Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4440. 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: EM64W-G09RevD.01 13-Apr-2013 14-Oct-2013 ****************************************** Default route: MaxDisk=10GB ----------------------------------------------------- # opt b3lyp/gen geom=connectivity gfinput pseudo=read ----------------------------------------------------- 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=15,26=3/3(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=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------------------- msm11 - al2cl4br2 molecule 2nd optimisation ------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 1.74017 0.42714 0.0003 Al -1.74044 0.427 -0.00038 Cl 0.00015 0.39791 -1.63741 Cl -0.00057 0.39782 1.63736 Cl 2.63442 2.4025 -0.00024 Br -2.95014 -1.51918 -0.00014 Br 2.95193 -1.5177 0.00015 Cl -2.63747 2.40099 0.00033 Add virtual bond connecting atoms Cl4 and Al2 Dist= 4.52D+00. Add virtual bond connecting atoms Cl3 and Al2 Dist= 4.52D+00. Add virtual bond connecting atoms Cl3 and Al1 Dist= 4.52D+00. Add virtual bond connecting atoms Cl4 and Al1 Dist= 4.52D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.3897 estimate D2E/DX2 ! ! R2 R(1,4) 2.3898 estimate D2E/DX2 ! ! R3 R(1,5) 2.1683 estimate D2E/DX2 ! ! R4 R(1,7) 2.2914 estimate D2E/DX2 ! ! R5 R(2,3) 2.3896 estimate D2E/DX2 ! ! R6 R(2,4) 2.3896 estimate D2E/DX2 ! ! R7 R(2,6) 2.2915 estimate D2E/DX2 ! ! R8 R(2,8) 2.1683 estimate D2E/DX2 ! ! A1 A(3,1,4) 86.4988 estimate D2E/DX2 ! ! A2 A(3,1,5) 108.1356 estimate D2E/DX2 ! ! A3 A(3,1,7) 112.0012 estimate D2E/DX2 ! ! A4 A(4,1,5) 108.1647 estimate D2E/DX2 ! ! A5 A(4,1,7) 112.0135 estimate D2E/DX2 ! ! A6 A(5,1,7) 123.7182 estimate D2E/DX2 ! ! A7 A(3,2,4) 86.5038 estimate D2E/DX2 ! ! A8 A(3,2,6) 111.9786 estimate D2E/DX2 ! ! A9 A(3,2,8) 108.219 estimate D2E/DX2 ! ! A10 A(4,2,6) 111.9581 estimate D2E/DX2 ! ! A11 A(4,2,8) 108.1866 estimate D2E/DX2 ! ! A12 A(6,2,8) 123.6976 estimate D2E/DX2 ! ! A13 A(1,3,2) 93.4822 estimate D2E/DX2 ! ! A14 A(1,4,2) 93.481 estimate D2E/DX2 ! ! D1 D(4,1,3,2) 1.4028 estimate D2E/DX2 ! ! D2 D(5,1,3,2) -106.5733 estimate D2E/DX2 ! ! D3 D(7,1,3,2) 113.7551 estimate D2E/DX2 ! ! D4 D(3,1,4,2) -1.4029 estimate D2E/DX2 ! ! D5 D(5,1,4,2) 106.5437 estimate D2E/DX2 ! ! D6 D(7,1,4,2) -113.743 estimate D2E/DX2 ! ! D7 D(4,2,3,1) -1.4029 estimate D2E/DX2 ! ! D8 D(6,2,3,1) -113.695 estimate D2E/DX2 ! ! D9 D(8,2,3,1) 106.6013 estimate D2E/DX2 ! ! D10 D(3,2,4,1) 1.4029 estimate D2E/DX2 ! ! D11 D(6,2,4,1) 113.7151 estimate D2E/DX2 ! ! D12 D(8,2,4,1) -106.6342 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 1.740171 0.427143 0.000296 2 13 0 -1.740438 0.426995 -0.000384 3 17 0 0.000147 0.397913 -1.637410 4 17 0 -0.000565 0.397820 1.637355 5 17 0 2.634415 2.402496 -0.000235 6 35 0 -2.950139 -1.519180 -0.000139 7 35 0 2.951925 -1.517695 0.000150 8 17 0 -2.637470 2.400994 0.000334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.480609 0.000000 3 Cl 2.389690 2.389631 0.000000 4 Cl 2.389766 2.389602 3.274765 0.000000 5 Cl 2.168339 4.800202 3.692975 3.693717 0.000000 6 Br 5.078108 2.291500 3.880733 3.880240 6.823986 7 Br 2.291450 5.079379 3.881256 3.881602 3.933028 8 Cl 4.802065 2.168257 3.694802 3.694024 5.271885 6 7 8 6 Br 0.000000 7 Br 5.902064 0.000000 8 Cl 3.932623 6.826233 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.740171 0.427143 -0.000296 2 13 0 1.740438 0.426995 0.000384 3 17 0 -0.000147 0.397913 1.637410 4 17 0 0.000565 0.397820 -1.637355 5 17 0 -2.634415 2.402496 0.000235 6 35 0 2.950139 -1.519179 0.000139 7 35 0 -2.951925 -1.517695 -0.000150 8 17 0 2.637470 2.400995 -0.000334 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5185880 0.2285318 0.1797903 General basis read from cards: (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 13 No pseudopotential on this center. 2 13 No pseudopotential on this center. 3 17 No pseudopotential on this center. 4 17 No pseudopotential on this center. 5 17 No pseudopotential on this center. 6 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 7 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 8 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 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 6 0 S 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 **** 7 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 8 0 S 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 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 800.1202523064 Hartrees. 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 on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 694 LenP2D= 4150. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 7.35D-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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. 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) = -2352.40721261 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0099 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.58480-101.58478-101.53680-101.53678 -56.17717 Alpha occ. eigenvalues -- -56.17713 -9.51869 -9.51863 -9.46919 -9.46916 Alpha occ. eigenvalues -- -7.27715 -7.27713 -7.27565 -7.27564 -7.27249 Alpha occ. eigenvalues -- -7.27246 -7.22922 -7.22919 -7.22412 -7.22410 Alpha occ. eigenvalues -- -7.22389 -7.22386 -4.26131 -4.26128 -2.81567 Alpha occ. eigenvalues -- -2.81564 -2.81451 -2.81448 -2.81276 -2.81274 Alpha occ. eigenvalues -- -0.89208 -0.87201 -0.82881 -0.82765 -0.78592 Alpha occ. eigenvalues -- -0.78533 -0.50162 -0.49124 -0.44822 -0.42598 Alpha occ. eigenvalues -- -0.41856 -0.40651 -0.39525 -0.38967 -0.38849 Alpha occ. eigenvalues -- -0.37366 -0.34929 -0.34758 -0.34524 -0.34507 Alpha occ. eigenvalues -- -0.32869 -0.32832 -0.32570 -0.32414 Alpha virt. eigenvalues -- -0.08856 -0.07127 -0.04763 0.00074 0.00836 Alpha virt. eigenvalues -- 0.01226 0.03105 0.04132 0.08115 0.12119 Alpha virt. eigenvalues -- 0.12614 0.14558 0.15110 0.17013 0.17722 Alpha virt. eigenvalues -- 0.19108 0.29633 0.32543 0.33785 0.34365 Alpha virt. eigenvalues -- 0.34385 0.35967 0.37340 0.37664 0.39316 Alpha virt. eigenvalues -- 0.42378 0.42495 0.45378 0.48166 0.48221 Alpha virt. eigenvalues -- 0.50387 0.50414 0.51384 0.53175 0.53290 Alpha virt. eigenvalues -- 0.53392 0.54587 0.57854 0.58712 0.60050 Alpha virt. eigenvalues -- 0.60749 0.60881 0.62165 