619280 2.284125 6 17 0 0.000000 2.619280 2.284125 7 17 0 1.627066 0.000000 0.432837 8 17 0 -1.627066 0.000000 0.432837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245993 0.000000 3 Br 4.807454 2.274631 0.000000 4 Br 2.274631 4.807454 5.526094 0.000000 5 Cl 4.624754 2.093805 3.812604 6.594295 0.000000 6 Cl 2.093805 4.624754 6.594295 3.812604 5.238561 7 Cl 2.298163 2.298163 3.757380 3.757380 3.596559 8 Cl 2.298163 2.298163 3.757380 3.757380 3.596559 6 7 8 6 Cl 0.000000 7 Cl 3.596559 0.000000 8 Cl 3.596559 3.254131 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.622996 0.460350 2 13 0 0.000000 -1.622996 0.460350 3 35 0 0.000000 -2.763047 -1.507957 4 35 0 0.000000 2.763047 -1.507957 5 17 0 0.000000 -2.619280 2.301936 6 17 0 0.000000 2.619280 2.301936 7 17 0 1.627066 0.000000 0.450648 8 17 0 -1.627066 0.000000 0.450648 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5381650 0.2511695 0.1958163 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 45 symmetry adapted basis functions of A1 symmetry. There are 17 symmetry adapted basis functions of A2 symmetry. There are 25 symmetry adapted basis functions of B1 symmetry. There are 37 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 825.9002542456 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= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T NBF= 45 17 25 37 NBsUse= 124 1.00D-06 NBFU= 45 17 25 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (A1) (B1) (B2) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (A2) (B2) (A1) Virtual (A1) (B2) (B1) (B2) (A1) (A2) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) (A1) (B1) (A2) (B1) (A2) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B2) 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. Keep R1 ints in memory in canonical form, NReq=37524554. SCF Done: E(RB3LYP) = -2352.41626679 A.U. after 6 cycles Convg = 0.7323D-08 -V/T = 2.0097 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000000 -0.000033352 -0.000025409 2 13 0.000000000 0.000033352 -0.000025409 3 35 0.000000000 -0.000010922 0.000004516 4 35 0.000000000 0.000010922 0.000004516 5 17 0.000000000 -0.000008713 0.000008954 6 17 0.000000000 0.000008713 0.000008954 7 17 -0.000004089 0.000000000 0.000011938 8 17 0.000004089 0.000000000 0.000011938 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033352 RMS 0.000013580 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000015245 RMS 0.000008846 Search for a local minimum. Step number 6 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.75D-07 DEPred=-1.20D-07 R= 1.46D+00 Trust test= 1.46D+00 RLast= 7.49D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00237 0.06338 0.10142 0.12720 0.13514 Eigenvalues --- 0.13515 0.13582 0.13582 0.14549 0.14753 Eigenvalues --- 0.14898 0.14933 0.15204 0.15731 0.18106 Eigenvalues --- 0.22272 0.24948 0.25530 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-7.19511348D-09. DidBck=F Rises=F RFO-DIIS coefs: 2.29871 -1.88704 0.89012 -0.43757 0.13579 Iteration 1 RMS(Cart)= 0.00022903 RMS(Int)= 0.00000797 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000797 