Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/86323/Gau-24792.inp" -scrdir="/home/scan-user-1/run/86323/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 24793. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 25-Jan-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6341162.cx1b/rwf ------------------------------------------ # opt b3lyp/3-21g geom=connectivity nosymm ------------------------------------------ 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=5,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=5,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------- A2Cl4Br2_2_321G --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Br -2.14117 -1.15108 -0.00004 Br -0.14008 -1.29296 -0.00002 Cl -2.05198 2.57198 0.00001 Cl 1.76476 2.49155 0.00005 Cl 1.7647 -1.09278 -0.00003 Al 0.61343 0.69941 0. Al -0.90071 0.7798 0.00001 Cl -0.15649 2.77566 -0.00003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 2.295 estimate D2E/DX2 ! ! R2 R(2,6) 2.1301 estimate D2E/DX2 ! ! R3 R(2,7) 2.2079 estimate D2E/DX2 ! ! R4 R(3,7) 2.1301 estimate D2E/DX2 ! ! R5 R(4,6) 2.1301 estimate D2E/DX2 ! ! R6 R(5,6) 2.1301 estimate D2E/DX2 ! ! R7 R(6,8) 2.2144 estimate D2E/DX2 ! ! R8 R(7,8) 2.1301 estimate D2E/DX2 ! ! A1 A(6,2,7) 40.868 estimate D2E/DX2 ! ! A2 A(2,6,5) 53.4326 estimate D2E/DX2 ! ! A3 A(2,6,8) 138.9373 estimate D2E/DX2 ! ! A4 A(4,6,5) 114.5661 estimate D2E/DX2 ! ! A5 A(4,6,8) 53.064 estimate D2E/DX2 ! ! A6 A(1,7,2) 52.8693 estimate D2E/DX2 ! ! A7 A(1,7,3) 114.5661 estimate D2E/DX2 ! ! A8 A(2,7,8) 139.3991 estimate D2E/DX2 ! ! A9 A(3,7,8) 53.1655 estimate D2E/DX2 ! ! A10 A(6,8,7) 40.7956 estimate D2E/DX2 ! ! A11 L(2,6,4,8,-1) 192.0013 estimate D2E/DX2 ! ! A12 L(5,6,8,4,-1) 167.63 estimate D2E/DX2 ! ! A13 L(1,7,8,3,-1) 167.7316 estimate D2E/DX2 ! ! A14 L(2,7,3,8,-1) 192.5646 estimate D2E/DX2 ! ! A15 L(2,6,4,8,-2) 179.9997 estimate D2E/DX2 ! ! A16 L(5,6,8,4,-2) 179.9974 estimate D2E/DX2 ! ! A17 L(1,7,8,3,-2) 180.0027 estimate D2E/DX2 ! ! A18 L(2,7,3,8,-2) 179.9982 estimate D2E/DX2 ! ! D1 D(7,2,6,5) -179.9998 estimate D2E/DX2 ! ! D2 D(7,2,6,8) -0.0027 estimate D2E/DX2 ! ! D3 D(6,2,7,1) 179.9993 estimate D2E/DX2 ! ! D4 D(6,2,7,8) 0.0028 estimate D2E/DX2 ! ! D5 D(2,6,8,7) 0.0028 estimate D2E/DX2 ! ! D6 D(4,6,8,7) -179.9969 estimate D2E/DX2 ! ! D7 D(2,7,8,6) -0.0027 estimate D2E/DX2 ! ! D8 D(3,7,8,6) 179.9991 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 35 0 -2.141172 -1.151075 -0.000035 2 35 0 -0.140085 -1.292964 -0.000023 3 17 0 -2.051979 2.571985 0.000011 4 17 0 1.764761 2.491546 0.000053 5 17 0 1.764697 -1.092776 -0.000034 6 13 0 0.613433 0.699406 0.000003 7 13 0 -0.900714 0.779803 0.000011 8 17 0 -0.156493 2.775664 -0.000032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 2.006112 0.000000 3 Cl 3.724128 4.311980 0.000000 4 Cl 5.340881 4.236857 3.817588 0.000000 5 Cl 3.906304 1.915273 5.291266 3.584323 0.000000 6 Al 3.318452 2.130100 3.257449 2.130100 2.130100 7 Al 2.295000 2.207922 2.130100 3.167779 3.257449 8 Cl 4.399799 4.068661 1.906398 1.942149 4.319236 6 7 8 6 Al 0.000000 7 Al 1.516280 0.000000 8 Cl 2.214415 2.130100 0.000000 Symmetry turned off by external request. Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 0.7639593 0.4818267 0.2954729 Standard basis: 3-21G (6D, 7F) 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 2153.5956268632 Hartrees. Warning! Cl atom 3 may be hypervalent but has no d functions. Warning! Cl atom 4 may be hypervalent but has no d functions. Warning! Cl atom 5 may be hypervalent but has no d functions. Warning! Cl atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 124 RedAO= T EigKep= 7.00D-04 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 ExpMin= 6.39D-02 ExpMax= 6.10D+03 ExpMxC= 6.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31078055. 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) = -7436.59309555 A.U. after 16 cycles NFock= 16 Conv=0.17D-08 -V/T= 1.9979 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -479.64727-479.58514-100.92818-100.85954-100.85284 Alpha occ. eigenvalues -- -100.84923 -62.21262 -62.14553 -55.81715 -55.81095 Alpha occ. eigenvalues -- -55.80882 -55.74762 -55.74583 -55.74411 -55.68553 Alpha occ. eigenvalues -- -55.67842 -9.51480 -9.44098 -9.43674 -9.43278 Alpha occ. eigenvalues -- -8.74970 -8.67207 -7.29143 -7.27295 -7.26658 Alpha occ. eigenvalues -- -7.20942 -7.20405 -7.20294 -7.20076 -7.19849 Alpha occ. eigenvalues -- -7.19781 -7.19542 -7.19313 -7.19012 -6.55437 Alpha occ. eigenvalues -- -6.52891 -6.51825 -6.46492 -6.45486 -6.44814 Alpha occ. eigenvalues -- -4.21581 -4.18862 -2.79761 -2.75882 -2.74488 Alpha occ. eigenvalues -- -2.73325 -2.72503 -2.72085 -2.64698 -2.64010 Alpha occ. eigenvalues -- -2.63070 -2.61233 -2.61143 -2.55982 -2.55583 Alpha occ. eigenvalues -- -2.54996 -2.54232 -2.54227 -1.10228 -1.09547 Alpha occ. eigenvalues -- -0.97072 -0.96527 -0.79098 -0.75610 -0.62286 Alpha occ. eigenvalues -- -0.57624 -0.57317 -0.55389 -0.51757 -0.50098 Alpha occ. eigenvalues -- -0.47235 -0.43158 -0.39670 -0.38606 -0.38393 Alpha occ. eigenvalues -- -0.34019 -0.32965 -0.32224 -0.30293 -0.29092 Alpha occ. eigenvalues -- -0.24426 -0.18915 Alpha virt. eigenvalues -- -0.05832 -0.02410 0.00296 0.02969 0.04283 Alpha virt. eigenvalues -- 0.05596 0.11575 0.11750 0.14271 0.14369 Alpha virt. eigenvalues -- 0.14505 0.20176 0.22730 0.24109 0.25433 Alpha virt. eigenvalues -- 0.45717 0.49062 0.50106 0.50988 0.52720 Alpha virt. eigenvalues -- 0.55258 0.55494 0.55516 0.56904 0.59102 Alpha virt. eigenvalues -- 0.62187 0.62307 0.63888 0.64927 0.66622 Alpha virt. eigenvalues -- 0.69260 0.70167 0.71432 0.80315 0.81357 Alpha virt. eigenvalues -- 0.83501 0.88297 0.90523 0.98333 1.02085 Alpha virt. eigenvalues -- 25.17270 25.43705 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Br 35.590555 -0.610649 -0.017296 -0.000407 0.068078 -0.105849 2 Br -0.610649 37.266302 0.009361 0.013088 -0.849032 -0.428513 3 Cl -0.017296 0.009361 17.721054 0.065097 -0.000473 -0.042959 4 Cl -0.000407 0.013088 0.065097 17.683189 -0.018537 -0.059876 5 Cl 0.068078 -0.849032 -0.000473 -0.018537 18.033871 -0.111472 6 Al -0.105849 -0.428513 -0.042959 -0.059876 -0.111472 13.202531 7 Al 0.093580 -0.600561 -0.051612 -0.049407 0.030949 0.848362 8 Cl 0.005942 0.036160 -0.595528 -0.530021 0.005475 -0.411432 7 8 1 Br 0.093580 0.005942 2 Br -0.600561 0.036160 3 Cl -0.051612 -0.595528 4 Cl -0.049407 -0.530021 5 Cl 0.030949 0.005475 6 Al 0.848362 -0.411432 7 Al 13.139882 -0.464142 8 Cl -0.464142 18.905962 Mulliken charges: 1 1 Br -0.023954 2 Br 0.163844 3 Cl -0.087645 4 Cl -0.103126 5 Cl -0.158859 6 Al 0.109208 7 Al 0.052950 8 Cl 0.047583 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Br -0.023954 2 Br 0.163844 3 Cl -0.087645 4 Cl -0.103126 5 Cl -0.158859 6 Al 0.109208 7 Al 0.052950 8 Cl 0.047583 Electronic spatial extent (au): = 3267.1171 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7431 Y= -1.1304 Z= 0.0000 Tot= 1.3528 Quadrupole moment (field-independent basis, Debye-Ang): XX= -119.2099 YY= -110.8462 ZZ= -115.7915 XY= 1.0184 XZ= 0.0000 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.9273 YY= 4.4363 ZZ= -0.5090 XY= 1.0184 XZ= 0.0000 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 81.0002 YYY= -184.2427 ZZZ= 0.0028 XYY= 25.2203 XXY= -66.9094 XXZ= 0.0012 XZZ= 29.0367 YZZ= -63.6209 YYZ= 0.0004 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1562.1496 YYYY= -2164.3522 ZZZZ= -165.6362 XXXY= 1.2179 XXXZ= -0.0045 YYYX= -6.1416 YYYZ= -0.0090 ZZZX= -0.0045 ZZZY= -0.0083 XXYY= -667.4203 XXZZ= -286.0056 YYZZ= -391.5743 XXYZ= -0.0030 YYXZ= -0.0018 ZZXY= -2.4899 N-N= 2.153595626863D+03 E-N=-2.208756922756D+04 KE= 7.452605647743D+03 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.383238953 -0.004248160 -0.000001428 2 35 -0.020983374 -0.349531927 -0.000000535 3 17 -0.304510224 0.026377617 0.000001960 4 17 0.275253859 0.018001143 0.000007223 5 17 0.402940045 -0.000812919 -0.000001417 6 13 0.675376641 0.011775464 -0.000001308 7 13 -0.681253699 0.029237730 0.000006095 8 17 0.036415706 0.269201053 -0.000010590 ------------------------------------------------------------------- Cartesian Forces: Max 0.681253699 RMS 0.257908605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.806533211 RMS 0.420036328 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 --- 0.01718 0.02328 0.02355 0.02603 0.02888 Eigenvalues --- 0.10925 0.13281 0.13579 0.13678 0.15080 Eigenvalues --- 0.15475 0.17417 0.21222 0.23125 0.23125 Eigenvalues --- 0.23125 0.24189 0.25000 RFO step: Lambda=-2.33369986D+00 EMin= 1.71848458D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.315 Iteration 1 RMS(Cart)= 0.12889949 RMS(Int)= 0.00211000 Iteration 2 RMS(Cart)= 0.00197416 RMS(Int)= 0.00004427 Iteration 3 RMS(Cart)= 0.00000239 RMS(Int)= 0.00004426 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004426 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.33692 0.21071 0.00000 0.02715 0.02715 4.36408 R2 4.02531 0.42284 0.00000 0.05330 0.05323 4.07853 R3 4.17237 0.42453 0.00000 0.05417 0.05421 4.22658 R4 4.02531 0.18678 0.00000 0.02293 0.02293 4.04823 R5 4.02531 0.16392 0.00000 0.02012 0.02012 4.04542 R6 4.02531 0.21847 0.00000 0.02681 0.02681 4.05212 R7 4.18464 0.33726 0.00000 0.04219 0.04214 4.22678 R8 4.02531 0.34517 0.00000 0.04239 0.04247 4.06777 A1 0.71328 0.79095 0.00000 0.09666 0.09652 0.80980 A2 0.93258 0.79412 0.00000 0.09732 0.09735 1.02993 A3 2.42491 -0.78942 0.00000 -0.09662 -0.09668 2.32823 A4 1.99956 -0.56398 0.00000 -0.06810 -0.06810 1.93146 A5 0.92614 0.55927 0.00000 0.06739 0.06742 0.99356 A6 0.92274 0.80222 0.00000 0.09822 0.09819 1.02094 A7 1.99956 -0.59058 0.00000 -0.07136 -0.07136 1.92819 A8 2.43297 -0.80653 0.00000 -0.09866 -0.09860 2.33437 A9 0.92791 0.59489 0.00000 0.07180 0.07177 0.99969 A10 0.71202 0.80500 0.00000 0.09862 0.09876 0.81078 A11 3.35105 -0.23015 0.00000 -0.02923 -0.02926 3.32180 A12 2.92570 -0.00471 0.00000 -0.00070 -0.00067 2.92502 A13 2.92747 0.00431 0.00000 0.00044 0.00041 2.92788 A14 3.36089 -0.21164 0.00000 -0.02686 -0.02683 3.33406 A15 3.14159 -0.00001 0.00000 0.00000 0.00000 3.14159 A16 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A17 3.14164 0.00000 0.00000 0.00000 0.00000 3.14164 A18 3.14156 0.00001 0.00000 0.00000 0.00000 3.14156 D1 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D2 -0.00005 0.00001 0.00000 0.00000 0.00000 -0.00005 D3 3.14158 0.00001 0.00000 0.00000 0.00000 3.14158 D4 0.00005 -0.00002 0.00000 0.00000 0.00000 0.00005 D5 0.00005 -0.00001 0.00000 0.00000 0.00000 0.00005 D6 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D7 -0.00005 0.00001 0.00000 0.00000 0.00000 -0.00005 D8 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 Item Value Threshold Converged? Maximum Force 0.806533 0.000450 NO RMS Force 0.420036 0.000300 NO Maximum Displacement 0.396575 0.001800 NO RMS Displacement 0.129777 0.001200 NO Predicted change in Energy=-7.240645D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -2.351031 -1.106772 -0.000035 2 35 0 -0.136450 -1.288310 -0.000024 3 17 0 -2.204062 2.548656 0.000009 4 17 0 1.914110 2.470290 0.000055 5 17 0 1.969565 -1.053563 -0.000034 6 13 0 0.723255 0.691341 0.000004 7 13 0 -1.007640 0.771655 0.000012 8 17 0 -0.155299 2.748290 -0.000034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 2.222009 0.000000 3 Cl 3.658381 4.358592 0.000000 4 Cl 5.566579 4.281574 4.118917 0.000000 5 Cl 4.320923 2.119058 5.513179 3.524290 0.000000 6 Al 3.561523 2.158266 3.466815 2.140747 2.144290 7 Al 2.309369 2.236611 2.142231 3.379643 3.492159 8 Cl 4.436524 4.036644 2.058467 2.087998 4.355356 6 7 8 6 Al 0.000000 7 Al 1.732758 0.000000 8 Cl 2.236715 2.152573 0.000000 Symmetry turned off by external request. Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 0.6570613 0.4770407 0.2763817 Standard basis: 3-21G (6D, 7F) 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 2056.3714662912 Hartrees. Warning! Cl atom 3 may be hypervalent but has no d functions. Warning! Cl atom 4 may be hypervalent but has no d functions. Warning! Cl atom 5 may be hypervalent but has no d functions. Warning! Cl atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 124 RedAO= T EigKep= 1.38D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.047462 0.005193 0.000000 Rot= 0.999992 0.000000 0.000000 0.004065 Ang= -0.47 deg. ExpMin= 6.39D-02 ExpMax= 6.10D+03 ExpMxC= 6.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31078055. 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) = -7437.11971324 A.U. after 30 cycles NFock= 30 Conv=0.40D-08 -V/T= 1.9984 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.168698052 -0.016753648 -0.000000358 2 35 -0.028143589 -0.316349794 -0.000002560 3 17 -0.170110838 0.035078817 -0.000000037 4 17 0.152911012 0.030615451 0.000003285 5 17 0.194775242 -0.018256117 -0.000000503 6 13 0.348715311 0.024458673 0.000000405 7 13 -0.352551183 0.012356910 0.000004722 8 17 0.023102097 0.248849708 -0.000004955 ------------------------------------------------------------------- Cartesian Forces: Max 0.352551183 RMS 0.148810907 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.368817518 RMS 0.204214180 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= -5.27D-01 DEPred=-7.24D-01 R= 7.27D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 7.27D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.25601754 RMS(Int)= 0.00835813 Iteration 2 RMS(Cart)= 0.00805395 RMS(Int)= 0.00025877 Iteration 3 RMS(Cart)= 0.00004130 RMS(Int)= 0.00025809 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025809 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.36408 0.11176 0.05431 0.00000 0.05431 4.41838 R2 4.07853 0.29930 0.10645 0.00000 0.10606 4.18459 R3 4.22658 0.28067 0.10843 0.00000 0.10860 4.33518 R4 4.04823 0.12410 0.04585 0.00000 0.04585 4.09408 R5 4.04542 0.11050 0.04024 0.00000 0.04024 4.08566 R6 4.05212 0.12806 0.05363 0.00000 0.05363 4.10575 R7 4.22678 0.23794 0.08428 0.00000 0.08411 4.31089 R8 4.06777 0.24865 0.08494 0.00000 0.08532 4.15310 A1 0.80980 0.35869 0.19304 0.00000 0.19218 1.00198 A2 1.02993 0.35115 0.19470 0.00000 0.19487 1.22480 A3 2.32823 -0.36414 -0.19336 0.00000 -0.19369 2.13454 A4 1.93146 -0.26110 -0.13619 0.00000 -0.13619 1.79527 A5 0.99356 0.27410 0.13484 0.00000 0.13501 1.12857 A6 1.02094 0.32880 0.19639 0.00000 0.19622 1.21716 A7 1.92819 -0.26206 -0.14273 0.00000 -0.14273 1.78546 A8 2.33437 -0.36336 -0.19720 0.00000 -0.19687 2.13750 A9 0.99969 0.29662 0.14354 0.00000 0.14338 1.14306 A10 0.81078 0.36882 0.19752 0.00000 0.19838 1.00916 A11 3.32180 -0.09005 -0.05851 0.00000 -0.05868 3.26312 A12 2.92502 0.01300 -0.00135 0.00000 -0.00118 2.92384 A13 2.92788 0.03456 0.00082 0.00000 0.00065 2.92853 A14 3.33406 -0.06675 -0.05366 0.00000 -0.05349 3.28057 A15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14158 A16 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A17 3.14164 0.00000 0.00000 0.00000 0.00000 3.14164 A18 3.14156 0.00000 0.00000 0.00000 0.00000 3.14157 D1 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D2 -0.00005 0.00001 0.00000 0.00000 0.00000 -0.00004 D3 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D4 0.00005 -0.00001 0.00000 0.00000 0.00000 0.00004 D5 0.00005 -0.00001 0.00000 0.00000 0.00000 0.00004 D6 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D7 -0.00005 0.00001 0.00000 0.00000 0.00000 -0.00004 D8 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 Item Value Threshold Converged? Maximum Force 0.368818 0.000450 NO RMS Force 0.204214 0.000300 NO Maximum Displacement 0.782421 0.001800 NO RMS Displacement 0.259525 0.001200 NO Predicted change in Energy=-5.937002D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -2.765070 -1.004579 -0.000033 2 35 0 -0.129466 -1.265370 -0.000025 3 17 0 -2.507480 2.495738 0.000006 4 17 0 2.212035 2.422435 0.000059 5 17 0 2.374373 -0.962791 -0.000034 6 13 0 0.943178 0.671888 0.000005 7 13 0 -1.221870 0.751919 0.000013 8 17 0 -0.153251 2.672347 -0.000038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 2.648475 0.000000 3 Cl 3.509783 4.449818 0.000000 4 Cl 6.042847 4.368356 4.720083 0.000000 5 Cl 5.139612 2.522055 5.982800 3.389116 0.000000 6 Al 4.069600 2.214392 3.903007 2.162040 2.172669 7 Al 2.338108 2.294080 2.166494 3.818682 3.984117 8 Cl 4.510142 3.937789 2.360844 2.378452 4.427539 6 7 8 6 Al 0.000000 7 Al 2.166527 0.000000 8 Cl 2.281226 2.197724 0.000000 Symmetry turned off by external request. Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 0.5927811 0.4077112 0.2415646 Standard basis: 3-21G (6D, 7F) 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1905.4197155903 Hartrees. Warning! Cl atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 124 RedAO= T EigKep= 3.75D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.093331 0.016574 0.000000 Rot= 0.999972 0.000000 0.000000 0.007528 Ang= -0.86 deg. ExpMin= 6.39D-02 ExpMax= 6.10D+03 ExpMxC= 6.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31078055. 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. EnCoef did 100 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7437.62509574 A.U. after 24 cycles NFock= 24 Conv=0.67D-08 -V/T= 1.9988 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.089610203 0.006232006 -0.000000411 2 35 -0.004433095 -0.157782264 -0.000004740 3 17 -0.120405584 0.012677911 0.000001869 4 17 0.114020455 0.002096554 0.000004823 5 17 0.111000833 -0.002742548 -0.000001139 6 13 0.135287017 0.001865621 0.000005520 7 13 -0.143031547 0.009627967 0.000006504 8 17 -0.002827877 0.128024753 -0.000012425 ------------------------------------------------------------------- Cartesian Forces: Max 0.157782264 RMS 0.073095495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.184611633 RMS 0.109604657 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 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Linear search step of 1.200 exceeds DXMaxT= 0.505 scaled by 0.841 Quartic linear search produced a step of 1.68181. Iteration 1 RMS(Cart)= 0.30530639 RMS(Int)= 0.05932924 Iteration 2 RMS(Cart)= 0.13456097 RMS(Int)= 0.00362231 Iteration 3 RMS(Cart)= 0.00413030 RMS(Int)= 0.00077788 Iteration 4 RMS(Cart)= 0.00000084 RMS(Int)= 0.00077788 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.41838 0.05447 0.09134 0.00000 0.09134 4.50972 R2 4.18459 0.15057 0.17838 0.00000 0.17741 4.36200 R3 4.33518 0.15629 0.18264 0.00000 0.18263 4.51781 R4 4.09408 0.08165 0.07711 0.00000 0.07711 4.17119 R5 4.08566 0.06862 0.06767 0.00000 0.06767 4.15334 R6 4.10575 0.07518 0.09019 0.00000 0.09019 4.19594 R7 4.31089 0.15145 0.14146 0.00000 0.14149 4.45238 R8 4.15310 0.13597 0.14350 0.00000 0.14447 4.29757 A1 1.00198 0.17054 0.32321 0.00000 0.32039 1.32238 A2 1.22480 0.16636 0.32773 0.00000 0.32815 1.55295 A3 2.13454 -0.17406 -0.32575 0.00000 -0.32659 1.80796 A4 1.79527 -0.17691 -0.22905 0.00000 -0.22905 1.56622 A5 1.12857 0.18461 0.22706 0.00000 0.22748 1.35605 A6 1.21716 0.15791 0.33000 0.00000 0.32957 1.54673 A7 1.78546 -0.17040 -0.24004 0.00000 -0.24004 1.54542 A8 2.13750 -0.17069 -0.33110 0.00000 -0.33024 1.80726 A9 1.14306 0.18318 0.24113 0.00000 0.24070 1.38377 A10 1.00916 0.17421 0.33363 0.00000 0.33643 1.34559 A11 3.26312 0.01055 -0.09869 0.00000 -0.09911 3.16401 A12 2.92384 0.00770 -0.00199 0.00000 -0.00157 2.92228 A13 2.92853 0.01278 0.00109 0.00000 0.00066 2.92919 A14 3.28057 0.01249 -0.08996 0.00000 -0.08953 3.19103 A15 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 A16 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A17 3.14164 0.00000 0.00000 0.00000 0.00000 3.14163 A18 3.14157 0.00000 0.00001 0.00000 0.00000 3.14157 D1 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D2 -0.00004 0.00000 0.00001 0.00000 0.00001 -0.00004 D3 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D4 0.00004 0.00000 -0.00001 0.00000 -0.00001 0.00004 D5 0.00004 0.00000 -0.00001 0.00000 -0.00001 0.00004 D6 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D7 -0.00004 0.00000 0.00001 0.00000 0.00001 -0.00004 D8 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 Item Value Threshold Converged? Maximum Force 0.184612 0.000450 NO RMS Force 0.109605 0.000300 NO Maximum Displacement 1.261165 0.001800 NO RMS Displacement 0.431813 0.001200 NO Predicted change in Energy=-1.397132D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -3.432450 -0.792616 -0.000031 2 35 0 -0.118575 -1.185439 -0.000024 3 17 0 -3.008997 2.388685 0.000001 4 17 0 2.704200 2.326615 0.000063 5 17 0 3.028754 -0.773501 -0.000034 6 13 0 1.307728 0.629438 0.000007 7 13 0 -1.577359 0.708630 0.000013 8 17 0 -0.150854 2.479775 -0.000042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 3.337076 0.000000 3 Cl 3.209359 4.596618 0.000000 4 Cl 6.883900 4.505840 5.713534 0.000000 5 Cl 6.461232 3.174173 6.815706 3.117059 0.000000 6 Al 4.948891 2.308272 4.661444 2.197851 2.220398 7 Al 2.386442 2.390721 2.207300 4.577076 4.838696 8 Cl 4.634374 3.665357 2.859594 2.859159 4.549034 6 7 8 6 Al 0.000000 7 Al 2.886173 0.000000 8 Cl 2.356100 2.274175 0.000000 Symmetry turned off by external request. Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 0.6673360 0.2734404 0.1939639 Standard basis: 3-21G (6D, 7F) 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1737.3852664078 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 off. One-electron integrals computed using PRISM. NBasis= 124 RedAO= T EigKep= 4.33D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.149924 0.046298 0.000000 Rot= 0.999939 0.000000 0.000000 0.011024 Ang= 1.26 deg. ExpMin= 6.39D-02 ExpMax= 6.10D+03 ExpMxC= 6.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31078055. 