0.63091 0.63627 Alpha virt. eigenvalues -- 0.65612 0.68666 0.75921 0.80812 0.81014 Alpha virt. eigenvalues -- 0.82424 0.84614 0.84748 0.85362 0.85860 Alpha virt. eigenvalues -- 0.85883 0.86047 0.87773 0.92967 0.93098 Alpha virt. eigenvalues -- 0.94974 0.95669 1.02074 1.03477 1.05888 Alpha virt. eigenvalues -- 1.09790 1.20993 1.21542 19.08820 19.38815 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.234837 -0.029616 0.180674 0.180699 0.390179 -0.002051 2 Al -0.029616 11.234851 0.180731 0.180703 -0.002958 0.435094 3 Cl 0.180674 0.180731 16.992182 -0.047866 -0.015721 -0.014100 4 Cl 0.180699 0.180703 -0.047866 16.992210 -0.015697 -0.014115 5 Cl 0.390179 -0.002958 -0.015721 -0.015697 16.882652 -0.000001 6 Br -0.002051 0.435094 -0.014100 -0.014115 -0.000001 6.750898 7 Br 0.435105 -0.002059 -0.014078 -0.014069 -0.013568 0.000005 8 Cl -0.002970 0.390217 -0.015652 -0.015678 0.000017 -0.013585 7 8 1 Al 0.435105 -0.002970 2 Al -0.002059 0.390217 3 Cl -0.014078 -0.015652 4 Cl -0.014069 -0.015678 5 Cl -0.013568 0.000017 6 Br 0.000005 -0.013585 7 Br 6.750653 -0.000001 8 Cl -0.000001 16.882437 Mulliken charges: 1 1 Al 0.613142 2 Al 0.613036 3 Cl -0.246170 4 Cl -0.246187 5 Cl -0.224903 6 Br -0.142144 7 Br -0.141988 8 Cl -0.224786 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.613142 2 Al 0.613036 3 Cl -0.246170 4 Cl -0.246187 5 Cl -0.224903 6 Br -0.142144 7 Br -0.141988 8 Cl -0.224786 Electronic spatial extent (au): = 2987.5078 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0030 Y= -0.7102 Z= 0.0005 Tot= 0.7102 Quadrupole moment (field-independent basis, Debye-Ang): XX= -115.5491 YY= -115.9599 ZZ= -104.7166 XY= 0.0078 XZ= 0.0054 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.4739 YY= -3.8847 ZZ= 7.3586 XY= 0.0078 XZ= 0.0054 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.1037 YYY= -121.1956 ZZZ= 0.0002 XYY= -0.0200 XXY= -42.7230 XXZ= 0.0012 XZZ= -0.0218 YZZ= -34.1462 YYZ= -0.0004 XYZ= 0.0063 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3373.7330 YYYY= -1500.1306 ZZZZ= -539.3858 XXXY= 0.0020 XXXZ= 0.0249 YYYX= 0.0129 YYYZ= 0.0002 ZZZX= 0.0318 ZZZY= 0.0015 XXYY= -831.1637 XXZZ= -617.8218 YYZZ= -344.9919 XXYZ= 0.0026 YYXZ= -0.0034 ZZXY= -0.0132 N-N= 8.001202523064D+02 E-N=-7.183446416956D+03 KE= 2.329426216714D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 694 LenP2D= 4150. 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.009679921 0.016026927 -0.000013249 2 13 0.009634533 0.015947850 0.000025551 3 17 -0.000020979 -0.001146776 0.012097967 4 17 0.000030721 -0.001145197 -0.012102951 5 17 -0.007901341 -0.020617174 0.000015670 6 35 0.003562589 0.005763246 -0.000009586 7 35 -0.003582405 0.005760990 0.000006416 8 17 0.007956803 -0.020589866 -0.000019819 ------------------------------------------------------------------- Cartesian Forces: Max 0.020617174 RMS 0.009264347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022040785 RMS 0.007267024 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 --- 0.00231 0.10952 0.11011 0.11013 0.11816 Eigenvalues --- 0.11823 0.12474 0.12483 0.12643 0.12815 Eigenvalues --- 0.12826 0.13148 0.16351 0.17712 0.18077 Eigenvalues --- 0.20741 0.20746 0.25000 RFO step: Lambda=-1.03560705D-02 EMin= 2.31282027D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05729942 RMS(Int)= 0.00029869 Iteration 2 RMS(Cart)= 0.00042686 RMS(Int)= 0.00005934 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00005934 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.51586 -0.01183 0.00000 -0.09203 -0.09203 4.42383 R2 4.51600 -0.01186 0.00000 -0.09224 -0.09224 4.42376 R3 4.09757 -0.02204 0.00000 -0.10121 -0.10121 3.99636 R4 4.33021 -0.00678 0.00000 -0.05631 -0.05631 4.27391 R5 4.51575 -0.01185 0.00000 -0.09217 -0.09217 4.42358 R6 4.51569 -0.01183 0.00000 -0.09199 -0.09199 4.42371 R7 4.33031 -0.00678 0.00000 -0.05624 -0.05624 4.27407 R8 4.09741 -0.02204 0.00000 -0.10117 -0.10117 3.99624 A1 1.50969 0.00568 0.00000 0.02403 0.02400 1.53369 A2 1.88732 0.00087 0.00000 0.00668 0.00657 1.89389 A3 1.95479 -0.00193 0.00000 -0.00755 -0.00756 1.94723 A4 1.88783 0.00084 0.00000 0.00647 0.00635 1.89418 A5 1.95500 -0.00195 0.00000 -0.00769 -0.00770 1.94731 A6 2.15929 -0.00122 0.00000 -0.01031 -0.01033 2.14896 A7 1.50978 0.00568 0.00000 0.02401 0.02398 1.53375 A8 1.95440 -0.00193 0.00000 -0.00753 -0.00754 1.94685 A9 1.88878 0.00080 0.00000 0.00618 0.00607 1.89485 A10 1.95404 -0.00190 0.00000 -0.00733 -0.00734 1.94670 A11 1.88821 0.00083 0.00000 0.00644 0.00633 1.89455 A12 2.15893 -0.00120 0.00000 -0.01021 -0.01024 2.14869 A13 1.63157 -0.00570 0.00000 -0.02402 -0.02399 1.60758 A14 1.63155 -0.00570 0.00000 -0.02402 -0.02399 1.60756 D1 0.02448 0.00085 0.00000 -0.00007 0.00002 0.02451 D2 -1.86005 -0.00192 0.00000 -0.01496 -0.01505 -1.87510 D3 1.98540 0.00088 0.00000 0.00074 0.00073 1.98613 D4 -0.02448 -0.00085 0.00000 0.00007 -0.00002 -0.02451 D5 1.85954 0.00195 0.00000 0.01519 0.01527 1.87481 D6 -1.98519 -0.00090 0.00000 -0.00088 -0.00087 -1.98606 D7 -0.02449 -0.00085 0.00000 0.00007 -0.00002 -0.02451 D8 -1.98435 -0.00093 0.00000 -0.00111 -0.00110 -1.98546 D9 1.86054 0.00192 0.00000 0.01496 0.01504 1.87558 D10 0.02448 0.00085 0.00000 -0.00007 0.00002 0.02451 D11 1.98470 0.00090 0.00000 0.00091 0.00090 1.98561 D12 -1.86112 -0.00188 0.00000 -0.01468 -0.01476 -1.87588 Item Value Threshold Converged? Maximum Force 0.022041 0.000450 NO RMS Force 0.007267 0.000300 NO Maximum Displacement 0.149014 0.001800 NO RMS Displacement 0.057211 0.001200 NO Predicted change in Energy=-5.513524D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.685278 0.437481 0.000190 2 13 0 -1.685610 0.437075 -0.000232 3 17 0 -0.000053 0.408653 -1.624333 4 17 0 -0.000386 0.408569 1.624310 5 17 0 2.585474 2.351101 -0.000085 6 35 0 -2.871601 -1.488772 -0.000183 7 35 0 2.873070 -1.487155 0.000153 8 17 0 -2.588126 2.349534 0.000147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.370887 0.000000 3 Cl 2.340992 2.340857 0.000000 4 Cl 2.340953 2.340925 3.248642 0.000000 5 Cl 2.114780 4.680347 3.618871 3.619220 0.000000 6 Br 4.947281 2.261738 3.805768 3.805622 6.672652 7 Br 2.261653 4.948154 3.806295 3.806364 3.849016 8 Cl 4.681659 2.114719 3.619956 3.619620 5.173600 6 7 8 6 Br 0.000000 7 Br 5.744671 0.000000 8 Cl 3.848760 6.674193 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.685354 0.431120 -0.000196 2 13 0 1.685533 0.431053 0.000227 3 17 0 -0.000021 0.402462 1.624327 4 17 0 0.000312 0.402378 -1.624315 5 17 0 -2.585743 2.344650 0.000079 6 35 0 2.871718 -1.494674 0.000178 7 35 0 -2.872953 -1.493636 -0.000159 8 17 0 2.587857 2.343604 -0.000153 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5368610 0.2397421 0.1885517 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 816.9195875785 Hartrees. Warning! Br atom 6 may be hypervalent but has no d functions. Warning! Br atom 7 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 on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 698 LenP2D= 4194. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.29D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "C:\G09W\Scratch\Gau-4440.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000002 -0.000050 Ang= 0.01 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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. 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) = -2352.41442037 A.U. after 11 cycles NFock= 11 Conv=0.95D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 698 LenP2D= 4194. 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.010253875 0.009598703 -0.000005439 2 13 0.010219695 0.009534509 0.000011415 3 17 -0.000004810 -0.001120035 0.005122869 4 17 0.000013584 -0.001118830 -0.005126171 5 17 -0.001865480 -0.006719230 0.000006354 6 35 -0.001104929 -0.001732568 -0.000003746 7 35 0.001102421 -0.001740781 0.000002236 8 17 0.001893395 -0.006701768 -0.000007517 ------------------------------------------------------------------- Cartesian Forces: Max 0.010253875 RMS 0.004801255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006874148 RMS 0.003073336 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.21D-03 DEPred=-5.51D-03 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 2.54D-01 DXNew= 5.0454D-01 7.6224D-01 Trust test= 1.31D+00 RLast= 2.54D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.07762 0.10664 0.11012 0.11818 Eigenvalues --- 0.12455 0.12676 0.12830 0.12841 0.13081 Eigenvalues --- 0.13127 0.13181 0.15907 0.16921 0.17949 Eigenvalues --- 0.19920 0.20744 0.24833 RFO step: Lambda=-1.25795505D-03 EMin= 2.31255468D-03 Quartic linear search produced a step of 0.50182. Iteration 1 RMS(Cart)= 0.04030937 RMS(Int)= 0.00038073 Iteration 2 RMS(Cart)= 0.00038519 RMS(Int)= 0.00013041 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00013041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.42383 -0.00573 -0.04618 -0.02743 -0.07361 4.35022 R2 4.42376 -0.00574 -0.04629 -0.02746 -0.07375 4.35001 R3 3.99636 -0.00687 -0.05079 -0.00520 -0.05599 3.94037 R4 4.27391 0.00206 -0.02826 0.05548 0.02722 4.30113 R5 4.42358 -0.00574 -0.04625 -0.02740 -0.07365 4.34993 R6 4.42371 -0.00573 -0.04616 -0.02740 -0.07356 4.35015 R7 4.27407 0.00205 -0.02822 0.05537 0.02715 4.30121 R8 3.99624 -0.00687 -0.05077 -0.00517 -0.05594 3.94031 A1 1.53369 0.00385 0.01204 0.01534 0.02730 1.56099 A2 1.89389 0.00088 0.00330 0.00683 0.00987 1.90376 A3 1.94723 -0.00146 -0.00379 -0.00616 -0.00997 1.93726 A4 1.89418 0.00087 0.00319 0.00675 0.00968 1.90386 A5 1.94731 -0.00147 -0.00386 -0.00618 -0.01006 1.93725 A6 2.14896 -0.00110 -0.00519 -0.00871 -0.01394 2.13501 A7 1.53375 0.00385 0.01203 0.01532 0.02727 1.56103 A8 1.94685 -0.00145 -0.00378 -0.00604 -0.00984 1.93701 A9 1.89485 0.00084 0.00305 0.00655 0.00934 1.90419 A10 1.94670 -0.00144 -0.00368 -0.00600 -0.00970 1.93700 A11 1.89455 0.00086 0.00318 0.00663 0.00956 1.90411 A12 2.14869 -0.00109 -0.00514 -0.00864 -0.01382 2.13487 A13 1.60758 -0.00387 -0.01204 -0.01531 -0.02728 1.58030 A14 1.60756 -0.00387 -0.01204 -0.01530 -0.02727 1.58029 D1 0.02451 0.00076 0.00001 -0.00079 -0.00058 0.02393 D2 -1.87510 -0.00154 -0.00755 -0.01367 -0.02141 -1.89652 D3 1.98613 0.00059 0.00037 -0.00191 -0.00156 1.98457 D4 -0.02451 -0.00076 -0.00001 0.00079 0.00058 -0.02393 D5 1.87481 0.00155 0.00767 0.01375 0.02160 1.89642 D6 -1.98606 -0.00059 -0.00044 0.00189 0.00147 -1.98458 D7 -0.02451 -0.00076 -0.00001 0.00079 0.00058 -0.02393 D8 -1.98546 -0.00061 -0.00055 0.00172 0.00118 -1.98428 D9 1.87558 0.00153 0.00755 0.01354 0.02126 1.89684 D10 0.02451 0.00076 0.00001 -0.00079 -0.00058 0.02393 D11 1.98561 0.00060 0.00045 -0.00176 -0.00132 1.98429 D12 -1.87588 -0.00151 -0.00741 -0.01345 -0.02104 -1.89692 Item Value Threshold Converged? Maximum Force 0.006874 0.000450 NO RMS Force 0.003073 0.000300 NO Maximum Displacement 0.107202 0.001800 NO RMS Displacement 0.040269 0.001200 NO Predicted change in Energy=-1.801192D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.635234 0.454089 0.000110 2 13 0 -1.635656 0.453350 -0.000119 3 17 0 -0.000202 0.426212 -1.619752 4 17 0 -0.000269 0.426142 1.619747 5 17 0 2.562771 2.321586 0.000045 6 35 0 -2.815183 -1.493280 -0.000198 7 35 0 2.816341 -1.491527 0.000137 8 17 0 -2.564991 2.319914 -0.000004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.270890 0.000000 3 Cl 2.302038 2.301881 0.000000 4 Cl 2.301929 2.301998 3.239499 0.000000 5 Cl 2.085154 4.595334 3.575614 3.575656 0.000000 6 Br 4.857825 2.276105 3.772469 3.772551 6.593602 7 Br 2.276058 4.858274 3.772887 3.772782 3.821535 8 Cl 4.595997 2.085120 3.576008 3.575998 5.127762 6 7 8 6 Br 0.000000 7 Br 5.631525 0.000000 8 Cl 3.821393 6.594378 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.635397 0.449322 -0.000120 2 13 0 1.635494 0.449289 0.000109 3 17 0 0.000046 0.421798 1.619742 4 17 0 0.000113 0.421727 -1.619757 5 17 0 -2.563336 2.316618 -0.000055 6 35 0 2.815441 -1.497087 0.000188 7 35 0 -2.816083 -1.496550 -0.000147 8 17 0 2.564426 2.316053 -0.000006 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5408027 0.2478603 0.1938926 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 827.2979095001 Hartrees. Warning! Br atom 6 may be hypervalent but has no d functions. Warning! Br atom 7 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 on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4232. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.56D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "C:\G09W\Scratch\Gau-4440.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000001 -0.000059 Ang= 0.01 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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. 