ClnCor: largest displacement from symmetrization is 3.57D-12 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.29843 0.00000 0.00004 0.00000 0.00004 4.29847 R2 3.95672 0.00001 0.00014 -0.00004 0.00011 3.95683 R3 4.34290 -0.00001 -0.00009 -0.00002 -0.00010 4.34280 R4 4.34290 -0.00001 -0.00009 -0.00002 -0.00010 4.34280 R5 4.29843 0.00000 0.00004 0.00000 0.00004 4.29847 R6 3.95672 0.00001 0.00014 -0.00004 0.00011 3.95683 R7 4.34290 -0.00001 -0.00009 -0.00002 -0.00010 4.34280 R8 4.34290 -0.00001 -0.00009 -0.00002 -0.00010 4.34280 A1 2.12070 -0.00002 -0.00024 -0.00001 -0.00025 2.12045 A2 1.92869 0.00001 0.00016 0.00003 0.00018 1.92887 A3 1.92869 0.00001 0.00016 0.00003 0.00018 1.92887 A4 1.91744 -0.00001 -0.00004 -0.00001 -0.00005 1.91739 A5 1.91744 -0.00001 -0.00004 -0.00001 -0.00005 1.91739 A6 1.57328 0.00001 0.00008 -0.00002 0.00008 1.57337 A7 2.12070 -0.00002 -0.00024 -0.00001 -0.00025 2.12045 A8 1.92869 0.00001 0.00016 0.00003 0.00018 1.92887 A9 1.92869 0.00001 0.00016 0.00003 0.00018 1.92887 A10 1.91744 -0.00001 -0.00004 -0.00001 -0.00005 1.91739 A11 1.91744 -0.00001 -0.00004 -0.00001 -0.00005 1.91739 A12 1.57328 0.00001 0.00008 -0.00002 0.00008 1.57337 A13 1.56827 -0.00001 -0.00012 0.00002 -0.00008 1.56819 A14 1.56827 -0.00001 -0.00012 0.00002 -0.00008 1.56819 D1 -1.96356 -0.00001 -0.00016 -0.00004 -0.00020 -1.96377 D2 1.93291 0.00000 0.00006 -0.00004 0.00003 1.93294 D3 -0.00844 0.00001 0.00007 -0.00002 0.00006 -0.00839 D4 1.96356 0.00001 0.00016 0.00004 0.00020 1.96377 D5 -1.93291 0.00000 -0.00006 0.00004 -0.00003 -1.93294 D6 0.00844 -0.00001 -0.00007 0.00002 -0.00006 0.00839 D7 1.96356 0.00001 0.00016 0.00004 0.00020 1.96377 D8 -1.93291 0.00000 -0.00006 0.00004 -0.00003 -1.93294 D9 0.00844 -0.00001 -0.00007 0.00002 -0.00006 0.00839 D10 -1.96356 -0.00001 -0.00016 -0.00004 -0.00020 -1.96377 D11 1.93291 0.00000 0.00006 -0.00004 0.00003 1.93294 D12 -0.00844 0.00001 0.00007 -0.00002 0.00006 -0.00839 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000801 0.001800 YES RMS Displacement 0.000229 0.001200 YES Predicted change in Energy=-1.970782D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 2.2746 -DE/DX = 0.0 ! ! R2 R(1,6) 2.0938 -DE/DX = 0.0 ! ! R3 R(1,7) 2.2982 -DE/DX = 0.0 ! ! R4 R(1,8) 2.2982 -DE/DX = 0.0 ! ! R5 R(2,3) 2.2746 -DE/DX = 0.0 ! ! R6 R(2,5) 2.0938 -DE/DX = 0.0 ! ! R7 R(2,7) 2.2982 -DE/DX = 0.0 ! ! R8 R(2,8) 2.2982 -DE/DX = 0.0 ! ! A1 A(4,1,6) 121.5074 -DE/DX = 0.0 ! ! A2 A(4,1,7) 110.5059 -DE/DX = 0.0 ! ! A3 A(4,1,8) 110.5059 -DE/DX = 0.0 ! ! A4 A(6,1,7) 109.8615 -DE/DX = 0.0 ! ! A5 A(6,1,8) 109.8615 -DE/DX = 0.0 ! ! A6 A(7,1,8) 90.1425 -DE/DX = 0.0 ! ! A7 A(3,2,5) 121.5074 -DE/DX = 0.0 ! ! A8 A(3,2,7) 110.5059 -DE/DX = 0.0 ! ! A9 A(3,2,8) 110.5059 -DE/DX = 0.0 ! ! A10 A(5,2,7) 109.8615 -DE/DX = 0.0 ! ! A11 A(5,2,8) 109.8615 -DE/DX = 0.0 ! ! A12 A(7,2,8) 90.1425 -DE/DX = 0.0 ! ! A13 A(1,7,2) 89.8555 -DE/DX = 0.0 ! ! A14 A(1,8,2) 89.8555 -DE/DX = 0.0 ! ! D1 D(4,1,7,2) -112.5039 -DE/DX = 0.0 ! ! D2 D(6,1,7,2) 110.7476 -DE/DX = 0.0 ! ! D3 D(8,1,7,2) -0.4838 -DE/DX = 0.0 ! ! D4 D(4,1,8,2) 112.5039 -DE/DX = 0.0 ! ! D5 D(6,1,8,2) -110.7476 -DE/DX = 0.0 ! ! D6 D(7,1,8,2) 0.4838 -DE/DX = 0.0 ! ! D7 D(3,2,7,1) 112.5039 -DE/DX = 0.0 ! ! D8 D(5,2,7,1) -110.7476 -DE/DX = 0.0 ! ! D9 D(8,2,7,1) 0.4838 -DE/DX = 0.0 ! ! D10 D(3,2,8,1) -112.5039 -DE/DX = 0.0 ! ! D11 D(5,2,8,1) 110.7476 -DE/DX = 0.0 ! ! D12 D(7,2,8,1) -0.4838 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.622996 0.442539 2 13 0 0.000000 -1.622996 0.442539 3 35 0 0.000000 -2.763047 -1.525768 4 35 0 0.000000 2.763047 -1.525768 5 17 0 0.000000 -2.619280 2.284125 6 17 0 0.000000 2.619280 2.284125 7 17 0 1.627066 0.000000 0.432837 8 17 0 -1.627066 0.000000 0.432837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245993 0.000000 3 Br 4.807454 2.274631 0.000000 4 Br 2.274631 4.807454 5.526094 0.000000 5 Cl 4.624754 2.093805 3.812604 6.594295 0.000000 6 Cl 2.093805 4.624754 6.594295 3.812604 5.238561 7 Cl 2.298163 2.298163 3.757380 3.757380 3.596559 8 Cl 2.298163 2.298163 3.757380 3.757380 3.596559 6 7 8 6 Cl 0.000000 7 Cl 3.596559 0.000000 8 Cl 3.596559 3.254131 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.622996 0.460350 2 13 0 0.000000 -1.622996 0.460350 3 35 0 0.000000 -2.763047 -1.507957 4 35 0 0.000000 2.763047 -1.507957 5 17 0 0.000000 -2.619280 2.301936 6 17 0 0.000000 2.619280 2.301936 7 17 0 1.627066 0.000000 0.450648 8 17 0 -1.627066 0.000000 0.450648 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5381650 0.2511695 0.1958163 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (A1) (B1) (B2) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (A2) (B2) (A1) Virtual (A1) (B2) (B1) (B2) (A1) (A2) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) (A1) (B1) (A2) (B1) (A2) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.59180-101.59178-101.53728-101.53727 -56.16348 Alpha occ. eigenvalues -- -56.16346 -9.52752 -9.52747 -9.47103 -9.47101 Alpha occ. eigenvalues -- -7.28550 -7.28548 -7.28461 -7.28461 -7.28119 Alpha occ. eigenvalues -- -7.28116 -7.23065 -7.23065 -7.22599 -7.22598 Alpha occ. eigenvalues -- -7.22577 -7.22577 -4.25131 -4.25130 -2.80530 Alpha occ. eigenvalues -- -2.80530 -2.80451 -2.80448 -2.80280 -2.80279 Alpha occ. eigenvalues -- -0.91064 -0.88772 -0.83722 -0.83567 -0.78015 Alpha occ. eigenvalues -- -0.77942 -0.51122 -0.50842 -0.46390 -0.43578 Alpha occ. eigenvalues -- -0.42582 -0.41232 -0.41202 -0.40139 -0.38669 Alpha occ. eigenvalues -- -0.37258 -0.35485 -0.35259 -0.35066 -0.34942 Alpha occ. eigenvalues -- -0.32293 -0.32277 -0.31973 -0.31904 Alpha virt. eigenvalues -- -0.06381 -0.04768 -0.03209 0.01407 0.01956 Alpha virt. eigenvalues -- 0.02802 0.03036 0.05135 0.08363 0.11549 Alpha virt. eigenvalues -- 0.13386 0.14619 0.14936 0.17136 0.18199 Alpha virt. eigenvalues -- 0.19674 0.27900 0.32835 0.33002 0.33490 Alpha virt. eigenvalues -- 0.33676 0.34873 0.37524 0.37703 0.37836 Alpha virt. eigenvalues -- 0.40934 0.43201 0.43772 0.47851 0.47931 Alpha virt. eigenvalues -- 0.50575 0.51283 0.52094 0.53705 0.54159 Alpha virt. eigenvalues -- 0.54400 0.55280 0.55284 0.58691 0.61770 Alpha virt. eigenvalues -- 0.61975 0.63112 0.64139 0.65060 0.65089 Alpha virt. eigenvalues -- 0.66710 0.69182 0.74045 0.79901 0.80705 Alpha virt. eigenvalues -- 0.81574 0.84443 0.84529 0.85541 0.85673 Alpha virt. eigenvalues -- 0.85767 0.86036 0.89707 0.95223 0.95324 Alpha virt. eigenvalues -- 0.97359 0.97545 1.05755 1.06511 1.09202 Alpha virt. eigenvalues -- 1.14466 1.25501 1.25847 19.15949 19.51544 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.289896 -0.043731 -0.002327 0.449383 -0.004524 0.420062 2 Al -0.043731 11.289896 0.449383 -0.002327 0.420062 -0.004524 3 Br -0.002327 0.449383 6.755256 0.000005 -0.017280 -0.000003 4 Br 0.449383 -0.002327 0.000005 6.755256 -0.000003 -0.017280 5 Cl -0.004524 0.420062 -0.017280 -0.000003 16.823509 0.000022 6 Cl 0.420062 -0.004524 -0.000003 -0.017280 0.000022 16.823509 7 Cl 0.199059 0.199059 -0.018080 -0.018080 -0.018405 -0.018405 8 Cl 0.199059 0.199059 -0.018080 -0.018080 -0.018405 -0.018405 7 8 1 Al 0.199059 0.199059 2 Al 0.199059 0.199059 3 Br -0.018080 -0.018080 4 Br -0.018080 -0.018080 5 Cl -0.018405 -0.018405 6 Cl -0.018405 -0.018405 7 Cl 16.884218 -0.050096 8 Cl -0.050096 16.884218 Mulliken atomic charges: 1 1 Al 0.493123 2 Al 0.493123 3 Br -0.148874 4 Br -0.148874 5 Cl -0.184978 6 Cl -0.184978 7 Cl -0.159270 8 Cl -0.159270 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.493123 2 Al 0.493123 3 Br -0.148874 4 Br -0.148874 5 Cl -0.184978 6 Cl -0.184978 7 Cl -0.159270 8 Cl -0.159270 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 2830.5993 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1686 Tot= 0.1686 Quadrupole moment (field-independent basis, Debye-Ang): XX= -102.9090 YY= -116.8639 ZZ= -114.5089 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.5183 YY= -5.4366 ZZ= -3.0817 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -115.0492 XYY= 0.0000 XXY= 0.0000 XXZ= -32.7143 XZZ= 0.0000 YZZ= 0.0000 YYZ= -37.7970 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -521.2962 YYYY= -3098.7473 ZZZZ= -1427.4715 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -572.9449 XXZZ= -330.3895 YYZZ= -767.8322 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 8.259002542456D+02 E-N=-7.235227362206D+03 KE= 2.329923155283D+03 Symmetry A1 KE= 1.052370441564D+03 Symmetry A2 KE= 1.119185856994D+02 Symmetry B1 KE= 4.820995123117D+02 Symmetry B2 KE= 6.835346157080D+02 1\1\GINC-CX1-14-33-1\FOpt\RB3LYP\Gen\Al2Br2Cl4\SCAN-USER-1\25-Feb-2013 \0\\# opt b3lyp/gen geom=connectivity pseudo=read gfinput\\Isomer 2 Op timisation\\0,1\Al,0.,1.6229964132,0.4425393241\Al,0.,-1.6229964132,0. 4425393241\Br,0.,-2.7630470224,-1.5257676281\Br,0.,2.7630470224,-1.525 7676281\Cl,0.,-2.6192803876,2.2841250081\Cl,0.,2.6192803876,2.28412500 81\Cl,1.6270657459,0.,0.4328372959\Cl,-1.6270657459,0.,0.4328372959\\V ersion=EM64L-G09RevC.01\State=1-A1\HF=-2352.4162668\RMSD=7.323e-09\RMS F=1.358e-05\Dipole=0.,0.,0.0663335\Quadrupole=6.3331345,-4.0419933,-2. 2911412,0.,0.,0.\PG=C02V [SGV(Al2Br2Cl2),SGV'(Cl2)]\\@ THERE IS NO SCIENCE WITHOUT FANCY, NOR ART WITHOUT FACTS. -- VLADIMIR NABAKOV Job cpu time: 0 days 0 hours 4 minutes 3.3 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 25 15:12:06 2013.