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) = -7438.02374207 A.U. after 15 cycles NFock= 15 Conv=0.92D-08 -V/T= 1.9992 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 0.000402151 -0.010270269 0.000000352 2 35 -0.007194425 -0.022406772 0.000000561 3 17 -0.022479986 0.014699355 0.000001611 4 17 0.022886729 0.011671967 0.000002487 5 17 0.005605065 -0.012156218 -0.000000711 6 13 0.087571759 0.022862685 -0.000000653 7 13 -0.092809709 0.007813978 -0.000001729 8 17 0.006018417 -0.012214726 -0.000001918 ------------------------------------------------------------------- Cartesian Forces: Max 0.092809709 RMS 0.028337069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.066273290 RMS 0.031786791 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 ITU= 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01715 0.02251 0.02355 0.02570 0.02821 Eigenvalues --- 0.10961 0.12459 0.13408 0.13774 0.13987 Eigenvalues --- 0.16222 0.17677 0.20473 0.23049 0.23125 Eigenvalues --- 0.23125 0.23457 0.56760 RFO step: Lambda=-7.76302962D-02 EMin= 1.71488301D-02 Quartic linear search produced a step of 0.26173. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.853 Iteration 1 RMS(Cart)= 0.17361949 RMS(Int)= 0.01302042 Iteration 2 RMS(Cart)= 0.01496244 RMS(Int)= 0.00053452 Iteration 3 RMS(Cart)= 0.00015464 RMS(Int)= 0.00052376 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00052376 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.50972 0.00615 0.02391 -0.03181 -0.00791 4.50182 R2 4.36200 0.04640 0.04643 0.06816 0.11412 4.47612 R3 4.51781 0.03694 0.04780 0.02403 0.07141 4.58922 R4 4.17119 0.02577 0.02018 0.03351 0.05369 4.22489 R5 4.15334 0.02355 0.01771 0.03462 0.05234 4.20567 R6 4.19594 0.01203 0.02361 -0.00934 0.01427 4.21021 R7 4.45238 0.03010 0.03703 -0.00132 0.03613 4.48852 R8 4.29757 0.03766 0.03781 0.03856 0.07686 4.37442 A1 1.32238 0.06217 0.08386 0.12492 0.20670 1.52908 A2 1.55295 0.01765 0.08589 -0.08608 -0.00016 1.55279 A3 1.80796 -0.06448 -0.08548 -0.13188 -0.21742 1.59054 A4 1.56622 -0.00448 -0.05995 0.14441 0.08446 1.65068 A5 1.35605 0.05132 0.05954 0.07355 0.13312 1.48917 A6 1.54673 0.01412 0.08626 -0.08963 -0.00342 1.54331 A7 1.54542 0.00138 -0.06283 0.16006 0.09724 1.64266 A8 1.80726 -0.06396 -0.08643 -0.13072 -0.21706 1.59020 A9 1.38377 0.04846 0.06300 0.06029 0.12324 1.50701 A10 1.34559 0.06627 0.08805 0.13768 0.22778 1.57336 A11 3.16401 -0.01317 -0.02594 -0.05833 -0.08430 3.07971 A12 2.92228 0.04684 -0.00041 0.21796 0.21758 3.13985 A13 2.92919 0.04984 0.00017 0.22035 0.22048 3.14967 A14 3.19103 -0.01550 -0.02343 -0.07043 -0.09382 3.09722 A15 3.14158 0.00000 0.00000 -0.00003 -0.00003 3.14155 A16 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A17 3.14163 0.00000 0.00000 -0.00001 -0.00001 3.14162 A18 3.14157 0.00000 0.00000 0.00002 0.00002 3.14159 D1 -3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D2 -0.00004 0.00000 0.00000 0.00001 0.00001 -0.00003 D3 3.14158 0.00000 0.00000 0.00001 0.00000 3.14159 D4 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00003 D5 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00003 D6 -3.14154 0.00000 0.00000 0.00001 0.00001 -3.14153 D7 -0.00004 0.00000 0.00000 0.00001 0.00001 -0.00003 D8 3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14156 Item Value Threshold Converged? Maximum Force 0.066273 0.000450 NO RMS Force 0.031787 0.000300 NO Maximum Displacement 0.506707 0.001800 NO RMS Displacement 0.183912 0.001200 NO Predicted change in Energy=-7.468479D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -3.486821 -0.929059 -0.000025 2 35 0 -0.133057 -1.013284 -0.000013 3 17 0 -3.260602 2.445437 0.000007 4 17 0 2.972338 2.369476 0.000089 5 17 0 3.087446 -0.900828 -0.000043 6 13 0 1.520351 0.682826 -0.000002 7 13 0 -1.799813 0.752951 -0.000004 8 17 0 -0.147395 2.374068 -0.000056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 3.354821 0.000000 3 Cl 3.382070 4.663077 0.000000 4 Cl 7.252659 4.592008 6.233403 0.000000 5 Cl 6.574327 3.222466 7.176016 3.272330 0.000000 6 Al 5.260223 2.368659 5.095518 2.225546 2.227947 7 Al 2.382258 2.428510 2.235714 5.038509 5.159485 8 Cl 4.697065 3.387382 3.114025 3.119736 4.603166 6 7 8 6 Al 0.000000 7 Al 3.320904 0.000000 8 Cl 2.375221 2.314845 0.000000 Symmetry turned off by external request. Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 0.6721733 0.2482590 0.1812986 Standard basis: 3-21G (6D, 7F) 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1695.8506487629 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 off. One-electron integrals computed using PRISM. NBasis= 124 RedAO= T EigKep= 4.35D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.010395 0.007964 0.000005 Rot= 0.999997 0.000000 0.000000 -0.002608 Ang= 0.30 deg. ExpMin= 6.39D-02 ExpMax= 6.10D+03 ExpMxC= 6.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31078055. 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) = -7438.09993960 A.U. after 14 cycles NFock= 14 Conv=0.59D-08 -V/T= 1.9992 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 0.001231692 -0.001828594 -0.000000060 2 35 -0.002940320 -0.013675784 0.000001044 3 17 0.000877014 0.002408305 0.000000797 4 17 -0.000721223 0.001120863 0.000001006 5 17 0.001420911 -0.003472872 -0.000000933 6 13 0.059134222 0.015014181 0.000000261 7 13 -0.063390655 0.007093427 -0.000000901 8 17 0.004388360 -0.006659525 -0.000001214 ------------------------------------------------------------------- Cartesian Forces: Max 0.063390655 RMS 0.018345685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033571747 RMS 0.015197519 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 -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -7.62D-02 DEPred=-7.47D-02 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 6.18D-01 DXNew= 8.4853D-01 1.8532D+00 Trust test= 1.02D+00 RLast= 6.18D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01746 0.02155 0.02355 0.02567 0.02866 Eigenvalues --- 0.09986 0.11123 0.13497 0.13533 0.15499 Eigenvalues --- 0.17830 0.18121 0.20176 0.23080 0.23124 Eigenvalues --- 0.23298 0.24468 0.49739 RFO step: Lambda=-2.76664033D-02 EMin= 1.74594194D-02 Quartic linear search produced a step of 1.25329. Iteration 1 RMS(Cart)= 0.16059858 RMS(Int)= 0.05466434 Iteration 2 RMS(Cart)= 0.08392245 RMS(Int)= 0.00475178 Iteration 3 RMS(Cart)= 0.00397008 RMS(Int)= 0.00349662 Iteration 4 RMS(Cart)= 0.00000506 RMS(Int)= 0.00349662 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00349662 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.50182 0.00042 -0.00991 -0.04671 -0.05662 4.44520 R2 4.47612 0.03008 0.14302 0.11431 0.25310 4.72922 R3 4.58922 0.02625 0.08950 0.12691 0.21304 4.80226 R4 4.22489 0.00125 0.06729 -0.08640 -0.01910 4.20578 R5 4.20567 0.00038 0.06559 -0.08457 -0.01897 4.18670 R6 4.21021 0.00347 0.01788 -0.01680 0.00108 4.21129 R7 4.48852 0.01399 0.04529 0.00013 0.04902 4.53753 R8 4.37442 0.01955 0.09632 0.02693 0.12765 4.50208 A1 1.52908 0.02745 0.25906 0.03956 0.28513 1.81421 A2 1.55279 0.01356 -0.00020 0.08223 0.08254 1.63533 A3 1.59054 -0.03029 -0.27249 -0.05935 -0.33286 1.25767 A4 1.65068 0.00285 0.10585 0.07830 0.18415 1.83483 A5 1.48917 0.01387 0.16684 -0.10117 0.06618 1.55535 A6 1.54331 0.01289 -0.00429 0.09323 0.08810 1.63141 A7 1.64266 0.00480 0.12187 0.07369 0.19555 1.83821 A8 1.59020 -0.03074 -0.27204 -0.06892 -0.33926 1.25095 A9 1.50701 0.01305 0.15446 -0.09800 0.05561 1.56262 A10 1.57336 0.03357 0.28547 0.08871 0.38699 1.96036 A11 3.07971 -0.01641 -0.10565 -0.16052 -0.26668 2.81303 A12 3.13985 0.01673 0.27269 -0.02287 0.25033 3.39018 A13 3.14967 0.01785 0.27633 -0.02431 0.25116 3.40083 A14 3.09722 -0.01769 -0.11758 -0.16692 -0.28365 2.81357 A15 3.14155 0.00000 -0.00003 -0.00005 -0.00008 3.14147 A16 3.14155 0.00000 0.00000 -0.00004 -0.00003 3.14152 A17 3.14162 0.00000 -0.00001 0.00001 -0.00001 3.14161 A18 3.14159 0.00000 0.00003 0.00003 0.00006 3.14166 D1 -3.14158 0.00000 0.00001 0.00005 0.00007 -3.14151 D2 -0.00003 0.00000 0.00001 0.00001 0.00002 -0.00001 D3 3.14159 0.00000 0.00001 -0.00002 -0.00002 3.14157 D4 0.00003 0.00000 -0.00001 -0.00001 -0.00002 0.00001 D5 0.00003 0.00000 -0.00001 -0.00001 -0.00002 0.00001 D6 -3.14153 0.00000 0.00002 0.00004 0.00006 -3.14146 D7 -0.00003 0.00000 0.00001 0.00001 0.00002 -0.00001 D8 3.14156 0.00000 -0.00002 -0.00003 -0.00005 3.14152 Item Value Threshold Converged? Maximum Force 0.033572 0.000450 NO RMS Force 0.015198 0.000300 NO Maximum Displacement 0.630924 0.001800 NO RMS Displacement 0.236286 0.001200 NO Predicted change in Energy=-2.672167D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -3.705011 -1.010506 -0.000018 2 35 0 -0.143227 -0.839892 0.000052 3 17 0 -3.338185 2.611483 0.000013 4 17 0 3.063977 2.533699 0.000168 5 17 0 3.310342 -0.986394 -0.000118 6 13 0 1.839189 0.687525 -0.000008 7 13 0 -2.133683 0.739988 -0.000032 8 17 0 -0.140954 2.045685 -0.000103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 3.565869 0.000000 3 Cl 3.640517 4.703164 0.000000 4 Cl 7.640720 4.654812 6.402635 0.000000 5 Cl 7.015395 3.456675 7.559606 3.528705 0.000000 6 Al 5.798402 2.502594 5.523298 2.215506 2.228519 7 Al 2.352297 2.541247 2.225605 5.498461 5.711200 8 Cl 4.694976 2.885578 3.246909 3.241874 4.594012 6 7 8 6 Al 0.000000 7 Al 3.973219 0.000000 8 Cl 2.401160 2.382396 0.000000 Symmetry turned off by external request. Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 0.6776739 0.2195087 0.1658027 Standard basis: 3-21G (6D, 7F) 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1647.1147129739 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 off. One-electron integrals computed using PRISM. NBasis= 124 RedAO= T EigKep= 4.42D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.046633 0.019508 0.000019 Rot= 1.000000 0.000002 0.000000 -0.000029 Ang= 0.00 deg. ExpMin= 6.39D-02 ExpMax= 6.10D+03 ExpMxC= 6.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31078055. 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) = -7438.12400322 A.U. after 14 cycles NFock= 14 Conv=0.26D-08 -V/T= 1.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 0.003843627 0.003360301 -0.000000979 2 35 0.001434809 -0.046408767 0.000004377 3 17 0.002752738 -0.005822775 0.000000182 4 17 -0.001919801 -0.005989714 0.000000621 5 17 -0.005534344 0.005837886 -0.000001023 6 13 0.012210325 0.001546546 0.000000875 7 13 -0.013289847 0.004268656 0.000001225 8 17 0.000502493 0.043207866 -0.000005279 ------------------------------------------------------------------- Cartesian Forces: Max 0.046408767 RMS 0.013755528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026942869 RMS 0.012183966 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 -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -2.41D-02 DEPred=-2.67D-02 R= 9.01D-01 TightC=F SS= 1.41D+00 RLast= 9.80D-01 DXNew= 1.4270D+00 2.9402D+00 Trust test= 9.01D-01 RLast= 9.80D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01748 0.02051 0.02355 0.02564 0.02897 Eigenvalues --- 0.09342 0.11244 0.13533 0.14496 0.15479 Eigenvalues --- 0.18165 0.19155 0.20556 0.23077 0.23125 Eigenvalues --- 0.23684 0.24912 0.49824 RFO step: Lambda=-1.00437794D-02 EMin= 1.74794583D-02 Quartic linear search produced a step of -0.29447. Iteration 1 RMS(Cart)= 0.07500091 RMS(Int)= 0.00275761 Iteration 2 RMS(Cart)= 0.00392931 RMS(Int)= 0.00105597 Iteration 3 RMS(Cart)= 0.00000240 RMS(Int)= 0.00105597 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00105597 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.44520 -0.00507 0.01667 -0.03891 -0.02224 4.42296 R2 4.72922 0.01575 -0.07453 0.13615 0.06279 4.79201 R3 4.80226 0.01748 -0.06273 0.15483 0.09297 4.89523 R4 4.20578 -0.00639 0.00563 -0.01889 -0.01326 4.19252 R5 4.18670 -0.00605 0.00559 -0.01872 -0.01314 4.17356 R6 4.21129 -0.00804 -0.00032 -0.02252 -0.02284 4.18845 R7 4.53753 0.01425 -0.01443 0.08002 0.06465 4.60218 R8 4.50208 0.01443 -0.03759 0.08002 0.04121 4.54329 A1 1.81421 -0.02390 -0.08396 -0.02979 -0.10962 1.70459 A2 1.63533 -0.01419 -0.02430 -0.03801 -0.06248 1.57285 A3 1.25767 0.02564 0.09802 0.01472 0.11307 1.37075 A4 1.83483 -0.00147 -0.05422 0.02581 -0.02841 1.80641 A5 1.55535 -0.00997 -0.01949 -0.00252 -0.02217 1.53318 A6 1.63141 -0.01407 -0.02594 -0.03803 -0.06370 1.56770 A7 1.83821 -0.00020 -0.05758 0.03689 -0.02069 1.81752 A8 1.25095 0.02521 0.09990 0.01154 0.11091 1.36186 A9 1.56262 -0.01094 -0.01637 -0.01040 -0.02651 1.53611 A10 1.96036 -0.02694 -0.11396 0.00353 -0.11437 1.84599 A11 2.81303 0.01566 0.07853 0.01220 0.09090 2.90393 A12 3.39018 -0.01145 -0.07371 0.02329 -0.05059 3.33959 A13 3.40083 -0.01114 -0.07396 0.02649 -0.04721 3.35362 A14 2.81357 0.01427 0.08352 0.00114 0.08440 2.89796 A15 3.14147 0.00000 0.00002 -0.00011 -0.00009 3.14139 A16 3.14152 0.00000 0.00001 -0.00008 -0.00008 3.14145 A17 3.14161 0.00000 0.00000 0.00005 0.00005 3.14166 A18 3.14166 0.00000 -0.00002 0.00005 0.00003 3.14169 D1 -3.14151 0.00000 -0.00002 0.00010 0.00008 -3.14143 D2 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 D3 3.14157 0.00000 0.00001 -0.00005 -0.00004 3.14152 D4 0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 D5 0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 D6 -3.14146 0.00000 -0.00002 0.00012 0.00010 -3.14137 D7 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 D8 3.14152 0.00000 0.00001 -0.00005 -0.00004 3.14148 Item Value Threshold Converged? Maximum Force 0.026943 0.000450 NO RMS Force 0.012184 0.000300 NO Maximum Displacement 0.267486 0.001800 NO RMS Displacement 0.077038 0.001200 NO Predicted change in Energy=-1.180813D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -3.623402 -1.002955 -0.000012 2 35 0 -0.137844 -0.960291 0.000153 3 17 0 -3.337329 2.582395 -0.000008 4 17 0 3.063421 2.496031 0.000259 5 17 0 3.233477 -0.974820 -0.000206 6 13 0 1.780104 0.698585 -0.000009 7 13 0 -2.078661 0.755409 -0.000021 8 17 0 -0.147318 2.187232 -0.000203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 3.485820 0.000000 3 Cl 3.596745 4.773608 0.000000 4 Cl 7.546953 4.711078 6.401332 0.000000 5 Cl 6.856937 3.371352 7.471899 3.475015 0.000000 6 Al 5.665079 2.535822 5.453152 2.208555 2.216433 7 Al 2.340527 2.590444 2.218586 5.428699 5.586815 8 Cl 4.718098 3.147538 3.214393 3.225554 4.629076 6 7 8 6 Al 0.000000 7 Al 3.859184 0.000000 8 Cl 2.435370 2.404206 0.000000 Symmetry turned off by external request. Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 0.6521301 0.2267466 0.1682469 Standard basis: 3-21G (6D, 7F) 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1645.9531565327 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 off. One-electron integrals computed using PRISM. NBasis= 124 RedAO= T EigKep= 4.44D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.018629 -0.024026 0.000027 Rot= 1.000000 0.000003 0.000000 -0.000292 Ang= 0.03 deg. ExpMin= 6.39D-02 ExpMax= 6.10D+03 ExpMxC= 6.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31078055. 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) = -7438.13473863 A.U. after 12 cycles NFock= 12 Conv=0.22D-08 -V/T= 1.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000775189 0.000690956 -0.000001466 2 35 0.001203539 -0.006719828 0.000005084 3 17 0.000817157 -0.002887192 0.000001286 4 17 -0.000665637 -0.002866272 0.000002108 5 17 -0.000542391 0.002544675 -0.000002688 6 13 0.009652467 0.000844827 0.000000960 7 13 -0.011015161 0.003043239 0.000000283 8 17 0.001325216 0.005349596 -0.000005567 ------------------------------------------------------------------- Cartesian Forces: Max 0.011015161 RMS 0.003691026 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006691664 RMS 0.002313348 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 -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -1.07D-02 DEPred=-1.18D-02 R= 9.09D-01 TightC=F SS= 1.41D+00 RLast= 3.17D-01 DXNew= 2.4000D+00 9.5142D-01 Trust test= 9.09D-01 RLast= 3.17D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01751 0.02068 0.02355 0.02563 0.02887 Eigenvalues --- 0.09282 0.11248 0.13530 0.14623 0.15778 Eigenvalues --- 0.18048 0.19400 0.20706 0.22707 0.23124 Eigenvalues --- 0.23407 0.24196 0.51522 RFO step: Lambda=-1.02599868D-03 EMin= 1.75050599D-02 Quartic linear search produced a step of 0.06687. Iteration 1 RMS(Cart)= 0.01267355 RMS(Int)= 0.00002510 Iteration 2 RMS(Cart)= 0.00003164 RMS(Int)= 0.00000938 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000938 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.42296 -0.00001 -0.00149 -0.01047 -0.01196 4.41099 R2 4.79201 0.00520 0.00420 0.03988 0.04408 4.83609 R3 4.89523 0.00669 0.00622 0.05430 0.06053 4.95576 R4 4.19252 -0.00284 -0.00089 -0.01667 -0.01756 4.17496 R5 4.17356 -0.00272 -0.00088 -0.01543 -0.01631 4.15726 R6 4.18845 -0.00228 -0.00153 -0.01524 -0.01677 4.17168 R7 4.60218 0.00469 0.00432 0.02448 0.02879 4.63097 R8 4.54329 0.00611 0.00276 0.03179 0.03455 4.57784 A1 1.70459 0.00101 -0.00733 0.00622 -0.00108 1.70351 A2 1.57285 0.00185 -0.00418 -0.00036 -0.00453 1.56832 A3 1.37075 -0.00091 0.00756 -0.00956 -0.00202 1.36873 A4 1.80641 -0.00249 -0.00190 0.00560 0.00370 1.81011 A5 1.53318 0.00155 -0.00148 0.00432 0.00284 1.53602 A6 1.56770 0.00191 -0.00426 0.00016 -0.00411 1.56359 A7 1.81752 -0.00216 -0.00138 0.00961 0.00823 1.82575 A8 1.36186 -0.00139 0.00742 -0.01331 -0.00588 1.35598 A9 1.53611 0.00164 -0.00177 0.00354 0.00176 1.53786 A10 1.84599 0.00129 -0.00765 0.01666 0.00898 1.85497 A11 2.90393 0.00064 0.00608 -0.00525 0.00082 2.90475 A12 3.33959 -0.00094 -0.00338 0.00992 0.00655 3.34614 A13 3.35362 -0.00052 -0.00316 0.01315 0.00999 3.36361 A14 2.89796 0.00025 0.00564 -0.00977 -0.00412 2.89384 A15 3.14139 -0.00001 -0.00001 -0.00031 -0.00032 3.14107 A16 3.14145 -0.00001 -0.00001 -0.00024 -0.00025 3.14120 A17 3.14166 0.00000 0.00000 0.00014 0.00014 3.14180 A18 3.14169 0.00000 0.00000 0.00012 0.00012 3.14181 D1 -3.14143 0.00001 0.00001 0.00027 0.00027 -3.14115 D2 -0.00002 0.00000 0.00000 -0.00003 -0.00003 -0.00005 D3 3.14152 0.00000 0.00000 -0.00013 -0.00013 3.14139 D4 0.00002 0.00000 0.00000 0.00003 0.00003 0.00005 D5 0.00002 0.00000 0.00000 0.00004 0.00004 0.00006 D6 -3.14137 0.00001 0.00001 0.00035 0.00035 -3.14101 D7 -0.00002 0.00000 0.00000 -0.00003 -0.00004 -0.00005 D8 3.14148 0.00000 0.00000 -0.00015 -0.00016 3.14132 Item Value Threshold Converged? Maximum Force 0.006692 0.000450 NO RMS Force 0.002313 0.000300 NO Maximum Displacement 0.041086 0.001800 NO RMS Displacement 0.012683 0.001200 NO Predicted change in Energy=-5.302679D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -3.632594 -1.001493 0.000025 2 35 0 -0.134450 -0.976192 0.000466 3 17 0 -3.347489 2.583104 -0.000057 4 17 0 3.074893 2.492896 0.000603 5 17 0 3.241129 -0.969432 -0.000529 6 13 0 1.798228 0.701304 -0.000014 7 13 0 -2.100403 0.759435 -0.000005 8 17 0 -0.146866 2.191964 -0.000536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 3.498236 0.000000 3 Cl 3.595917 4.795019 0.000000 4 Cl 7.563144 4.725934 6.423015 0.000000 5 Cl 6.873798 3.375586 7.485345 3.466317 0.000000 6 Al 5.691516 2.559147 5.479012 2.199926 2.207560 7 Al 2.334198 2.622475 2.209296 5.457891 5.614352 8 Cl 4.727417 3.168181 3.224434 3.235783 4.633890 6 7 8 6 Al 0.000000 7 Al 3.899065 0.000000 8 Cl 2.450604 2.422488 0.000000 Symmetry turned off by external request. Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 0.6495138 0.2251924 0.1672168 Standard basis: 3-21G (6D, 7F) 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1640.8673478902 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 off. One-electron integrals computed using PRISM. GSVD: received Info= 1 from GESDD. NBasis= 124 RedAO= T EigKep= 4.45D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.001198 -0.003554 0.000088 Rot= 1.000000 0.000011 0.000001 0.000123 Ang= 0.01 deg. ExpMin= 6.39D-02 ExpMax= 6.10D+03 ExpMxC= 6.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31078055. 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) = -7438.13553151 A.U. after 10 cycles NFock= 10 Conv=0.89D-08 -V/T= 1.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.001451563 -0.000167704 -0.000003144 2 35 0.000983469 -0.002479174 0.000012630 3 17 -0.000172592 -0.001194488 0.000003937 4 17 0.000235301 -0.000987676 0.000006365 5 17 0.000921863 0.000897402 -0.000007240 6 13 0.003639830 -0.000221367 0.000001307 7 13 -0.005035913 0.001749240 -0.000001368 8 17 0.000879606 0.002403768 -0.000012485 ------------------------------------------------------------------- Cartesian Forces: Max 0.005035913 RMS 0.001602877 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003661794 RMS 0.001421669 Search for a local minimum. Step number 8 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 6 7 8 DE= -7.93D-04 DEPred=-5.30D-04 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 9.51D-02 DXNew= 2.4000D+00 2.8521D-01 Trust test= 1.50D+00 RLast= 9.51D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01750 0.02065 0.02355 0.02563 0.02886 Eigenvalues --- 0.05789 0.11106 0.13535 0.14628 0.15990 Eigenvalues --- 0.18050 0.19439 0.19800 0.21830 0.23144 Eigenvalues --- 0.23332 0.24123 0.49248 RFO step: Lambda=-1.26613784D-04 EMin= 1.74970849D-02 Quartic linear search produced a step of 0.93753. Iteration 1 RMS(Cart)= 0.01699941 RMS(Int)= 0.00004971 Iteration 2 RMS(Cart)= 0.00005220 RMS(Int)= 0.00002106 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002106 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.41099 0.00108 -0.01121 0.01294 0.00172 4.41272 R2 4.83609 0.00233 0.04132 -0.00004 0.04127 4.87735 R3 4.95576 0.00366 0.05675 0.00794 0.06472 5.02048 R4 4.17496 -0.00089 -0.01646 0.00057 -0.01589 4.15908 R5 4.15726 -0.00067 -0.01529 0.00240 -0.01289 4.14437 R6 4.17168 -0.00008 -0.01572 0.00454 -0.01118 4.16051 R7 4.63097 0.00256 0.02699 0.00197 0.02893 4.65990 R8 4.57784 0.00341 0.03239 0.00540 0.03781 4.61565 A1 1.70351 0.00130 -0.00101 0.00388 0.00288 1.70639 A2 1.56832 0.00220 -0.00424 0.00830 0.00409 1.57241 A3 1.36873 -0.00118 -0.00189 -0.00326 -0.00521 1.36352 A4 1.81011 -0.00213 0.00347 -0.00214 0.00133 1.81145 A5 1.53602 0.00111 0.00267 -0.00290 -0.00021 1.53581 A6 1.56359 0.00197 -0.00385 0.00452 0.00064 1.56424 A7 1.82575 -0.00194 0.00772 -0.00072 0.00700 1.83275 A8 1.35598 -0.00154 -0.00551 -0.00519 -0.01065 1.34534 A9 1.53786 0.00150 0.00165 0.00139 0.00301 1.54087 A10 1.85497 0.00142 0.00842 0.00457 0.01297 1.86794 A11 2.90475 -0.00007 0.00077 -0.00616 -0.00542 2.89933 A12 3.34614 -0.00102 0.00614 -0.00504 0.00112 3.34726 A13 3.36361 -0.00043 0.00936 0.00067 0.01000 3.37361 A14 2.89384 -0.00003 -0.00386 -0.00381 -0.00764 2.88620 A15 3.14107 -0.00002 -0.00030 -0.00131 -0.00160 3.13947 A16 3.14120 -0.00001 -0.00023 -0.00086 -0.00109 3.14011 A17 3.14180 0.00001 0.00013 0.00040 0.00053 3.14233 A18 3.14181 0.00001 0.00011 0.00057 0.00068 3.14249 D1 -3.14115 0.00002 0.00026 0.00101 0.00127 -3.13988 D2 -0.00005 0.00000 -0.00003 -0.00009 -0.00012 -0.00017 D3 3.14139 -0.00001 -0.00012 -0.00042 -0.00055 3.14084 D4 0.00005 0.00000 0.00003 0.00009 0.00012 0.00017 D5 0.00006 0.00000 0.00003 0.00010 0.00014 0.00019 D6 -3.14101 0.00001 0.00033 0.00141 0.00174 -3.13927 D7 -0.00005 0.00000 -0.00003 -0.00010 -0.00013 -0.00019 D8 3.14132 -0.00001 -0.00015 -0.00067 -0.00082 3.14051 Item Value Threshold Converged? Maximum Force 0.003662 0.000450 NO RMS Force 0.001422 0.000300 NO Maximum Displacement 0.048538 0.001800 NO RMS Displacement 0.017018 0.001200 NO Predicted change in Energy=-2.822021D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -3.656292 -1.000190 0.000296 2 35 0 -0.130755 -0.990414 0.001899 3 17 0 -3.358361 2.587242 -0.000218 4 17 0 3.084114 2.491817 0.002340 5 17 0 3.264271 -0.961591 -0.002023 6 13 0 1.819721 0.699887 -0.000121 7 13 0 -2.126088 0.763671 -0.000045 8 17 0 -0.144160 2.191164 -0.002175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 3.525551 0.000000 3 Cl 3.599783 4.818409 0.000000 4 Cl 7.591258 4.739337 6.443181 0.000000 5 Cl 6.920671 3.395151 7.513552 3.458107 0.000000 6 Al 5.733846 2.580984 5.511319 2.193105 2.201645 7 Al 2.335109 2.656722 2.200888 5.489326 5.659727 8 Cl 4.745506 3.181608 3.238514 3.242246 4.642980 6 7 8 6 Al 0.000000 7 Al 3.946325 0.000000 8 Cl 2.465915 2.442495 0.000000 Symmetry turned off by external request. Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 0.6472521 0.2225137 0.1655877 Standard basis: 3-21G (6D, 7F) 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1633.5403057462 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 off. One-electron integrals computed using PRISM. NBasis= 124 RedAO= T EigKep= 4.46D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.004246 -0.003258 0.000435 Rot= 1.000000 0.000054 0.000002 0.000222 Ang= 0.03 deg. ExpMin= 6.39D-02 ExpMax= 6.10D+03 ExpMxC= 6.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31078055. 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) = -7438.13585849 A.U. after 11 cycles NFock= 11 Conv=0.43D-08 -V/T= 1.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000609373 0.000145548 -0.000012947 2 35 0.000813794 0.000433093 0.000042416 3 17 -0.000974790 0.000296594 0.000013196 4 17 0.001013845 0.000596090 0.000025399 5 17 0.001362074 -0.000338466 -0.000030736 6 13 -0.001502538 -0.001162727 0.000010097 7 13 -0.000113894 -0.000183108 -0.000000663 8 17 0.000010882 0.000212976 -0.000046761 ------------------------------------------------------------------- Cartesian Forces: Max 0.001502538 RMS 0.000623869 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001340323 RMS 0.000670761 Search for a local minimum. Step number 9 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 6 7 8 9 DE= -3.27D-04 DEPred=-2.82D-04 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 9.64D-02 DXNew= 2.4000D+00 2.8927D-01 Trust test= 1.16D+00 RLast= 9.64D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01747 0.02062 0.02355 0.02562 0.02880 Eigenvalues --- 0.05249 0.11157 0.13570 0.14710 0.15721 Eigenvalues --- 0.18062 0.19197 0.19572 0.21673 0.23153 Eigenvalues --- 0.23393 0.24239 0.45190 RFO step: Lambda=-3.87260872D-05 EMin= 1.74733978D-02 Quartic linear search produced a step of 0.11941. Iteration 1 RMS(Cart)= 0.00536138 RMS(Int)= 0.00000716 Iteration 2 RMS(Cart)= 0.00000705 RMS(Int)= 0.00000326 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000326 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.41272 0.00029 0.00021 -0.00070 -0.00049 4.41223 R2 4.87735 -0.00035 0.00493 -0.00438 0.00054 4.87789 R3 5.02048 0.00082 0.00773 0.00282 0.01055 5.03103 R4 4.15908 0.00079 -0.00190 0.00227 0.00037 4.15945 R5 4.14437 0.00107 -0.00154 0.00376 0.00222 4.14658 R6 4.16051 0.00115 -0.00133 0.00359 0.00226 4.16276 R7 4.65990 0.00078 0.00346 0.00135 0.00480 4.66471 R8 4.61565 0.00061 0.00451 0.00111 0.00563 4.62128 A1 1.70639 0.00077 0.00034 0.00165 0.00200 1.70839 A2 1.57241 0.00132 0.00049 0.00412 0.00461 1.57702 A3 1.36352 -0.00062 -0.00062 -0.00064 -0.00127 1.36225 A4 1.81145 -0.00134 0.00016 -0.00299 -0.00283 1.80861 A5 1.53581 0.00065 -0.00003 -0.00047 -0.00049 1.53532 A6 1.56424 0.00098 0.00008 0.00156 0.00163 1.56587 A7 1.83275 -0.00128 0.00084 -0.00229 -0.00146 1.83129 A8 1.34534 -0.00078 -0.00127 -0.00184 -0.00310 1.34223 A9 1.54087 0.00109 0.00036 0.00257 0.00293 1.54380 A10 1.86794 0.00064 0.00155 0.00083 0.00237 1.87032 A11 2.89933 0.00002 -0.00065 -0.00111 -0.00176 2.89757 A12 3.34726 -0.00069 0.00013 -0.00347 -0.00333 3.34393 A13 3.37361 -0.00019 0.00119 0.00028 0.00147 3.37509 A14 2.88620 0.00030 -0.00091 0.00073 -0.00017 2.88603 A15 3.13947 -0.00006 -0.00019 -0.00306 -0.00325 3.13621 A16 3.14011 -0.00006 -0.00013 -0.00244 -0.00257 3.13753 A17 3.14233 0.00002 0.00006 0.00121 0.00127 3.14360 A18 3.14249 0.00003 0.00008 0.00120 0.00128 3.14377 D1 -3.13988 0.00007 0.00015 0.00267 0.00282 -3.13706 D2 -0.00017 0.00000 -0.00001 -0.00031 -0.00033 -0.00050 D3 3.14084 -0.00003 -0.00007 -0.00112 -0.00119 3.13966 D4 0.00017 0.00000 0.00001 0.00032 0.00033 0.00051 D5 0.00019 0.00000 0.00002 0.00035 0.00037 0.00056 D6 -3.13927 0.00006 0.00021 0.00341 0.00362 -3.13565 D7 -0.00019 0.00000 -0.00002 -0.00035 -0.00036 -0.00055 D8 3.14051 -0.00003 -0.00010 -0.00154 -0.00164 3.13887 Item Value Threshold Converged? Maximum Force 0.001340 0.000450 NO RMS Force 0.000671 0.000300 NO Maximum Displacement 0.018298 0.001800 NO RMS Displacement 0.005363 0.001200 NO Predicted change in Energy=-2.284538D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -3.662181 -0.997755 0.000812 2 35 0 -0.129747 -0.991111 0.004990 3 17 0 -3.364623 2.587637 -0.000729 4 17 0 3.086589 2.491026 0.005983 5 17 0 3.273954 -0.959997 -0.005389 6 13 0 1.822765 0.697268 -0.000155 7 13 0 -2.130887 0.764817 0.000010 8 17 0 -0.143422 2.189702 -0.005569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 3.532442 0.000000 3 Cl 3.597719 4.824095 0.000000 4 Cl 7.597204 4.740263 6.451939 0.000000 5 Cl 6.936240 3.403859 7.527047 3.456124 0.000000 6 Al 5.740883 2.581270 5.521095 2.194278 2.202840 7 Al 2.334849 2.662304 2.201086 5.495624 5.673386 8 Cl 4.747798 3.180859 3.245691 3.244057 4.647479 6 7 8 6 Al 0.000000 7 Al 3.954229 0.000000 8 Cl 2.468457 2.445474 0.000000 Symmetry turned off by external request. Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 0.6475497 0.2217523 0.1651855 Standard basis: 3-21G (6D, 7F) 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1631.9885301901 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 off. One-electron integrals computed using PRISM. NBasis= 124 RedAO= T EigKep= 4.46D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.001036 0.000265 0.000911 Rot= 1.000000 0.000116 0.000006 0.000081 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=31078055. 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) = -7438.13589510 A.U. after 8 cycles NFock= 8 Conv=0.61D-08 -V/T= 1.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000383730 0.000033080 -0.000030160 2 35 0.000836343 0.000390100 0.000112899 3 17 -0.000705150 0.000296265 0.000035508 4 17 0.000734052 0.000434500 0.000068929 5 17 0.000873430 -0.000228342 -0.000074455 6 13 -0.001411516 -0.001117314 0.000012596 7 13 0.000414975 0.000039176 -0.000010989 8 17 -0.000358404 0.000152535 -0.000114328 ------------------------------------------------------------------- Cartesian Forces: Max 0.001411516 RMS 0.000529640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000889746 RMS 0.000428611 Search for a local minimum. Step number 10 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 6 7 8 9 10 DE= -3.66D-05 DEPred=-2.28D-05 R= 1.60D+00 TightC=F SS= 1.41D+00 RLast= 1.74D-02 DXNew= 2.4000D+00 5.2222D-02 Trust test= 1.60D+00 RLast= 1.74D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.01467 0.02013 0.02300 0.02534 0.02697 Eigenvalues --- 0.06009 0.10406 0.11191 0.14022 0.16143 Eigenvalues --- 0.17943 0.19203 0.19533 0.22574 0.23009 Eigenvalues --- 0.23316 0.23966 0.32053 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-1.91777432D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.44504 -1.44504 Iteration 1 RMS(Cart)= 0.01649009 RMS(Int)= 0.00010639 Iteration 2 RMS(Cart)= 0.00013006 RMS(Int)= 0.00004835 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004835 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.41223 0.00023 -0.00071 0.00147 0.00076 4.41298 R2 4.87789 -0.00065 0.00078 -0.00860 -0.00784 4.87006 R3 5.03103 0.00052 0.01524 0.00423 0.01948 5.05051 R4 4.15945 0.00064 0.00054 0.00236 0.00290 4.16235 R5 4.14658 0.00078 0.00320 0.00317 0.00637 4.15296 R6 4.16276 0.00075 0.00326 0.00258 0.00584 4.16860 R7 4.66471 0.00061 0.00694 0.00341 0.01034 4.67505 R8 4.62128 0.00005 0.00814 -0.00146 0.00669 4.62796 A1 1.70839 0.00036 0.00288 0.00030 0.00315 1.71154 A2 1.57702 0.00072 0.00667 0.00288 0.00974 1.58676 A3 1.36225 -0.00023 -0.00183 0.00127 -0.00054 1.36171 A4 1.80861 -0.00089 -0.00409 -0.00402 -0.00803 1.80059 A5 1.53532 0.00040 -0.00072 -0.00001 -0.00069 1.53463 A6 1.56587 0.00047 0.00236 0.00031 0.00269 1.56856 A7 1.83129 -0.00078 -0.00210 -0.00239 -0.00448 1.82681 A8 1.34223 -0.00034 -0.00449 -0.00021 -0.00465 1.33758 A9 1.54380 0.00065 0.00423 0.00231 0.00653 1.55033 A10 1.87032 0.00020 0.00343 -0.00137 0.00203 1.87234 A11 2.89757 0.00017 -0.00255 0.00126 -0.00123 2.89634 A12 3.34393 -0.00049 -0.00481 -0.00402 -0.00872 3.33521 A13 3.37509 -0.00013 0.00213 -0.00008 0.00205 3.37714 A14 2.88603 0.00031 -0.00025 0.00211 0.00188 2.88791 A15 3.13621 -0.00016 -0.00470 -0.01648 -0.02119 3.11503 A16 3.13753 -0.00013 -0.00372 -0.01091 -0.01471 3.12282 A17 3.14360 0.00005 0.00183 0.00508 0.00689 3.15049 A18 3.14377 0.00008 0.00185 0.00650 0.00836 3.15212 D1 -3.13706 0.00017 0.00408 0.01277 0.01676 -3.12030 D2 -0.00050 0.00001 -0.00047 -0.00113 -0.00159 -0.00209 D3 3.13966 -0.00008 -0.00172 -0.00526 -0.00700 3.13265 D4 0.00051 -0.00001 0.00048 0.00115 0.00162 0.00213 D5 0.00056 -0.00001 0.00054 0.00128 0.00181 0.00237 D6 -3.13565 0.00015 0.00523 0.01776 0.02299 -3.11266 D7 -0.00055 0.00001 -0.00052 -0.00124 -0.00175 -0.00230 D8 3.13887 -0.00008 -0.00237 -0.00774 -0.01010 3.12876 Item Value Threshold Converged? Maximum Force 0.000890 0.000450 NO RMS Force 0.000429 0.000300 NO Maximum Displacement 0.044222 0.001800 NO RMS Displacement 0.016508 0.001200 NO Predicted change in Energy=-3.878620D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -3.671374 -0.993107 0.004820 2 35 0 -0.126244 -0.991361 0.023688 3 17 0 -3.378635 2.587978 -0.003643 4 17 0 3.091743 2.487165 0.029384 5 17 0 3.292168 -0.956816 -0.025675 6 13 0 1.825817 0.691016 -0.001453 7 13 0 -2.137880 0.768075 -0.000340 8 17 0 -0.143146 2.188638 -0.026829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 3.545181 0.000000 3 Cl 3.593040 4.836368 0.000000 4 Cl 7.606092 4.738735 6.471247 0.000000 5 Cl 6.963703 3.418943 7.554182 3.450248 0.000000 6 Al 5.749384 2.577123 5.539385 2.197651 2.205929 7 Al 2.335250 2.672615 2.202619 5.505007 5.697483 8 Cl 4.751094 3.180444 3.260123 3.249120 4.657817 6 7 8 6 Al 0.000000 7 Al 3.964446 0.000000 8 Cl 2.473930 2.449013 0.000000 Symmetry turned off by external request. Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 0.6482198 0.2204153 0.1644977 Standard basis: 3-21G (6D, 7F) 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1629.3095608835 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 off. One-electron integrals computed using PRISM. NBasis= 124 RedAO= T EigKep= 4.46D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.001147 0.000818 0.005764 Rot= 1.000000 0.000721 0.000018 0.000114 Ang= 0.08 deg. ExpMin= 6.39D-02 ExpMax= 6.10D+03 ExpMxC= 6.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31078055. 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) = -7438.13596424 A.U. after 10 cycles NFock= 10 Conv=0.88D-08 -V/T= 1.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 0.000192150 -0.000080510 -0.000145040 2 35 0.000759117 0.000189335 0.000507718 3 17 -0.000022265 0.000102442 0.000153690 4 17 -0.000072562 -0.000031577 0.000302190 5 17 -0.000150870 0.000025934 -0.000363420 6 13 -0.000515740 -0.000819268 0.000125176 7 13 0.000813510 0.000635640 -0.000029503 8 17 -0.001003341 -0.000021998 -0.000550812 ------------------------------------------------------------------- Cartesian Forces: Max 0.001003341 RMS 0.000435515 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000956765 RMS 0.000407289 Search for a local minimum. Step number 11 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 6 7 8 9 10 11 DE= -6.91D-05 DEPred=-3.88D-05 R= 1.78D+00 TightC=F SS= 1.41D+00 RLast= 5.27D-02 DXNew= 2.4000D+00 1.5823D-01 Trust test= 1.78D+00 RLast= 5.27D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00126 0.01972 0.02252 0.02494 0.02628 Eigenvalues --- 0.06249 0.11215 0.11775 0.13936 0.16502 Eigenvalues --- 0.17709 0.19464 0.19728 0.21851 0.23210 Eigenvalues --- 0.23612 0.24958 1.02829 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 RFO step: Lambda=-4.86222790D-05. DidBck=T Rises=F RFO-DIIS coefs: -0.33933 4.39847 -3.05914 Iteration 1 RMS(Cart)= 0.00754463 RMS(Int)= 0.00002376 Iteration 2 RMS(Cart)= 0.00002583 RMS(Int)= 0.00001139 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001139 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.41298 -0.00007 -0.00251 0.00364 0.00112 4.41410 R2 4.87006 -0.00096 0.01215 -0.01754 -0.00540 4.86465 R3 5.05051 0.00008 0.00618 -0.00046 0.00572 5.05623 R4 4.16235 0.00010 -0.00273 0.00549 0.00275 4.16510 R5 4.15296 -0.00006 -0.00175 0.00655 0.00479 4.15775 R6 4.16860 -0.00012 -0.00091 0.00509 0.00417 4.17278 R7 4.67505 0.00034 0.00085 0.00198 0.00282 4.67787 R8 4.62796 -0.00093 0.00827 -0.00572 0.00256 4.63052 A1 1.71154 -0.00031 0.00188 -0.00020 0.00168 1.71322 A2 1.58676 -0.00030 0.00107 0.00377 0.00484 1.59160 A3 1.36171 0.00036 -0.00316 0.00301 -0.00018 1.36154 A4 1.80059 0.00015 0.00209 -0.00686 -0.00478 1.79581 A5 1.53463 -0.00018 -0.00058 0.00040 -0.00018 1.53445 A6 1.56856 -0.00049 0.00140 0.00068 0.00207 1.57063 A7 1.82681 0.00026 0.00154 -0.00466 -0.00312 1.82369 A8 1.33758 0.00037 -0.00327 0.00121 -0.00204 1.33555 A9 1.55033 -0.00014 0.00021 0.00283 0.00303 1.55336 A10 1.87234 -0.00043 0.00455 -0.00401 0.00054 1.87288 A11 2.89634 0.00018 -0.00374 0.00340 -0.00036 2.89598 A12 3.33521 -0.00004 0.00150 -0.00646 -0.00495 3.33026 A13 3.37714 0.00012 0.00176 -0.00183 -0.00009 3.37705 A14 2.88791 0.00024 -0.00305 0.00404 0.00100 2.88891 A15 3.11503 -0.00071 0.01843 -0.01045 0.00798 3.12301 A16 3.12282 -0.00069 0.01182 -0.00353 0.00827 3.13110 A17 3.15049 0.00027 -0.00535 0.00164 -0.00372 3.14676 A18 3.15212 0.00037 -0.00728 0.00461 -0.00267 3.14945 D1 -3.12030 0.00082 -0.01382 0.00542 -0.00842 -3.12872 D2 -0.00209 0.00002 0.00113 0.00012 0.00125 -0.00084 D3 3.13265 -0.00037 0.00574 -0.00277 0.00296 3.13561 D4 0.00213 -0.00002 -0.00115 -0.00011 -0.00127 0.00086 D5 0.00237 -0.00002 -0.00128 -0.00013 -0.00141 0.00096 D6 -3.11266 0.00069 -0.01971 0.01031 -0.00940 -3.12206 D7 -0.00230 0.00002 0.00124 0.00014 0.00137 -0.00093 D8 3.12876 -0.00034 0.00851 -0.00447 0.00405 3.13281 Item Value Threshold Converged? Maximum Force 0.000957 0.000450 NO RMS Force 0.000407 0.000300 NO Maximum Displacement 0.019216 0.001800 NO RMS Displacement 0.007548 0.001200 NO Predicted change in Energy=-1.667069D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -3.676408 -0.990758 0.003313 2 35 0 -0.124933 -0.990847 0.015237 3 17 0 -3.385324 2.587747 -0.001253 4 17 0 3.094900 2.485671 0.019570 5 17 0 3.300989 -0.955399 -0.015506 6 13 0 1.826365 0.688129 -0.002412 7 13 0 -2.140336 0.768967 -0.000917 8 17 0 -0.142805 2.188077 -0.018081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 3.551495 0.000000 3 Cl 3.590327 4.841152 0.000000 4 Cl 7.611599 4.738515 6.481061 0.000000 5 Cl 6.977512 3.426243 7.567091 3.447415 0.000000 6 Al 5.753191 2.574264 5.547093 2.200187 2.208138 7 Al 2.335844 2.675641 2.204077 5.509555 5.708036 8 Cl 4.753084 3.179149 3.267101 3.251571 4.662742 6 7 8 6 Al 0.000000 7 Al 3.967525 0.000000 8 Cl 2.475423 2.450368 0.000000 Symmetry turned off by external request. Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 0.6488454 0.2197559 0.1641630 Standard basis: 3-21G (6D, 7F) 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1628.1233667227 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 off. One-electron integrals computed using PRISM. NBasis= 124 RedAO= T EigKep= 4.46D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000770 0.000557 -0.002438 Rot= 1.000000 -0.000322 -0.000011 0.000065 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=31078055. 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) = -7438.13592794 A.U. after 8 cycles NFock= 8 Conv=0.74D-08 -V/T= 1.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 0.000533234 -0.000100460 -0.000112804 2 35 0.000698596 -0.000111379 0.000293778 3 17 0.000417613 -0.000113141 0.000086204 4 17 -0.000587521 -0.000421247 0.000154156 5 17 -0.000775634 0.000250071 -0.000268200 6 13 0.000328292 -0.000561237 0.000209902 7 13 0.000695800 0.001023974 0.000036404 8 17 -0.001310378 0.000033418 -0.000399440 ------------------------------------------------------------------- Cartesian Forces: Max 0.001310378 RMS 0.000510293 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001309868 RMS 0.000558130 Search for a local minimum. Step number 12 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 6 7 8 9 10 11 12 DE= 3.63D-05 DEPred=-1.67D-04 R=-2.18D-01 Trust test=-2.18D-01 RLast= 2.39D-02 DXMaxT set to 7.14D-01 ITU= -1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00033 0.01979 0.02274 0.02499 0.02621 Eigenvalues --- 0.05465 0.08592 0.11262 0.13914 0.16189 Eigenvalues --- 0.17681 0.19087 0.19518 0.21549 0.23186 Eigenvalues --- 0.23546 0.24845 0.47043 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 RFO step: Lambda=-1.55700905D-04. EnCoef did 100 forward-backward iterations DidBck=T Rises=F En-DIIS coefs: 0.63120 0.00000 0.00799 0.36082 Iteration 1 RMS(Cart)= 0.25681436 RMS(Int)= 0.19325593 Iteration 2 RMS(Cart)= 0.14560469 RMS(Int)= 0.12244713 Iteration 3 RMS(Cart)= 0.15042511 RMS(Int)= 0.07329535 Iteration 4 RMS(Cart)= 0.09800006 RMS(Int)= 0.05639487 Iteration 5 RMS(Cart)= 0.01961623 RMS(Int)= 0.05589523 Iteration 6 RMS(Cart)= 0.00614264 RMS(Int)= 0.05607435 Iteration 7 RMS(Cart)= 0.00282566 RMS(Int)= 0.05620055 Iteration 8 RMS(Cart)= 0.00130836 RMS(Int)= 0.05626815 Iteration 9 RMS(Cart)= 0.00060770 RMS(Int)= 0.05630149 Iteration 10 RMS(Cart)= 0.00028235 RMS(Int)= 0.05631739 Iteration 11 RMS(Cart)= 0.00013121 RMS(Int)= 0.05632487 Iteration 12 RMS(Cart)= 0.00006097 RMS(Int)= 0.05632837 Iteration 13 RMS(Cart)= 0.00002834 RMS(Int)= 0.05633000 Iteration 14 RMS(Cart)= 0.00001317 RMS(Int)= 0.05633076 Iteration 15 RMS(Cart)= 0.00000612 RMS(Int)= 0.05633111 Iteration 16 RMS(Cart)= 0.00000284 RMS(Int)= 0.05633127 Iteration 17 RMS(Cart)= 0.00000132 RMS(Int)= 0.05633135 Iteration 18 RMS(Cart)= 0.00000061 RMS(Int)= 0.05633138 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.41410 -0.00028 -0.00052 -0.04859 -0.04911 4.36500 R2 4.86465 -0.00097 0.00469 0.11471 0.10951 4.97416 R3 5.05623 -0.00002 -0.01310 -0.33122 -0.33188 4.72435 R4 4.16510 -0.00033 -0.00222 -0.08808 -0.09030 4.07480 R5 4.15775 -0.00068 -0.00492 -0.18414 -0.18905 3.96870 R6 4.17278 -0.00070 -0.00451 -0.15449 -0.15899 4.01378 R7 4.67787 0.00030 -0.00659 -0.14617 -0.16278 4.51509 R8 4.63052 -0.00131 -0.00544 -0.20038 -0.19778 4.43274 A1 1.71322 -0.00066 -0.00250 -0.07714 -0.10778 1.60544 A2 1.59160 -0.00085 -0.00704 -0.19870 0.05799 1.64958 A3 1.36154 0.00067 0.00072 0.02195 0.04513 1.40666 A4 1.79581 0.00068 0.00574 0.19831 0.29846 2.09427 A5 1.53445 -0.00049 0.00050 -0.00104 0.00769 1.54214 A6 1.57063 -0.00100 -0.00234 -0.09823 -0.07142 1.49921 A7 1.82369 0.00081 0.00333 0.12050 0.14159 1.96528 A8 1.33555 0.00075 0.00359 0.10576 0.13529 1.47083 A9 1.55336 -0.00056 -0.00458 -0.12436 -0.13324 1.42012 A10 1.87288 -0.00076 -0.00180 -0.05075 -0.08415 1.78873 A11 2.89598 0.00019 0.00122 0.02091 0.05282 2.94880 A12 3.33026 0.00019 0.00624 0.19727 0.30615 3.63641 A13 3.37705 0.00025 -0.00126 -0.00386 0.00835 3.38540 A14 2.88891 0.00019 -0.00100 -0.01860 0.00204 2.89095 A15 3.12301 -0.00037 0.00604 -0.74271 -0.66730 2.45571 A16 3.13110 -0.00054 0.00330 -0.69142 -0.64749 2.48361 A17 3.14676 0.00024 -0.00162 0.31283 0.32036 3.46713 A18 3.14945 0.00020 -0.00256 0.26319 0.25215 3.40160 D1 -3.12872 0.00058 -0.00409 0.71964 0.68366 -2.44506 D2 -0.00084 -0.00002 0.00025 -0.09666 -0.10086 -0.10170 D3 3.13561 -0.00026 0.00192 -0.26586 -0.24904 2.88657 D4 0.00086 0.00002 -0.00025 0.09822 0.10186 0.10272 D5 0.00096 0.00002 -0.00028 0.10941 0.11003 0.11099 D6 -3.12206 0.00040 -0.00632 0.85212 0.77733 -2.34472 D7 -0.00093 -0.00002 0.00027 -0.10595 -0.11496 -0.11589 D8 3.13281 -0.00022 0.00283 -0.36914 -0.36712 2.76569 Item Value Threshold Converged? Maximum Force 0.001310 0.000450 NO RMS Force 0.000558 0.000300 NO Maximum Displacement 1.510390 0.001800 NO RMS Displacement 0.548945 0.001200 NO Predicted change in Energy=-7.290142D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -3.431119 -1.021075 0.119872 2 35 0 -0.203887 -0.938942 0.700944 3 17 0 -2.918506 2.649331 -0.161019 4 17 0 2.636105 2.475330 0.745506 5 17 0 2.959632 -0.817476 -0.814770 6 13 0 1.753726 0.698444 0.056530 7 13 0 -1.938533 0.740479 0.052382 8 17 0 -0.104970 1.995497 -0.699493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 3.280155 0.000000 3 Cl 3.716659 4.581249 0.000000 4 Cl 7.030467 4.441260 5.630787 0.000000 5 Cl 6.461942 3.509984 6.855555 3.658100 0.000000 6 Al 5.462909 2.632214 5.067843 2.100144 2.124002 7 Al 2.309857 2.500018 2.156294 4.941401 5.212600 8 Cl 4.564465 3.252990 2.938271 3.135563 4.161477 6 7 8 6 Al 0.000000 7 Al 3.692501 0.000000 8 Cl 2.389282 2.345708 0.000000 Symmetry turned off by external request. Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 0.6106011 0.2548514 0.1927058 Standard basis: 3-21G (6D, 7F) 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1693.0750968538 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 off. One-electron integrals computed using PRISM. NBasis= 124 RedAO= T EigKep= 4.47D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.031689 0.010908 0.195130 Rot= 0.999626 0.027222 -0.000775 -0.002395 Ang= 3.13 deg. ExpMin= 6.39D-02 ExpMax= 6.10D+03 ExpMxC= 6.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31078055. 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) = -7438.14696548 A.U. after 14 cycles NFock= 14 Conv=0.28D-08 -V/T= 1.9992 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.014715939 -0.000705796 -0.005153614 2 35 0.022430777 0.005989861 0.014524293 3 17 -0.022941534 0.011236209 0.007597564 4 17 0.020074299 0.017614231 0.019014966 5 17 0.011736385 -0.008664046 -0.010521288 6 13 -0.026459437 -0.011174449 -0.005271768 7 13 -0.008319881 -0.007661283 -0.002170362 8 17 0.018195329 -0.006634726 -0.018019791 ------------------------------------------------------------------- Cartesian Forces: Max 0.026459437 RMS 0.014123537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030327529 RMS 0.015429386 Search for a local minimum. Step number 13 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 11 13 DE= -1.10D-02 DEPred=-7.29D-03 R= 1.51D+00 TightC=F SS= 1.41D+00 RLast= 1.67D+00 DXNew= 1.2000D+00 5.0201D+00 Trust test= 1.51D+00 RLast= 1.67D+00 DXMaxT set to 1.20D+00 ITU= 1 -1 1 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00023 0.01941 0.02478 0.02543 0.03314 Eigenvalues --- 0.05549 0.09173 0.11288 0.14320 0.16954 Eigenvalues --- 0.18558 0.18984 0.19804 0.22060 0.23189 Eigenvalues --- 0.23858 0.27428 11.23906 RFO step: Lambda=-9.61025689D-04 EMin= 2.33723512D-04 Quartic linear search produced a step of 0.03445. Iteration 1 RMS(Cart)= 0.12925536 RMS(Int)= 0.00676905 Iteration 2 RMS(Cart)= 0.00675014 RMS(Int)= 0.00293305 Iteration 3 RMS(Cart)= 0.00003327 RMS(Int)= 0.00293300 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00293300 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.36500 0.00989 -0.00165 -0.00894 -0.01059 4.35441 R2 4.97416 -0.00764 0.00359 0.00498 0.00825 4.98241 R3 4.72435 0.01859 -0.01124 -0.06042 -0.07110 4.65325 R4 4.07480 0.01963 -0.00302 -0.01473 -0.01774 4.05706 R5 3.96870 0.02957 -0.00635 -0.03400 -0.04035 3.92835 R6 4.01378 0.01717 -0.00533 -0.02869 -0.03402 3.97976 R7 4.51509 0.00494 -0.00551 -0.03036 -0.03626 4.47883 R8 4.43274 0.02496 -0.00673 -0.04401 -0.05056 4.38218 A1 1.60544 0.01362 -0.00366 -0.02684 -0.03187 1.57357 A2 1.64958 0.01368 0.00216 0.05220 0.06522 1.71480 A3 1.40666 -0.00710 0.00155 0.01561 0.01778 1.42444 A4 2.09427 -0.01380 0.01012 0.07108 0.08688 2.18115 A5 1.54214 0.02292 0.00026 0.00380 0.00488 1.54702 A6 1.49921 0.02282 -0.00239 -0.00907 -0.00839 1.49081 A7 1.96528 -0.02940 0.00477 0.02976 0.03619 2.00147 A8 1.47083 -0.01679 0.00459 0.03300 0.03910 1.50994 A9 1.42012 0.03033 -0.00449 -0.02251 -0.02699 1.39313 A10 1.78873 0.01073 -0.00288 -0.02541 -0.02977 1.75896 A11 2.94880 0.01582 0.00181 0.01941 0.02266 2.97147 A12 3.63641 0.00911 0.01038 0.07488 0.09176 3.72817 A13 3.38540 0.00092 0.00028 0.00726 0.00920 3.39460 A14 2.89095 0.01354 0.00010 0.01049 0.01212 2.90307 A15 2.45571 -0.01390 -0.02271 -0.12215 -0.14104 2.31467 A16 2.48361 -0.00069 -0.02202 -0.13533 -0.15818 2.32543 A17 3.46713 0.00387 0.01091 0.06825 0.07997 3.54709 A18 3.40160 0.01500 0.00859 0.05801 0.06612 3.46772 D1 -2.44506 0.01233 0.02326 0.13467 0.15236 -2.29270 D2 -0.10170 0.00171 -0.00343 -0.01589 -0.01890 -0.12060 D3 2.88657 -0.01133 -0.00848 -0.05515 -0.06209 2.82448 D4 0.10272 -0.00214 0.00347 0.01631 0.01946 0.12218 D5 0.11099 -0.00185 0.00374 0.01652 0.01942 0.13041 D6 -2.34472 0.01205 0.02646 0.13867 0.16046 -2.18426 D7 -0.11589 0.00251 -0.00391 -0.01877 -0.02256 -0.13845 D8 2.76569 -0.01250 -0.01251 -0.07678 -0.08868 2.67701 Item Value Threshold Converged? Maximum Force 0.030328 0.000450 NO RMS Force 0.015429 0.000300 NO Maximum Displacement 0.308261 0.001800 NO RMS Displacement 0.129348 0.001200 NO Predicted change in Energy=-9.511417D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -3.372386 -1.017343 0.123225 2 35 0 -0.222542 -0.907683 0.853128 3 17 0 -2.775113 2.669899 -0.188047 4 17 0 2.474703 2.453987 0.869035 5 17 0 2.875808 -0.740234 -0.977895 6 13 0 1.733985 0.680307 0.077348 7 13 0 -1.878186 0.735813 0.064999 8 17 0 -0.083820 1.906841 -0.821840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 3.235166 0.000000 3 Cl 3.748250 4.516498 0.000000 4 Cl 6.840674 4.310013 5.359535 0.000000 5 Cl 6.350526 3.602840 6.647238 3.711480 0.000000 6 Al 5.381370 2.636578 4.935674 2.078791 2.106000 7 Al 2.304253 2.462394 2.146904 4.748288 5.085941 8 Cl 4.500963 3.278157 2.868276 3.115200 3.973759 6 7 8 6 Al 0.000000 7 Al 3.612618 0.000000 8 Cl 2.370093 2.318952 0.000000 Symmetry turned off by external request. Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 0.6009686 0.2637780 0.2030521 Standard basis: 3-21G (6D, 7F) 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1710.2341483961 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 off. One-electron integrals computed using PRISM. NBasis= 124 RedAO= T EigKep= 4.46D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.007493 0.007802 0.039269 Rot= 0.999987 0.005077 0.000934 -0.000570 Ang= 0.60 deg. ExpMin= 6.39D-02 ExpMax= 6.10D+03 ExpMxC= 6.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31078055. 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) = -7438.14657535 A.U. after 12 cycles NFock= 12 Conv=0.74D-08 -V/T= 1.9992 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.017866349 -0.001092568 -0.006851886 2 35 0.029911901 0.005506510 0.016149345 3 17 -0.030005388 0.015792275 0.010292723 4 17 0.023104896 0.023644739 0.025062359 5 17 0.013589698 -0.011798877 -0.012355421 6 13 -0.030313643 -0.014595260 -0.006563872 7 13 -0.012526389 -0.008079183 -0.002519016 8 17 0.024105274 -0.009377636 -0.023214232 ------------------------------------------------------------------- Cartesian Forces: Max 0.030313643 RMS 0.017816064 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042393749 RMS 0.019513958 Search for a local minimum. Step number 14 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 14 13 DE= 3.90D-04 DEPred=-9.51D-04 R=-4.10D-01 Trust test=-4.10D-01 RLast= 3.96D-01 DXMaxT set to 6.00D-01 ITU= -1 1 -1 1 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.58839. Iteration 1 RMS(Cart)= 0.07592172 RMS(Int)= 0.00205607 Iteration 2 RMS(Cart)= 0.00222879 RMS(Int)= 0.00035487 Iteration 3 RMS(Cart)= 0.00000203 RMS(Int)= 0.00035487 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00035487 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.35441 0.01224 0.00623 0.00000 0.00623 4.36064 R2 4.98241 -0.01026 -0.00485 0.00000 -0.00483 4.97759 R3 4.65325 0.02532 0.04183 0.00000 0.04178 4.69503 R4 4.05706 0.02555 0.01044 0.00000 0.01044 4.06750 R5 3.92835 0.03795 0.02374 0.00000 0.02374 3.95209 R6 3.97976 0.02152 0.02002 0.00000 0.02002 3.99978 R7 4.47883 0.00742 0.02134 0.00000 0.02138 4.50020 R8 4.38218 0.03298 0.02975 0.00000 0.02974 4.41192 A1 1.57357 0.01737 0.01875 0.00000 0.01892 1.59250 A2 1.71480 0.01343 -0.03837 0.00000 -0.03952 1.67528 A3 1.42444 -0.00832 -0.01046 0.00000 -0.01053 1.41392 A4 2.18115 -0.01521 -0.05112 0.00000 -0.05174 2.12941 A5 1.54702 0.02697 -0.00287 0.00000 -0.00304 1.54399 A6 1.49081 0.02896 0.00494 0.00000 0.00444 1.49525 A7 2.00147 -0.03823 -0.02129 0.00000 -0.02155 1.97992 A8 1.50994 -0.02194 -0.02301 0.00000 -0.02323 1.48671 A9 1.39313 0.04239 0.01588 0.00000 0.01587 1.40900 A10 1.75896 0.01339 0.01752 0.00000 0.01770 1.77666 A11 2.97147 0.01866 -0.01333 0.00000 -0.01356 2.95790 A12 3.72817 0.01176 -0.05399 0.00000 -0.05477 3.67340 A13 3.39460 0.00416 -0.00542 0.00000 -0.00569 3.38892 A14 2.90307 0.02046 -0.00713 0.00000 -0.00736 2.89571 A15 2.31467 -0.01114 0.08299 0.00000 0.08268 2.39735 A16 2.32543 0.00533 0.09307 0.00000 0.09338 2.41881 A17 3.54709 0.00392 -0.04705 0.00000 -0.04718 3.49992 A18 3.46772 0.01803 -0.03890 0.00000 -0.03887 3.42886 D1 -2.29270 0.01085 -0.08965 0.00000 -0.08878 -2.38148 D2 -0.12060 0.00144 0.01112 0.00000 0.01100 -0.10960 D3 2.82448 -0.01432 0.03653 0.00000 0.03630 2.86079 D4 0.12218 -0.00216 -0.01145 0.00000 -0.01136 0.11081 D5 0.13041 -0.00150 -0.01143 0.00000 -0.01125 0.11916 D6 -2.18426 0.00964 -0.09441 0.00000 -0.09393 -2.27819 D7 -0.13845 0.00262 0.01328 0.00000 0.01320 -0.12526 D8 2.67701 -0.01540 0.05218 0.00000 0.05206 2.72907 Item Value Threshold Converged? Maximum Force 0.042394 0.000450 NO RMS Force 0.019514 0.000300 NO Maximum Displacement 0.182897 0.001800 NO RMS Displacement 0.076156 0.001200 NO Predicted change in Energy=-3.712752D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -3.406974 -1.019783 0.121669 2 35 0 -0.211663 -0.926904 0.764722 3 17 0 -2.861140 2.657846 -0.172419 4 17 0 2.571488 2.467304 0.798292 5 17 0 2.926015 -0.787246 -0.883429 6 13 0 1.745448 0.691310 0.065305 7 13 0 -1.914138 0.738654 0.057445 8 17 0 -0.096588 1.960407 -0.751632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 3.260699 0.000000 3 Cl 3.729528 4.555041 0.000000 4 Cl 6.954107 4.389499 5.521960 0.000000 5 Cl 6.416467 3.546961 6.772398 3.680485 0.000000 6 Al 5.429408 2.634025 5.014423 2.091355 2.116592 7 Al 2.307550 2.484501 2.152429 4.863941 5.161463 8 Cl 4.539036 3.263301 2.909409 3.126953 4.086942 6 7 8 6 Al 0.000000 7 Al 3.659901 0.000000 8 Cl 2.381405 2.334689 0.000000 Symmetry turned off by external request. Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 0.6065021 0.2584808 0.1967748 Standard basis: 3-21G (6D, 7F) 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1699.9486240996 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 off. One-electron integrals computed using PRISM. NBasis= 124 RedAO= T EigKep= 4.47D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Lowest energy guess from the checkpoint file: "chk.chk" B after Tr= 0.003076 0.002938 0.016498 Rot= 0.999998 0.002126 0.000368 -0.000230 Ang= 0.25 deg. B after Tr= -0.004467 -0.004629 -0.022805 Rot= 0.999995 -0.002945 -0.000568 0.000339 Ang= -0.35 deg. Keep R1 ints in memory in canonical form, NReq=31078055. 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) = -7438.14725083 A.U. after 10 cycles NFock= 10 Conv=0.90D-08 -V/T= 1.9992 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.016027545 -0.000856082 -0.005841955 2 35 0.025524498 0.005923937 0.015221210 3 17 -0.025738600 0.012951369 0.008645306 4 17 0.021426632 0.019949530 0.021431359 5 17 0.012385808 -0.009851119 -0.011253083 6 13 -0.028157130 -0.012503232 -0.005840400 7 13 -0.009978077 -0.007879290 -0.002296403 8 17 0.020564413 -0.007735113 -0.020066034 ------------------------------------------------------------------- Cartesian Forces: Max 0.028157130 RMS 0.015604493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034988405 RMS 0.017047833 Search for a local minimum. Step number 15 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 14 13 15 ITU= 0 -1 1 -1 1 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01164 0.01960 0.02377 0.02493 0.04118 Eigenvalues --- 0.05169 0.08005 0.11277 0.12501 0.16733 Eigenvalues --- 0.17683 0.18967 0.19734 0.22347 0.23193 Eigenvalues --- 0.23851 0.26857 1.73961 RFO step: Lambda=-1.17313786D-02 EMin= 1.16420284D-02 Quartic linear search produced a step of -0.00134. Iteration 1 RMS(Cart)= 0.10389439 RMS(Int)= 0.00503182 Iteration 2 RMS(Cart)= 0.00488928 RMS(Int)= 0.00177882 Iteration 3 RMS(Cart)= 0.00001147 RMS(Int)= 0.00177881 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00177881 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.36064 0.01085 0.00001 0.00283 0.00284 4.36348 R2 4.97759 -0.00876 0.00000 -0.15929 -0.15902 4.81857 R3 4.69503 0.02126 0.00004 0.02335 0.02301 4.71804 R4 4.06750 0.02196 0.00001 0.02604 0.02605 4.09355 R5 3.95209 0.03291 0.00002 0.01928 0.01930 3.97139 R6 3.99978 0.01884 0.00002 0.01168 0.01170 4.01148 R7 4.50020 0.00584 0.00002 0.03112 0.03152 4.53173 R8 4.41192 0.02814 0.00003 -0.08529 -0.08556 4.32636 A1 1.59250 0.01511 0.00002 -0.02520 -0.02685 1.56565 A2 1.67528 0.01370 -0.00003 0.03825 0.04156 1.71683 A3 1.41392 -0.00759 -0.00001 0.04793 0.04880 1.46271 A4 2.12941 -0.01442 -0.00005 0.02939 0.03137 2.16078 A5 1.54399 0.02480 0.00000 0.00827 0.00840 1.55239 A6 1.49525 0.02530 0.00001 0.00136 0.00759 1.50284 A7 1.97992 -0.03292 -0.00002 0.00306 0.00587 1.98579 A8 1.48671 -0.01882 -0.00002 0.03571 0.03672 1.52342 A9 1.40900 0.03499 0.00001 0.02940 0.02995 1.43895 A10 1.77666 0.01179 0.00002 -0.05141 -0.05249 1.72417 A11 2.95790 0.01721 -0.00001 0.05620 0.05720 3.01510 A12 3.67340 0.01038 -0.00005 0.03765 0.03977 3.71317 A13 3.38892 0.00207 0.00000 0.03246 0.03582 3.42473 A14 2.89571 0.01617 -0.00001 0.06511 0.06666 2.96237 A15 2.39735 -0.01299 0.00008 -0.09113 -0.08994 2.30741 A16 2.41881 0.00156 0.00009 -0.09752 -0.09837 2.32044 A17 3.49992 0.00398 -0.00004 0.06513 0.06409 3.56401 A18 3.42886 0.01630 -0.00004 0.13890 0.13719 3.56604 D1 -2.38148 0.01187 -0.00009 0.12716 0.12433 -2.25715 D2 -0.10960 0.00164 0.00001 0.02965 0.02974 -0.07985 D3 2.86079 -0.01253 0.00003 -0.11748 -0.11658 2.74421 D4 0.11081 -0.00218 -0.00001 -0.02655 -0.02756 0.08326 D5 0.11916 -0.00175 -0.00001 -0.03057 -0.03103 0.08814 D6 -2.27819 0.01124 -0.00009 0.06056 0.05891 -2.21928 D7 -0.12526 0.00259 0.00001 0.03623 0.03566 -0.08959 D8 2.72907 -0.01371 0.00005 -0.10267 -0.10152 2.62755 Item Value Threshold Converged? Maximum Force 0.034988 0.000450 NO RMS Force 0.017048 0.000300 NO Maximum Displacement 0.327219 0.001800 NO RMS Displacement 0.104424 0.001200 NO Predicted change in Energy=-6.836014D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -3.315341 -1.039859 0.018056 2 35 0 -0.169139 -0.846041 0.937879 3 17 0 -2.841511 2.677804 -0.091610 4 17 0 2.509575 2.450570 0.834664 5 17 0 2.833591 -0.804512 -0.950326 6 13 0 1.699764 0.663086 0.082538 7 13 0 -1.858170 0.751311 0.027360 8 17 0 -0.106321 1.929229 -0.858608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 3.283630 0.000000 3 Cl 3.749341 4.540804 0.000000 4 Cl 6.839561 4.248978 5.435415 0.000000 5 Cl 6.229167 3.547313 6.713471 3.726491 0.000000 6 Al 5.296741 2.549877 4.971177 2.101568 2.122784 7 Al 2.309053 2.496678 2.166216 4.755672 5.038757 8 Cl 4.458905 3.306575 2.937671 3.159411 4.015574 6 7 8 6 Al 0.000000 7 Al 3.559455 0.000000 8 Cl 2.398086 2.289411 0.000000 Symmetry turned off by external request. Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 0.5896967 0.2661743 0.2047462 Standard basis: 3-21G (6D, 7F) 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1708.1437109069 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 off. One-electron integrals computed using PRISM. NBasis= 124 RedAO= T EigKep= 4.46D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.031504 0.016503 0.026655 Rot= 0.999985 0.003576 0.003492 -0.002229 Ang= 0.63 deg. ExpMin= 6.39D-02 ExpMax= 6.10D+03 ExpMxC= 6.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31078055. 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) = -7438.15863642 A.U. after 11 cycles NFock= 11 Conv=0.10D-07 -V/T= 1.9992 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.013304798 -0.000555607 -0.008005019 2 35 0.021429482 0.006239092 0.016456586 3 17 -0.021998058 0.008655120 0.010903996 4 17 0.018262600 0.015891857 0.019400164 5 17 0.010821086 -0.007836268 -0.010589011 6 13 -0.019846329 -0.008335148 -0.005499711 7 13 -0.018466325 -0.005280009 -0.000203474 8 17 0.023102343 -0.008779037 -0.022463532 ------------------------------------------------------------------- Cartesian Forces: Max 0.023102343 RMS 0.014316499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035533350 RMS 0.016662918 Search for a local minimum. Step number 16 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 14 13 15 16 DE= -1.14D-02 DEPred=-6.84D-03 R= 1.67D+00 TightC=F SS= 1.41D+00 RLast= 3.80D-01 DXNew= 1.0091D+00 1.1395D+00 Trust test= 1.67D+00 RLast= 3.80D-01 DXMaxT set to 1.01D+00 ITU= 1 0 -1 1 -1 1 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00080 0.01977 0.02258 0.02611 0.04453 Eigenvalues --- 0.06005 0.10597 0.11183 0.13735 0.16938 Eigenvalues --- 0.17275 0.18984 0.20041 0.23182 0.23686 Eigenvalues --- 0.25927 0.33341 0.98030 RFO step: Lambda=-1.33989255D-02 EMin= 7.99399047D-04 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.18529750 RMS(Int)= 0.04440568 Iteration 2 RMS(Cart)= 0.05202509 RMS(Int)= 0.01241296 Iteration 3 RMS(Cart)= 0.00280754 RMS(Int)= 0.01205597 Iteration 4 RMS(Cart)= 0.00002740 RMS(Int)= 0.01205597 Iteration 5 RMS(Cart)= 0.00000044 RMS(Int)= 0.01205597 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.36348 0.00886 0.00568 -0.00505 0.00063 4.36411 R2 4.81857 -0.00427 -0.31803 -0.04869 -0.36442 4.45415 R3 4.71804 0.02082 0.04602 0.16541 0.20773 4.92576 R4 4.09355 0.01709 0.05211 0.00546 0.05757 4.15112 R5 3.97139 0.02750 0.03860 0.02936 0.06796 4.03935 R6 4.01148 0.01635 0.02340 0.01771 0.04111 4.05259 R7 4.53173 0.00530 0.06305 0.07828 0.14499 4.67672 R8 4.32636 0.03081 -0.17112 0.05025 -0.12304 4.20332 A1 1.56565 0.01564 -0.05370 0.01427 -0.04962 1.51603 A2 1.71683 0.01546 0.08311 0.00181 0.10351 1.82035 A3 1.46271 -0.00856 0.09759 0.00705 0.11003 1.57275 A4 2.16078 -0.01410 0.06274 -0.03351 0.04218 2.20296 A5 1.55239 0.02414 0.01681 0.03441 0.05108 1.60347 A6 1.50284 0.02715 0.01518 0.02073 0.07861 1.58145 A7 1.98579 -0.03009 0.01174 -0.01310 0.01866 2.00444 A8 1.52342 -0.01979 0.07343 -0.03416 0.04403 1.56745 A9 1.43895 0.03553 0.05990 0.04378 0.10614 1.54509 A10 1.72417 0.01294 -0.10498 0.01077 -0.09838 1.62579 A11 3.01510 0.01558 0.11440 0.04146 0.16111 3.17622 A12 3.71317 0.01004 0.07955 0.00090 0.09326 3.80643 A13 3.42473 0.00544 0.07164 0.03068 0.12480 3.54953 A14 2.96237 0.01575 0.13333 0.00962 0.15016 3.11253 A15 2.30741 -0.01143 -0.17988 -0.01689 -0.18922 2.11820 A16 2.32044 0.00211 -0.19674 0.06609 -0.13581 2.18463 A17 3.56401 0.00778 0.12818 0.06488 0.18238 3.74638 A18 3.56604 0.01692 0.27437 -0.00979 0.24847 3.81452 D1 -2.25715 0.01076 0.24866 -0.05337 0.17694 -2.08021 D2 -0.07985 0.00103 0.05949 -0.01113 0.04829 -0.03157 D3 2.74421 -0.01588 -0.23316 -0.05739 -0.27951 2.46470 D4 0.08326 -0.00157 -0.05511 0.01228 -0.04813 0.03512 D5 0.08814 -0.00120 -0.06205 0.01452 -0.05114 0.03700 D6 -2.21928 0.01024 0.11783 0.03140 0.13807 -2.08120 D7 -0.08959 0.00169 0.07132 -0.01091 0.05614 -0.03345 D8 2.62755 -0.01523 -0.20305 -0.00112 -0.19233 2.43522 Item Value Threshold Converged? Maximum Force 0.035533 0.000450 NO RMS Force 0.016663 0.000300 NO Maximum Displacement 0.611361 0.001800 NO RMS Displacement 0.216752 0.001200 NO Predicted change in Energy=-2.726472D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -3.149875 -1.059338 -0.246239 2 35 0 -0.018834 -0.635657 1.261397 3 17 0 -2.859260 2.709743 0.116255 4 17 0 2.427625 2.406579 0.907363 5 17 0 2.687229 -0.871472 -1.034901 6 13 0 1.617743 0.600657 0.100038 7 13 0 -1.792378 0.793447 -0.006112 8 17 0 -0.159802 1.837629 -1.097849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 3.500841 0.000000 3 Cl 3.797608 4.535534 0.000000 4 Cl 6.667224 3.919911 5.354335 0.000000 5 Cl 5.893137 3.556877 6.701776 3.819084 0.000000 6 Al 5.060204 2.357034 4.948945 2.137530 2.144540 7 Al 2.309386 2.606602 2.196680 4.609236 4.888481 8 Cl 4.249493 3.420973 3.085726 3.322552 3.930493 6 7 8 6 Al 0.000000 7 Al 3.417216 0.000000 8 Cl 2.474813 2.224301 0.000000 Symmetry turned off by external request. Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 0.5505276 0.2729714 0.2189982 Standard basis: 3-21G (6D, 7F) 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1706.8327561716 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 off. One-electron integrals computed using PRISM. NBasis= 124 RedAO= T EigKep= 4.40D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.075619 0.047898 0.035494 Rot= 0.999943 0.004766 0.008327 -0.004718 Ang= 1.23 deg. ExpMin= 6.39D-02 ExpMax= 6.10D+03 ExpMxC= 6.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31078055. 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) = -7438.18495654 A.U. after 13 cycles NFock= 13 Conv=0.94D-08 -V/T= 1.