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) = -2352.41608902 A.U. after 11 cycles NFock= 11 Conv=0.80D-08 -V/T= 2.0096 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4232. 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.003246712 -0.001977507 -0.000005279 2 13 0.003235890 -0.002011589 0.000005985 3 17 0.000008537 -0.000933614 -0.000653227 4 17 -0.000002447 -0.000932969 0.000652391 5 17 0.002126426 0.002325018 0.000000776 6 35 0.000335418 0.000601175 0.000000438 7 35 -0.000338343 0.000596756 -0.000000680 8 17 -0.002118770 0.002332729 -0.000000404 ------------------------------------------------------------------- Cartesian Forces: Max 0.003246712 RMS 0.001477137 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003032551 RMS 0.001074847 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -1.67D-03 DEPred=-1.80D-03 R= 9.26D-01 TightC=F SS= 1.41D+00 RLast= 1.88D-01 DXNew= 8.4853D-01 5.6434D-01 Trust test= 9.26D-01 RLast= 1.88D-01 DXMaxT set to 5.64D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.07879 0.10324 0.11012 0.11819 Eigenvalues --- 0.12441 0.12707 0.13085 0.13268 0.13279 Eigenvalues --- 0.13459 0.13464 0.15440 0.16542 0.17802 Eigenvalues --- 0.20744 0.22559 0.25517 RFO step: Lambda=-2.12486444D-04 EMin= 2.31190601D-03 Quartic linear search produced a step of 0.00689. Iteration 1 RMS(Cart)= 0.02693431 RMS(Int)= 0.00025579 Iteration 2 RMS(Cart)= 0.00026842 RMS(Int)= 0.00002486 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00002486 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.35022 -0.00029 -0.00051 -0.00636 -0.00687 4.34335 R2 4.35001 -0.00028 -0.00051 -0.00631 -0.00682 4.34320 R3 3.94037 0.00303 -0.00039 0.01074 0.01035 3.95072 R4 4.30113 -0.00069 0.00019 -0.00699 -0.00680 4.29432 R5 4.34993 -0.00028 -0.00051 -0.00627 -0.00678 4.34314 R6 4.35015 -0.00028 -0.00051 -0.00634 -0.00684 4.34330 R7 4.30121 -0.00069 0.00019 -0.00701 -0.00683 4.29439 R8 3.94031 0.00303 -0.00039 0.01076 0.01037 3.95068 A1 1.56099 0.00141 0.00019 0.00795 0.00808 1.56907 A2 1.90376 0.00085 0.00007 0.00592 0.00596 1.90972 A3 1.93726 -0.00080 -0.00007 -0.00442 -0.00448 1.93278 A4 1.90386 0.00085 0.00007 0.00589 0.00593 1.90979 A5 1.93725 -0.00080 -0.00007 -0.00441 -0.00447 1.93278 A6 2.13501 -0.00083 -0.00010 -0.00646 -0.00656 2.12846 A7 1.56103 0.00141 0.00019 0.00794 0.00806 1.56909 A8 1.93701 -0.00079 -0.00007 -0.00432 -0.00438 1.93263 A9 1.90419 0.00084 0.00006 0.00576 0.00580 1.90999 A10 1.93700 -0.00079 -0.00007 -0.00432 -0.00438 1.93262 A11 1.90411 0.00084 0.00007 0.00578 0.00582 1.90993 A12 2.13487 -0.00082 -0.00010 -0.00641 -0.00650 2.12836 A13 1.58030 -0.00142 -0.00019 -0.00759 -0.00783 1.57247 A14 1.58029 -0.00142 -0.00019 -0.00759 -0.00783 1.57247 D1 0.02393 0.00059 0.00000 -0.01487 -0.01484 0.00909 D2 -1.89652 -0.00093 -0.00015 -0.02472 -0.02489 -1.92141 D3 1.98457 0.00019 -0.00001 -0.01702 -0.01704 1.96753 D4 -0.02393 -0.00059 0.00000 0.01487 0.01484 -0.00909 D5 1.89642 0.00093 0.00015 0.02475 0.02492 1.92133 D6 -1.98458 -0.00019 0.00001 0.01703 0.01705 -1.96753 D7 -0.02393 -0.00059 0.00000 0.01487 0.01484 -0.00909 D8 -1.98428 -0.00020 0.00001 0.01691 0.01693 -1.96735 D9 1.89684 0.00091 0.00015 0.02459 0.02476 1.92160 D10 0.02393 0.00059 0.00000 -0.01487 -0.01484 0.00909 D11 1.98429 0.00020 -0.00001 -0.01691 -0.01693 1.96736 D12 -1.89692 -0.00091 -0.00015 -0.02457 -0.02474 -1.92166 Item Value Threshold Converged? Maximum Force 0.003033 0.000450 NO RMS Force 0.001075 0.000300 NO Maximum Displacement 0.075207 0.001800 NO RMS Displacement 0.027023 0.001200 NO Predicted change in Energy=-1.073143D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.626308 0.457284 0.000098 2 13 0 -1.626764 0.456400 -0.000104 3 17 0 -0.000202 0.446433 -1.623788 4 17 0 -0.000286 0.446368 1.623782 5 17 0 2.596172 2.309339 0.000070 6 35 0 -2.775511 -1.504366 -0.000178 7 35 0 2.776543 -1.502568 0.000114 8 17 0 -2.598215 2.307596 -0.000027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.253072 0.000000 3 Cl 2.298403 2.298293 0.000000 4 Cl 2.298321 2.298377 3.247570 0.000000 5 Cl 2.090633 4.611569 3.584480 3.584508 0.000000 6 Br 4.819137 2.272493 3.760859 3.760915 6.587817 7 Br 2.272457 4.819405 3.761113 3.761042 3.816172 8 Cl 4.611968 2.090609 3.584718 3.584712 5.194388 6 7 8 6 Br 0.000000 7 Br 5.552054 0.000000 8 Cl 3.816083 6.588276 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.626508 0.455017 -0.000108 2 13 0 1.626564 0.455000 0.000094 3 17 0 0.000005 0.444599 1.623777 4 17 0 0.000090 0.444535 -1.623792 5 17 0 -2.596865 2.306814 -0.000080 6 35 0 2.775834 -1.505460 0.000168 7 35 0 -2.776221 -1.505141 -0.000124 8 17 0 2.597523 2.306455 0.000016 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5388164 0.2507750 0.1955494 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 826.9394420938 Hartrees. Warning! Br atom 6 may be hypervalent but has no d functions. Warning! Br atom 7 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 on. One-electron integrals computed using PRISM. 1 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 EigKep= 5.49D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "C:\G09W\Scratch\Gau-4440.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000001 -0.000026 Ang= 0.00 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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. 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) = -2352.41623157 A.U. after 10 cycles NFock= 10 Conv=0.79D-08 -V/T= 2.0096 1 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=0 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 -0.001418200 0.000009930 -0.000004336 2 13 0.001409975 -0.000013303 0.000004381 3 17 0.000006023 -0.000498967 -0.000547553 4 17 -0.000002248 -0.000498530 0.000547361 5 17 0.000955751 0.000839610 0.000000633 6 35 -0.000256179 -0.000340323 0.000000266 7 35 0.000255916 -0.000344013 -0.000000410 8 17 -0.000951039 0.000845596 -0.000000342 ------------------------------------------------------------------- Cartesian Forces: Max 0.001418200 RMS 0.000602072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001190686 RMS 0.000461529 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 Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.43D-04 DEPred=-1.07D-04 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 7.45D-02 DXNew= 9.4911D-01 2.2349D-01 Trust test= 1.33D+00 RLast= 7.45D-02 DXMaxT set to 5.64D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00232 0.07132 0.10218 0.11012 0.11822 Eigenvalues --- 0.12519 0.12705 0.13088 0.13412 0.13414 Eigenvalues --- 0.13546 0.13547 0.14160 0.16326 0.17754 Eigenvalues --- 0.19490 0.20744 0.24020 RFO step: Lambda=-2.41934094D-05 EMin= 2.32275154D-03 Quartic linear search produced a step of 0.51780. Iteration 1 RMS(Cart)= 0.01158842 RMS(Int)= 0.00006390 Iteration 2 RMS(Cart)= 0.00007074 RMS(Int)= 0.00002130 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002130 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34335 0.00012 -0.00356 0.00181 -0.00175 4.34161 R2 4.34320 0.00012 -0.00353 0.00185 -0.00168 4.34152 R3 3.95072 0.00119 0.00536 0.00144 0.00681 3.95753 R4 4.29432 0.00043 -0.00352 0.00707 0.00354 4.29786 R5 4.34314 0.00013 -0.00351 0.00187 -0.00164 4.34150 R6 4.34330 0.00012 -0.00354 0.00182 -0.00172 4.34158 R7 4.29439 0.00042 -0.00353 0.00704 0.00350 4.29789 R8 3.95068 0.00119 0.00537 0.00146 0.00683 3.95751 A1 1.56907 0.00050 0.00418 0.00102 0.00516 1.57423 A2 1.90972 0.00047 0.00308 0.00215 0.00520 1.91492 A3 1.93278 -0.00034 -0.00232 -0.00100 -0.00332 1.92946 A4 1.90979 0.00047 0.00307 0.00214 0.00518 1.91497 A5 1.93278 -0.00034 -0.00232 -0.00099 -0.00330 1.92947 A6 2.12846 -0.00048 -0.00339 -0.00228 -0.00568 2.12278 A7 1.56909 0.00050 0.00418 0.00101 0.00515 1.57424 A8 1.93263 -0.00033 -0.00227 -0.00095 -0.00321 1.92942 A9 1.90999 0.00046 0.00300 0.00208 0.00505 1.91505 A10 1.93262 -0.00033 -0.00227 -0.00095 -0.00322 1.92940 A11 1.90993 0.00046 0.00301 0.00209 0.00508 1.91501 A12 2.12836 -0.00047 -0.00337 -0.00226 -0.00563 2.12274 A13 1.57247 -0.00051 -0.00405 -0.00106 -0.00513 1.56734 A14 1.57247 -0.00051 -0.00405 -0.00106 -0.00513 1.56734 D1 0.00909 0.00031 -0.00769 0.00488 -0.00278 0.00631 D2 -1.92141 -0.00044 -0.01289 0.00193 -0.01099 -1.93239 D3 1.96753 0.00010 -0.00882 0.00407 -0.00476 1.96278 D4 -0.00909 -0.00031 0.00769 -0.00488 0.00278 -0.00631 D5 1.92133 0.00044 0.01290 -0.00192 0.01102 1.93235 D6 -1.96753 -0.00010 0.00883 -0.00406 0.00477 -1.96277 D7 -0.00909 -0.00031 0.00769 -0.00488 0.00278 -0.00631 D8 -1.96735 -0.00011 0.00876 -0.00412 0.00465 -1.96270 D9 1.92160 0.00043 0.01282 -0.00199 0.01086 1.93246 D10 0.00909 0.00031 -0.00769 0.00488 -0.00278 0.00631 D11 1.96736 0.00011 -0.00877 0.00412 -0.00465 1.96271 D12 -1.92166 -0.00043 -0.01281 0.00200 -0.01084 -1.93249 Item Value Threshold Converged? Maximum Force 0.001191 0.000450 NO RMS Force 0.000462 0.000300 NO Maximum Displacement 0.033031 0.001800 NO RMS Displacement 0.011630 0.001200 NO Predicted change in Energy=-3.086734D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.621488 0.460447 0.000085 2 13 0 -1.621975 0.459420 -0.000091 3 17 0 -0.000192 0.452715 -1.627338 4 17 0 -0.000306 0.452657 1.627330 5 17 0 2.613652 2.304743 0.000095 6 35 0 -2.760997 -1.509152 -0.000156 7 35 0 2.761914 -1.507296 0.000089 8 17 0 -2.615538 2.302952 -0.000048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.243462 0.000000 3 Cl 2.297479 2.297424 0.000000 4 Cl 2.297434 2.297467 3.254668 0.000000 5 Cl 2.094234 4.620146 3.593150 3.593173 0.000000 6 Br 4.804736 2.274345 3.757484 3.757501 6.590344 7 Br 2.274332 4.804837 3.757578 3.757551 3.814921 8 Cl 4.620304 2.094225 3.593255 3.593242 5.229190 6 7 8 6 Br 0.000000 7 Br 5.522912 0.000000 8 Cl 3.814877 6.590522 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.621722 0.459299 -0.000095 2 13 0 1.621740 0.459291 0.000081 3 17 0 -0.000040 0.452076 1.627327 4 17 0 0.000074 0.452018 -1.627341 5 17 0 -2.614466 2.303283 -0.000106 6 35 0 2.761381 -1.508923 0.000145 7 35 0 -2.761530 -1.508802 -0.000100 8 17 0 2.614724 2.303135 0.000038 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5376287 0.2515774 0.1960022 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 826.2231154234 Hartrees. Warning! Br atom 6 may be hypervalent but has no d functions. Warning! Br atom 7 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 on. One-electron integrals computed using PRISM. 1 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 EigKep= 5.46D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "C:\G09W\Scratch\Gau-4440.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000001 -0.000024 Ang= 0.00 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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. 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) = -2352.41626466 A.U. after 9 cycles NFock= 9 Conv=0.70D-08 -V/T= 2.0097 1 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=0 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 0.000104095 0.000288872 -0.000002605 2 13 -0.000107672 0.000279394 0.000002408 3 17 0.000002467 -0.000132265 -0.000100001 4 17 -0.000001001 -0.000132035 0.000100116 5 17 0.000076632 -0.000128381 0.000000540 6 35 -0.000050082 -0.000024418 -0.000000049 7 35 0.000049960 -0.000025628 -0.000000014 8 17 -0.000074399 -0.000125538 -0.000000395 ------------------------------------------------------------------- Cartesian Forces: Max 0.000288872 RMS 0.000109699 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000167361 RMS 0.000096966 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= -3.31D-05 DEPred=-3.09D-05 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 3.23D-02 DXNew= 9.4911D-01 9.6910D-02 Trust test= 1.07D+00 RLast= 3.23D-02 DXMaxT set to 5.64D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00233 0.06953 0.10139 0.11002 0.11013 Eigenvalues --- 0.11822 0.12705 0.13078 0.13514 0.13515 Eigenvalues --- 0.13600 0.13601 0.13669 0.16284 0.17720 Eigenvalues --- 0.20231 0.20744 0.25348 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-8.08644185D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.07954 -0.07954 Iteration 1 RMS(Cart)= 0.00133984 RMS(Int)= 0.00000127 Iteration 2 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000105 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34161 0.00012 -0.00014 0.00099 0.00085 4.34246 R2 4.34152 0.00012 -0.00013 0.00101 0.00088 4.34240 R3 3.95753 -0.00008 0.00054 -0.00055 -0.00001 3.95752 R4 4.29786 0.00005 0.00028 0.00005 0.00034 4.29820 R5 4.34150 0.00012 -0.00013 0.00102 0.00089 4.34239 R6 4.34158 0.00012 -0.00014 0.00100 0.00086 4.34245 R7 4.29789 0.00005 0.00028 0.00005 0.00033 