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.003162505 0.001019228 -0.006703209 2 35 -0.007033822 -0.000324830 0.019190250 3 17 -0.008924866 -0.001609899 0.011749579 4 17 0.009274537 0.004921435 0.009762272 5 17 0.006145287 -0.002234240 -0.007064728 6 13 0.005918229 0.009946050 -0.012690978 7 13 -0.029014457 -0.003047622 0.005771396 8 17 0.026797597 -0.008670122 -0.020014582 ------------------------------------------------------------------- Cartesian Forces: Max 0.029014457 RMS 0.011842077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031758160 RMS 0.012698669 Search for a local minimum. Step number 17 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 16 17 DE= -2.63D-02 DEPred=-2.73D-02 R= 9.65D-01 TightC=F SS= 1.41D+00 RLast= 8.24D-01 DXNew= 1.6971D+00 2.4716D+00 Trust test= 9.65D-01 RLast= 8.24D-01 DXMaxT set to 1.70D+00 ITU= 1 1 0 -1 1 -1 1 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00409 0.02005 0.02264 0.02631 0.04823 Eigenvalues --- 0.05480 0.09361 0.11111 0.14563 0.16465 Eigenvalues --- 0.17372 0.18813 0.20487 0.23176 0.23501 Eigenvalues --- 0.24856 0.35362 0.55341 RFO step: Lambda=-1.45764891D-02 EMin= 4.09283878D-03 Quartic linear search produced a step of 0.41192. Iteration 1 RMS(Cart)= 0.11735092 RMS(Int)= 0.01118323 Iteration 2 RMS(Cart)= 0.01735058 RMS(Int)= 0.00499301 Iteration 3 RMS(Cart)= 0.00016949 RMS(Int)= 0.00499117 Iteration 4 RMS(Cart)= 0.00000078 RMS(Int)= 0.00499117 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.36411 0.00174 0.00026 -0.02156 -0.02130 4.34281 R2 4.45415 0.01966 -0.15011 0.12868 -0.02044 4.43371 R3 4.92576 0.00867 0.08557 0.11218 0.19616 5.12193 R4 4.15112 0.00358 0.02371 -0.01431 0.00941 4.16053 R5 4.03935 0.01136 0.02799 0.01245 0.04045 4.07979 R6 4.05259 0.00833 0.01694 -0.00368 0.01326 4.06585 R7 4.67672 -0.00059 0.05973 0.04140 0.10270 4.77941 R8 4.20332 0.03176 -0.05068 0.10205 0.05048 4.25380 A1 1.51603 0.01153 -0.02044 0.00443 -0.02008 1.49595 A2 1.82035 0.01475 0.04264 -0.00755 0.04336 1.86371 A3 1.57275 -0.00957 0.04533 -0.00979 0.03778 1.61053 A4 2.20296 -0.01129 0.01737 0.00804 0.03113 2.23409 A5 1.60347 0.01737 0.02104 0.04764 0.06818 1.67165 A6 1.58145 0.01962 0.03238 0.00926 0.05919 1.64064 A7 2.00444 -0.01556 0.00769 0.01467 0.02938 2.03382 A8 1.56745 -0.01400 0.01814 -0.01999 0.00002 1.56747 A9 1.54509 0.02765 0.04372 0.05912 0.10298 1.64807 A10 1.62579 0.01205 -0.04052 0.02559 -0.01666 1.60913 A11 3.17622 0.00780 0.06637 0.03786 0.10597 3.28218 A12 3.80643 0.00608 0.03842 0.05569 0.09931 3.90574 A13 3.54953 0.01209 0.05141 0.07380 0.13236 3.68189 A14 3.11253 0.01365 0.06186 0.03914 0.10301 3.21554 A15 2.11820 -0.00570 -0.07794 -0.01126 -0.08531 2.03289 A16 2.18463 0.00047 -0.05594 0.00913 -0.04772 2.13691 A17 3.74638 0.00601 0.07513 -0.09256 -0.02684 3.71954 A18 3.81452 0.01412 0.10235 0.12837 0.22324 4.03776 D1 -2.08021 0.00777 0.07289 0.03704 0.10301 -1.97720 D2 -0.03157 -0.00006 0.01989 0.00324 0.02224 -0.00933 D3 2.46470 -0.01427 -0.11514 0.02524 -0.08797 2.37673 D4 0.03512 -0.00020 -0.01983 -0.00415 -0.02465 0.01047 D5 0.03700 -0.00010 -0.02107 -0.00379 -0.02579 0.01121 D6 -2.08120 0.00560 0.05688 0.00747 0.05953 -2.02168 D7 -0.03345 0.00000 0.02313 0.00322 0.02376 -0.00970 D8 2.43522 -0.01412 -0.07923 -0.12515 -0.19948 2.23573 Item Value Threshold Converged? Maximum Force 0.031758 0.000450 NO RMS Force 0.012699 0.000300 NO Maximum Displacement 0.381125 0.001800 NO RMS Displacement 0.126514 0.001200 NO Predicted change in Energy=-1.275906D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -3.143914 -1.067152 -0.369652 2 35 0 0.018712 -0.504396 1.413088 3 17 0 -2.853004 2.686662 0.317938 4 17 0 2.443840 2.414773 0.952243 5 17 0 2.638636 -0.901115 -1.042048 6 13 0 1.621199 0.606099 0.107874 7 13 0 -1.817033 0.790246 -0.103570 8 17 0 -0.155987 1.756471 -1.275921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 3.673834 0.000000 3 Cl 3.827340 4.430458 0.000000 4 Cl 6.715221 3.822979 5.341612 0.000000 5 Cl 5.823879 3.612351 6.699240 3.874307 0.000000 6 Al 5.072879 2.346220 4.938761 2.158934 2.151556 7 Al 2.298116 2.710408 2.201658 4.680691 4.857410 8 Cl 4.209736 3.517501 3.267957 3.486714 3.863597 6 7 8 6 Al 0.000000 7 Al 3.449646 0.000000 8 Cl 2.529157 2.251016 0.000000 Symmetry turned off by external request. Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 0.5339137 0.2650411 0.2216909 Standard basis: 3-21G (6D, 7F) 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1687.9277150074 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 off. One-electron integrals computed using PRISM. NBasis= 124 RedAO= T EigKep= 4.39D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.012767 0.025977 0.020620 Rot= 0.999989 0.002845 0.003658 -0.000905 Ang= 0.54 deg. ExpMin= 6.39D-02 ExpMax= 6.10D+03 ExpMxC= 6.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31078055. 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) = -7438.20082210 A.U. after 13 cycles NFock= 13 Conv=0.89D-08 -V/T= 1.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000514147 -0.000368693 -0.006364923 2 35 -0.014656371 0.001644042 0.011903235 3 17 -0.001436312 -0.005306028 0.007023497 4 17 0.004756925 -0.000144667 0.003188695 5 17 0.004678472 -0.000678417 -0.005183008 6 13 0.007053032 0.013505176 -0.011632674 7 13 -0.018370342 0.002294939 0.010581722 8 17 0.018488744 -0.010946352 -0.009516544 ------------------------------------------------------------------- Cartesian Forces: Max 0.018488744 RMS 0.008981627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019791256 RMS 0.008838497 Search for a local minimum. Step number 18 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 17 18 DE= -1.59D-02 DEPred=-1.28D-02 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 5.02D-01 DXNew= 2.8541D+00 1.5068D+00 Trust test= 1.24D+00 RLast= 5.02D-01 DXMaxT set to 1.70D+00 ITU= 1 1 1 0 -1 1 -1 1 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00496 0.02000 0.02276 0.02569 0.05393 Eigenvalues --- 0.05786 0.08587 0.11152 0.14344 0.15155 Eigenvalues --- 0.17103 0.18442 0.20229 0.23019 0.23686 Eigenvalues --- 0.23942 0.31297 0.42467 RFO step: Lambda=-1.42674185D-02 EMin= 4.96429424D-03 Quartic linear search produced a step of 1.65287. Iteration 1 RMS(Cart)= 0.21258260 RMS(Int)= 0.09636890 Iteration 2 RMS(Cart)= 0.13901729 RMS(Int)= 0.03027210 Iteration 3 RMS(Cart)= 0.05995312 RMS(Int)= 0.01728853 Iteration 4 RMS(Cart)= 0.00175047 RMS(Int)= 0.01721004 Iteration 5 RMS(Cart)= 0.00001894 RMS(Int)= 0.01721004 Iteration 6 RMS(Cart)= 0.00000084 RMS(Int)= 0.01721004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34281 0.00133 -0.03520 0.01523 -0.01997 4.32284 R2 4.43371 0.01979 -0.03378 0.05738 0.02778 4.46149 R3 5.12193 -0.00102 0.32423 -0.19144 0.12846 5.25039 R4 4.16053 -0.00255 0.01555 -0.03296 -0.01741 4.14312 R5 4.07979 0.00294 0.06685 -0.04829 0.01857 4.09836 R6 4.06585 0.00546 0.02192 -0.01847 0.00344 4.06929 R7 4.77941 -0.00532 0.16974 -0.10738 0.06660 4.84601 R8 4.25380 0.01847 0.08344 -0.10056 -0.02099 4.23281 A1 1.49595 0.00800 -0.03318 -0.04490 -0.08347 1.41249 A2 1.86371 0.01126 0.07167 0.10772 0.18887 2.05258 A3 1.61053 -0.00889 0.06245 0.01430 0.08060 1.69113 A4 2.23409 -0.00937 0.05145 0.09085 0.14963 2.38372 A5 1.67165 0.01165 0.11270 0.01332 0.12472 1.79637 A6 1.64064 0.01413 0.09784 0.03771 0.20346 1.84410 A7 2.03382 -0.00596 0.04856 0.10504 0.17556 2.20939 A8 1.56747 -0.00901 0.00004 0.06608 0.07304 1.64051 A9 1.64807 0.01708 0.17022 0.02257 0.18765 1.83572 A10 1.60913 0.00988 -0.02754 -0.03567 -0.07039 1.53874 A11 3.28218 0.00276 0.17515 0.02762 0.20532 3.48750 A12 3.90574 0.00228 0.16415 0.10417 0.27435 4.18009 A13 3.68189 0.01112 0.21878 0.12761 0.36321 4.04510 A14 3.21554 0.00807 0.17026 0.08866 0.26069 3.47623 A15 2.03289 -0.00150 -0.14101 -0.07416 -0.20893 1.82396 A16 2.13691 -0.00090 -0.07887 -0.26700 -0.35015 1.78676 A17 3.71954 0.00723 -0.04437 0.09903 0.00882 3.72836 A18 4.03776 0.00940 0.36899 0.15962 0.49670 4.53445 D1 -1.97720 0.00527 0.17026 0.22060 0.38086 -1.59634 D2 -0.00933 -0.00088 0.03676 -0.00837 0.02556 0.01623 D3 2.37673 -0.01258 -0.14540 -0.13359 -0.26711 2.10962 D4 0.01047 0.00093 -0.04074 0.00940 -0.02896 -0.01849 D5 0.01121 0.00102 -0.04262 0.00985 -0.03110 -0.01989 D6 -2.02168 0.00251 0.09839 0.08401 0.17783 -1.84385 D7 -0.00970 -0.00093 0.03927 -0.00900 0.02651 0.01682 D8 2.23573 -0.01033 -0.32972 -0.16862 -0.47018 1.76555 Item Value Threshold Converged? Maximum Force 0.019791 0.000450 NO RMS Force 0.008838 0.000300 NO Maximum Displacement 0.783433 0.001800 NO RMS Displacement 0.359548 0.001200 NO Predicted change in Energy=-1.162647D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -3.002626 -1.098728 -0.754571 2 35 0 -0.022659 -0.089822 1.792039 3 17 0 -2.491495 2.584112 0.726656 4 17 0 2.280529 2.481295 1.037684 5 17 0 2.296117 -0.851412 -1.202232 6 13 0 1.564593 0.616352 0.193323 7 13 0 -1.758929 0.742613 -0.210921 8 17 0 -0.113082 1.397178 -1.582025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 4.047631 0.000000 3 Cl 4.002324 3.792111 0.000000 4 Cl 6.628761 3.533323 4.783254 0.000000 5 Cl 5.323367 3.862953 6.200375 4.015521 0.000000 6 Al 4.969859 2.360920 4.539645 2.168760 2.153377 7 Al 2.287548 2.778386 2.192446 4.571570 4.468446 8 Cl 3.906878 3.688313 3.520748 3.710466 3.317324 6 7 8 6 Al 0.000000 7 Al 3.350397 0.000000 8 Cl 2.564400 2.239909 0.000000 Symmetry turned off by external request. Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 0.5034065 0.2746316 0.2446394 Standard basis: 3-21G (6D, 7F) 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1696.4987159170 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 off. One-electron integrals computed using PRISM. NBasis= 124 RedAO= T EigKep= 4.38D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.031081 0.083891 0.036374 Rot= 0.999863 0.007292 0.014510 -0.003160 Ang= 1.90 deg. ExpMin= 6.39D-02 ExpMax= 6.10D+03 ExpMxC= 6.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31078055. 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) = -7438.20604308 A.U. after 14 cycles NFock= 14 Conv=0.27D-08 -V/T= 1.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000518003 0.000219716 -0.001303925 2 35 -0.014287350 -0.006920238 -0.001697378 3 17 -0.001814797 -0.005218118 -0.001603640 4 17 0.007810996 -0.000231304 -0.004043021 5 17 0.009860284 -0.006099617 0.003103001 6 13 0.003491527 0.013118610 -0.010666604 7 13 -0.012064155 0.003708940 0.016031510 8 17 0.007521497 0.001422012 0.000180056 ------------------------------------------------------------------- Cartesian Forces: Max 0.016031510 RMS 0.007315743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018179224 RMS 0.008016455 Search for a local minimum. Step number 19 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 18 19 DE= -5.22D-03 DEPred=-1.16D-02 R= 4.49D-01 Trust test= 4.49D-01 RLast= 1.20D+00 DXMaxT set to 1.70D+00 ITU= 0 1 1 1 0 -1 1 -1 1 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01361 0.02010 0.02261 0.03533 0.04174 Eigenvalues --- 0.05992 0.08046 0.10970 0.12572 0.14535 Eigenvalues --- 0.16836 0.17389 0.19957 0.22805 0.23378 Eigenvalues --- 0.23719 0.28732 0.42871 RFO step: Lambda=-2.15451474D-02 EMin= 1.36131440D-02 Quartic linear search produced a step of -0.36968. Iteration 1 RMS(Cart)= 0.24895575 RMS(Int)= 0.03483538 Iteration 2 RMS(Cart)= 0.06222663 RMS(Int)= 0.00824729 Iteration 3 RMS(Cart)= 0.00305087 RMS(Int)= 0.00781028 Iteration 4 RMS(Cart)= 0.00002037 RMS(Int)= 0.00781027 Iteration 5 RMS(Cart)= 0.00000033 RMS(Int)= 0.00781027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.32284 0.00042 0.00738 0.01847 0.02585 4.34869 R2 4.46149 0.01578 -0.01027 0.19917 0.18868 4.65017 R3 5.25039 -0.00485 -0.04749 0.17593 0.12828 5.37867 R4 4.14312 -0.00447 0.00644 0.00526 0.01170 4.15482 R5 4.09836 0.00081 -0.00686 0.10897 0.10211 4.20047 R6 4.06929 0.00549 -0.00127 0.07978 0.07851 4.14780 R7 4.84601 -0.00003 -0.02462 0.07337 0.04895 4.89496 R8 4.23281 0.01416 0.00776 0.19630 0.20428 4.43710 A1 1.41249 0.01053 0.03086 0.06526 0.09879 1.51128 A2 2.05258 -0.00637 -0.06982 -0.10673 -0.19553 1.85705 A3 1.69113 -0.01174 -0.02980 -0.06858 -0.10375 1.58738 A4 2.38372 -0.01166 -0.05531 -0.12558 -0.18783 2.19588 A5 1.79637 0.00318 -0.04611 0.11157 0.07173 1.86810 A6 1.84410 0.00404 -0.07522 0.13090 0.03556 1.87966 A7 2.20939 -0.00554 -0.06490 -0.01149 -0.08446 2.12493 A8 1.64051 -0.00951 -0.02700 -0.08800 -0.11746 1.52305 A9 1.83572 0.00879 -0.06937 0.14394 0.07485 1.91057 A10 1.53874 0.01079 0.02602 0.09205 0.12265 1.66140 A11 3.48750 -0.00856 -0.07590 0.04299 -0.03202 3.45548 A12 4.18009 -0.00848 -0.10142 -0.01401 -0.11611 4.06398 A13 4.04510 0.00325 -0.13427 0.13245 -0.00960 4.03550 A14 3.47623 -0.00072 -0.09637 0.05594 -0.04261 3.43362 A15 1.82396 0.01258 0.07724 0.17154 0.23779 2.06174 A16 1.78676 0.01818 0.12944 0.22385 0.33626 2.12302 A17 3.72836 0.00042 -0.00326 -0.05829 -0.04915 3.67921 A18 4.53445 -0.00382 -0.18362 0.15071 -0.02213 4.51232 D1 -1.59634 -0.00974 -0.14080 -0.08354 -0.23565 -1.83199 D2 0.01623 -0.00195 -0.00945 -0.01876 -0.02453 -0.00830 D3 2.10962 -0.00388 0.09874 -0.06943 0.02204 2.13167 D4 -0.01849 0.00227 0.01071 0.02192 0.02766 0.00917 D5 -0.01989 0.00244 0.01150 0.02311 0.02998 0.01009 D6 -1.84385 -0.01014 -0.06574 -0.14843 -0.20781 -2.05165 D7 0.01682 -0.00198 -0.00980 -0.01931 -0.02555 -0.00873 D8 1.76555 0.00184 0.17382 -0.17003 -0.00342 1.76213 Item Value Threshold Converged? Maximum Force 0.018179 0.000450 NO RMS Force 0.008016 0.000300 NO Maximum Displacement 0.895711 0.001800 NO RMS Displacement 0.294209 0.001200 NO Predicted change in Energy=-2.007065D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -3.223524 -1.046321 -0.882018 2 35 0 -0.036106 -0.177202 1.660420 3 17 0 -2.853226 2.452881 0.870940 4 17 0 2.754519 2.540900 0.824958 5 17 0 2.568210 -0.997005 -0.882941 6 13 0 1.669764 0.727574 0.135053 7 13 0 -1.963604 0.759333 -0.212789 8 17 0 -0.163584 1.521427 -1.513670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 4.168812 0.000000 3 Cl 3.931209 3.934053 0.000000 4 Cl 7.177668 3.984176 5.608624 0.000000 5 Cl 5.791944 3.731384 6.661064 3.932989 0.000000 6 Al 5.303339 2.460763 4.896494 2.222794 2.194924 7 Al 2.301229 2.846270 2.198636 5.148940 4.906237 8 Cl 4.044199 3.602282 3.713239 3.876059 3.768689 6 7 8 6 Al 0.000000 7 Al 3.650118 0.000000 8 Cl 2.590301 2.348010 0.000000 Symmetry turned off by external request. Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 0.5191203 0.2376962 0.2129101 Standard basis: 3-21G (6D, 7F) 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1634.3007950797 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 off. One-electron integrals computed using PRISM. NBasis= 124 RedAO= T EigKep= 4.44D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.051284 -0.017627 -0.062444 Rot= 0.999959 -0.007783 0.000797 0.004613 Ang= -1.04 deg. ExpMin= 6.39D-02 ExpMax= 6.10D+03 ExpMxC= 6.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31078055. 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) = -7438.21571076 A.U. after 14 cycles NFock= 14 Conv=0.34D-08 -V/T= 1.9994 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 0.003356751 0.002487189 -0.001345621 2 35 -0.006140772 0.007899122 -0.009326237 3 17 0.003476466 -0.005228307 -0.004547446 4 17 -0.008123831 -0.013296025 -0.005480968 5 17 -0.000385638 0.007206373 0.001533499 6 13 0.000024001 0.005231890 -0.002503969 7 13 0.004795671 0.002120308 0.011518582 8 17 0.002997351 -0.006420550 0.010152160 ------------------------------------------------------------------- Cartesian Forces: Max 0.013296025 RMS 0.006260963 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016515370 RMS 0.004991174 Search for a local minimum. Step number 20 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 19 20 DE= -9.67D-03 DEPred=-2.01D-02 R= 4.82D-01 Trust test= 4.82D-01 RLast= 7.39D-01 DXMaxT set to 1.70D+00 ITU= 0 0 1 1 1 0 -1 1 -1 1 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01646 0.01937 0.02296 0.03869 0.05614 Eigenvalues --- 0.06858 0.08048 0.11080 0.12247 0.15298 Eigenvalues --- 0.17280 0.17722 0.19905 0.22784 0.23561 Eigenvalues --- 0.23750 0.28311 0.43196 RFO step: Lambda=-4.99700532D-03 EMin= 1.64620360D-02 Quartic linear search produced a step of -0.25491. Iteration 1 RMS(Cart)= 0.10140064 RMS(Int)= 0.00510645 Iteration 2 RMS(Cart)= 0.00515859 RMS(Int)= 0.00131533 Iteration 3 RMS(Cart)= 0.00000639 RMS(Int)= 0.00131532 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00131532 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34869 -0.00340 -0.00659 -0.00784 -0.01443 4.33426 R2 4.65017 -0.00287 -0.04810 0.00282 -0.04547 4.60470 R3 5.37867 -0.01151 -0.03270 -0.18450 -0.21693 5.16175 R4 4.15482 -0.00767 -0.00298 -0.01527 -0.01825 4.13657 R5 4.20047 -0.01652 -0.02603 -0.05181 -0.07784 4.12263 R6 4.14780 -0.00653 -0.02001 -0.01759 -0.03760 4.11020 R7 4.89496 -0.01109 -0.01248 -0.10695 -0.11970 4.77526 R8 4.43710 -0.00592 -0.05207 -0.02510 -0.07700 4.36009 A1 1.51128 0.00095 -0.02518 0.02488 -0.00079 1.51048 A2 1.85705 0.00725 0.04984 0.00826 0.06207 1.91912 A3 1.58738 -0.00177 0.02645 -0.03331 -0.00608 1.58130 A4 2.19588 -0.00353 0.04788 -0.02609 0.02310 2.21899 A5 1.86810 0.00074 -0.01828 -0.02404 -0.04357 1.82453 A6 1.87966 0.00111 -0.00906 -0.03886 -0.04807 1.83160 A7 2.12493 0.00295 0.02153 -0.02755 -0.00647 2.11846 A8 1.52305 -0.00104 0.02994 -0.00915 0.02140 1.54445 A9 1.91057 0.00011 -0.01908 -0.02046 -0.04005 1.87052 A10 1.66140 0.00186 -0.03127 0.01761 -0.01445 1.64695 A11 3.45548 -0.00103 0.00816 -0.05735 -0.04965 3.40583 A12 4.06398 -0.00279 0.02960 -0.05013 -0.02047 4.04352 A13 4.03550 0.00305 0.00245 -0.04802 -0.04652 3.98898 A14 3.43362 -0.00093 0.01086 -0.02961 -0.01865 3.41497 A15 2.06174 -0.00288 -0.06062 -0.02417 -0.08233 1.97941 A16 2.12302 -0.00263 -0.08572 0.09260 0.01060 2.13362 A17 3.67921 0.00357 0.01253 0.06080 0.07272 3.75193 A18 4.51232 -0.00096 0.00564 -0.12363 -0.11826 4.39406 D1 -1.83199 0.00003 0.06007 -0.08745 -0.02474 -1.85674 D2 -0.00830 -0.00023 0.00625 0.00151 0.00682 -0.00148 D3 2.13167 -0.00445 -0.00562 0.00158 -0.00554 2.12613 D4 0.00917 0.00025 -0.00705 -0.00180 -0.00754 0.00163 D5 0.01009 0.00027 -0.00764 -0.00209 -0.00833 0.00176 D6 -2.05165 0.00315 0.05297 0.02208 0.07400 -1.97765 D7 -0.00873 -0.00025 0.00651 0.00149 0.00716 -0.00157 D8 1.76213 0.00071 0.00087 0.12512 0.12543 1.88756 Item Value Threshold Converged? Maximum Force 0.016515 0.000450 NO RMS Force 0.004991 0.000300 NO Maximum Displacement 0.296390 0.001800 NO RMS Displacement 0.101491 0.001200 NO Predicted change in Energy=-3.778236D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -3.138788 -1.050089 -0.775357 2 35 0 -0.056504 -0.198230 1.617603 3 17 0 -2.833668 2.533823 0.755360 4 17 0 2.597676 2.477969 0.875224 5 17 0 2.593124 -0.960446 -0.967873 6 13 0 1.641073 0.675514 0.103564 7 13 0 -1.897557 0.774506 -0.150244 8 17 0 -0.152907 1.528541 -1.458327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 3.994045 0.000000 3 Cl 3.909044 3.990015 0.000000 4 Cl 6.933876 3.841594 5.432954 0.000000 5 Cl 5.735845 3.779708 6.680533 3.901246 0.000000 6 Al 5.157256 2.436701 4.888913 2.181603 2.175027 7 Al 2.293593 2.731479 2.188977 4.915332 4.883113 8 Cl 4.003907 3.528793 3.619044 3.729957 3.738488 6 7 8 6 Al 0.000000 7 Al 3.549102 0.000000 8 Cl 2.526960 2.307261 0.000000 Symmetry turned off by external request. Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 0.5241335 0.2508546 0.2214975 Standard basis: 3-21G (6D, 7F) 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1662.8542646885 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 off. One-electron integrals computed using PRISM. NBasis= 124 RedAO= T EigKep= 4.40D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.013112 -0.001727 0.011587 Rot= 0.999997 0.001518 -0.001477 -0.001222 Ang= 0.28 deg. ExpMin= 6.39D-02 ExpMax= 6.10D+03 ExpMxC= 6.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31078055. 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) = -7438.22036952 A.U. after 11 cycles NFock= 11 Conv=0.99D-08 -V/T= 1.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 0.001034776 0.000536480 -0.002688089 2 35 -0.007464481 0.004184280 -0.003162743 3 17 0.002440671 -0.003952530 -0.000965231 4 17 -0.000708238 -0.004838143 -0.002287117 5 17 0.000633697 0.002991655 0.000766054 6 13 -0.001129733 0.005188517 -0.005099099 7 13 -0.002200455 0.000350539 0.011347286 8 17 0.007393763 -0.004460797 0.002088938 ------------------------------------------------------------------- Cartesian Forces: Max 0.011347286 RMS 0.004184581 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007730291 RMS 0.003119034 Search for a local minimum. Step number 21 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 20 21 DE= -4.66D-03 DEPred=-3.78D-03 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 3.77D-01 DXNew= 2.8541D+00 1.1304D+00 Trust test= 1.23D+00 RLast= 3.77D-01 DXMaxT set to 1.70D+00 ITU= 1 0 0 1 1 1 0 -1 1 -1 1 1 1 1 1 1 1 0 0 1 ITU= 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01895 0.02034 0.02304 0.03876 0.04415 Eigenvalues --- 0.05668 0.09086 0.11271 0.12575 0.15538 Eigenvalues --- 0.16392 0.17592 0.19906 0.22610 0.23385 Eigenvalues --- 0.23793 0.25677 0.42874 RFO step: Lambda=-3.19461113D-03 EMin= 1.89547294D-02 Quartic linear search produced a step of 0.28649. Iteration 1 RMS(Cart)= 0.05210619 RMS(Int)= 0.00086589 Iteration 2 RMS(Cart)= 0.00091343 RMS(Int)= 0.00015216 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00015216 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.33426 -0.00025 -0.00413 0.00484 0.00071 4.33497 R2 4.60470 0.00353 -0.01303 0.02841 0.01534 4.62004 R3 5.16175 -0.00773 -0.06215 -0.12072 -0.18287 4.97888 R4 4.13657 -0.00462 -0.00523 -0.01554 -0.02077 4.11580 R5 4.12263 -0.00512 -0.02230 -0.01444 -0.03674 4.08589 R6 4.11020 -0.00235 -0.01077 -0.00637 -0.01714 4.09306 R7 4.77526 -0.00709 -0.03429 -0.07942 -0.11371 4.66156 R8 4.36009 0.00328 -0.02206 0.00634 -0.01568 4.34441 A1 1.51048 0.00199 -0.00023 0.00691 0.00652 1.51700 A2 1.91912 0.00332 0.01778 0.01254 0.03007 1.94919 A3 1.58130 -0.00228 -0.00174 -0.01269 -0.01459 1.56671 A4 2.21899 -0.00416 0.00662 -0.01990 -0.01341 2.20558 A5 1.82453 0.00265 -0.01248 0.02930 0.01691 1.84144 A6 1.83160 0.00450 -0.01377 0.05294 0.03947 1.87107 A7 2.11846 0.00117 -0.00185 0.02284 0.02100 2.13946 A8 1.54445 -0.00190 0.00613 0.00233 0.00868 1.55313 A9 1.87052 0.00238 -0.01147 0.03415 0.02251 1.89303 A10 1.64695 0.00219 -0.00414 0.00347 -0.00062 1.64633 A11 3.40583 0.00037 -0.01422 0.01661 0.00232 3.40815 A12 4.04352 -0.00151 -0.00586 0.00940 0.00351 4.04702 A13 3.98898 0.00354 -0.01333 0.05699 0.04351 4.03249 A14 3.41497 0.00047 -0.00534 0.03648 0.03119 3.44616 A15 1.97941 0.00054 -0.02359 -0.00708 -0.03067 1.94875 A16 2.13362 -0.00041 0.00304 0.02112 0.02400 2.15761 A17 3.75193 0.00390 0.02083 0.02185 0.04231 3.79423 A18 4.39406 0.00206 -0.03388 0.06699 0.03305 4.42711 D1 -1.85674 0.00000 -0.00709 0.00345 -0.00368 -1.86041 D2 -0.00148 -0.00044 0.00195 0.00419 0.00619 0.00471 D3 2.12613 -0.00467 -0.00159 -0.05687 -0.05880 2.06732 D4 0.00163 0.00048 -0.00216 -0.00462 -0.00668 -0.00505 D5 0.00176 0.00052 -0.00239 -0.00501 -0.00716 -0.00540 D6 -1.97765 -0.00002 0.02120 0.00207 0.02350 -1.95415 D7 -0.00157 -0.00047 0.00205 0.00443 0.00658 0.00501 D8 1.88756 -0.00253 0.03593 -0.06257 -0.02647 1.86109 Item Value Threshold Converged? Maximum Force 0.007730 0.000450 NO RMS Force 0.003119 0.000300 NO Maximum Displacement 0.136349 0.001800 NO RMS Displacement 0.051992 0.001200 NO Predicted change in Energy=-1.996068D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -3.099153 -1.036470 -0.831306 2 35 0 -0.106728 -0.126077 1.617353 3 17 0 -2.791373 2.511693 0.812693 4 17 0 2.565685 2.460526 0.848844 5 17 0 2.591422 -0.955413 -0.954269 6 13 0 1.613985 0.678565 0.078247 7 13 0 -1.875936 0.768329 -0.118051 8 17 0 -0.145454 1.480434 -1.453559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 3.972323 0.000000 3 Cl 3.922616 3.848718 0.000000 4 Cl 6.866023 3.797751 5.357425 0.000000 5 Cl 5.692481 3.818515 6.642098 3.862709 0.000000 6 Al 5.097284 2.444821 4.827727 2.162160 2.165955 7 Al 2.293969 2.634708 2.177987 4.850403 4.860847 8 Cl 3.930184 3.465960 3.633219 3.689433 3.697720 6 7 8 6 Al 0.000000 7 Al 3.496589 0.000000 8 Cl 2.466789 2.298965 0.000000 Symmetry turned off by external request. Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 0.5310757 0.2570036 0.2254775 Standard basis: 3-21G (6D, 7F) 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1678.9162040563 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 off. One-electron integrals computed using PRISM. NBasis= 124 RedAO= T EigKep= 4.39D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.001068 0.017555 -0.005692 Rot= 0.999996 0.000807 0.002779 0.000055 Ang= 0.33 deg. ExpMin= 6.39D-02 ExpMax= 6.10D+03 ExpMxC= 6.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31078055. 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) = -7438.22300272 A.U. after 11 cycles NFock= 11 Conv=0.19D-08 -V/T= 1.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 0.000230315 0.000633865 -0.002056007 2 35 -0.004548041 0.000062812 0.000442257 3 17 0.000425759 -0.001061235 -0.000898832 4 17 0.002074251 0.000116606 -0.000123931 5 17 0.001104651 0.000484523 0.000306022 6 13 -0.001366319 0.002724354 -0.004930160 7 13 -0.005495991 -0.002378464 0.009978176 8 17 0.007575375 -0.000582462 -0.002717526 ------------------------------------------------------------------- Cartesian Forces: Max 0.009978176 RMS 0.003339752 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007374660 RMS 0.002244607 Search for a local minimum. Step number 22 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 20 21 22 DE= -2.63D-03 DEPred=-2.00D-03 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 2.56D-01 DXNew= 2.8541D+00 7.6673D-01 Trust test= 1.32D+00 RLast= 2.56D-01 DXMaxT set to 1.70D+00 ITU= 1 1 0 0 1 1 1 0 -1 1 -1 1 1 1 1 1 1 1 0 0 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01687 0.01951 0.02325 0.03696 0.04166 Eigenvalues --- 0.05661 0.09781 0.11309 0.12032 0.15008 Eigenvalues --- 0.16217 0.17683 0.19558 0.22161 0.23362 Eigenvalues --- 0.23774 0.27860 0.43748 RFO step: Lambda=-1.61124991D-03 EMin= 1.68675447D-02 Quartic linear search produced a step of 0.48404. Iteration 1 RMS(Cart)= 0.04868134 RMS(Int)= 0.00201438 Iteration 2 RMS(Cart)= 0.00246101 RMS(Int)= 0.00084355 Iteration 3 RMS(Cart)= 0.00000273 RMS(Int)= 0.00084354 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00084354 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.33497 0.00002 0.00034 -0.00076 -0.00042 4.33456 R2 4.62004 0.00486 0.00743 0.03726 0.04472 4.66476 R3 4.97888 -0.00262 -0.08852 -0.04648 -0.13507 4.84381 R4 4.11580 -0.00141 -0.01005 -0.00429 -0.01434 4.10146 R5 4.08589 0.00097 -0.01778 0.00432 -0.01346 4.07243 R6 4.09306 -0.00001 -0.00830 0.00053 -0.00777 4.08529 R7 4.66156 -0.00319 -0.05504 -0.04571 -0.10067 4.56089 R8 4.34441 0.00737 -0.00759 0.04407 0.03644 4.38086 A1 1.51700 0.00168 0.00315 0.01478 0.01774 1.53474 A2 1.94919 0.00063 0.01456 -0.00960 0.00467 1.95387 A3 1.56671 -0.00129 -0.00706 -0.01478 -0.02199 1.54472 A4 2.20558 -0.00313 -0.00649 -0.03169 -0.03821 2.16737 A5 1.84144 0.00220 0.00819 0.02063 0.02898 1.87043 A6 1.87107 0.00344 0.01911 0.01536 0.03206 1.90313 A7 2.13946 0.00010 0.01016 -0.00756 0.00089 2.14035 A8 1.55313 -0.00179 0.00420 -0.01475 -0.01066 1.54246 A9 1.89303 0.00141 0.01090 0.00595 0.01659 1.90963 A10 1.64633 0.00141 -0.00030 0.01500 0.01468 1.66100 A11 3.40815 0.00091 0.00112 0.00584 0.00699 3.41514 A12 4.04702 -0.00094 0.00170 -0.01106 -0.00922 4.03780 A13 4.03249 0.00151 0.02106 -0.00161 0.01748 4.04997 A14 3.44616 -0.00038 0.01510 -0.00880 0.00593 3.45209 A15 1.94875 0.00172 -0.01484 0.03396 0.01892 1.96767 A16 2.15761 0.00052 0.01162 0.00680 0.01794 2.17555 A17 3.79423 0.00386 0.02048 0.09597 0.11655 3.91078 A18 4.42711 0.00011 0.01600 -0.07202 -0.05502 4.37209 D1 -1.86041 -0.00070 -0.00178 -0.02332 -0.02558 -1.88599 D2 0.00471 -0.00062 0.00300 -0.02269 -0.02011 -0.01541 D3 2.06732 -0.00296 -0.02846 -0.03300 -0.06410 2.00322 D4 -0.00505 0.00067 -0.00323 0.02445 0.02109 0.01604 D5 -0.00540 0.00072 -0.00347 0.02613 0.02250 0.01709 D6 -1.95415 -0.00100 0.01138 -0.00783 0.00358 -1.95057 D7 0.00501 -0.00066 0.00319 -0.02417 -0.02148 -0.01646 D8 1.86109 -0.00077 -0.01281 0.04785 0.03355 1.89463 Item Value Threshold Converged? Maximum Force 0.007375 0.000450 NO RMS Force 0.002245 0.000300 NO Maximum Displacement 0.146129 0.001800 NO RMS Displacement 0.048845 0.001200 NO Predicted change in Energy=-1.313772D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -3.069097 -1.006656 -0.888215 2 35 0 -0.134499 -0.115769 1.614232 3 17 0 -2.841992 2.513847 0.813425 4 17 0 2.607916 2.447224 0.803311 5 17 0 2.608419 -0.943577 -0.944547 6 13 0 1.608655 0.687638 0.062020 7 13 0 -1.882905 0.764216 -0.040723 8 17 0 -0.144049 1.434664 -1.419551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 3.958256 0.000000 3 Cl 3.916772 3.858328 0.000000 4 Cl 6.857042 3.840230 5.450325 0.000000 5 Cl 5.678145 3.841381 6.689636 3.814779 0.000000 6 Al 5.065070 2.468483 4.869077 2.155036 2.161844 7 Al 2.293749 2.563234 2.170398 4.869536 4.889319 8 Cl 3.846852 3.407018 3.664658 3.679634 3.668479 6 7 8 6 Al 0.000000 7 Al 3.493910 0.000000 8 Cl 2.413518 2.318251 0.000000 Symmetry turned off by external request. Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 0.5356247 0.2576802 0.2253648 Standard basis: 3-21G (6D, 7F) 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1684.0234353855 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 off. One-electron integrals computed using PRISM. NBasis= 124 RedAO= T EigKep= 4.38D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000914 0.007544 -0.013194 Rot= 0.999996 -0.001295 0.002346 0.000543 Ang= -0.31 deg. ExpMin= 6.39D-02 ExpMax= 6.10D+03 ExpMxC= 6.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31078055. 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) = -7438.22433657 A.U. after 11 cycles NFock= 11 Conv=0.26D-08 -V/T= 1.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000815188 -0.000112272 -0.000896149 2 35 -0.001173394 -0.000989056 0.004488501 3 17 0.000383469 0.000361068 0.000436470 4 17 0.002024336 0.002005590 0.001666553 5 17 0.001222724 -0.001310075 0.000226529 6 13 -0.001305500 0.000674037 -0.004733113 7 13 -0.005796076 -0.003332388 0.003657867 8 17 0.005459630 0.002703096 -0.004846658 ------------------------------------------------------------------- Cartesian Forces: Max 0.005796076 RMS 0.002752688 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007392769 RMS 0.001845530 Search for a local minimum. Step number 23 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 21 22 23 DE= -1.33D-03 DEPred=-1.31D-03 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 2.50D-01 DXNew= 2.8541D+00 7.4933D-01 Trust test= 1.02D+00 RLast= 2.50D-01 DXMaxT set to 1.70D+00 ITU= 1 1 1 0 0 1 1 1 0 -1 1 -1 1 1 1 1 1 1 1 0 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01504 0.02263 0.02345 0.04086 0.04310 Eigenvalues --- 0.05661 0.09343 0.11216 0.11488 0.14485 Eigenvalues --- 0.16055 0.18503 0.19135 0.22240 0.23390 Eigenvalues --- 0.23765 0.30077 0.43926 RFO step: Lambda=-1.21645196D-03 EMin= 1.50355772D-02 Quartic linear search produced a step of 0.11171. Iteration 1 RMS(Cart)= 0.05382786 RMS(Int)= 0.00186270 Iteration 2 RMS(Cart)= 0.00189676 RMS(Int)= 0.00076238 Iteration 3 RMS(Cart)= 0.00000130 RMS(Int)= 0.00076238 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00076238 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.33456 0.00084 -0.00005 0.00171 0.00166 4.33622 R2 4.66476 0.00397 0.00500 0.05205 0.05707 4.72183 R3 4.84381 0.00133 -0.01509 -0.02414 -0.03926 4.80455 R4 4.10146 0.00029 -0.00160 -0.01276 -0.01436 4.08710 R5 4.07243 0.00315 -0.00150 -0.00141 -0.00291 4.06952 R6 4.08529 0.00145 -0.00087 -0.00177 -0.00264 4.08265 R7 4.56089 0.00011 -0.01125 -0.03283 -0.04405 4.51684 R8 4.38086 0.00739 0.00407 0.04462 0.04866 4.42952 A1 1.53474 -0.00053 0.00198 -0.00273 -0.00086 1.53388 A2 1.95387 -0.00050 0.00052 0.00203 -0.00015 1.95372 A3 1.54472 0.00133 -0.00246 0.00113 -0.00143 1.54328 A4 2.16737 -0.00094 -0.00427 -0.01226 -0.01811 2.14926 A5 1.87043 0.00060 0.00324 0.03250 0.03570 1.90613 A6 1.90313 0.00246 0.00358 0.04870 0.05244 1.95557 A7 2.14035 -0.00011 0.00010 0.02067 0.02077 2.16112 A8 1.54246 0.00043 -0.00119 0.00186 0.00060 1.54306 A9 1.90963 -0.00045 0.00185 0.01499 0.01684 1.92647 A10 1.66100 -0.00120 0.00164 0.00041 0.00195 1.66295 A11 3.41514 0.00193 0.00078 0.03363 0.03427 3.44941 A12 4.03780 -0.00034 -0.00103 0.02024 0.01759 4.05539 A13 4.04997 -0.00056 0.00195 0.03567 0.03762 4.08759 A14 3.45209 -0.00002 0.00066 0.01686 0.01745 3.46953 A15 1.96767 -0.00033 0.00211 -0.05430 -0.05344 1.91423 A16 2.17555 0.00198 0.00200 0.10212 0.10355 2.27910 A17 3.91078 0.00098 0.01302 0.00252 0.01538 3.92616 A18 4.37209 0.00203 -0.00615 0.06911 0.06294 4.43503 D1 -1.88599 -0.00148 -0.00286 -0.03867 -0.03979 -1.92578 D2 -0.01541 0.00060 -0.00225 0.01977 0.01758 0.00217 D3 2.00322 -0.00037 -0.00716 -0.04362 -0.05090 1.95233 D4 0.01604 -0.00065 0.00236 -0.02086 -0.01825 -0.00221 D5 0.01709 -0.00069 0.00251 -0.02219 -0.01946 -0.00236 D6 -1.95057 -0.00036 0.00040 0.03211 0.03398 -1.91659 D7 -0.01646 0.00065 -0.00240 0.02111 0.01878 0.00232 D8 1.89463 -0.00138 0.00375 -0.04800 -0.04415 1.85048 Item Value Threshold Converged? Maximum Force 0.007393 0.000450 NO RMS Force 0.001846 0.000300 NO Maximum Displacement 0.143589 0.001800 NO RMS Displacement 0.053424 0.001200 NO Predicted change in Energy=-6.549548D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -3.081752 -0.989575 -0.944075 2 35 0 -0.145341 -0.049024 1.625328 3 17 0 -2.816269 2.479688 0.889409 4 17 0 2.603671 2.433364 0.800930 5 17 0 2.646494 -0.963709 -0.887422 6 13 0 1.599759 0.703338 0.002985 7 13 0 -1.898086 0.752292 -0.032948 8 17 0 -0.156028 1.415213 -1.454254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 4.013599 0.000000 3 Cl 3.932928 3.750975 0.000000 4 Cl 6.861894 3.794595 5.420860 0.000000 5 Cl 5.728584 3.865864 6.697454 3.793741 0.000000 6 Al 5.067487 2.498684 4.841742 2.153496 2.160446 7 Al 2.294628 2.542460 2.162799 4.877209 4.932341 8 Cl 3.821406 3.409975 3.701721 3.706538 3.719503 6 7 8 6 Al 0.000000 7 Al 3.498372 0.000000 8 Cl 2.390209 2.344000 0.000000 Symmetry turned off by external request. Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 0.5366143 0.2571327 0.2241134 Standard basis: 3-21G (6D, 7F) 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1682.8021223492 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 off. One-electron integrals computed using PRISM. NBasis= 124 RedAO= T EigKep= 4.39D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.004346 0.015832 -0.002656 Rot= 0.999998 0.000560 0.001859 0.000678 Ang= 0.24 deg. ExpMin= 6.39D-02 ExpMax= 6.10D+03 ExpMxC= 6.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31078055. 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) = -7438.22474808 A.U. after 11 cycles NFock= 11 Conv=0.27D-08 -V/T= 1.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000557991 0.000193218 -0.000110944 2 35 0.000652076 -0.002710978 0.001963610 3 17 -0.001579481 0.002814098 -0.000252904 4 17 0.002273983 0.003461803 0.000720604 5 17 0.000304312 -0.001388684 -0.000919674 6 13 -0.002212437 -0.000668640 0.000062264 7 13 -0.003048951 -0.004311971 0.002696994 8 17 0.004168488 0.002611153 -0.004159950 ------------------------------------------------------------------- Cartesian Forces: Max 0.004311971 RMS 0.002282349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005402452 RMS 0.001615912 Search for a local minimum. Step number 24 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 22 23 24 DE= -4.12D-04 DEPred=-6.55D-04 R= 6.28D-01 TightC=F SS= 1.41D+00 RLast= 2.10D-01 DXNew= 2.8541D+00 6.2953D-01 Trust test= 6.28D-01 RLast= 2.10D-01 DXMaxT set to 1.70D+00 ITU= 1 1 1 1 0 0 1 1 1 0 -1 1 -1 1 1 1 1 1 1 1 ITU= 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01594 0.02327 0.03216 0.03852 0.04432 Eigenvalues --- 0.05811 0.08250 0.10895 0.11392 0.14068 Eigenvalues --- 0.16090 0.18325 0.18910 0.22353 0.23416 Eigenvalues --- 0.23788 0.30096 0.43626 RFO step: Lambda=-6.18934239D-04 EMin= 1.59436735D-02 Quartic linear search produced a step of -0.25473. Iteration 1 RMS(Cart)= 0.02968169 RMS(Int)= 0.00058605 Iteration 2 RMS(Cart)= 0.00061642 RMS(Int)= 0.00029268 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00029268 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.33622 0.00018 -0.00042 0.00233 0.00190 4.33812 R2 4.72183 0.00174 -0.01454 0.04027 0.02575 4.74757 R3 4.80455 0.00210 0.01000 -0.00827 0.00173 4.80628 R4 4.08710 0.00281 0.00366 0.00023 0.00389 4.09099 R5 4.06952 0.00411 0.00074 0.00873 0.00947 4.07899 R6 4.08265 0.00160 0.00067 0.00238 0.00305 4.08570 R7 4.51684 0.00014 0.01122 -0.02601 -0.01478 4.50206 R8 4.42952 0.00540 -0.01239 0.05263 0.04022 4.46974 A1 1.53388 -0.00017 0.00022 0.00422 0.00435 1.53823 A2 1.95372 -0.00150 0.00004 -0.01273 -0.01209 1.94163 A3 1.54328 0.00098 0.00037 -0.00219 -0.00185 1.54143 A4 2.14926 0.00071 0.00461 -0.01807 -0.01309 2.13617 A5 1.90613 -0.00053 -0.00909 0.01506 0.00601 1.91214 A6 1.95557 -0.00032 -0.01336 0.01474 0.00082 1.95639 A7 2.16112 -0.00037 -0.00529 -0.00319 -0.00894 2.15218 A8 1.54306 -0.00016 -0.00015 -0.00766 -0.00779 1.53527 A9 1.92647 -0.00114 -0.00429 -0.00514 -0.00953 1.91694 A10 1.66295 -0.00065 -0.00050 0.00569 0.00507 1.66802 A11 3.44941 0.00046 -0.00873 0.01288 0.00416 3.45357 A12 4.05539 0.00018 -0.00448 -0.00301 -0.00708 4.04831 A13 4.08759 -0.00151 -0.00958 -0.00833 -0.01847 4.06912 A14 3.46953 -0.00131 -0.00444 -0.01280 -0.01732 3.45221 A15 1.91423 0.00171 0.01361 0.02528 0.03919 1.95341 A16 2.27910 -0.00140 -0.02638 0.00007 -0.02624 2.25285 A17 3.92616 0.00135 -0.00392 0.05661 0.05256 3.97872 A18 4.43503 -0.00177 -0.01603 -0.02994 -0.04575 4.38927 D1 -1.92578 0.00031 0.01013 -0.01016 -0.00049 -1.92627 D2 0.00217 -0.00051 -0.00448 -0.01191 -0.01659 -0.01442 D3 1.95233 0.00079 0.01296 -0.01857 -0.00641 1.94591 D4 -0.00221 0.00052 0.00465 0.01218 0.01674 0.01453 D5 -0.00236 0.00056 0.00496 0.01300 0.01793 0.01557 D6 -1.91659 -0.00116 -0.00866 -0.01228 -0.02125 -1.93784 D7 0.00232 -0.00055 -0.00479 -0.01275 -0.01770 -0.01538 D8 1.85048 0.00122 0.01125 0.01720 0.02805 1.87853 Item Value Threshold Converged? Maximum Force 0.005402 0.000450 NO RMS Force 0.001616 0.000300 NO Maximum Displacement 0.079028 0.001800 NO RMS Displacement 0.029581 0.001200 NO Predicted change in Energy=-3.708517D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -3.083243 -0.981612 -0.954843 2 35 0 -0.145313 -0.083558 1.632183 3 17 0 -2.854748 2.492710 0.859539 4 17 0 2.645491 2.441482 0.779558 5 17 0 2.642699 -0.953421 -0.896330 6 13 0 1.606456 0.710490 0.015864 7 13 0 -1.909629 0.745637 -0.001333 8 17 0 -0.149265 1.409859 -1.434686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 4.016296 0.000000 3 Cl 3.926207 3.817744 0.000000 4 Cl 6.895223 3.858935 5.501059 0.000000 5 Cl 5.726310 3.863036 6.721668 3.786023 0.000000 6 Al 5.079247 2.512308 4.877543 2.158507 2.162059 7 Al 2.295635 2.543374 2.164858 4.922885 4.940800 8 Cl 3.815443 3.411157 3.708864 3.711843 3.697293 6 7 8 6 Al 0.000000 7 Al 3.516302 0.000000 8 Cl 2.382386 2.365285 0.000000 Symmetry turned off by external request. Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 0.5351889 0.2544138 0.2227756 Standard basis: 3-21G (6D, 7F) 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1677.8431321347 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 off. One-electron integrals computed using PRISM. NBasis= 124 RedAO= T EigKep= 4.39D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000520 -0.005698 -0.004652 Rot= 0.999999 -0.001293 0.000227 0.000297 Ang= -0.15 deg. ExpMin= 6.39D-02 ExpMax= 6.10D+03 ExpMxC= 6.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31078055. 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) = -7438.22513849 A.U. after 10 cycles NFock= 10 Conv=0.86D-08 -V/T= 1.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000526369 0.000050376 0.000399711 2 35 0.000789953 -0.000627690 0.001556424 3 17 -0.000416230 0.001738641 0.000409357 4 17 0.000737854 0.001887041 0.001043978 5 17 0.000363270 -0.001503438 -0.000400795 6 13 -0.001973355 -0.000460870 -0.000586280 7 13 -0.001297110 -0.003633117 0.000036685 8 17 0.002321988 0.002549056 -0.002459078 ------------------------------------------------------------------- Cartesian Forces: Max 0.003633117 RMS 0.001475660 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003110611 RMS 0.001101568 Search for a local minimum. Step number 25 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 22 23 24 25 DE= -3.90D-04 DEPred=-3.71D-04 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 1.16D-01 DXNew= 2.8541D+00 3.4873D-01 Trust test= 1.05D+00 RLast= 1.16D-01 DXMaxT set to 1.70D+00 ITU= 1 1 1 1 1 0 0 1 1 1 0 -1 1 -1 1 1 1 1 1 1 ITU= 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01714 0.02334 0.03750 0.03993 0.04854 Eigenvalues --- 0.05787 0.06885 0.11161 0.11398 0.14013 Eigenvalues --- 0.16390 0.18449 0.18851 0.22388 0.23601 Eigenvalues --- 0.23812 0.26493 0.42786 RFO step: Lambda=-2.21546619D-04 EMin= 1.71393839D-02 Quartic linear search produced a step of 0.09338. Iteration 1 RMS(Cart)= 0.00876941 RMS(Int)= 0.00004186 Iteration 2 RMS(Cart)= 0.00005205 RMS(Int)= 0.00002373 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002373 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.33812 0.00006 0.00018 -0.00143 -0.00125 4.33687 R2 4.74757 0.00019 0.00240 0.01123 0.01364 4.76121 R3 4.80628 0.00089 0.00016 0.01143 0.01159 4.81787 R4 4.09099 0.00175 0.00036 0.00391 0.00428 4.09527 R5 4.07899 0.00224 0.00088 0.00544 0.00633 4.08532 R6 4.08570 0.00150 0.00028 0.00318 0.00346 4.08916 R7 4.50206 0.00025 -0.00138 0.00074 -0.00064 4.50142 R8 4.46974 0.00311 0.00376 0.02143 0.02518 4.49492 A1 1.53823 -0.00102 0.00041 -0.00387 -0.00348 1.53476 A2 1.94163 -0.00101 -0.00113 -0.00855 -0.00971 1.93192 A3 1.54143 0.00175 -0.00017 0.00643 0.00626 1.54769 A4 2.13617 0.00111 -0.00122 0.00357 0.00232 2.13849 A5 1.91214 -0.00091 0.00056 -0.00016 0.00040 1.91254 A6 1.95639 0.00001 0.00008 0.00316 0.00319 1.95958 A7 2.15218 0.00009 -0.00083 0.00070 -0.00017 2.15201 A8 1.53527 0.00102 -0.00073 0.00220 0.00147 1.53674 A9 1.91694 -0.00150 -0.00089 -0.01189 -0.01278 1.90416 A10 1.66802 -0.00174 0.00047 -0.00461 -0.00416 1.66387 A11 3.45357 0.00084 0.00039 0.00627 0.00665 3.46022 A12 4.04831 0.00020 -0.00066 0.00342 0.00272 4.05102 A13 4.06912 -0.00140 -0.00173 -0.01119 -0.01295 4.05616 A14 3.45221 -0.00048 -0.00162 -0.00969 -0.01131 3.44090 A15 1.95341 -0.00045 0.00366 -0.00355 0.00009 1.95351 A16 2.25285 0.00033 -0.00245 0.01211 0.00968 2.26254 A17 3.97872 -0.00046 0.00491 -0.00564 -0.00074 3.97798 A18 4.38927 0.00054 -0.00427 0.00664 0.00238 4.39165 D1 -1.92627 -0.00030 -0.00005 -0.00308 -0.00307 -1.92933 D2 -0.01442 0.00048 -0.00155 0.00479 0.00323 -0.01119 D3 1.94591 0.00140 -0.00060 0.00939 0.00873 1.95465 D4 0.01453 -0.00050 0.00156 -0.00489 -0.00332 0.01121 D5 0.01557 -0.00053 0.00167 -0.00522 -0.00353 0.01204 D6 -1.93784 -0.00008 -0.00198 -0.00167 -0.00363 -1.94147 D7 -0.01538 0.00053 -0.00165 0.00515 0.00348 -0.01190 D8 1.87853 -0.00001 0.00262 -0.00148 0.00110 1.87963 Item Value Threshold Converged? Maximum Force 0.003111 0.000450 NO RMS Force 0.001102 0.000300 NO Maximum Displacement 0.023845 0.001800 NO RMS Displacement 0.008782 0.001200 NO Predicted change in Energy=-1.135438D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -3.095861 -0.985468 -0.950060 2 35 0 -0.142276 -0.091212 1.634395 3 17 0 -2.848151 2.493545 0.855396 4 17 0 2.647014 2.445807 0.785162 5 17 0 2.641981 -0.956206 -0.892022 6 13 0 1.606993 0.716021 0.010683 7 13 0 -1.912161 0.737506 -0.002898 8 17 0 -0.145091 1.421594 -1.440703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 4.025265 0.000000 3 Cl 3.927411 3.822246 0.000000 4 Cl 6.911241 3.864945 5.495821 0.000000 5 Cl 5.738209 3.857860 6.715340 3.792975 0.000000 6 Al 5.092634 2.519525 4.870466 2.161856 2.163890 7 Al 2.294973 2.549508 2.167122 4.932080 4.939576 8 Cl 3.839494 3.427070 3.705089 3.714746 3.704423 6 7 8 6 Al 0.000000 7 Al 3.519246 0.000000 8 Cl 2.382048 2.378612 0.000000 Symmetry turned off by external request. Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 0.5340931 0.2532652 0.2222490 Standard basis: 3-21G (6D, 7F) 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1675.0052819483 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 off. One-electron integrals computed using PRISM. NBasis= 124 RedAO= T EigKep= 4.40D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.002143 -0.002444 0.001234 Rot= 1.000000 -0.000039 -0.000256 0.000104 Ang= -0.03 deg. ExpMin= 6.39D-02 ExpMax= 6.10D+03 ExpMxC= 6.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31078055. 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) = -7438.22530700 A.U. after 11 cycles NFock= 11 Conv=0.16D-08 -V/T= 1.