4.29822 R8 3.95751 -0.00008 0.00054 -0.00054 0.00000 3.95751 A1 1.57423 -0.00009 0.00041 -0.00044 -0.00003 1.57420 A2 1.91492 0.00017 0.00041 0.00082 0.00123 1.91615 A3 1.92946 -0.00003 -0.00026 -0.00018 -0.00045 1.92902 A4 1.91497 0.00017 0.00041 0.00081 0.00122 1.91618 A5 1.92947 -0.00003 -0.00026 -0.00018 -0.00044 1.92903 A6 2.12278 -0.00016 -0.00045 -0.00071 -0.00116 2.12162 A7 1.57424 -0.00009 0.00041 -0.00044 -0.00004 1.57420 A8 1.92942 -0.00003 -0.00026 -0.00016 -0.00042 1.92900 A9 1.91505 0.00016 0.00040 0.00078 0.00118 1.91623 A10 1.92940 -0.00003 -0.00026 -0.00016 -0.00042 1.92899 A11 1.91501 0.00016 0.00040 0.00079 0.00119 1.91620 A12 2.12274 -0.00015 -0.00045 -0.00069 -0.00114 2.12160 A13 1.56734 0.00009 -0.00041 0.00043 0.00002 1.56736 A14 1.56734 0.00009 -0.00041 0.00043 0.00002 1.56736 D1 0.00631 0.00008 -0.00022 0.00204 0.00182 0.00813 D2 -1.93239 -0.00008 -0.00087 0.00123 0.00035 -1.93204 D3 1.96278 0.00001 -0.00038 0.00163 0.00125 1.96403 D4 -0.00631 -0.00008 0.00022 -0.00204 -0.00182 -0.00813 D5 1.93235 0.00008 0.00088 -0.00122 -0.00034 1.93201 D6 -1.96277 -0.00001 0.00038 -0.00163 -0.00125 -1.96402 D7 -0.00631 -0.00008 0.00022 -0.00204 -0.00182 -0.00813 D8 -1.96270 -0.00001 0.00037 -0.00165 -0.00128 -1.96398 D9 1.93246 0.00008 0.00086 -0.00125 -0.00039 1.93207 D10 0.00631 0.00008 -0.00022 0.00204 0.00182 0.00813 D11 1.96271 0.00001 -0.00037 0.00165 0.00128 1.96400 D12 -1.93249 -0.00008 -0.00086 0.00126 0.00039 -1.93210 Item Value Threshold Converged? Maximum Force 0.000167 0.000450 YES RMS Force 0.000097 0.000300 YES Maximum Displacement 0.003136 0.001800 NO RMS Displacement 0.001340 0.001200 NO Predicted change in Energy=-1.093819D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.621826 0.460985 0.000078 2 13 0 -1.622322 0.459917 -0.000085 3 17 0 -0.000189 0.451142 -1.627636 4 17 0 -0.000311 0.451086 1.627628 5 17 0 2.614998 2.304733 0.000105 6 35 0 -2.762657 -1.508094 -0.000149 7 35 0 2.763541 -1.506216 0.000082 8 17 0 -2.616841 2.302934 -0.000056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.244148 0.000000 3 Cl 2.297929 2.297894 0.000000 4 Cl 2.297900 2.297923 3.255264 0.000000 5 Cl 2.094230 4.621497 3.595072 3.595091 0.000000 6 Br 4.806346 2.274518 3.757466 3.757473 6.592179 7 Br 2.274510 4.806400 3.757515 3.757501 3.813843 8 Cl 4.621587 2.094225 3.595138 3.595125 5.231840 6 7 8 6 Br 0.000000 7 Br 5.526198 0.000000 8 Cl 3.813817 6.592279 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.622070 0.459605 -0.000089 2 13 0 1.622079 0.459601 0.000075 3 17 0 -0.000052 0.450294 1.627625 4 17 0 0.000070 0.450238 -1.627639 5 17 0 -2.615847 2.303028 -0.000115 6 35 0 2.763058 -1.508037 0.000138 7 35 0 -2.763140 -1.507970 -0.000093 8 17 0 2.615993 2.302944 0.000046 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5379199 0.2513216 0.1958958 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 826.0407553972 Hartrees. Warning! Br atom 6 may be hypervalent but has no d functions. Warning! Br atom 7 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 on. One-electron integrals computed using PRISM. 1 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 EigKep= 5.47D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "C:\G09W\Scratch\Gau-4440.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000007 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=31230093. 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) = -2352.41626619 A.U. after 7 cycles NFock= 7 Conv=0.34D-08 -V/T= 2.0097 1 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=0 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 0.000084453 0.000177241 -0.000001807 2 13 -0.000086617 0.000172053 0.000001717 3 17 0.000001362 -0.000052754 0.000028162 4 17 -0.000000603 -0.000052601 -0.000028100 5 17 0.000004950 -0.000117490 0.000000433 6 35 -0.000023718 -0.000004910 -0.000000117 7 35 0.000023705 -0.000005562 0.000000062 8 17 -0.000003531 -0.000115978 -0.000000351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000177241 RMS 0.000068088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000101090 RMS 0.000057013 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.54D-06 DEPred=-1.09D-06 R= 1.40D+00 TightC=F SS= 1.41D+00 RLast= 5.71D-03 DXNew= 9.4911D-01 1.7140D-02 Trust test= 1.40D+00 RLast= 5.71D-03 DXMaxT set to 5.64D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00235 0.06311 0.08388 0.10138 0.11012 Eigenvalues --- 0.11822 0.12703 0.13077 0.13521 0.13521 Eigenvalues --- 0.13597 0.13598 0.13662 0.16199 0.17717 Eigenvalues --- 0.20536 0.20744 0.22875 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-3.15323643D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.88119 -0.93768 0.05649 Iteration 1 RMS(Cart)= 0.00125376 RMS(Int)= 0.00000093 Iteration 2 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34246 0.00003 0.00085 -0.00038 0.00047 4.34293 R2 4.34240 0.00003 0.00087 -0.00037 0.00050 4.34290 R3 3.95752 -0.00010 -0.00039 -0.00025 -0.00064 3.95688 R4 4.29820 0.00002 0.00010 0.00016 0.00026 4.29846 R5 4.34239 0.00003 0.00088 -0.00037 0.00051 4.34290 R6 4.34245 0.00003 0.00086 -0.00038 0.00048 4.34292 R7 4.29822 0.00002 0.00009 0.00016 0.00025 4.29846 R8 3.95751 -0.00010 -0.00038 -0.00024 -0.00063 3.95688 A1 1.57420 -0.00010 -0.00032 -0.00022 -0.00054 1.57366 A2 1.91615 0.00008 0.00079 0.00030 0.00109 1.91724 A3 1.92902 0.00000 -0.00021 -0.00004 -0.00024 1.92878 A4 1.91618 0.00008 0.00078 0.00029 0.00107 1.91725 A5 1.92903 0.00000 -0.00021 -0.00004 -0.00025 1.92878 A6 2.12162 -0.00008 -0.00070 -0.00027 -0.00096 2.12066 A7 1.57420 -0.00010 -0.00032 -0.00022 -0.00054 1.57366 A8 1.92900 0.00000 -0.00019 -0.00003 -0.00022 1.92878 A9 1.91623 0.00008 0.00076 0.00028 0.00103 1.91726 A10 1.92899 0.00000 -0.00019 -0.00003 -0.00022 1.92877 A11 1.91620 0.00008 0.00076 0.00029 0.00105 1.91725 A12 2.12160 -0.00008 -0.00069 -0.00026 -0.00095 2.12065 A13 1.56736 0.00010 0.00031 0.00023 0.00053 1.56789 A14 1.56736 0.00010 0.00031 0.00023 0.00053 1.56789 D1 0.00813 0.00003 0.00176 -0.00117 0.00058 0.00871 D2 -1.93204 -0.00003 0.00093 -0.00144 -0.00051 -1.93256 D3 1.96403 0.00000 0.00137 -0.00131 0.00006 1.96409 D4 -0.00813 -0.00003 -0.00176 0.00117 -0.00058 -0.00871 D5 1.93201 0.00003 -0.00092 0.00145 0.00053 1.93254 D6 -1.96402 0.00000 -0.00137 0.00131 -0.00007 -1.96409 D7 -0.00813 -0.00003 -0.00176 0.00117 -0.00058 -0.00871 D8 -1.96398 0.00000 -0.00139 0.00130 -0.00010 -1.96408 D9 1.93207 0.00003 -0.00095 0.00143 0.00048 1.93255 D10 0.00813 0.00003 0.00176 -0.00117 0.00058 0.00871 D11 1.96400 0.00000 0.00139 -0.00130 0.00009 1.96409 D12 -1.93210 -0.00003 0.00096 -0.00143 -0.00047 -1.93257 Item Value Threshold Converged? Maximum Force 0.000101 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.004571 0.001800 NO RMS Displacement 0.001253 0.001200 NO Predicted change in Energy=-4.845876D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.622437 0.461565 0.000069 2 13 0 -1.622945 0.460455 -0.000076 3 17 0 -0.000188 0.451028 -1.627382 4 17 0 -0.000314 0.450976 1.627374 5 17 0 2.617417 2.303956 0.000117 6 35 0 -2.763166 -1.507772 -0.000143 7 35 0 2.764019 -1.505871 0.000075 8 17 0 -2.619214 2.302148 -0.000067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245383 0.000000 3 Cl 2.298178 2.298163 0.000000 4 Cl 2.298164 2.298177 3.254756 0.000000 5 Cl 2.093893 4.623761 3.596381 3.596390 0.000000 6 Br 4.807474 2.274648 3.757506 3.757506 6.593933 7 Br 2.274646 4.807483 3.757514 3.757511 3.812646 8 Cl 4.623781 2.093892 3.596400 3.596393 5.236632 6 7 8 6 Br 0.000000 7 Br 5.527186 0.000000 8 Cl 3.812638 6.593953 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.622691 0.460117 -0.000079 2 13 0 1.622691 0.460116 0.000065 3 17 0 -0.000062 0.450134 1.627371 4 17 0 0.000064 0.450082 -1.627385 5 17 0 -2.618301 2.302167 -0.000128 6 35 0 2.763585 -1.507722 0.000132 7 35 0 -2.763601 -1.507709 -0.000086 8 17 0 2.618331 2.302149 0.000057 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5381750 0.2511519 0.1958177 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 825.9176444855 Hartrees. Warning! Br atom 6 may be hypervalent but has no d functions. Warning! Br atom 7 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 on. One-electron integrals computed using PRISM. 1 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 EigKep= 5.48D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "C:\G09W\Scratch\Gau-4440.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000007 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=31230093. 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) = -2352.41626677 A.U. after 7 cycles NFock= 7 Conv=0.22D-08 -V/T= 2.0097 1 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=0 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 0.000006800 0.000004482 -0.000000852 2 13 -0.000007348 0.000003554 0.000000861 3 17 0.000000431 0.000002232 0.000047198 4 17 -0.000000327 0.000002292 -0.000047198 5 17 0.000000265 -0.000013150 0.000000219 6 35 -0.000003172 0.000006782 -0.000000104 7 35 0.000003220 0.000006704 0.000000071 8 17 0.000000131 -0.000012897 -0.000000194 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047198 RMS 0.000014507 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000039373 RMS 0.000015909 Search for a local minimum. Step number 7 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 6 7 DE= -5.81D-07 DEPred=-4.85D-07 R= 1.20D+00 Trust test= 1.20D+00 RLast= 3.46D-03 DXMaxT set to 5.64D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00240 0.06160 0.08392 0.10141 0.11012 Eigenvalues --- 0.11823 0.12702 0.13078 0.13519 0.13520 Eigenvalues --- 0.13588 0.13588 0.13696 0.15813 0.17574 Eigenvalues --- 0.17718 0.20744 0.21167 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-2.08074534D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.40538 -0.68893 0.28880 -0.00524 Iteration 1 RMS(Cart)= 0.00041770 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34293 -0.00001 -0.00006 -0.00001 -0.00007 4.34286 R2 4.34290 -0.00001 -0.00006 0.00000 -0.00006 4.34284 R3 3.95688 -0.00001 -0.00022 0.00012 -0.00010 3.95678 R4 4.29846 0.00000 0.00003 -0.00005 -0.00002 4.29844 R5 4.34290 -0.00001 -0.00005 0.00000 -0.00006 4.34284 R6 4.34292 -0.00001 -0.00006 -0.00001 -0.00007 4.34286 R7 4.29846 0.00000 0.00003 -0.00005 -0.00002 4.29844 R8 3.95688 -0.00001 -0.00022 0.00012 -0.00010 3.95678 A1 1.57366 -0.00004 -0.00018 -0.00009 -0.00027 1.57339 A2 1.91724 0.00001 0.00012 0.00001 0.00013 1.91737 A3 1.92878 0.00001 0.00001 0.00005 0.00006 1.92883 A4 1.91725 0.00001 0.00012 0.00001 0.00013 1.91738 A5 1.92878 0.00001 0.00001 0.00004 0.00005 1.92884 A6 2.12066 -0.00001 -0.00009 -0.00003 -0.00013 2.12053 A7 1.57366 -0.00004 -0.00018 -0.00009 -0.00027 1.57339 A8 1.92878 0.00001 0.00001 0.00004 0.00006 1.92883 A9 1.91726 0.00001 0.00011 0.00001 0.00012 1.91738 A10 1.92877 0.00001 0.00001 0.00005 0.00006 1.92883 A11 1.91725 0.00001 0.00011 0.00001 0.00013 1.91737 A12 2.12065 -0.00001 -0.00009 -0.00003 -0.00012 2.12053 A13 1.56789 0.00004 0.00018 0.00009 0.00027 1.56817 A14 1.56789 0.00004 0.00018 0.00009 0.00027 1.56817 D1 0.00871 0.00000 -0.00029 0.00005 -0.00025 0.00846 D2 -1.93256 0.00000 -0.00036 0.00007 -0.00029 -1.93285 D3 1.96409 0.00000 -0.00035 0.00007 -0.00029 1.96381 D4 -0.00871 0.00000 0.00029 -0.00005 0.00025 -0.00846 D5 1.93254 0.00000 0.00037 -0.00007 0.00030 1.93284 D6 -1.96409 0.00000 0.00035 -0.00007 0.00029 -1.96380 D7 -0.00871 0.00000 0.00029 -0.00005 0.00025 -0.00846 D8 -1.96408 0.00000 0.00035 -0.00007 0.00028 -1.96380 D9 1.93255 0.00000 0.00036 -0.00007 0.00029 1.93284 D10 0.00871 0.00000 -0.00029 0.00005 -0.00025 0.00846 D11 1.96409 0.00000 -0.00035 0.00007 -0.00028 1.96380 D12 -1.93257 0.00000 -0.00036 0.00007 -0.00028 -1.93285 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.001348 0.001800 YES RMS Displacement 0.000418 0.001200 YES Predicted change in Energy=-2.499279D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.2982 -DE/DX = 0.0 ! ! R2 R(1,4) 2.2982 -DE/DX = 0.0 ! ! R3 R(1,5) 2.0939 -DE/DX = 0.0 ! ! R4 R(1,7) 2.2746 -DE/DX = 0.0 ! ! R5 R(2,3) 2.2982 -DE/DX = 0.0 ! ! R6 R(2,4) 2.2982 -DE/DX = 0.0 ! ! R7 R(2,6) 2.2746 -DE/DX = 0.0 ! ! R8 R(2,8) 2.0939 -DE/DX = 0.0 ! ! A1 A(3,1,4) 90.1641 -DE/DX = 0.0 ! ! A2 A(3,1,5) 109.8496 -DE/DX = 0.0 ! ! A3 A(3,1,7) 110.5107 -DE/DX = 0.0 ! ! A4 A(4,1,5) 109.8505 -DE/DX = 0.0 ! ! A5 A(4,1,7) 110.5111 -DE/DX = 0.0 ! ! A6 A(5,1,7) 121.5049 -DE/DX = 0.0 ! ! A7 A(3,2,4) 90.1642 -DE/DX = 0.0 ! ! A8 A(3,2,6) 110.5108 -DE/DX = 0.0 ! ! A9 A(3,2,8) 109.8511 -DE/DX = 0.0 ! ! A10 A(4,2,6) 110.5104 -DE/DX = 0.0 ! ! A11 A(4,2,8) 109.8502 -DE/DX = 0.0 ! ! A12 A(6,2,8) 121.5044 -DE/DX = 0.0 ! ! A13 A(1,3,2) 89.8337 -DE/DX = 0.0 ! ! A14 A(1,4,2) 89.8337 -DE/DX = 0.0 ! ! D1 D(4,1,3,2) 0.499 -DE/DX = 0.0 ! ! D2 D(5,1,3,2) -110.7272 -DE/DX = 0.0 ! ! D3 D(7,1,3,2) 112.5343 -DE/DX = 0.0 ! ! D4 D(3,1,4,2) -0.499 -DE/DX = 0.0 ! ! D5 D(5,1,4,2) 110.7264 -DE/DX = 0.0 ! ! D6 D(7,1,4,2) -112.534 -DE/DX = 0.0 ! ! D7 D(4,2,3,1) -0.499 -DE/DX = 0.0 ! ! D8 D(6,2,3,1) -112.5336 -DE/DX = 0.0 ! ! D9 D(8,2,3,1) 110.7272 -DE/DX = 0.0 ! ! D10 D(3,2,4,1) 0.499 -DE/DX = 0.0 ! ! D11 D(6,2,4,1) 112.534 -DE/DX = 0.0 ! ! D12 D(8,2,4,1) -110.7279 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.622437 0.461565 0.000069 2 13 0 -1.622945 0.460455 -0.000076 3 17 0 -0.000188 0.451028 -1.627382 4 17 0 -0.000314 0.450976 1.627374 5 17 0 2.617417 2.303956 0.000117 6 35 0 -2.763166 -1.507772 -0.000143 7 35 0 2.764019 -1.505871 0.000075 8 17 0 -2.619214 2.302148 -0.000067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245383 0.000000 3 Cl 2.298178 2.298163 0.000000 4 Cl 2.298164 2.298177 3.254756 0.000000 5 Cl 2.093893 4.623761 3.596381 3.596390 0.000000 6 Br 4.807474 2.274648 3.757506 3.757506 6.593933 7 Br 2.274646 4.807483 3.757514 3.757511 3.812646 8 Cl 4.623781 2.093892 3.596400 3.596393 5.236632 6 7 8 6 Br 0.000000 7 Br 5.527186 0.000000 8 Cl 3.812638 6.593953 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.622691 0.460117 -0.000079 2 13 0 1.622691 0.460116 0.000065 3 17 0 -0.000062 0.450134 1.627371 4 17 0 0.000064 0.450082 -1.627385 5 17 0 -2.618301 2.302167 -0.000128 6 35 0 2.763585 -1.507722 0.000132 7 35 0 -2.763601 -1.507709 -0.000086 8 17 0 2.618331 2.302149 0.000057 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5381750 0.2511519 0.1958177 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.59182-101.59180-101.53726-101.53725 -56.16349 Alpha occ. eigenvalues -- -56.16347 -9.52755 -9.52749 -9.47102 -9.47099 Alpha occ. eigenvalues -- -7.28552 -7.28551 -7.28464 -7.28463 -7.28121 Alpha occ. eigenvalues -- -7.28118 -7.23063 -7.23063 -7.22597 -7.22597 Alpha occ. eigenvalues -- -7.22575 -7.22575 -4.25132 -4.25131 -2.80531 Alpha occ. eigenvalues -- -2.80531 -2.80452 -2.80449 -2.80281 -2.80280 Alpha occ. eigenvalues -- -0.91065 -0.88775 -0.83720 -0.83564 -0.78016 Alpha occ. eigenvalues -- -0.77942 -0.51121 -0.50846 -0.46391 -0.43578 Alpha occ. eigenvalues -- -0.42581 -0.41239 -0.41200 -0.40141 -0.38668 Alpha occ. eigenvalues -- -0.37258 -0.35483 -0.35258 -0.35064 -0.34940 Alpha occ. eigenvalues -- -0.32294 -0.32277 -0.31974 -0.31904 Alpha virt. eigenvalues -- -0.06381 -0.04771 -0.03207 0.01409 0.01948 Alpha virt. eigenvalues -- 0.02804 0.03032 0.05137 0.08363 0.11546 Alpha virt. eigenvalues -- 0.13386 0.14620 0.14934 0.17131 0.18199 Alpha virt. eigenvalues -- 0.19677 0.27897 0.32835 0.32999 0.33493 Alpha virt. eigenvalues -- 0.33675 0.34870 0.37523 0.37702 0.37835 Alpha virt. eigenvalues -- 0.40931 0.43209 0.43771 0.47850 0.47932 Alpha virt. eigenvalues -- 0.50577 0.51283 0.52097 0.53703 0.54153 Alpha virt. eigenvalues -- 0.54403 0.55281 0.55282 0.58692 0.61769 Alpha virt. eigenvalues -- 0.61979 0.63109 0.64140 0.65058 0.65091 Alpha virt. eigenvalues -- 0.66712 0.69180 0.74053 0.79896 0.80704 Alpha virt. eigenvalues -- 0.81570 0.84440 0.84530 0.85543 0.85674 Alpha virt. eigenvalues -- 0.85769 0.86033 0.89704 0.95223 0.95323 Alpha virt. eigenvalues -- 0.97356 0.97543 1.05750 1.06516 1.09200 Alpha virt. eigenvalues -- 1.14462 1.25497 1.25846 19.15926 19.51544 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.290015 -0.043770 0.199049 0.199055 0.420041 -0.002331 2 Al -0.043770 11.290015 0.199055 0.199050 -0.004527 0.449385 3 Cl 0.199049 0.199055 16.884078 -0.050031 -0.018414 -0.018075 4 Cl 0.199055 0.199050 -0.050031 16.884078 -0.018414 -0.018075 5 Cl 0.420041 -0.004527 -0.018414 -0.018414 16.823620 -0.000003 6 Br -0.002331 0.449385 -0.018075 -0.018075 -0.000003 6.755236 7 Br 0.449385 -0.002331 -0.018075 -0.018075 -0.017278 0.000005 8 Cl -0.004527 0.420041 -0.018413 -0.018413 0.000022 -0.017278 7 8 1 Al 0.449385 -0.004527 2 Al -0.002331 0.420041 3 Cl -0.018075 -0.018413 4 Cl -0.018075 -0.018413 5 Cl -0.017278 0.000022 6 Br 0.000005 -0.017278 7 Br 6.755232 -0.000003 8 Cl -0.000003 16.823618 Mulliken charges: 1 1 Al 0.493083 2 Al 0.493082 3 Cl -0.159174 4 Cl -0.159174 5 Cl -0.185047 6 Br -0.148862 7 Br -0.148860 8 Cl -0.185046 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.493083 2 Al 0.493082 3 Cl -0.159174 4 Cl -0.159174 5 Cl -0.185047 6 Br -0.148862 7 Br -0.148860 8 Cl -0.185046 Electronic spatial extent (au): = 2830.1815 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1658 Z= 0.0000 Tot= 0.1658 Quadrupole moment (field-independent basis, Debye-Ang): XX= -116.8677 YY= -114.5133 ZZ= -102.9068 XY= 0.0001 XZ= -0.0004 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4384 YY= -3.0840 ZZ= 8.5225 XY= 0.0001 XZ= -0.0004 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0010 YYY= -115.0411 ZZZ= 0.0015 XYY= -0.0002 XXY= -37.7955 XXZ= 0.0006 XZZ= -0.0002 YZZ= -32.7087 YYZ= 0.0008 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3098.3892 YYYY= -1427.4285 ZZZZ= -521.4137 XXXY= 0.0003 XXXZ= -0.0528 YYYX= 0.0004 YYYZ= 0.0066 ZZZX= -0.0460 ZZZY= 0.0071 XXYY= -767.7606 XXZZ= -572.9201 YYZZ= -330.4031 XXYZ= 0.0030 YYXZ= -0.0170 ZZXY= -0.0001 N-N= 8.259176444855D+02 E-N=-7.235261367180D+03 KE= 2.329922828005D+03 1|1| IMPERIAL COLLEGE-CHWS-271|FOpt|RB3LYP|Gen|Al2Br2Cl4|MSM11|14-Oct- 2013|0||# opt b3lyp/gen geom=connectivity gfinput pseudo=read||msm11 - al2cl4br2 molecule 2nd optimisation||0,1|Al,1.6224373526,0.4615654314 ,0.0000687282|Al,-1.6229449555,0.4604553897,-0.0000761057|Cl,-0.000188 4162,0.4510282765,-1.6273821028|Cl,-0.0003142175,0.4509755692,1.627374 3893|Cl,2.6174174575,2.3039556297,0.0001173468|Br,-2.7631664044,-1.507 7715224,-0.0001429193|Br,2.7640192328,-1.5058709946,0.0000749655|Cl,-2 .6192140493,2.3021482205,-0.0000673019||Version=EM64W-G09RevD.01|State =1-A|HF=-2352.4162668|RMSD=2.167e-009|RMSF=1.451e-005|Dipole=-0.000004 8,0.0652153,0.0000007|Quadrupole=-4.0433541,-2.2928974,6.3362514,-0.00 06628,-0.0003108,-0.0001344|PG=C01 [X(Al2Br2Cl4)]||@ I HAVE NOT FAILED, I HAVE ONLY DISCOVERED 10,000 WAYS THAT DIDN'T WORK. -- THOMAS A. EDISON Job cpu time: 0 days 0 hours 1 minutes 59.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 14 16:04:28 2013.