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000269251 0.000032905 0.000225183 2 35 0.000512463 0.000134594 0.000018917 3 17 -0.000217023 0.001175195 0.000209449 4 17 0.000267560 0.001045051 0.000616647 5 17 0.000158416 -0.000987435 -0.000355907 6 13 -0.001825523 -0.000253555 0.000025711 7 13 -0.000028870 -0.002512723 0.000280028 8 17 0.001402230 0.001365967 -0.001020027 ------------------------------------------------------------------- Cartesian Forces: Max 0.002512723 RMS 0.000894690 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001458437 RMS 0.000666014 Search for a local minimum. Step number 26 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 22 23 24 25 26 DE= -1.69D-04 DEPred=-1.14D-04 R= 1.48D+00 TightC=F SS= 1.41D+00 RLast= 4.43D-02 DXNew= 2.8541D+00 1.3297D-01 Trust test= 1.48D+00 RLast= 4.43D-02 DXMaxT set to 1.70D+00 ITU= 1 1 1 1 1 1 0 0 1 1 1 0 -1 1 -1 1 1 1 1 1 ITU= 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01555 0.02316 0.03569 0.03865 0.04686 Eigenvalues --- 0.05493 0.07110 0.11361 0.11736 0.12795 Eigenvalues --- 0.15950 0.17686 0.18828 0.20556 0.22398 Eigenvalues --- 0.23752 0.24012 0.42691 RFO step: Lambda=-6.03956237D-05 EMin= 1.55548510D-02 Quartic linear search produced a step of 0.98949. Iteration 1 RMS(Cart)= 0.01228498 RMS(Int)= 0.00009477 Iteration 2 RMS(Cart)= 0.00012664 RMS(Int)= 0.00004467 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004467 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.33687 0.00002 -0.00124 0.00041 -0.00083 4.33605 R2 4.76121 -0.00063 0.01350 -0.00367 0.00982 4.77104 R3 4.81787 -0.00016 0.01147 -0.01771 -0.00624 4.81163 R4 4.09527 0.00113 0.00423 0.00280 0.00703 4.10230 R5 4.08532 0.00118 0.00626 0.00116 0.00742 4.09273 R6 4.08916 0.00099 0.00342 0.00191 0.00534 4.09450 R7 4.50142 -0.00028 -0.00063 -0.01079 -0.01142 4.49000 R8 4.49492 0.00146 0.02492 0.00405 0.02896 4.52389 A1 1.53476 -0.00062 -0.00344 -0.00117 -0.00464 1.53012 A2 1.93192 -0.00058 -0.00961 -0.00309 -0.01276 1.91916 A3 1.54769 0.00113 0.00619 0.00291 0.00913 1.55682 A4 2.13849 0.00088 0.00229 0.00345 0.00568 2.14416 A5 1.91254 -0.00063 0.00039 -0.00181 -0.00145 1.91108 A6 1.95958 -0.00006 0.00316 0.00090 0.00404 1.96362 A7 2.15201 0.00021 -0.00017 0.00014 -0.00004 2.15196 A8 1.53674 0.00067 0.00145 0.00291 0.00434 1.54108 A9 1.90416 -0.00108 -0.01265 -0.00902 -0.02166 1.88249 A10 1.66387 -0.00117 -0.00411 -0.00460 -0.00874 1.65513 A11 3.46022 0.00050 0.00658 0.00110 0.00767 3.46790 A12 4.05102 0.00025 0.00269 0.00164 0.00422 4.05525 A13 4.05616 -0.00087 -0.01282 -0.00888 -0.02171 4.03446 A14 3.44090 -0.00041 -0.01119 -0.00611 -0.01732 3.42357 A15 1.95351 -0.00038 0.00009 -0.00191 -0.00184 1.95167 A16 2.26254 0.00006 0.00958 0.00291 0.01255 2.27508 A17 3.97798 -0.00019 -0.00073 0.00885 0.00812 3.98611 A18 4.39165 0.00030 0.00235 -0.00511 -0.00276 4.38890 D1 -1.92933 -0.00001 -0.00304 0.00011 -0.00276 -1.93209 D2 -0.01119 0.00030 0.00319 0.00196 0.00518 -0.00601 D3 1.95465 0.00083 0.00864 0.00057 0.00920 1.96385 D4 0.01121 -0.00030 -0.00328 -0.00201 -0.00524 0.00597 D5 0.01204 -0.00033 -0.00349 -0.00217 -0.00563 0.00641 D6 -1.94147 0.00005 -0.00359 -0.00026 -0.00379 -1.94525 D7 -0.01190 0.00032 0.00345 0.00211 0.00554 -0.00636 D8 1.87963 0.00002 0.00109 0.00723 0.00830 1.88793 Item Value Threshold Converged? Maximum Force 0.001458 0.000450 NO RMS Force 0.000666 0.000300 NO Maximum Displacement 0.032270 0.001800 NO RMS Displacement 0.012328 0.001200 NO Predicted change in Energy=-8.205078D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -3.103734 -0.992144 -0.942276 2 35 0 -0.139366 -0.100672 1.634305 3 17 0 -2.834577 2.497875 0.844902 4 17 0 2.641315 2.450820 0.794481 5 17 0 2.633968 -0.960724 -0.890077 6 13 0 1.603032 0.722670 0.003235 7 13 0 -1.909026 0.725092 0.000418 8 17 0 -0.139165 1.438670 -1.445037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 4.027526 0.000000 3 Cl 3.930226 3.826195 0.000000 4 Cl 6.919242 3.866213 5.476326 0.000000 5 Cl 5.738025 3.847541 6.699033 3.804789 0.000000 6 Al 5.097865 2.524724 4.853054 2.165780 2.166714 7 Al 2.294536 2.546207 2.170842 4.930951 4.926841 8 Cl 3.866561 3.442662 3.692016 3.710924 3.708819 6 7 8 6 Al 0.000000 7 Al 3.512061 0.000000 8 Cl 2.376005 2.393939 0.000000 Symmetry turned off by external request. Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 0.5328592 0.2529930 0.2223439 Standard basis: 3-21G (6D, 7F) 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1673.7434897607 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 off. One-electron integrals computed using PRISM. NBasis= 124 RedAO= T EigKep= 4.40D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.001074 -0.003090 0.001314 Rot= 1.000000 0.000007 -0.000269 0.000004 Ang= 0.03 deg. ExpMin= 6.39D-02 ExpMax= 6.10D+03 ExpMxC= 6.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31078055. 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) = -7438.22540334 A.U. after 11 cycles NFock= 11 Conv=0.18D-08 -V/T= 1.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000000135 0.000055496 0.000073227 2 35 0.000345945 0.000548357 -0.000717684 3 17 0.000052791 0.000204576 0.000004461 4 17 -0.000146367 0.000010751 0.000135694 5 17 -0.000096492 -0.000200570 -0.000177778 6 13 -0.000666559 -0.000026953 0.000513874 7 13 0.000261989 -0.000700462 0.000122507 8 17 0.000248828 0.000108805 0.000045699 ------------------------------------------------------------------- Cartesian Forces: Max 0.000717684 RMS 0.000320733 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000862704 RMS 0.000234838 Search for a local minimum. Step number 27 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 22 23 24 25 26 27 DE= -9.63D-05 DEPred=-8.21D-05 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 5.91D-02 DXNew= 2.8541D+00 1.7737D-01 Trust test= 1.17D+00 RLast= 5.91D-02 DXMaxT set to 1.70D+00 ITU= 1 1 1 1 1 1 1 0 0 1 1 1 0 -1 1 -1 1 1 1 1 ITU= 1 1 1 0 0 1 0 Eigenvalues --- 0.01607 0.02288 0.03432 0.03779 0.04567 Eigenvalues --- 0.05304 0.07313 0.10745 0.11382 0.12097 Eigenvalues --- 0.15538 0.18342 0.19016 0.19944 0.22436 Eigenvalues --- 0.23773 0.24105 0.42625 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 RFO step: Lambda=-5.63981740D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.16817 -0.16817 Iteration 1 RMS(Cart)= 0.00510722 RMS(Int)= 0.00000902 Iteration 2 RMS(Cart)= 0.00000815 RMS(Int)= 0.00000540 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000540 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.33605 -0.00007 -0.00014 -0.00075 -0.00089 4.33516 R2 4.77104 -0.00086 0.00165 -0.00696 -0.00531 4.76573 R3 4.81163 -0.00044 -0.00105 -0.00190 -0.00295 4.80868 R4 4.10230 0.00015 0.00118 0.00035 0.00153 4.10383 R5 4.09273 -0.00001 0.00125 -0.00055 0.00070 4.09343 R6 4.09450 0.00019 0.00090 0.00030 0.00120 4.09569 R7 4.49000 -0.00023 -0.00192 0.00112 -0.00080 4.48920 R8 4.52389 0.00004 0.00487 -0.00355 0.00132 4.52521 A1 1.53012 -0.00004 -0.00078 -0.00039 -0.00118 1.52894 A2 1.91916 -0.00002 -0.00215 0.00112 -0.00103 1.91812 A3 1.55682 0.00024 0.00154 0.00122 0.00276 1.55958 A4 2.14416 0.00036 0.00095 0.00346 0.00441 2.14857 A5 1.91108 -0.00008 -0.00024 -0.00075 -0.00100 1.91008 A6 1.96362 0.00001 0.00068 -0.00029 0.00038 1.96400 A7 2.15196 0.00011 -0.00001 0.00083 0.00081 2.15278 A8 1.54108 0.00009 0.00073 0.00105 0.00177 1.54285 A9 1.88249 -0.00030 -0.00364 -0.00140 -0.00504 1.87745 A10 1.65513 -0.00029 -0.00147 -0.00186 -0.00333 1.65180 A11 3.46790 0.00017 0.00129 0.00047 0.00176 3.46966 A12 4.05525 0.00028 0.00071 0.00271 0.00341 4.05866 A13 4.03446 -0.00019 -0.00365 -0.00057 -0.00423 4.03023 A14 3.42357 -0.00021 -0.00291 -0.00035 -0.00327 3.42031 A15 1.95167 -0.00023 -0.00031 -0.00095 -0.00126 1.95041 A16 2.27508 -0.00013 0.00211 -0.00477 -0.00265 2.27243 A17 3.98611 -0.00007 0.00137 -0.00253 -0.00116 3.98494 A18 4.38890 0.00012 -0.00046 0.00218 0.00171 4.39061 D1 -1.93209 0.00027 -0.00046 0.00593 0.00548 -1.92661 D2 -0.00601 0.00009 0.00087 0.00145 0.00233 -0.00369 D3 1.96385 0.00016 0.00155 0.00130 0.00284 1.96669 D4 0.00597 -0.00009 -0.00088 -0.00143 -0.00231 0.00366 D5 0.00641 -0.00009 -0.00095 -0.00154 -0.00248 0.00393 D6 -1.94525 0.00014 -0.00064 -0.00060 -0.00123 -1.94648 D7 -0.00636 0.00009 0.00093 0.00154 0.00247 -0.00389 D8 1.88793 -0.00003 0.00140 -0.00064 0.00075 1.88868 Item Value Threshold Converged? Maximum Force 0.000863 0.000450 NO RMS Force 0.000235 0.000300 YES Maximum Displacement 0.015200 0.001800 NO RMS Displacement 0.005109 0.001200 NO Predicted change in Energy=-9.013298D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -3.102165 -0.995863 -0.938882 2 35 0 -0.138295 -0.099484 1.634688 3 17 0 -2.828314 2.498594 0.841440 4 17 0 2.637430 2.451660 0.799428 5 17 0 2.625925 -0.961541 -0.894030 6 13 0 1.601054 0.723562 0.004561 7 13 0 -1.905826 0.722289 -0.001080 8 17 0 -0.137360 1.442370 -1.446173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 4.026323 0.000000 3 Cl 3.931382 3.823016 0.000000 4 Cl 6.917375 3.861431 5.466106 0.000000 5 Cl 5.728368 3.844278 6.688281 3.810232 0.000000 6 Al 5.095760 2.521915 4.844626 2.166150 2.167348 7 Al 2.294067 2.544644 2.171654 4.926734 4.916240 8 Cl 3.872000 3.445145 3.686463 3.709561 3.703970 6 7 8 6 Al 0.000000 7 Al 3.506885 0.000000 8 Cl 2.375584 2.394636 0.000000 Symmetry turned off by external request. Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 0.5326339 0.2534477 0.2226927 Standard basis: 3-21G (6D, 7F) 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1674.3998280343 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 off. One-electron integrals computed using PRISM. NBasis= 124 RedAO= T EigKep= 4.40D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000632 -0.000309 0.000932 Rot= 1.000000 0.000176 -0.000086 -0.000099 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=31078055. 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) = -7438.22541537 A.U. after 8 cycles NFock= 8 Conv=0.28D-08 -V/T= 1.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000003696 0.000006179 -0.000007995 2 35 0.000237509 0.000373657 -0.000527124 3 17 0.000038790 0.000007028 -0.000050423 4 17 -0.000093494 -0.000141238 0.000047840 5 17 -0.000057010 -0.000025863 -0.000045151 6 13 -0.000271947 0.000050663 0.000282073 7 13 0.000059602 -0.000195770 0.000155186 8 17 0.000090246 -0.000074656 0.000145595 ------------------------------------------------------------------- Cartesian Forces: Max 0.000527124 RMS 0.000179351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000531900 RMS 0.000125895 Search for a local minimum. Step number 28 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 22 23 24 25 26 27 28 DE= -1.20D-05 DEPred=-9.01D-06 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 1.53D-02 DXNew= 2.8541D+00 4.5957D-02 Trust test= 1.33D+00 RLast= 1.53D-02 DXMaxT set to 1.70D+00 ITU= 1 1 1 1 1 1 1 1 0 0 1 1 1 0 -1 1 -1 1 1 1 ITU= 1 1 1 1 0 0 1 0 Eigenvalues --- 0.01581 0.02150 0.03598 0.03891 0.04481 Eigenvalues --- 0.05130 0.07192 0.07919 0.11391 0.12342 Eigenvalues --- 0.15317 0.18215 0.18703 0.20887 0.22591 Eigenvalues --- 0.23797 0.24134 0.42635 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 RFO step: Lambda=-1.73500406D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.64747 -0.71888 0.07140 Iteration 1 RMS(Cart)= 0.00340370 RMS(Int)= 0.00000417 Iteration 2 RMS(Cart)= 0.00000434 RMS(Int)= 0.00000208 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000208 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.33516 0.00000 -0.00052 0.00020 -0.00031 4.33485 R2 4.76573 -0.00053 -0.00414 -0.00140 -0.00554 4.76019 R3 4.80868 -0.00024 -0.00147 -0.00256 -0.00402 4.80466 R4 4.10383 -0.00003 0.00049 -0.00024 0.00026 4.10409 R5 4.09343 -0.00014 -0.00008 -0.00052 -0.00060 4.09283 R6 4.09569 0.00001 0.00039 0.00002 0.00041 4.09611 R7 4.48920 -0.00013 0.00030 -0.00185 -0.00154 4.48766 R8 4.52521 -0.00003 -0.00121 0.00125 0.00003 4.52524 A1 1.52894 0.00013 -0.00043 0.00092 0.00049 1.52943 A2 1.91812 0.00005 0.00024 -0.00081 -0.00056 1.91756 A3 1.55958 -0.00002 0.00113 -0.00041 0.00072 1.56030 A4 2.14857 0.00005 0.00245 -0.00044 0.00201 2.15058 A5 1.91008 0.00011 -0.00054 0.00134 0.00080 1.91088 A6 1.96400 0.00004 -0.00004 0.00045 0.00041 1.96441 A7 2.15278 0.00001 0.00053 -0.00026 0.00027 2.15305 A8 1.54285 -0.00011 0.00084 -0.00078 0.00006 1.54291 A9 1.87745 -0.00005 -0.00172 -0.00089 -0.00260 1.87485 A10 1.65180 0.00001 -0.00153 0.00028 -0.00125 1.65054 A11 3.46966 0.00009 0.00059 0.00093 0.00152 3.47118 A12 4.05866 0.00017 0.00191 0.00089 0.00281 4.06146 A13 4.03023 -0.00004 -0.00119 -0.00114 -0.00233 4.02790 A14 3.42031 -0.00016 -0.00088 -0.00167 -0.00255 3.41776 A15 1.95041 -0.00010 -0.00068 -0.00116 -0.00184 1.94857 A16 2.27243 0.00000 -0.00261 0.00353 0.00091 2.27335 A17 3.98494 -0.00002 -0.00133 0.00233 0.00099 3.98593 A18 4.39061 0.00001 0.00131 -0.00171 -0.00041 4.39020 D1 -1.92661 0.00016 0.00375 -0.00033 0.00341 -1.92321 D2 -0.00369 0.00003 0.00114 0.00108 0.00222 -0.00147 D3 1.96669 -0.00002 0.00118 -0.00208 -0.00089 1.96579 D4 0.00366 -0.00003 -0.00112 -0.00108 -0.00220 0.00146 D5 0.00393 -0.00003 -0.00121 -0.00115 -0.00236 0.00156 D6 -1.94648 0.00007 -0.00052 0.00000 -0.00053 -1.94701 D7 -0.00389 0.00003 0.00120 0.00114 0.00234 -0.00155 D8 1.88868 0.00002 -0.00011 0.00286 0.00275 1.89143 Item Value Threshold Converged? Maximum Force 0.000532 0.000450 NO RMS Force 0.000126 0.000300 YES Maximum Displacement 0.010583 0.001800 NO RMS Displacement 0.003405 0.001200 NO Predicted change in Energy=-3.104494D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -3.099029 -0.998622 -0.937194 2 35 0 -0.136738 -0.096363 1.633955 3 17 0 -2.827725 2.498682 0.838497 4 17 0 2.637154 2.449846 0.802916 5 17 0 2.620325 -0.962593 -0.896488 6 13 0 1.599976 0.724328 0.004365 7 13 0 -1.904291 0.721103 -0.000639 8 17 0 -0.137223 1.445207 -1.445459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 4.024928 0.000000 3 Cl 3.931643 3.822097 0.000000 4 Cl 6.915469 3.855942 5.465213 0.000000 5 Cl 5.719612 3.841209 6.683700 3.812217 0.000000 6 Al 5.092714 2.518983 4.842380 2.165834 2.167567 7 Al 2.293902 2.542516 2.171789 4.925340 4.910145 8 Cl 3.873362 3.443723 3.683079 3.709671 3.701748 6 7 8 6 Al 0.000000 7 Al 3.504272 0.000000 8 Cl 2.374766 2.394653 0.000000 Symmetry turned off by external request. Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 0.5327930 0.2538298 0.2229063 Standard basis: 3-21G (6D, 7F) 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1675.1268002203 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 off. One-electron integrals computed using PRISM. NBasis= 124 RedAO= T EigKep= 4.40D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.001122 0.000237 0.000416 Rot= 1.000000 0.000167 -0.000028 -0.000106 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=31078055. 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) = -7438.22541932 A.U. after 7 cycles NFock= 7 Conv=0.56D-08 -V/T= 1.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000015070 -0.000014806 -0.000023899 2 35 0.000087425 0.000129779 -0.000127887 3 17 0.000008484 -0.000042909 -0.000022294 4 17 0.000010004 -0.000069874 0.000019240 5 17 -0.000022804 0.000044721 -0.000014511 6 13 -0.000013458 0.000022806 0.000087812 7 13 -0.000115475 0.000003070 0.000044472 8 17 0.000060894 -0.000072787 0.000037068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000129779 RMS 0.000060023 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000136747 RMS 0.000062025 Search for a local minimum. Step number 29 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 22 23 24 25 26 27 28 29 DE= -3.95D-06 DEPred=-3.10D-06 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 1.15D-02 DXNew= 2.8541D+00 3.4586D-02 Trust test= 1.27D+00 RLast= 1.15D-02 DXMaxT set to 1.70D+00 ITU= 1 1 1 1 1 1 1 1 1 0 0 1 1 1 0 -1 1 -1 1 1 ITU= 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.01701 0.01844 0.03513 0.03921 0.04304 Eigenvalues --- 0.05009 0.07074 0.07724 0.11397 0.12324 Eigenvalues --- 0.15126 0.17126 0.18562 0.20785 0.22183 Eigenvalues --- 0.23697 0.24007 0.43007 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 RFO step: Lambda=-3.57606834D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.20436 -0.15272 -0.09013 0.03849 Iteration 1 RMS(Cart)= 0.00205478 RMS(Int)= 0.00000223 Iteration 2 RMS(Cart)= 0.00000183 RMS(Int)= 0.00000146 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000146 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.33485 0.00003 -0.00008 -0.00003 -0.00011 4.33474 R2 4.76019 -0.00012 -0.00178 -0.00019 -0.00198 4.75821 R3 4.80466 -0.00001 -0.00073 0.00043 -0.00031 4.80435 R4 4.10409 -0.00004 -0.00014 -0.00020 -0.00034 4.10374 R5 4.09283 -0.00005 -0.00037 -0.00005 -0.00042 4.09241 R6 4.09611 -0.00004 -0.00006 -0.00003 -0.00009 4.09602 R7 4.48766 -0.00002 0.00008 -0.00020 -0.00011 4.48754 R8 4.52524 0.00004 -0.00104 0.00122 0.00018 4.52542 A1 1.52943 0.00012 0.00022 0.00035 0.00057 1.53000 A2 1.91756 0.00008 0.00032 -0.00014 0.00018 1.91774 A3 1.56030 -0.00009 -0.00006 -0.00007 -0.00013 1.56017 A4 2.15058 -0.00007 0.00042 -0.00019 0.00023 2.15081 A5 1.91088 0.00014 0.00017 0.00108 0.00125 1.91213 A6 1.96441 0.00005 -0.00005 0.00072 0.00067 1.96507 A7 2.15305 -0.00004 0.00010 0.00022 0.00032 2.15337 A8 1.54291 -0.00012 -0.00006 -0.00049 -0.00055 1.54236 A9 1.87485 0.00005 0.00004 0.00002 0.00007 1.87491 A10 1.65054 0.00009 -0.00009 0.00021 0.00011 1.65066 A11 3.47118 0.00005 0.00011 0.00101 0.00112 3.47230 A12 4.06146 0.00007 0.00059 0.00089 0.00149 4.06295 A13 4.02790 0.00001 0.00014 0.00024 0.00039 4.02829 A14 3.41776 -0.00007 -0.00002 -0.00046 -0.00048 3.41727 A15 1.94857 -0.00001 -0.00037 0.00057 0.00020 1.94877 A16 2.27335 -0.00002 -0.00043 -0.00064 -0.00107 2.27228 A17 3.98593 -0.00003 -0.00017 -0.00021 -0.00038 3.98555 A18 4.39020 0.00000 0.00011 0.00088 0.00099 4.39120 D1 -1.92321 0.00011 0.00109 0.00201 0.00309 -1.92012 D2 -0.00147 0.00000 0.00037 0.00081 0.00118 -0.00029 D3 1.96579 -0.00005 -0.00039 -0.00094 -0.00133 1.96447 D4 0.00146 0.00000 -0.00037 -0.00080 -0.00117 0.00029 D5 0.00156 -0.00001 -0.00039 -0.00086 -0.00126 0.00031 D6 -1.94701 0.00000 -0.00003 -0.00143 -0.00146 -1.94846 D7 -0.00155 0.00001 0.00039 0.00085 0.00125 -0.00031 D8 1.89143 0.00001 0.00028 -0.00003 0.00025 1.89168 Item Value Threshold Converged? Maximum Force 0.000137 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.006261 0.001800 NO RMS Displacement 0.002055 0.001200 NO Predicted change in Energy=-6.165587D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -3.097414 -0.999994 -0.937758 2 35 0 -0.136440 -0.093484 1.634520 3 17 0 -2.829033 2.497602 0.838090 4 17 0 2.639844 2.448682 0.803538 5 17 0 2.617012 -0.962772 -0.897779 6 13 0 1.599981 0.724999 0.005123 7 13 0 -1.904492 0.720749 -0.000894 8 17 0 -0.137010 1.445804 -1.444888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 4.025635 0.000000 3 Cl 3.931774 3.820744 0.000000 4 Cl 6.916763 3.854983 5.469205 0.000000 5 Cl 5.714686 3.840533 6.681828 3.812219 0.000000 6 Al 5.092164 2.517937 4.842739 2.165610 2.167522 7 Al 2.293846 2.542353 2.171608 4.927865 4.907406 8 Cl 3.873383 3.442696 3.683104 3.711079 3.699352 6 7 8 6 Al 0.000000 7 Al 3.504481 0.000000 8 Cl 2.374706 2.394747 0.000000 Symmetry turned off by external request. Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 0.5329019 0.2539014 0.2229218 Standard basis: 3-21G (6D, 7F) 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1675.2841073568 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 off. One-electron integrals computed using PRISM. NBasis= 124 RedAO= T EigKep= 4.40D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000499 0.000359 0.000199 Rot= 1.000000 0.000102 0.000028 -0.000050 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=31078055. 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) = -7438.22542015 A.U. after 7 cycles NFock= 7 Conv=0.32D-08 -V/T= 1.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000016636 -0.000019409 -0.000015753 2 35 0.000034184 0.000033078 -0.000004512 3 17 -0.000030113 0.000002944 -0.000013027 4 17 0.000031885 -0.000014703 0.000025978 5 17 0.000019306 0.000016763 -0.000001048 6 13 0.000000822 -0.000003342 -0.000010413 7 13 -0.000064263 0.000004198 0.000000036 8 17 0.000024816 -0.000019528 0.000018740 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064263 RMS 0.000022775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000087975 RMS 0.000038653 Search for a local minimum. Step number 30 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 22 23 24 25 26 27 28 29 30 DE= -8.34D-07 DEPred=-6.17D-07 R= 1.35D+00 Trust test= 1.35D+00 RLast= 5.73D-03 DXMaxT set to 1.70D+00 ITU= 0 1 1 1 1 1 1 1 1 1 0 0 1 1 1 0 -1 1 -1 1 ITU= 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.01372 0.01658 0.03711 0.03911 0.04301 Eigenvalues --- 0.05167 0.07188 0.09210 0.11348 0.11525 Eigenvalues --- 0.14029 0.15775 0.18492 0.19918 0.22079 Eigenvalues --- 0.23668 0.24054 0.42573 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 27 26 RFO step: Lambda=-1.41658243D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.67039 -0.53105 -0.38997 0.28747 -0.03683 Iteration 1 RMS(Cart)= 0.00219033 RMS(Int)= 0.00000224 Iteration 2 RMS(Cart)= 0.00000174 RMS(Int)= 0.00000158 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000158 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.33474 0.00003 0.00008 -0.00008 -0.00001 4.33473 R2 4.75821 0.00000 -0.00040 -0.00032 -0.00072 4.75749 R3 4.80435 0.00004 -0.00026 0.00074 0.00048 4.80483 R4 4.10374 0.00001 -0.00032 0.00013 -0.00019 4.10355 R5 4.09241 0.00001 -0.00027 0.00006 -0.00021 4.09220 R6 4.09602 0.00000 -0.00010 0.00007 -0.00003 4.09599 R7 4.48754 0.00001 -0.00051 0.00047 -0.00004 4.48750 R8 4.52542 0.00004 0.00086 -0.00018 0.00068 4.52610 A1 1.53000 0.00007 0.00057 0.00004 0.00061 1.53061 A2 1.91774 0.00006 -0.00017 0.00025 0.00008 1.91782 A3 1.56017 -0.00006 -0.00034 -0.00001 -0.00035 1.55982 A4 2.15081 -0.00007 -0.00046 -0.00001 -0.00047 2.15034 A5 1.91213 0.00009 0.00115 0.00006 0.00121 1.91334 A6 1.96507 0.00001 0.00056 -0.00036 0.00020 1.96527 A7 2.15337 -0.00004 0.00005 -0.00006 -0.00002 2.15336 A8 1.54236 -0.00008 -0.00065 -0.00010 -0.00075 1.54161 A9 1.87491 0.00004 0.00015 0.00001 0.00016 1.87507 A10 1.65066 0.00007 0.00041 0.00007 0.00048 1.65114 A11 3.47230 0.00003 0.00081 0.00005 0.00086 3.47316 A12 4.06295 0.00001 0.00069 0.00005 0.00073 4.06368 A13 4.02829 0.00000 0.00019 -0.00005 0.00014 4.02843 A14 3.41727 -0.00003 -0.00050 -0.00009 -0.00059 3.41668 A15 1.94877 -0.00001 0.00012 -0.00017 -0.00004 1.94873 A16 2.27228 0.00001 0.00054 -0.00014 0.00040 2.27267 A17 3.98555 -0.00002 0.00047 -0.00033 0.00014 3.98569 A18 4.39120 -0.00003 0.00008 -0.00025 -0.00018 4.39102 D1 -1.92012 0.00003 0.00107 0.00074 0.00181 -1.91831 D2 -0.00029 0.00001 0.00071 0.00063 0.00134 0.00105 D3 1.96447 -0.00003 -0.00139 -0.00045 -0.00184 1.96263 D4 0.00029 -0.00001 -0.00071 -0.00062 -0.00133 -0.00104 D5 0.00031 -0.00001 -0.00076 -0.00067 -0.00142 -0.00112 D6 -1.94846 0.00000 -0.00088 -0.00050 -0.00138 -1.94984 D7 -0.00031 0.00001 0.00075 0.00066 0.00141 0.00111 D8 1.89168 0.00004 0.00067 0.00092 0.00159 1.89327 Item Value Threshold Converged? Maximum Force 0.000088 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.006584 0.001800 NO RMS Displacement 0.002190 0.001200 NO Predicted change in Energy=-2.508383D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -3.095702 -1.001250 -0.938141 2 35 0 -0.135968 -0.091115 1.635029 3 17 0 -2.832146 2.496814 0.837269 4 17 0 2.643328 2.446934 0.803843 5 17 0 2.615019 -0.963233 -0.898620 6 13 0 1.600291 0.725465 0.005095 7 13 0 -1.905212 0.720821 -0.000635 8 17 0 -0.137162 1.447151 -1.443888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 4.026112 0.000000 3 Cl 3.931666 3.821410 0.000000 4 Cl 6.918161 3.854485 5.475804 0.000000 5 Cl 5.710984 3.840299 6.682577 3.811616 0.000000 6 Al 5.091522 2.517554 4.845275 2.165498 2.167504 7 Al 2.293843 2.542609 2.171507 4.931113 4.906618 8 Cl 3.873424 3.441800 3.683532 3.712544 3.698887 6 7 8 6 Al 0.000000 7 Al 3.505511 0.000000 8 Cl 2.374684 2.395107 0.000000 Symmetry turned off by external request. Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 0.5329443 0.2538916 0.2228744 Standard basis: 3-21G (6D, 7F) 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1675.2501662905 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 off. One-electron integrals computed using PRISM. NBasis= 124 RedAO= T EigKep= 4.40D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000565 0.000273 0.000210 Rot= 1.000000 0.000088 0.000026 -0.000051 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=31078055. 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) = -7438.22542055 A.U. after 7 cycles NFock= 7 Conv=0.30D-08 -V/T= 1.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000016035 -0.000019354 -0.000007718 2 35 -0.000028925 0.000000940 0.000043830 3 17 -0.000031180 0.000019443 0.000001285 4 17 0.000029943 0.000028992 0.000021673 5 17 0.000025899 0.000001155 -0.000008943 6 13 -0.000016935 -0.000025743 -0.000036252 7 13 0.000025595 -0.000011804 -0.000026764 8 17 0.000011638 0.000006369 0.000012889 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043830 RMS 0.000022246 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000046966 RMS 0.000020492 Search for a local minimum. Step number 31 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 22 23 24 25 26 27 28 29 30 31 DE= -3.91D-07 DEPred=-2.51D-07 R= 1.56D+00 Trust test= 1.56D+00 RLast= 4.98D-03 DXMaxT set to 1.70D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 0 0 1 1 1 0 -1 1 -1 ITU= 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00982 0.01721 0.03681 0.04119 0.04417 Eigenvalues --- 0.05190 0.07479 0.08238 0.11264 0.11425 Eigenvalues --- 0.13741 0.16551 0.18418 0.19958 0.22583 Eigenvalues --- 0.23718 0.24050 0.40259 En-DIIS/RFO-DIIS IScMMF= 0 using points: 31 30 29 28 27 RFO step: Lambda=-3.46293540D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.52421 -0.60166 -0.01039 0.13756 -0.04972 Iteration 1 RMS(Cart)= 0.00136551 RMS(Int)= 0.00000061 Iteration 2 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.33473 0.00002 -0.00001 0.00013 0.00011 4.33485 R2 4.75749 0.00005 0.00000 0.00015 0.00015 4.75764 R3 4.80483 0.00001 0.00048 -0.00025 0.00024 4.80507 R4 4.10355 0.00003 -0.00002 0.00003 0.00001 4.10356 R5 4.09220 0.00004 0.00001 0.00004 0.00005 4.09225 R6 4.09599 0.00002 0.00001 0.00000 0.00001 4.09600 R7 4.48750 0.00000 0.00008 -0.00021 -0.00012 4.48738 R8 4.52610 0.00001 0.00040 -0.00003 0.00037 4.52647 A1 1.53061 0.00001 0.00018 -0.00002 0.00016 1.53077 A2 1.91782 0.00004 0.00002 0.00015 0.00017 1.91799 A3 1.55982 -0.00002 -0.00010 -0.00003 -0.00013 1.55970 A4 2.15034 -0.00004 -0.00022 -0.00013 -0.00035 2.14999 A5 1.91334 0.00003 0.00042 0.00000 0.00042 1.91376 A6 1.96527 0.00000 0.00003 -0.00010 -0.00006 1.96521 A7 2.15336 -0.00003 -0.00002 -0.00005 -0.00006 2.15330 A8 1.54161 -0.00001 -0.00027 0.00002 -0.00024 1.54137 A9 1.87507 0.00001 0.00005 0.00001 0.00006 1.87513 A10 1.65114 0.00002 0.00019 0.00002 0.00021 1.65135 A11 3.47316 0.00001 0.00032 -0.00002 0.00029 3.47345 A12 4.06368 -0.00001 0.00019 -0.00013 0.00006 4.06374 A13 4.02843 -0.00001 0.00004 -0.00004 0.00000 4.02843 A14 3.41668 0.00000 -0.00021 0.00003 -0.00018 3.41650 A15 1.94873 -0.00001 0.00006 0.00003 0.00009 1.94882 A16 2.27267 -0.00001 0.00008 -0.00013 -0.00005 2.27263 A17 3.98569 -0.00002 -0.00004 -0.00012 -0.00016 3.98553 A18 4.39102 -0.00001 -0.00005 -0.00005 -0.00010 4.39092 D1 -1.91831 0.00001 0.00068 0.00045 0.00113 -1.91718 D2 0.00105 0.00001 0.00053 0.00046 0.00099 0.00204 D3 1.96263 0.00000 -0.00064 -0.00035 -0.00099 1.96163 D4 -0.00104 -0.00001 -0.00053 -0.00045 -0.00098 -0.00202 D5 -0.00112 -0.00001 -0.00056 -0.00049 -0.00105 -0.00217 D6 -1.94984 0.00000 -0.00063 -0.00052 -0.00114 -1.95099 D7 0.00111 0.00001 0.00056 0.00048 0.00104 0.00215 D8 1.89327 0.00002 0.00061 0.00053 0.00114 1.89441 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.004036 0.001800 NO RMS Displacement 0.001366 0.001200 NO Predicted change in Energy=-6.671659D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -3.094548 -1.002133 -0.938303 2 35 0 -0.136011 -0.089815 1.635579 3 17 0 -2.834073 2.496322 0.836776 4 17 0 2.645464 2.445941 0.803779 5 17 0 2.613813 -0.963550 -0.899229 6 13 0 1.600415 0.725613 0.005127 7 13 0 -1.905518 0.720916 -0.000591 8 17 0 -0.137094 1.448293 -1.443186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 4.026181 0.000000 3 Cl 3.931659 3.821745 0.000000 4 Cl 6.918945 3.854679 5.479869 0.000000 5 Cl 5.708624 3.840598 6.683105 3.811281 0.000000 6 Al 5.090957 2.517632 4.846828 2.165526 2.167511 7 Al 2.293903 2.542734 2.171512 4.932967 4.906050 8 Cl 3.873761 3.441594 3.683788 3.713056 3.698697 6 7 8 6 Al 0.000000 7 Al 3.505941 0.000000 8 Cl 2.374619 2.395304 0.000000 Symmetry turned off by external request. Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 0.5329050 0.2538845 0.2228506 Standard basis: 3-21G (6D, 7F) 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1675.1946149946 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 off. One-electron integrals computed using PRISM. NBasis= 124 RedAO= T EigKep= 4.40D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000301 0.000119 0.000208 Rot= 1.000000 0.000057 0.000020 -0.000034 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=31078055. 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) = -7438.22542066 A.U. after 6 cycles NFock= 6 Conv=0.52D-08 -V/T= 1.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000006146 -0.000005131 -0.000003748 2 35 -0.000031735 -0.000000202 0.000035930 3 17 -0.000024362 0.000016490 -0.000000057 4 17 0.000015334 0.000028911 0.000017940 5 17 0.000021290 -0.000005921 -0.000006833 6 13 -0.000018041 -0.000022690 -0.000025679 7 13 0.000050733 -0.000019493 -0.000029807 8 17 -0.000007074 0.000008035 0.000012255 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050733 RMS 0.000021190 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000034421 RMS 0.000014169 Search for a local minimum. Step number 32 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 22 23 24 25 26 27 28 29 30 31 32 DE= -1.11D-07 DEPred=-6.67D-08 R= 1.66D+00 Trust test= 1.66D+00 RLast= 3.15D-03 DXMaxT set to 1.70D+00 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 0 0 1 1 1 0 -1 1 ITU= -1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00657 0.01681 0.03752 0.04187 0.04402 Eigenvalues --- 0.05013 0.07095 0.07302 0.11361 0.12281 Eigenvalues --- 0.14227 0.17126 0.19079 0.20061 0.22736 Eigenvalues --- 0.23812 0.24115 0.34437 En-DIIS/RFO-DIIS IScMMF= 0 using points: 32 31 30 29 28 RFO step: Lambda=-1.80194838D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.26614 -1.56688 0.22670 0.11303 -0.03899 Iteration 1 RMS(Cart)= 0.00127025 RMS(Int)= 0.00000053 Iteration 2 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.33485 0.00001 0.00014 -0.00012 0.00002 4.33487 R2 4.75764 0.00003 0.00033 -0.00007 0.00026 4.75790 R3 4.80507 0.00000 0.00002 0.00011 0.00013 4.80520 R4 4.10356 0.00003 0.00011 0.00002 0.00013 4.10369 R5 4.09225 0.00003 0.00014 0.00006 0.00020 4.09245 R6 4.09600 0.00002 0.00005 0.00004 0.00009 4.09609 R7 4.48738 0.00000 -0.00020 0.00015 -0.00005 4.48733 R8 4.52647 -0.00002 0.00026 -0.00029 -0.00003 4.52644 A1 1.53077 -0.00001 -0.00001 -0.00005 -0.00006 1.53071 A2 1.91799 0.00003 0.00016 0.00018 0.00034 1.91833 A3 1.55970 0.00000 -0.00002 0.00001 -0.00001 1.55969 A4 2.14999 -0.00001 -0.00025 0.00000 -0.00025 2.14974 A5 1.91376 0.00000 0.00010 -0.00001 0.00010 1.91385 A6 1.96521 0.00000 -0.00017 0.00001 -0.00017 1.96504 A7 2.15330 -0.00002 -0.00009 -0.00004 -0.00013 2.15317 A8 1.54137 0.00001 -0.00004 0.00006 0.00002 1.54139 A9 1.87513 0.00000 -0.00007 0.00014 0.00007 1.87520 A10 1.65135 0.00000 0.00006 -0.00002 0.00004 1.65139 A11 3.47345 0.00000 0.00009 0.00000 0.00009 3.47354 A12 4.06374 -0.00001 -0.00014 -0.00001 -0.00015 4.06359 A13 4.02843 -0.00001 -0.00016 0.00010 -0.00006 4.02837 A14 3.41650 0.00001 -0.00011 0.00020 0.00009 3.41659 A15 1.94882 -0.00001 0.00004 -0.00014 -0.00010 1.94872 A16 2.27263 -0.00001 -0.00006 -0.00008 -0.00015 2.27248 A17 3.98553 -0.00001 -0.00018 0.00004 -0.00013 3.98540 A18 4.39092 0.00000 -0.00016 -0.00001 -0.00017 4.39075 D1 -1.91718 0.00000 0.00079 0.00025 0.00104 -1.91614 D2 0.00204 0.00001 0.00085 0.00022 0.00107 0.00310 D3 1.96163 0.00001 -0.00064 -0.00031 -0.00095 1.96069 D4 -0.00202 -0.00001 -0.00084 -0.00022 -0.00106 -0.00308 D5 -0.00217 -0.00001 -0.00090 -0.00023 -0.00114 -0.00330 D6 -1.95099 0.00000 -0.00095 -0.00009 -0.00104 -1.95202 D7 0.00215 0.00001 0.00089 0.00023 0.00113 0.00327 D8 1.89441 0.00001 0.00106 0.00024 0.00129 1.89571 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.003311 0.001800 NO RMS Displacement 0.001270 0.001200 NO Predicted change in Energy=-3.283264D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -3.093168 -1.002918 -0.938372 2 35 0 -0.136138 -0.088623 1.636295 3 17 0 -2.835826 2.495914 0.836280 4 17 0 2.647096 2.445040 0.803699 5 17 0 2.612691 -0.963966 -0.899959 6 13 0 1.600412 0.725537 0.005129 7 13 0 -1.905558 0.721084 -0.000586 8 17 0 -0.137063 1.449518 -1.442533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 4.026024 0.000000 3 Cl 3.931595 3.822064 0.000000 4 Cl 6.919093 3.854745 5.483254 0.000000 5 Cl 5.706121 3.841207 6.683684 3.811162 0.000000 6 Al 5.089936 2.517770 4.848222 2.165629 2.167560 7 Al 2.293914 2.542804 2.171581 4.934121 4.905389 8 Cl 3.873909 3.441666 3.683918 3.713242 3.698708 6 7 8 6 Al 0.000000 7 Al 3.505977 0.000000 8 Cl 2.374594 2.395287 0.000000 Symmetry turned off by external request. Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 0.5328072 0.2539066 0.2228516 Standard basis: 3-21G (6D, 7F) 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1675.1644105465 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 off. One-electron integrals computed using PRISM. NBasis= 124 RedAO= T EigKep= 4.40D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000326 0.000126 0.000266 Rot= 1.000000 0.000056 0.000022 -0.000035 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=31078055. 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) = -7438.22542072 A.U. after 6 cycles NFock= 6 Conv=0.47D-08 -V/T= 1.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000004706 -0.000002572 -0.000007479 2 35 -0.000020026 0.000002132 0.000011112 3 17 -0.000009728 0.000000246 -0.000007236 4 17 -0.000002976 0.000008467 0.000007110 5 17 0.000006158 -0.000000410 0.000003707 6 13 0.000001440 -0.000003674 -0.000005076 7 13 0.000039421 -0.000006594 -0.000011332 8 17 -0.000009584 0.000002406 0.000009194 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039421 RMS 0.000010979 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016290 RMS 0.000006271 Search for a local minimum. Step number 33 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 22 23 24 25 26 27 28 29 30 31 32 33 DE= -6.60D-08 DEPred=-3.28D-08 R= 2.01D+00 Trust test= 2.01D+00 RLast= 3.17D-03 DXMaxT set to 1.70D+00 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 1 0 0 1 1 1 0 -1 ITU= 1 -1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00557 0.01708 0.03616 0.03839 0.04250 Eigenvalues --- 0.04935 0.06799 0.08242 0.11313 0.11646 Eigenvalues --- 0.14629 0.15506 0.18403 0.19870 0.21711 Eigenvalues --- 0.23664 0.24135 0.32903 En-DIIS/RFO-DIIS IScMMF= 0 using points: 33 32 31 30 29 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.42841 -0.49937 -0.03234 0.13188 -0.02858 Iteration 1 RMS(Cart)= 0.00035400 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.33487 0.00000 0.00000 0.00006 0.00006 4.33493 R2 4.75790 0.00001 0.00012 0.00004 0.00016 4.75806 R3 4.80520 -0.00001 -0.00002 -0.00011 -0.00013 4.80508 R4 4.10369 0.00000 0.00006 -0.00003 0.00004 4.10373 R5 4.09245 0.00001 0.00009 -0.00004 0.00005 4.09249 R6 4.09609 0.00000 0.00004 -0.00003 0.00001 4.09611 R7 4.48733 0.00000 -0.00001 -0.00004 -0.00005 4.48728 R8 4.52644 -0.00002 -0.00011 -0.00007 -0.00018 4.52626 A1 1.53071 -0.00001 -0.00008 0.00000 -0.00008 1.53063 A2 1.91833 0.00000 0.00013 -0.00002 0.00011 1.91844 A3 1.55969 0.00000 0.00004 -0.00003 0.00001 1.55970 A4 2.14974 0.00000 -0.00002 0.00002 -0.00001 2.14973 A5 1.91385 -0.00001 -0.00008 -0.00001 -0.00008 1.91377 A6 1.96504 0.00001 -0.00007 0.00003 -0.00004 1.96499 A7 2.15317 -0.00001 -0.00004 -0.00007 -0.00011 2.15306 A8 1.54139 0.00001 0.00009 0.00001 0.00010 1.54148 A9 1.87520 0.00000 0.00001 -0.00001 0.00000 1.87520 A10 1.65139 0.00000 -0.00004 0.00002 -0.00003 1.65136 A11 3.47354 0.00000 -0.00004 -0.00004 -0.00008 3.47347 A12 4.06359 0.00000 -0.00010 0.00001 -0.00009 4.06350 A13 4.02837 -0.00001 -0.00003 -0.00009 -0.00011 4.02826 A14 3.41659 0.00001 0.00010 0.00000 0.00009 3.41668 A15 1.94872 0.00000 -0.00004 -0.00002 -0.00006 1.94866 A16 2.27248 0.00000 -0.00013 0.00007 -0.00007 2.27241 A17 3.98540 0.00000 -0.00007 0.00004 -0.00003 3.98537 A18 4.39075 0.00000 -0.00002 -0.00005 -0.00007 4.39068 D1 -1.91614 0.00000 0.00026 0.00004 0.00031 -1.91583 D2 0.00310 0.00000 0.00028 0.00007 0.00035 0.00345 D3 1.96069 0.00001 -0.00018 -0.00003 -0.00021 1.96047 D4 -0.00308 0.00000 -0.00028 -0.00007 -0.00035 -0.00343 D5 -0.00330 0.00000 -0.00030 -0.00007 -0.00037 -0.00368 D6 -1.95202 0.00000 -0.00026 -0.00005 -0.00031 -1.95234 D7 0.00327 0.00000 0.00030 0.00007 0.00037 0.00364 D8 1.89571 0.00000 0.00032 0.00012 0.00044 1.89614 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000799 0.001800 YES RMS Displacement 0.000354 0.001200 YES Predicted change in Energy=-7.627394D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 2.2939 -DE/DX = 0.0 ! ! R2 R(2,6) 2.5178 -DE/DX = 0.0 ! ! R3 R(2,7) 2.5428 -DE/DX = 0.0 ! ! R4 R(3,7) 2.1716 -DE/DX = 0.0 ! ! R5 R(4,6) 2.1656 -DE/DX = 0.0 ! ! R6 R(5,6) 2.1676 -DE/DX = 0.0 ! ! R7 R(6,8) 2.3746 -DE/DX = 0.0 ! ! R8 R(7,8) 2.3953 -DE/DX = 0.0 ! ! A1 A(6,2,7) 87.7032 -DE/DX = 0.0 ! ! A2 A(2,6,5) 109.9123 -DE/DX = 0.0 ! ! A3 A(2,6,8) 89.3637 -DE/DX = 0.0 ! ! A4 A(4,6,5) 123.171 -DE/DX = 0.0 ! ! A5 A(4,6,8) 109.6557 -DE/DX = 0.0 ! ! A6 A(1,7,2) 112.5883 -DE/DX = 0.0 ! ! A7 A(1,7,3) 123.3675 -DE/DX = 0.0 ! ! A8 A(2,7,8) 88.315 -DE/DX = 0.0 ! ! A9 A(3,7,8) 107.4412 -DE/DX = 0.0 ! ! A10 A(6,8,7) 94.6175 -DE/DX = 0.0 ! ! A11 L(2,6,4,8,-1) 199.0193 -DE/DX = 0.0 ! ! A12 L(5,6,8,4,-1) 232.8267 -DE/DX = 0.0 ! ! A13 L(1,7,8,3,-1) 230.8087 -DE/DX = 0.0 ! ! A14 L(2,7,3,8,-1) 195.7562 -DE/DX = 0.0 ! ! A15 L(2,6,4,8,-2) 111.6535 -DE/DX = 0.0 ! ! A16 L(5,6,8,4,-2) 130.2033 -DE/DX = 0.0 ! ! A17 L(1,7,8,3,-2) 228.3464 -DE/DX = 0.0 ! ! A18 L(2,7,3,8,-2) 251.5716 -DE/DX = 0.0 ! ! D1 D(7,2,6,5) -109.7867 -DE/DX = 0.0 ! ! D2 D(7,2,6,8) 0.1779 -DE/DX = 0.0 ! ! D3 D(6,2,7,1) 112.339 -DE/DX = 0.0 ! ! D4 D(6,2,7,8) -0.1764 -DE/DX = 0.0 ! ! D5 D(2,6,8,7) -0.1893 -DE/DX = 0.0 ! ! D6 D(4,6,8,7) -111.8428 -DE/DX = 0.0 ! ! D7 D(2,7,8,6) 0.1875 -DE/DX = 0.0 ! ! D8 D(3,7,8,6) 108.6159 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -3.093168 -1.002918 -0.938372 2 35 0 -0.136138 -0.088623 1.636295 3 17 0 -2.835826 2.495914 0.836280 4 17 0 2.647096 2.445040 0.803699 5 17 0 2.612691 -0.963966 -0.899959 6 13 0 1.600412 0.725537 0.005129 7 13 0 -1.905558 0.721084 -0.000586 8 17 0 -0.137063 1.449518 -1.442533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 4.026024 0.000000 3 Cl 3.931595 3.822064 0.000000 4 Cl 6.919093 3.854745 5.483254 0.000000 5 Cl 5.706121 3.841207 6.683684 3.811162 0.000000 6 Al 5.089936 2.517770 4.848222 2.165629 2.167560 7 Al 2.293914 2.542804 2.171581 4.934121 4.905389 8 Cl 3.873909 3.441666 3.683918 3.713242 3.698708 6 7 8 6 Al 0.000000 7 Al 3.505977 0.000000 8 Cl 2.374594 2.395287 0.000000 Symmetry turned off by external request. Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 0.5328072 0.2539066 0.2228516 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -479.62233-479.57355-100.90000-100.84518-100.84508 Alpha occ. eigenvalues -- -100.84153 -62.17509 -62.12711 -55.80133 -55.79434 Alpha occ. eigenvalues -- -55.77767 -55.77706 -55.77531 -55.73022 -55.72762 Alpha occ. eigenvalues -- -55.72757 -9.46525 -9.41218 -9.41209 -9.40846 Alpha occ. eigenvalues -- -8.69271 -8.64484 -7.23325 -7.23076 -7.22643 Alpha occ. eigenvalues -- -7.18185 -7.18180 -7.17811 -7.17468 -7.17462 Alpha occ. eigenvalues -- -7.17438 -7.17435 -7.17089 -7.17086 -6.48016 Alpha occ. eigenvalues -- -6.47870 -6.47175 -6.43590 -6.42566 -6.42549 Alpha occ. eigenvalues -- -4.26041 -4.25460 -2.80965 -2.80896 -2.80878 Alpha occ. eigenvalues -- -2.80381 -2.80313 -2.80288 -2.57458 -2.57413 Alpha occ. eigenvalues -- -2.56876 -2.56767 -2.56630 -2.52842 -2.52504 Alpha occ. eigenvalues -- -2.52499 -2.51696 -2.51695 -0.90430 -0.85521 Alpha occ. eigenvalues -- -0.84780 -0.84157 -0.84062 -0.80262 -0.51400 Alpha occ. eigenvalues -- -0.49690 -0.44953 -0.43343 -0.42895 -0.40942 Alpha occ. eigenvalues -- -0.40341 -0.39276 -0.38792 -0.36875 -0.36167 Alpha occ. eigenvalues -- -0.35804 -0.35148 -0.35010 -0.34819 -0.34533 Alpha occ. eigenvalues -- -0.32904 -0.32681 Alpha virt. eigenvalues -- -0.10494 -0.08874 -0.06037 -0.00841 -0.00029 Alpha virt. eigenvalues -- 0.00141 0.02100 0.03305 0.12355 0.15286 Alpha virt. eigenvalues -- 0.15518 0.17440 0.17684 0.19508 0.20630 Alpha virt. eigenvalues -- 0.26642 0.49241 0.51555 0.52179 0.54252 Alpha virt. eigenvalues -- 0.55529 0.56384 0.56885 0.57566 0.62488 Alpha virt. eigenvalues -- 0.63601 0.64342 0.64846 0.65241 0.67384 Alpha virt. eigenvalues -- 0.68570 0.70205 0.72885 0.73690 0.76229 Alpha virt. eigenvalues -- 0.77093 0.80165 0.85765 0.97026 1.01261 Alpha virt. eigenvalues -- 24.41574 24.86537 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Br 34.912838 -0.014698 -0.016226 0.000000 0.000011 -0.004526 2 Br -0.014698 35.014488 -0.018337 -0.016944 -0.017703 0.161939 3 Cl -0.016226 -0.018337 17.159601 0.000011 -0.000001 -0.002594 4 Cl 0.000000 -0.016944 0.000011 17.129983 -0.016299 0.264242 5 Cl 0.000011 -0.017703 -0.000001 -0.016299 17.137682 0.261252 6 Al -0.004526 0.161939 -0.002594 0.264242 0.261252 11.333596 7 Al 0.328015 0.134962 0.244300 -0.002330 -0.001925 -0.077878 8 Cl -0.015224 -0.043262 -0.017884 -0.016771 -0.017531 0.091136 7 8 1 Br 0.328015 -0.015224 2 Br 0.134962 -0.043262 3 Cl 0.244300 -0.017884 4 Cl -0.002330 -0.016771 5 Cl -0.001925 -0.017531 6 Al -0.077878 0.091136 7 Al 11.466604 0.062867 8 Cl 0.062867 17.348005 Mulliken charges: 1 1 Br -0.190191 2 Br -0.200445 3 Cl -0.348870 4 Cl -0.341891 5 Cl -0.345486 6 Al 0.972835 7 Al 0.845385 8 Cl -0.391337 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Br -0.190191 2 Br -0.200445 3 Cl -0.348870 4 Cl -0.341891 5 Cl -0.345486 6 Al 0.972835 7 Al 0.845385 8 Cl -0.391337 Electronic spatial extent (au): = 4892.4945 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8077 Y= -1.3884 Z= 0.4096 Tot= 1.6577 Quadrupole moment (field-independent basis, Debye-Ang): XX= -126.4636 YY= -127.1913 ZZ= -116.8909 XY= 2.6808 XZ= 1.5840 YZ= -5.1199 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9483 YY= -3.6761 ZZ= 6.6244 XY= 2.6808 XZ= 1.5840 YZ= -5.1199 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 95.7478 YYY= -239.7436 ZZZ= -8.2733 XYY= 33.4089 XXY= -88.8080 XXZ= -7.2398 XZZ= 32.3860 YZZ= -73.9803 YYZ= -13.1785 XYZ= -1.4104 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3526.9658 YYYY= -1597.4808 ZZZZ= -865.8942 XXXY= -0.6275 XXXZ= -35.6223 YYYX= -16.7296 YYYZ= -171.6193 ZZZX= -50.5909 ZZZY= -157.0425 XXYY= -900.5724 XXZZ= -706.2501 YYZZ= -406.6486 XXYZ= -94.0291 YYXZ= -10.7425 ZZXY= -5.4939 N-N= 1.675164410547D+03 E-N=-2.112892422366D+04 KE= 7.443317778986D+03 1\1\GINC-CX1-7-36-2\FOpt\RB3LYP\3-21G\Al2Br2Cl4\SCAN-USER-1\25-Jan-201 4\0\\# opt b3lyp/3-21g geom=connectivity nosymm\\A2Cl4Br2_2_321G\\0,1\ Br,-3.0931675864,-1.0029176293,-0.9383723846\Br,-0.1361377596,-0.08862 32865,1.6362950832\Cl,-2.8358255041,2.4959143624,0.8362799802\Cl,2.647 0961786,2.445039968,0.8036994552\Cl,2.6126913061,-0.9639659076,-0.8999 594863\Al,1.6004122773,0.7255373563,0.0051293478\Al,-1.9055575053,0.72 10843337,-0.0005860394\Cl,-0.1370630865,1.449517593,-1.4425333961\\Ver sion=ES64L-G09RevD.01\HF=-7438.2254207\RMSD=4.670e-09\RMSF=1.098e-05\D ipole=-0.317757,-0.5462537,0.1611411\Quadrupole=-2.1920201,-2.733057,4 .9250771,1.9930909,1.177684,-3.8064873\PG=C01 [X(Al2Br2Cl4)]\\@ QUHEN THE CAUSS IS TAKEN AWAY THE EFFECT WANISHETH. -- PROVERBS AND REASONS OF THE YEAR 1585 AS REPRINTED IN PAISLEY MAGAZINE 1828. Job cpu time: 0 days 0 hours 16 minutes 12.3 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Jan 25 15:55:54 2014.