Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/87109/Gau-7820.inp" -scrdir="/home/scan-user-1/run/87109/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 7821. 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 30-Jan-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6408739.cx1b/rwf ------------------------------------------------------------------ # opt=tight b3lyp/sdd geom=connectivity int=ultrafine scf=conver=9 ------------------------------------------------------------------ 1/7=10,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,6=9,38=5/2; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Cl -3.74151 -1.80393 1.80693 Cl -0.68958 -0.65744 0. Cl -4.27458 1.41236 0. Br -3.78584 -1.8807 -1.92793 Ga -1.48497 1.88498 -0.59876 Ga -3.07958 -0.65744 0. Cl -1.16058 2.38114 -2.7589 Br -0.51249 3.49928 0.87108 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,6) 2.24 estimate D2E/DX2 ! ! R2 R(2,5) 2.7304 estimate D2E/DX2 ! ! R3 R(2,6) 2.39 estimate D2E/DX2 ! ! R4 R(3,5) 2.892 estimate D2E/DX2 ! ! R5 R(3,6) 2.39 estimate D2E/DX2 ! ! R6 R(4,6) 2.39 estimate D2E/DX2 ! ! R7 R(5,7) 2.24 estimate D2E/DX2 ! ! R8 R(5,8) 2.39 estimate D2E/DX2 ! ! A1 A(5,2,6) 73.0638 estimate D2E/DX2 ! ! A2 A(5,3,6) 70.0765 estimate D2E/DX2 ! ! A3 A(2,5,3) 94.785 estimate D2E/DX2 ! ! A4 A(2,5,7) 112.0577 estimate D2E/DX2 ! ! A5 A(2,5,8) 112.0577 estimate D2E/DX2 ! ! A6 A(3,5,7) 112.0577 estimate D2E/DX2 ! ! A7 A(3,5,8) 112.0577 estimate D2E/DX2 ! ! A8 A(7,5,8) 112.6151 estimate D2E/DX2 ! ! A9 A(1,6,2) 107.1877 estimate D2E/DX2 ! ! A10 A(1,6,3) 107.1877 estimate D2E/DX2 ! ! A11 A(1,6,4) 107.5431 estimate D2E/DX2 ! ! A12 A(2,6,3) 120.0 estimate D2E/DX2 ! ! A13 A(2,6,4) 107.1877 estimate D2E/DX2 ! ! A14 A(3,6,4) 107.1877 estimate D2E/DX2 ! ! D1 D(6,2,5,3) 9.4761 estimate D2E/DX2 ! ! D2 D(6,2,5,7) -106.6619 estimate D2E/DX2 ! ! D3 D(6,2,5,8) 125.6141 estimate D2E/DX2 ! ! D4 D(5,2,6,1) -135.647 estimate D2E/DX2 ! ! D5 D(5,2,6,3) -13.2521 estimate D2E/DX2 ! ! D6 D(5,2,6,4) 109.1429 estimate D2E/DX2 ! ! D7 D(6,3,5,2) -9.6438 estimate D2E/DX2 ! ! D8 D(6,3,5,7) 106.4942 estimate D2E/DX2 ! ! D9 D(6,3,5,8) -125.7817 estimate D2E/DX2 ! ! D10 D(5,3,6,1) 135.1168 estimate D2E/DX2 ! ! D11 D(5,3,6,2) 12.7218 estimate D2E/DX2 ! ! D12 D(5,3,6,4) -109.6731 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 17 0 -3.741512 -1.803931 1.806934 2 17 0 -0.689585 -0.657439 0.000000 3 17 0 -4.274585 1.412361 0.000000 4 35 0 -3.785837 -1.880705 -1.927934 5 31 0 -1.484968 1.884984 -0.598759 6 31 0 -3.079585 -0.657439 0.000000 7 17 0 -1.160584 2.381142 -2.758898 8 35 0 -0.512488 3.499278 0.871083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.727427 0.000000 3 Cl 3.727427 4.139601 0.000000 4 Br 3.735920 3.847088 3.847088 0.000000 5 Ga 4.948479 2.730396 2.892031 4.608809 0.000000 6 Ga 2.240000 2.390000 2.390000 2.390000 3.060267 7 Cl 6.709907 4.131142 4.271658 5.074032 2.240000 8 Br 6.279048 4.250700 4.389463 6.891555 2.390000 6 7 8 6 Ga 0.000000 7 Cl 4.530680 0.000000 8 Br 4.962567 3.853184 0.000000 Stoichiometry Br2Cl4Ga2 Framework group C1[X(Br2Cl4Ga2)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.525480 -2.470747 -0.072855 2 17 0 -0.169572 -0.345414 -2.028966 3 17 0 -0.293793 -0.431699 2.107872 4 35 0 -3.041958 1.228786 -0.011200 5 31 0 1.494307 0.414337 -0.001813 6 31 0 -1.418251 -0.524932 0.000978 7 17 0 1.835190 2.628122 0.021730 8 35 0 3.534941 -0.829815 -0.001556 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5217428 0.1904063 0.1671354 Standard basis: SDD (6D, 10F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 214 primitive gaussians, 110 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 428.7269432523 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1711 NPrTT= 6659 LenC2= 1478 LenP2D= 4428. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 110 RedAO= T EigKep= 1.56D-02 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 ExpMin= 3.61D-02 ExpMax= 4.09D+04 ExpMxC= 6.18D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629257. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -1871.90672808 A.U. after 15 cycles NFock= 15 Conv=0.82D-09 -V/T= 2.0142 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.64804-101.63647-101.61987-101.56703 -9.54430 Alpha occ. eigenvalues -- -9.53242 -9.51657 -9.46467 -7.30379 -7.30031 Alpha occ. eigenvalues -- -7.29577 -7.29222 -7.28814 -7.28405 -7.27844 Alpha occ. eigenvalues -- -7.26915 -7.26898 -7.22577 -7.21754 -7.21748 Alpha occ. eigenvalues -- -0.89322 -0.87641 -0.86715 -0.84851 -0.82027 Alpha occ. eigenvalues -- -0.80278 -0.53452 -0.50750 -0.43525 -0.43223 Alpha occ. eigenvalues -- -0.42275 -0.41528 -0.40219 -0.38891 -0.38772 Alpha occ. eigenvalues -- -0.37396 -0.37218 -0.35949 -0.35337 -0.34981 Alpha occ. eigenvalues -- -0.33046 -0.32897 -0.30990 -0.30659 Alpha virt. eigenvalues -- -0.22430 -0.14461 -0.08620 -0.04848 -0.04167 Alpha virt. eigenvalues -- 0.01291 0.01915 0.02320 0.04426 0.04440 Alpha virt. eigenvalues -- 0.05522 0.06112 0.06482 0.07082 0.17082 Alpha virt. eigenvalues -- 0.21116 0.22423 0.23765 0.24404 0.27973 Alpha virt. eigenvalues -- 0.44085 0.44307 0.46118 0.47082 0.47312 Alpha virt. eigenvalues -- 0.50638 0.60432 0.60927 0.61845 0.63152 Alpha virt. eigenvalues -- 0.66074 0.68923 0.70184 0.71651 0.72649 Alpha virt. eigenvalues -- 0.75202 0.76970 0.78898 0.82649 0.86168 Alpha virt. eigenvalues -- 0.87486 0.93732 5.80269 5.86894 5.88512 Alpha virt. eigenvalues -- 5.91287 5.91889 5.92513 5.94121 5.95572 Alpha virt. eigenvalues -- 5.96942 5.99261 6.00835 6.01776 6.26167 Alpha virt. eigenvalues -- 6.37443 8.59248 8.71315 8.71835 8.81340 Alpha virt. eigenvalues -- 11.75336 20.53482 218.25438 218.29107 218.31337 Alpha virt. eigenvalues -- 218.43295 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cl 16.983296 -0.013589 -0.014006 -0.025480 -0.004544 0.338312 2 Cl -0.013589 17.036140 -0.005950 -0.016186 0.108875 0.119008 3 Cl -0.014006 -0.005950 17.038660 -0.016717 0.095922 0.137582 4 Br -0.025480 -0.016186 -0.016717 6.993539 -0.007252 0.286618 5 Ga -0.004544 0.108875 0.095922 -0.007252 1.699276 -0.130492 6 Ga 0.338312 0.119008 0.137582 0.286618 -0.130492 1.667456 7 Cl 0.000000 -0.004912 -0.003333 0.003113 0.309177 -0.007857 8 Br 0.000356 -0.005123 -0.003218 0.000004 0.267965 -0.005880 7 8 1 Cl 0.000000 0.000356 2 Cl -0.004912 -0.005123 3 Cl -0.003333 -0.003218 4 Br 0.003113 0.000004 5 Ga 0.309177 0.267965 6 Ga -0.007857 -0.005880 7 Cl 16.918552 -0.018483 8 Br -0.018483 6.895261 Mulliken charges: 1 1 Cl -0.264346 2 Cl -0.218263 3 Cl -0.228940 4 Br -0.217638 5 Ga 0.661073 6 Ga 0.595252 7 Cl -0.196256 8 Br -0.130882 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl -0.264346 2 Cl -0.218263 3 Cl -0.228940 4 Br -0.217638 5 Ga 0.661073 6 Ga 0.595252 7 Cl -0.196256 8 Br -0.130882 Electronic spatial extent (au): = 2826.1446 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.8740 Y= 0.4065 Z= -0.1893 Tot= 3.8999 Quadrupole moment (field-independent basis, Debye-Ang): XX= -115.2340 YY= -114.9233 ZZ= -106.2768 XY= -3.4114 XZ= -0.1265 YZ= -0.0642 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.0893 YY= -2.7786 ZZ= 5.8679 XY= -3.4114 XZ= -0.1265 YZ= -0.0642 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 55.3713 YYY= 16.1637 ZZZ= -2.0628 XYY= 19.8556 XXY= 7.8661 XXZ= -0.0269 XZZ= 9.8078 YZZ= 4.7017 YYZ= -0.0800 XYZ= 0.2726 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3214.9356 YYYY= -1440.2489 ZZZZ= -793.8664 XXXY= -220.7479 XXXZ= -2.4431 YYYX= -217.3628 YYYZ= -1.5171 ZZZX= 1.2845 ZZZY= -0.0579 XXYY= -797.1533 XXZZ= -656.6732 YYZZ= -369.5294 XXYZ= -1.5219 YYXZ= -1.1080 ZZXY= -51.5183 N-N= 4.287269432523D+02 E-N=-5.290712562662D+03 KE= 1.845721124813D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1711 NPrTT= 6659 LenC2= 1478 LenP2D= 4428. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.003626641 0.005326211 0.002750576 2 17 -0.006088526 0.027956193 -0.004432353 3 17 0.030372933 0.005475066 -0.004479586 4 35 0.004573256 0.007097292 0.000175073 5 31 0.009532829 0.013400486 0.001532122 6 31 -0.029262455 -0.040679365 0.001581950 7 17 -0.004965560 -0.006908111 0.005701876 8 35 -0.007789119 -0.011667773 -0.002829659 ------------------------------------------------------------------- Cartesian Forces: Max 0.040679365 RMS 0.014473151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037993526 RMS 0.012488272 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 --- 0.00313 0.04336 0.05331 0.05875 0.09119 Eigenvalues --- 0.10167 0.11149 0.11149 0.12400 0.12400 Eigenvalues --- 0.12779 0.13789 0.14958 0.14987 0.16439 Eigenvalues --- 0.20246 0.20258 0.24928 RFO step: Lambda=-2.84611330D-02 EMin= 3.12565807D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.765 Iteration 1 RMS(Cart)= 0.06277487 RMS(Int)= 0.00314158 Iteration 2 RMS(Cart)= 0.00254696 RMS(Int)= 0.00151534 Iteration 3 RMS(Cart)= 0.00000404 RMS(Int)= 0.00151534 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00151534 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.23299 -0.00158 0.00000 -0.00792 -0.00792 4.22506 R2 5.15970 -0.01433 0.00000 -0.12252 -0.12372 5.03599 R3 4.51645 0.00707 0.00000 0.02561 0.02691 4.54335 R4 5.46515 -0.01536 0.00000 -0.14918 -0.15033 5.31481 R5 4.51645 0.00260 0.00000 -0.00181 -0.00044 4.51601 R6 4.51645 -0.00513 0.00000 -0.02802 -0.02802 4.48842 R7 4.23299 -0.00775 0.00000 -0.03888 -0.03888 4.19410 R8 4.51645 -0.01279 0.00000 -0.06993 -0.06993 4.44652 A1 1.27520 0.02676 0.00000 0.07792 0.07887 1.35408 A2 1.22307 0.02656 0.00000 0.08333 0.08477 1.30784 A3 1.65431 -0.01547 0.00000 -0.02371 -0.02733 1.62698 A4 1.95578 0.00117 0.00000 -0.00752 -0.00777 1.94801 A5 1.95578 -0.00050 0.00000 -0.00901 -0.00817 1.94760 A6 1.95578 -0.00066 0.00000 -0.01548 -0.01561 1.94016 A7 1.95578 -0.00250 0.00000 -0.01749 -0.01649 1.93929 A8 1.96550 0.01325 0.00000 0.05792 0.05784 2.02334 A9 1.87078 0.00778 0.00000 0.02032 0.01738 1.88816 A10 1.87078 0.00951 0.00000 0.02629 0.02313 1.89391 A11 1.87698 0.01382 0.00000 0.08459 0.08297 1.95995 A12 2.09440 -0.03799 0.00000 -0.13558 -0.13421 1.96019 A13 1.87078 0.00501 0.00000 0.01087 0.00804 1.87882 A14 1.87078 0.00674 0.00000 0.01636 0.01324 1.88402 D1 0.16539 0.00170 0.00000 0.00227 0.00104 0.16642 D2 -1.86160 0.00971 0.00000 0.03346 0.03343 -1.82817 D3 2.19238 -0.00885 0.00000 -0.03159 -0.03242 2.15996 D4 -2.36749 0.01124 0.00000 0.06659 0.06568 -2.30181 D5 -0.23129 0.00326 0.00000 0.02109 0.01931 -0.21199 D6 1.90490 -0.01095 0.00000 -0.04630 -0.04536 1.85954 D7 -0.16832 -0.00165 0.00000 -0.00225 -0.00105 -0.16936 D8 1.85867 -0.00815 0.00000 -0.02685 -0.02669 1.83198 D9 -2.19531 0.00725 0.00000 0.02461 0.02525 -2.17005 D10 2.35823 -0.01227 0.00000 -0.06928 -0.06874 2.28949 D11 0.22204 -0.00345 0.00000 -0.02088 -0.01901 0.20302 D12 -1.91416 0.01160 0.00000 0.04919 0.04872 -1.86544 Item Value Threshold Converged? Maximum Force 0.037994 0.000015 NO RMS Force 0.012488 0.000010 NO Maximum Displacement 0.199344 0.000060 NO RMS Displacement 0.062459 0.000040 NO Predicted change in Energy=-1.499459D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -3.738178 -1.793378 1.868177 2 17 0 -0.725532 -0.578698 -0.024607 3 17 0 -4.169097 1.420191 -0.026585 4 35 0 -3.793586 -1.891933 -1.960286 5 31 0 -1.462139 1.915212 -0.607419 6 31 0 -3.124929 -0.729227 -0.000068 7 17 0 -1.174889 2.370413 -2.760585 8 35 0 -0.540793 3.465671 0.903799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.759537 0.000000 3 Cl 3.755374 3.981670 0.000000 4 Br 3.830132 3.858030 3.853619 0.000000 5 Ga 5.006253 2.664929 2.812478 4.664788 0.000000 6 Ga 2.235807 2.404240 2.389767 2.375172 3.182264 7 Cl 6.732982 4.047809 4.164488 5.066128 2.219424 8 Br 6.229839 4.153672 4.267808 6.891123 2.352995 6 7 8 6 Ga 0.000000 7 Cl 4.585944 0.000000 8 Br 5.009182 3.876774 0.000000 Stoichiometry Br2Cl4Ga2 Framework group C1[X(Br2Cl4Ga2)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.484207 -2.545135 -0.060884 2 17 0 -0.116887 -0.322721 -1.955822 3 17 0 -0.221598 -0.391714 2.023874 4 35 0 -3.058269 1.241391 -0.009999 5 31 0 1.536630 0.436934 -0.008862 6 31 0 -1.490916 -0.543162 0.004745 7 17 0 1.811139 2.639156 0.017692 8 35 0 3.509105 -0.845960 0.001572 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5226802 0.1916767 0.1657408 Standard basis: SDD (6D, 10F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 214 primitive gaussians, 110 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 431.8407612174 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1711 NPrTT= 6659 LenC2= 1474 LenP2D= 4434. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 110 RedAO= T EigKep= 1.65D-02 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001545 -0.000573 -0.001321 Ang= 0.24 deg. ExpMin= 3.61D-02 ExpMax= 4.09D+04 ExpMxC= 6.18D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629257. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -1871.92650719 A.U. after 13 cycles NFock= 13 Conv=0.89D-09 -V/T= 2.0142 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1711 NPrTT= 6659 LenC2= 1474 LenP2D= 4434. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.002989052 0.004276234 0.000564095 2 17 -0.007095014 0.024702521 -0.004113298 3 17 0.028025899 0.004398257 -0.004287173 4 35 0.003306454 0.004914435 0.001094561 5 31 0.003437432 0.005287446 0.003227909 6 31 -0.022366247 -0.031844074 0.001734159 7 17 -0.003622236 -0.004986442 0.002013893 8 35 -0.004675340 -0.006748377 -0.000234147 ------------------------------------------------------------------- Cartesian Forces: Max 0.031844074 RMS 0.011621565 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030656803 RMS 0.010112657 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= -1.98D-02 DEPred=-1.50D-02 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 3.28D-01 DXNew= 5.0454D-01 9.8462D-01 Trust test= 1.32D+00 RLast= 3.28D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.601 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.11115246 RMS(Int)= 0.02495266 Iteration 2 RMS(Cart)= 0.02041121 RMS(Int)= 0.00845460 Iteration 3 RMS(Cart)= 0.00028714 RMS(Int)= 0.00845196 Iteration 4 RMS(Cart)= 0.00000244 RMS(Int)= 0.00845196 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00845196 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.22506 -0.00238 -0.01585 0.00000 -0.01585 4.20921 R2 5.03599 -0.01386 -0.24743 0.00000 -0.25337 4.78261 R3 4.54335 0.00547 0.05382 0.00000 0.05963 4.60299 R4 5.31481 -0.01571 -0.30067 0.00000 -0.30613 5.00868 R5 4.51601 0.00288 -0.00088 0.00000 0.00554 4.52154 R6 4.48842 -0.00424 -0.05604 0.00000 -0.05604 4.43238 R7 4.19410 -0.00345 -0.07777 0.00000 -0.07777 4.11634 R8 4.44652 -0.00643 -0.13986 0.00000 -0.13986 4.30666 A1 1.35408 0.02219 0.15775 0.00000 0.16113 1.51521 A2 1.30784 0.02220 0.16954 0.00000 0.17638 1.48422 A3 1.62698 -0.01376 -0.05465 0.00000 -0.07461 1.55237 A4 1.94801 0.00065 -0.01553 0.00000 -0.01751 1.93050 A5 1.94760 -0.00007 -0.01634 0.00000 -0.01328 1.93432 A6 1.94016 -0.00078 -0.03123 0.00000 -0.03230 1.90786 A7 1.93929 -0.00170 -0.03297 0.00000 -0.02858 1.91071 A8 2.02334 0.01062 0.11567 0.00000 0.11509 2.13843 A9 1.88816 0.00548 0.03476 0.00000 0.01765 1.90581 A10 1.89391 0.00698 0.04625 0.00000 0.02742 1.92133 A11 1.95995 0.00894 0.16594 0.00000 0.15607 2.11602 A12 1.96019 -0.03066 -0.26841 0.00000 -0.25819 1.70200 A13 1.87882 0.00356 0.01609 0.00000 0.00091 1.87974 A14 1.88402 0.00508 0.02649 0.00000 0.00925 1.89327 D1 0.16642 0.00098 0.00207 0.00000 -0.00358 0.16285 D2 -1.82817 0.00802 0.06687 0.00000 0.06642 -1.76175 D3 2.15996 -0.00723 -0.06484 0.00000 -0.06900 2.09096 D4 -2.30181 0.00855 0.13136 0.00000 0.12346 -2.17834 D5 -0.21199 0.00206 0.03861 0.00000 0.02986 -0.18213 D6 1.85954 -0.00740 -0.09073 0.00000 -0.08360 1.77594 D7 -0.16936 -0.00091 -0.00210 0.00000 0.00319 -0.16618 D8 1.83198 -0.00660 -0.05339 0.00000 -0.05201 1.77997 D9 -2.17005 0.00578 0.05050 0.00000 0.05332 -2.11673 D10 2.28949 -0.00964 -0.13748 0.00000 -0.13149 2.15800 D11 0.20302 -0.00215 -0.03803 0.00000 -0.02882 0.17421 D12 -1.86544 0.00832 0.09743 0.00000 0.09259 -1.77285 Item Value Threshold Converged? Maximum Force 0.030657 0.000015 NO RMS Force 0.010113 0.000010 NO Maximum Displacement 0.415492 0.000060 NO RMS Displacement 0.123024 0.000040 NO Predicted change in Energy=-2.728059D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -3.728134 -1.764009 1.971350 2 17 0 -0.816223 -0.422068 -0.073675 3 17 0 -3.949228 1.412962 -0.079179 4 35 0 -3.807464 -1.908743 -2.010425 5 31 0 -1.416366 1.974814 -0.621382 6 31 0 -3.210863 -0.861520 0.001745 7 17 0 -1.202789 2.350019 -2.756441 8 35 0 -0.598078 3.396796 0.960434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.802914 0.000000 3 Cl 3.787704 3.630852 0.000000 4 Br 3.985195 3.861182 3.844936 0.000000 5 Ga 5.103463 2.530849 2.650481 4.767474 0.000000 6 Ga 2.227420 2.435797 2.392697 2.345515 3.413692 7 Cl 6.756819 3.877001 3.948257 5.047566 2.178272 8 Br 6.119894 3.962410 4.030707 6.875675 2.278984 6 7 8 6 Ga 0.000000 7 Cl 4.685502 0.000000 8 Br 5.087139 3.908526 0.000000 Stoichiometry Br2Cl4Ga2 Framework group C1[X(Br2Cl4Ga2)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.401213 -2.665198 -0.042732 2 17 0 -0.022737 -0.271009 -1.795691 3 17 0 -0.097597 -0.316257 1.834107 4 35 0 -3.082102 1.261232 -0.006487 5 31 0 1.620360 0.476751 -0.021913 6 31 0 -1.626231 -0.577663 0.012036 7 17 0 1.770747 2.649480 0.016848 8 35 0 3.451976 -0.878975 0.009147 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5293694 0.1946474 0.1635515 Standard basis: SDD (6D, 10F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 214 primitive gaussians, 110 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 440.4602430435 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1711 NPrTT= 6659 LenC2= 1477 LenP2D= 4451. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 110 RedAO= T EigKep= 1.78D-02 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.001954 -0.000760 -0.001786 Ang= 0.32 deg. ExpMin= 3.61D-02 ExpMax= 4.09D+04 ExpMxC= 6.18D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629257. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -1871.95191784 A.U. after 13 cycles NFock= 13 Conv=0.98D-09 -V/T= 2.0141 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1711 NPrTT= 6659 LenC2= 1477 LenP2D= 4451. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.001555805 0.001985851 -0.002299496 2 17 -0.004095688 0.012695082 -0.002283088 3 17 0.016833446 0.004210452 -0.002888023 4 35 0.000630554 0.000371386 0.000758696 5 31 -0.007902668 -0.009783553 0.002935702 6 31 -0.009168400 -0.014466891 0.002528068 7 17 -0.000735145 -0.000657003 -0.007487720 8 35 0.002882096 0.005644676 0.008735862 ------------------------------------------------------------------- Cartesian Forces: Max 0.016833446 RMS 0.006908331 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014457934 RMS 0.005420396 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. Eigenvalues --- 0.00300 0.03227 0.05031 0.07970 0.09433 Eigenvalues --- 0.09617 0.10666 0.11264 0.11770 0.12426 Eigenvalues --- 0.13144 0.13281 0.13294 0.15144 0.15329 Eigenvalues --- 0.16273 0.17116 0.22040 RFO step: Lambda=-6.58461621D-03 EMin= 3.00077749D-03 Quartic linear search produced a step of 0.53669. Iteration 1 RMS(Cart)= 0.10092410 RMS(Int)= 0.02275750 Iteration 2 RMS(Cart)= 0.02133853 RMS(Int)= 0.00554029 Iteration 3 RMS(Cart)= 0.00013051 RMS(Int)= 0.00553953 Iteration 4 RMS(Cart)= 0.00000027 RMS(Int)= 0.00553953 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.20921 -0.00320 -0.00851 -0.02875 -0.03725 4.17196 R2 4.78261 -0.00764 -0.13598 -0.05968 -0.19962 4.58299 R3 4.60299 0.00299 0.03200 0.00471 0.03989 4.64288 R4 5.00868 -0.01136 -0.16430 -0.15836 -0.32583 4.68285 R5 4.52154 0.00374 0.00297 0.03471 0.04168 4.56322 R6 4.43238 -0.00098 -0.03008 0.00310 -0.02698 4.40540 R7 4.11634 0.00715 -0.04174 0.09240 0.05066 4.16700 R8 4.30666 0.01062 -0.07506 0.15773 0.08267 4.38933 A1 1.51521 0.01063 0.08648 0.02728 0.11421 1.62942 A2 1.48422 0.01104 0.09466 0.04163 0.14045 1.62467 A3 1.55237 -0.00718 -0.04004 -0.00036 -0.05405 1.49832 A4 1.93050 0.00001 -0.00940 -0.00663 -0.01830 1.91221 A5 1.93432 0.00043 -0.00713 0.00186 -0.00334 1.93098 A6 1.90786 -0.00060 -0.01733 -0.01028 -0.02927 1.87860 A7 1.91071 -0.00039 -0.01534 -0.00292 -0.01499 1.89572 A8 2.13843 0.00424 0.06177 0.01349 0.07470 2.21313 A9 1.90581 0.00179 0.00947 0.00182 0.00007 1.90588 A10 1.92133 0.00285 0.01472 0.00870 0.01013 1.93146 A11 2.11602 0.00111 0.08376 0.00138 0.07905 2.19507 A12 1.70200 -0.01446 -0.13857 -0.06156 -0.19153 1.51047 A13 1.87974 0.00207 0.00049 0.01389 0.00727 1.88700 A14 1.89327 0.00318 0.00496 0.02191 0.01774 1.91101 D1 0.16285 0.00028 -0.00192 -0.01586 -0.02207 0.14077 D2 -1.76175 0.00376 0.03565 -0.00387 0.03063 -1.73112 D3 2.09096 -0.00295 -0.03703 -0.01892 -0.05928 2.03169 D4 -2.17834 0.00334 0.06626 0.04359 0.10205 -2.07629 D5 -0.18213 0.00063 0.01603 0.02651 0.03775 -0.14437 D6 1.77594 -0.00112 -0.04487 0.02953 -0.01112 1.76482 D7 -0.16618 -0.00020 0.00171 0.01766 0.02297 -0.14321 D8 1.77997 -0.00291 -0.02791 0.00924 -0.01695 1.76301 D9 -2.11673 0.00207 0.02862 0.01616 0.04684 -2.06990 D10 2.15800 -0.00430 -0.07057 -0.04581 -0.11039 2.04761 D11 0.17421 -0.00055 -0.01546 -0.02233 -0.03297 0.14124 D12 -1.77285 0.00227 0.04969 -0.01815 0.02905 -1.74380 Item Value Threshold Converged? Maximum Force 0.014458 0.000015 NO RMS Force 0.005420 0.000010 NO Maximum Displacement 0.363986 0.000060 NO RMS Displacement 0.105258 0.000040 NO Predicted change in Energy=-8.963652D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -3.707815 -1.718088 2.018002 2 17 0 -0.898785 -0.318402 -0.133271 3 17 0 -3.756615 1.409228 -0.146511 4 35 0 -3.852085 -1.987489 -2.010876 5 31 0 -1.398251 2.004227 -0.620714 6 31 0 -3.269244 -0.951618 -0.005397 7 17 0 -1.221700 2.357822 -2.790087 8 35 0 -0.624649 3.382572 1.081281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.804964 0.000000 3 Cl 3.803630 3.339472 0.000000 4 Br 4.040452 3.877271 3.875907 0.000000 5 Ga 5.113955 2.425216 2.478058 4.887499 0.000000 6 Ga 2.207706 2.456907 2.414753 2.331240 3.551935 7 Cl 6.775806 3.784855 3.783401 5.138854 2.205081 8 Br 6.033249 3.904804 3.900098 6.986797 2.322732 6 7 8 6 Ga 0.000000 7 Cl 4.785324 0.000000 8 Br 5.192297 4.048960 0.000000 Stoichiometry Br2Cl4Ga2 Framework group C1[X(Br2Cl4Ga2)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.275633 -2.740470 -0.019757 2 17 0 0.026014 -0.200054 -1.670956 3 17 0 0.015496 -0.216927 1.668457 4 35 0 -3.183208 1.196694 -0.002658 5 31 0 1.658139 0.527227 -0.031168 6 31 0 -1.707209 -0.607605 0.022038 7 17 0 1.721261 2.730796 0.020605 8 35 0 3.475775 -0.918269 0.011546 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5348868 0.1925843 0.1589848 Standard basis: SDD (6D, 10F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 214 primitive gaussians, 110 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 446.7624068349 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1711 NPrTT= 6659 LenC2= 1478 LenP2D= 4455. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 110 RedAO= T EigKep= 1.89D-02 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 0.001925 -0.001525 -0.008246 Ang= 0.99 deg. ExpMin= 3.61D-02 ExpMax= 4.09D+04 ExpMxC= 6.18D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629257. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -1871.95911874 A.U. after 13 cycles NFock= 13 Conv=0.56D-09 -V/T= 2.0141 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1711 NPrTT= 6659 LenC2= 1478 LenP2D= 4455. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000238307 -0.000234055 -0.000267343 2 17 0.004195370 -0.002618685 0.000188798 3 17 -0.002380137 0.004070172 -0.000269740 4 35 -0.000611430 -0.000869138 0.000688191 5 31 -0.001726262 0.001467705 0.000988439 6 31 -0.000966950 -0.003601038 -0.000467465 7 17 0.000829052 0.000829538 -0.000678143 8 35 0.000898664 0.000955501 -0.000182737 ------------------------------------------------------------------- Cartesian Forces: Max 0.004195370 RMS 0.001736924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004294834 RMS 0.001379382 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 DE= -7.20D-03 DEPred=-8.96D-03 R= 8.03D-01 TightC=F SS= 1.41D+00 RLast= 5.30D-01 DXNew= 8.4853D-01 1.5903D+00 Trust test= 8.03D-01 RLast= 5.30D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00278 0.04344 0.05669 0.07696 0.09727 Eigenvalues --- 0.11009 0.11360 0.11422 0.11868 0.12383 Eigenvalues --- 0.12452 0.12512 0.12594 0.12673 0.12702 Eigenvalues --- 0.17772 0.18017 0.22057 RFO step: Lambda=-8.88224528D-04 EMin= 2.78172419D-03 Quartic linear search produced a step of -0.07448. Iteration 1 RMS(Cart)= 0.10337652 RMS(Int)= 0.00322609 Iteration 2 RMS(Cart)= 0.00359733 RMS(Int)= 0.00072547 Iteration 3 RMS(Cart)= 0.00000194 RMS(Int)= 0.00072547 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00072547 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.17196 -0.00012 0.00277 -0.00414 -0.00136 4.17060 R2 4.58299 0.00331 0.01487 0.03729 0.05232 4.63531 R3 4.64288 0.00299 -0.00297 0.03306 0.02998 4.67286 R4 4.68285 0.00115 0.02427 -0.01000 0.01436 4.69721 R5 4.56322 0.00429 -0.00310 0.05052 0.04726 4.61049 R6 4.40540 -0.00005 0.00201 -0.00230 -0.00029 4.40511 R7 4.16700 0.00087 -0.00377 0.01204 0.00827 4.17527 R8 4.38933 0.00073 -0.00616 0.01510 0.00895 4.39828 A1 1.62942 -0.00078 -0.00851 0.00683 -0.00366 1.62575 A2 1.62467 -0.00057 -0.01046 0.01380 0.00112 1.62579 A3 1.49832 0.00098 0.00403 0.00806 0.01091 1.50923 A4 1.91221 0.00002 0.00136 -0.00341 -0.00168 1.91052 A5 1.93098 0.00032 0.00025 0.00094 0.00124 1.93222 A6 1.87860 0.00088 0.00218 0.00233 0.00477 1.88336 A7 1.89572 0.00115 0.00112 0.00667 0.00802 1.90374 A8 2.21313 -0.00210 -0.00556 -0.00803 -0.01363 2.19950 A9 1.90588 0.00010 0.00000 -0.00115 -0.00026 1.90562 A10 1.93146 -0.00012 -0.00075 -0.00211 -0.00229 1.92917 A11 2.19507 -0.00175 -0.00589 -0.00685 -0.01258 2.18249 A12 1.51047 0.00041 0.01426 -0.00347 0.00875 1.51922 A13 1.88700 0.00120 -0.00054 0.00781 0.00748 1.89449 A14 1.91101 0.00097 -0.00132 0.00728 0.00662 1.91763 D1 0.14077 -0.00011 0.00164 -0.08644 -0.08484 0.05593 D2 -1.73112 -0.00140 -0.00228 -0.09162 -0.09366 -1.82478 D3 2.03169 0.00150 0.00441 -0.07626 -0.07209 1.95960 D4 -2.07629 0.00019 -0.00760 0.09401 0.08679 -1.98950 D5 -0.14437 0.00021 -0.00281 0.09049 0.08742 -0.05695 D6 1.76482 0.00143 0.00083 0.09743 0.09775 1.86257 D7 -0.14321 0.00016 -0.00171 0.08848 0.08652 -0.05669 D8 1.76301 0.00052 0.00126 0.08749 0.08839 1.85141 D9 -2.06990 -0.00056 -0.00349 0.08449 0.08106 -1.98884 D10 2.04761 0.00012 0.00822 -0.08967 -0.08216 1.96545 D11 0.14124 -0.00014 0.00246 -0.08698 -0.08503 0.05620 D12 -1.74380 -0.00161 -0.00216 -0.09443 -0.09652 -1.84032 Item Value Threshold Converged? Maximum Force 0.004295 0.000015 NO RMS Force 0.001379 0.000010 NO Maximum Displacement 0.251689 0.000060 NO RMS Displacement 0.103839 0.000040 NO Predicted change in Energy=-5.329153D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -3.656075 -1.630432 2.057087 2 17 0 -0.889575 -0.349148 -0.240042 3 17 0 -3.779776 1.409125 -0.255120 4 35 0 -3.928766 -2.115439 -1.930878 5 31 0 -1.398487 2.019651 -0.622836 6 31 0 -3.273528 -0.965141 -0.012171 7 17 0 -1.141097 2.491010 -2.766029 8 35 0 -0.661839 3.318624 1.162415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.817331 0.000000 3 Cl 3.821061 3.383048 0.000000 4 Br 4.026594 3.900691 3.905497 0.000000 5 Ga 5.059822 2.452903 2.485658 5.021180 0.000000 6 Ga 2.206984 2.472773 2.439764 2.331085 3.577385 7 Cl 6.824503 3.809247 3.799706 5.448664 2.209457 8 Br 5.853122 3.933357 3.921368 7.054807 2.327467 6 7 8 6 Ga 0.000000 7 Cl 4.906728 0.000000 8 Br 5.152787 4.043180 0.000000 Stoichiometry Br2Cl4Ga2 Framework group C1[X(Br2Cl4Ga2)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.154705 -2.744434 -0.014613 2 17 0 0.005163 -0.082252 -1.693833 3 17 0 0.006144 -0.093345 1.689197 4 35 0 -3.299463 1.115987 -0.002957 5 31 0 1.689199 0.545871 -0.024637 6 31 0 -1.704741 -0.584091 0.020517 7 17 0 1.899991 2.744853 0.017151 8 35 0 3.431456 -0.997049 0.007626 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5333891 0.1889225 0.1568456 Standard basis: SDD (6D, 10F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 214 primitive gaussians, 110 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 443.9945619566 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1711 NPrTT= 6659 LenC2= 1476 LenP2D= 4448. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 110 RedAO= T EigKep= 1.93D-02 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000320 -0.000270 0.000005 Ang= 0.05 deg. ExpMin= 3.61D-02 ExpMax= 4.09D+04 ExpMxC= 6.18D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629257. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -1871.95970011 A.U. after 12 cycles NFock= 12 Conv=0.72D-09 -V/T= 2.0141 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1711 NPrTT= 6659 LenC2= 1476 LenP2D= 4448. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000205371 -0.000011639 0.000201914 2 17 0.000240747 0.000485725 0.000090500 3 17 0.000638003 0.001133540 -0.000024906 4 35 -0.000355443 -0.000255381 0.000661424 5 31 -0.001752847 -0.000670444 0.000544168 6 31 0.000536078 -0.001084496 -0.001336527 7 17 0.000513889 0.000308812 0.000455600 8 35 0.000384944 0.000093883 -0.000592173 ------------------------------------------------------------------- Cartesian Forces: Max 0.001752847 RMS 0.000672352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001243999 RMS 0.000570816 Search for a local minimum. Step number 5 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 DE= -5.81D-04 DEPred=-5.33D-04 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 3.13D-01 DXNew= 1.4270D+00 9.3934D-01 Trust test= 1.09D+00 RLast= 3.13D-01 DXMaxT set to 9.39D-01 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00228 0.04329 0.06302 0.07650 0.09219 Eigenvalues --- 0.10104 0.11157 0.11226 0.11644 0.12395 Eigenvalues --- 0.12555 0.12660 0.12698 0.12738 0.13090 Eigenvalues --- 0.17678 0.17944 0.21868 RFO step: Lambda=-1.56804584D-04 EMin= 2.27727668D-03 Quartic linear search produced a step of 0.31772. Iteration 1 RMS(Cart)= 0.07664496 RMS(Int)= 0.00189455 Iteration 2 RMS(Cart)= 0.00202925 RMS(Int)= 0.00057065 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00057065 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.17060 0.00023 -0.00043 0.00217 0.00174 4.17233 R2 4.63531 -0.00020 0.01662 -0.01488 0.00175 4.63707 R3 4.67286 0.00021 0.00953 -0.00318 0.00635 4.67921 R4 4.69721 -0.00080 0.00456 -0.03074 -0.02618 4.67104 R5 4.61049 0.00104 0.01502 0.00765 0.02266 4.63314 R6 4.40511 -0.00032 -0.00009 -0.00401 -0.00410 4.40101 R7 4.17527 -0.00032 0.00263 -0.00397 -0.00135 4.17392 R8 4.39828 -0.00028 0.00284 -0.00361 -0.00077 4.39750 A1 1.62575 0.00017 -0.00116 0.00254 -0.00029 1.62546 A2 1.62579 0.00012 0.00036 0.00377 0.00242 1.62821 A3 1.50923 0.00008 0.00347 0.00388 0.00594 1.51518 A4 1.91052 0.00010 -0.00054 -0.00214 -0.00253 1.90800 A5 1.93222 -0.00005 0.00039 -0.00158 -0.00103 1.93118 A6 1.88336 0.00090 0.00151 0.00535 0.00693 1.89029 A7 1.90374 0.00078 0.00255 0.00622 0.00916 1.91290 A8 2.19950 -0.00124 -0.00433 -0.00712 -0.01154 2.18796 A9 1.90562 0.00007 -0.00008 0.00010 0.00032 1.90594 A10 1.92917 -0.00045 -0.00073 -0.00489 -0.00563 1.92354 A11 2.18249 -0.00079 -0.00400 -0.00266 -0.00668 2.17581 A12 1.51922 -0.00038 0.00278 -0.00629 -0.00492 1.51430 A13 1.89449 0.00113 0.00238 0.00891 0.01144 1.90593 A14 1.91763 0.00063 0.00210 0.00410 0.00666 1.92429 D1 0.05593 0.00014 -0.02696 -0.03398 -0.06126 -0.00533 D2 -1.82478 -0.00085 -0.02976 -0.04092 -0.07057 -1.89535 D3 1.95960 0.00100 -0.02290 -0.02595 -0.04927 1.91033 D4 -1.98950 0.00049 0.02758 0.04244 0.07001 -1.91949 D5 -0.05695 -0.00012 0.02777 0.03504 0.06233 0.00537 D6 1.86257 0.00049 0.03106 0.03784 0.06846 1.93103 D7 -0.05669 -0.00013 0.02749 0.03457 0.06207 0.00538 D8 1.85141 0.00004 0.02808 0.03383 0.06172 1.91312 D9 -1.98884 -0.00015 0.02575 0.03450 0.06043 -1.92842 D10 1.96545 0.00002 -0.02610 -0.03704 -0.06345 1.90201 D11 0.05620 0.00013 -0.02702 -0.03438 -0.06154 -0.00533 D12 -1.84032 -0.00098 -0.03067 -0.04187 -0.07240 -1.91271 Item Value Threshold Converged? Maximum Force 0.001244 0.000015 NO RMS Force 0.000571 0.000010 NO Maximum Displacement 0.166382 0.000060 NO RMS Displacement 0.076638 0.000040 NO Predicted change in Energy=-9.752452D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -3.612243 -1.554445 2.080769 2 17 0 -0.892229 -0.356391 -0.321014 3 17 0 -3.783106 1.404112 -0.336659 4 35 0 -3.982445 -2.201988 -1.867848 5 31 0 -1.407373 2.023714 -0.622687 6 31 0 -3.271633 -0.972932 -0.021769 7 17 0 -1.084849 2.579056 -2.736008 8 35 0 -0.695266 3.257125 1.217641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.821304 0.000000 3 Cl 3.824423 3.384787 0.000000 4 Br 4.018449 3.917698 3.922784 0.000000 5 Ga 4.997334 2.453830 2.471806 5.102743 0.000000 6 Ga 2.207903 2.476132 2.451754 2.328914 3.580008 7 Cl 6.831902 3.806067 3.797099 5.657574 2.208744 8 Br 5.692534 3.932398 3.922277 7.080092 2.327059 6 7 8 6 Ga 0.000000 7 Cl 4.976518 0.000000 8 Br 5.105603 4.030247 0.000000 Stoichiometry Br2Cl4Ga2 Framework group C1[X(Br2Cl4Ga2)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.051627 -2.741469 -0.009875 2 17 0 -0.000456 0.007435 -1.694686 3 17 0 0.002629 0.000128 1.690092 4 35 0 -3.375942 1.052483 -0.002847 5 31 0 1.702653 0.556817 -0.015733 6 31 0 -1.697810 -0.562251 0.015775 7 17 0 2.023463 2.741965 0.011844 8 35 0 3.384276 -1.051584 0.004085 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5359018 0.1876345 0.1561861 Standard basis: SDD (6D, 10F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 214 primitive gaussians, 110 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 443.7008193281 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1711 NPrTT= 6659 LenC2= 1476 LenP2D= 4450. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 110 RedAO= T EigKep= 1.93D-02 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000224 -0.000052 -0.000099 Ang= 0.03 deg. ExpMin= 3.61D-02 ExpMax= 4.09D+04 ExpMxC= 6.18D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629257. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -1871.95982952 A.U. after 12 cycles NFock= 12 Conv=0.61D-09 -V/T= 2.0141 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1711 NPrTT= 6659 LenC2= 1476 LenP2D= 4450. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000108530 0.000138694 0.000122060 2 17 -0.000612993 0.000059131 0.000428504 3 17 0.000062948 0.000038738 0.000364034 4 35 -0.000242256 -0.000075366 0.000344488 5 31 -0.000756073 -0.000348363 -0.000066366 6 31 0.000973909 -0.000252205 -0.001134385 7 17 0.000374077 0.000273840 0.000149038 8 35 0.000308919 0.000165532 -0.000207372 ------------------------------------------------------------------- Cartesian Forces: Max 0.001134385 RMS 0.000424712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000840867 RMS 0.000369504 Search for a local minimum. Step number 6 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 DE= -1.29D-04 DEPred=-9.75D-05 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 2.26D-01 DXNew= 1.5798D+00 6.7653D-01 Trust test= 1.33D+00 RLast= 2.26D-01 DXMaxT set to 9.39D-01 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00218 0.04111 0.06168 0.07030 0.08469 Eigenvalues --- 0.10044 0.11179 0.11226 0.11637 0.12403 Eigenvalues --- 0.12623 0.12673 0.12700 0.12799 0.13226 Eigenvalues --- 0.17607 0.18155 0.21411 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-1.45750229D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.27845 -0.27845 Iteration 1 RMS(Cart)= 0.01709781 RMS(Int)= 0.00016027 Iteration 2 RMS(Cart)= 0.00012583 RMS(Int)= 0.00010751 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010751 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.17233 0.00010 0.00048 0.00085 0.00134 4.17367 R2 4.63707 -0.00002 0.00049 0.00401 0.00450 4.64157 R3 4.67921 -0.00061 0.00177 -0.00692 -0.00515 4.67406 R4 4.67104 -0.00005 -0.00729 0.00152 -0.00577 4.66526 R5 4.63314 0.00011 0.00631 0.00271 0.00902 4.64216 R6 4.40101 -0.00016 -0.00114 -0.00114 -0.00228 4.39873 R7 4.17392 -0.00002 -0.00038 0.00071 0.00033 4.17425 R8 4.39750 0.00002 -0.00021 0.00118 0.00097 4.39847 A1 1.62546 0.00023 -0.00008 -0.00048 -0.00087 1.62459 A2 1.62821 0.00008 0.00067 -0.00212 -0.00176 1.62645 A3 1.51518 -0.00020 0.00166 0.00035 0.00174 1.51692 A4 1.90800 0.00024 -0.00070 0.00043 -0.00027 1.90773 A5 1.93118 -0.00011 -0.00029 -0.00091 -0.00119 1.92999 A6 1.89029 0.00075 0.00193 0.00523 0.00714 1.89743 A7 1.91290 0.00044 0.00255 0.00415 0.00678 1.91967 A8 2.18796 -0.00084 -0.00321 -0.00647 -0.00974 2.17822 A9 1.90594 -0.00008 0.00009 -0.00052 -0.00040 1.90555 A10 1.92354 -0.00056 -0.00157 -0.00496 -0.00654 1.91700 A11 2.17581 -0.00028 -0.00186 -0.00318 -0.00507 2.17074 A12 1.51430 -0.00011 -0.00137 0.00234 0.00070 1.51501 A13 1.90593 0.00081 0.00319 0.00645 0.00966 1.91559 A14 1.92429 0.00032 0.00185 0.00202 0.00395 1.92824 D1 -0.00533 0.00024 -0.01706 0.00802 -0.00912 -0.01445 D2 -1.89535 -0.00050 -0.01965 0.00233 -0.01730 -1.91264 D3 1.91033 0.00063 -0.01372 0.01253 -0.00129 1.90904 D4 -1.91949 0.00040 0.01949 -0.00362 0.01587 -1.90362 D5 0.00537 -0.00024 0.01736 -0.00809 0.00915 0.01452 D6 1.93103 0.00011 0.01906 -0.00468 0.01430 1.94533 D7 0.00538 -0.00024 0.01728 -0.00812 0.00917 0.01455 D8 1.91312 -0.00002 0.01718 -0.00726 0.00989 1.92301 D9 -1.92842 -0.00009 0.01683 -0.00759 0.00927 -1.91915 D10 1.90201 0.00008 -0.01767 0.00800 -0.00972 1.89228 D11 -0.00533 0.00024 -0.01714 0.00803 -0.00912 -0.01445 D12 -1.91271 -0.00060 -0.02016 0.00014 -0.01999 -1.93271 Item Value Threshold Converged? Maximum Force 0.000841 0.000015 NO RMS Force 0.000370 0.000010 NO Maximum Displacement 0.042992 0.000060 NO RMS Displacement 0.017094 0.000040 NO Predicted change in Energy=-2.586080D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -3.604372 -1.538453 2.081485 2 17 0 -0.892929 -0.357551 -0.334845 3 17 0 -3.787424 1.402089 -0.350436 4 35 0 -3.997513 -2.224739 -1.852443 5 31 0 -1.414137 2.025523 -0.621676 6 31 0 -3.267736 -0.977074 -0.027896 7 17 0 -1.068435 2.600482 -2.726252 8 35 0 -0.696596 3.247974 1.224490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.819045 0.000000 3 Cl 3.820279 3.387430 0.000000 4 Br 4.012648 3.927841 3.931163 0.000000 5 Ga 4.980576 2.456211 2.468751 5.123802 0.000000 6 Ga 2.208610 2.473406 2.456527 2.327705 3.578267 7 Cl 6.831991 3.807833 3.804412 5.711900 2.208920 8 Br 5.665640 3.933177 3.929491 7.093247 2.327570 6 7 8 6 Ga 0.000000 7 Cl 4.991689 0.000000 8 Br 5.101986 4.020681 0.000000 Stoichiometry Br2Cl4Ga2 Framework group C1[X(Br2Cl4Ga2)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.032754 -2.735948 -0.006698 2 17 0 -0.000433 0.021996 -1.694454 3 17 0 -0.000372 0.016339 1.692971 4 35 0 -3.396687 1.037778 -0.002832 5 31 0 1.704446 0.556385 -0.008991 6 31 0 -1.697443 -0.553008 0.010616 7 17 0 2.056603 2.736990 0.007605 8 35 0 3.379292 -1.059895 0.001673 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5378862 0.1868661 0.1558478 Standard basis: SDD (6D, 10F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 214 primitive gaussians, 110 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 443.5125314384 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1711 NPrTT= 6659 LenC2= 1476 LenP2D= 4446. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 110 RedAO= T EigKep= 1.93D-02 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000111 0.000068 0.000077 Ang= 0.02 deg. ExpMin= 3.61D-02 ExpMax= 4.09D+04 ExpMxC= 6.18D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629257. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -1871.95986641 A.U. after 10 cycles NFock= 10 Conv=0.56D-09 -V/T= 2.0141 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1711 NPrTT= 6659 LenC2= 1476 LenP2D= 4446. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000036062 0.000148056 0.000065069 2 17 -0.000819157 0.000058255 0.000332974 3 17 0.000307352 -0.000209090 0.000265937 4 35 -0.000144729 -0.000021176 0.000079189 5 31 -0.000368629 -0.000104629 -0.000082151 6 31 0.000767195 -0.000058078 -0.000604583 7 17 0.000174725 0.000137506 0.000074839 8 35 0.000119305 0.000049157 -0.000131274 ------------------------------------------------------------------- Cartesian Forces: Max 0.000819157 RMS 0.000306138 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000689104 RMS 0.000243498 Search for a local minimum. Step number 7 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 DE= -3.69D-05 DEPred=-2.59D-05 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 4.81D-02 DXNew= 1.5798D+00 1.4440D-01 Trust test= 1.43D+00 RLast= 4.81D-02 DXMaxT set to 9.39D-01 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00255 0.02966 0.05761 0.06681 0.07930 Eigenvalues --- 0.10190 0.11087 0.11461 0.11638 0.12390 Eigenvalues --- 0.12645 0.12693 0.12737 0.12818 0.13163 Eigenvalues --- 0.16681 0.17817 0.20761 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-7.50479717D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.94840 -1.09420 0.14580 Iteration 1 RMS(Cart)= 0.00681469 RMS(Int)= 0.00006813 Iteration 2 RMS(Cart)= 0.00003416 RMS(Int)= 0.00006296 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006296 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.17367 0.00003 0.00102 -0.00013 0.00088 4.17455 R2 4.64157 -0.00005 0.00401 0.00043 0.00444 4.64600 R3 4.67406 -0.00069 -0.00581 -0.00601 -0.01183 4.66223 R4 4.66526 -0.00016 -0.00166 -0.00895 -0.01061 4.65466 R5 4.64216 -0.00014 0.00525 0.00088 0.00613 4.64829 R6 4.39873 -0.00001 -0.00157 0.00042 -0.00114 4.39758 R7 4.17425 -0.00001 0.00051 -0.00007 0.00044 4.17470 R8 4.39847 -0.00004 0.00103 -0.00099 0.00004 4.39851 A1 1.62459 0.00033 -0.00078 0.00228 0.00167 1.62626 A2 1.62645 0.00023 -0.00202 0.00285 0.00101 1.62746 A3 1.51692 -0.00034 0.00079 -0.00217 -0.00124 1.51568 A4 1.90773 0.00020 0.00011 0.00025 0.00033 1.90805 A5 1.92999 -0.00003 -0.00098 0.00002 -0.00099 1.92901 A6 1.89743 0.00042 0.00576 0.00137 0.00712 1.90456 A7 1.91967 0.00020 0.00509 0.00110 0.00613 1.92581 A8 2.17822 -0.00040 -0.00755 -0.00091 -0.00850 2.16972 A9 1.90555 -0.00005 -0.00042 -0.00024 -0.00071 1.90484 A10 1.91700 -0.00037 -0.00538 -0.00226 -0.00765 1.90935 A11 2.17074 -0.00001 -0.00383 0.00108 -0.00278 2.16796 A12 1.51501 -0.00022 0.00138 -0.00285 -0.00133 1.51367 A13 1.91559 0.00046 0.00749 0.00263 0.01009 1.92567 A14 1.92824 0.00013 0.00278 0.00039 0.00307 1.93132 D1 -0.01445 0.00017 0.00028 0.00384 0.00418 -0.01027 D2 -1.91264 -0.00017 -0.00611 0.00313 -0.00297 -1.91561 D3 1.90904 0.00025 0.00596 0.00420 0.01019 1.91924 D4 -1.90362 0.00030 0.00485 -0.00048 0.00439 -1.89923 D5 0.01452 -0.00017 -0.00041 -0.00389 -0.00424 0.01028 D6 1.94533 -0.00008 0.00358 -0.00431 -0.00067 1.94466 D7 0.01455 -0.00017 -0.00036 -0.00389 -0.00425 0.01030 D8 1.92301 -0.00005 0.00038 -0.00427 -0.00388 1.91913 D9 -1.91915 -0.00002 -0.00002 -0.00320 -0.00323 -1.92237 D10 1.89228 0.00001 0.00003 0.00240 0.00246 1.89474 D11 -0.01445 0.00017 0.00033 0.00384 0.00418 -0.01027 D12 -1.93271 -0.00026 -0.00840 0.00207 -0.00635 -1.93906 Item Value Threshold Converged? Maximum Force 0.000689 0.000015 NO RMS Force 0.000243 0.000010 NO Maximum Displacement 0.014580 0.000060 NO RMS Displacement 0.006803 0.000040 NO Predicted change in Energy=-1.575985D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -3.605507 -1.536688 2.077778 2 17 0 -0.895584 -0.356603 -0.331443 3 17 0 -3.786519 1.400271 -0.347379 4 35 0 -4.004439 -2.232454 -1.850767 5 31 0 -1.420355 2.027876 -0.620200 6 31 0 -3.263280 -0.982570 -0.033113 7 17 0 -1.062621 2.605773 -2.722205 8 35 0 -0.690839 3.252646 1.219754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.813217 0.000000 3 Cl 3.813119 3.382952 0.000000 4 Br 4.009576 3.936006 3.937557 0.000000 5 Ga 4.975951 2.458558 2.463139 5.132465 0.000000 6 Ga 2.209078 2.467148 2.459771 2.327100 3.578244 7 Cl 6.831258 3.810422 3.809548 5.729061 2.209154 8 Br 5.671791 3.933804 3.933247 7.105939 2.327592 6 7 8 6 Ga 0.000000 7 Cl 4.995030 0.000000 8 Br 5.111182 4.011945 0.000000 Stoichiometry Br2Cl4Ga2 Framework group C1[X(Br2Cl4Ga2)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.032792 -2.731858 -0.002503 2 17 0 0.000102 0.016720 -1.691670 3 17 0 -0.000346 0.014072 1.691281 4 35 0 -3.405518 1.035412 -0.001652 5 31 0 1.704283 0.553618 -0.002880 6 31 0 -1.700164 -0.547978 0.004512 7 17 0 2.066286 2.732902 0.003190 8 35 0 3.385719 -1.055870 0.000062 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5400503 0.1862036 0.1555147 Standard basis: SDD (6D, 10F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 214 primitive gaussians, 110 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 443.5657331384 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1711 NPrTT= 6659 LenC2= 1476 LenP2D= 4446. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 110 RedAO= T EigKep= 1.93D-02 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000197 0.000011 -0.000042 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=19629257. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -1871.95988806 A.U. after 9 cycles NFock= 9 Conv=0.96D-09 -V/T= 2.0141 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1711 NPrTT= 6659 LenC2= 1476 LenP2D= 4446. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000010882 0.000070508 0.000026337 2 17 -0.000460954 -0.000067313 0.000107294 3 17 0.000044085 -0.000161702 0.000070599 4 35 -0.000034041 0.000044822 -0.000060294 5 31 0.000043923 0.000138957 -0.000073485 6 31 0.000390317 -0.000016989 -0.000070050 7 17 0.000017811 -0.000000367 0.000013147 8 35 0.000009741 -0.000007915 -0.000013547 ------------------------------------------------------------------- Cartesian Forces: Max 0.000460954 RMS 0.000138323 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000388114 RMS 0.000100358 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 DE= -2.16D-05 DEPred=-1.58D-05 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 3.06D-02 DXNew= 1.5798D+00 9.1676D-02 Trust test= 1.37D+00 RLast= 3.06D-02 DXMaxT set to 9.39D-01 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00238 0.02565 0.05549 0.06859 0.07564 Eigenvalues --- 0.10356 0.10804 0.11416 0.11646 0.11948 Eigenvalues --- 0.12452 0.12639 0.12689 0.12740 0.12956 Eigenvalues --- 0.16115 0.17744 0.20596 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-1.24513665D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.54861 -0.75609 0.09794 0.10953 Iteration 1 RMS(Cart)= 0.01065624 RMS(Int)= 0.00005583 Iteration 2 RMS(Cart)= 0.00004225 RMS(Int)= 0.00004309 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004309 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.17455 0.00001 0.00002 0.00023 0.00025 4.17480 R2 4.64600 0.00004 0.00131 0.00110 0.00241 4.64841 R3 4.66223 -0.00039 -0.00611 -0.00130 -0.00741 4.65483 R4 4.65466 0.00003 -0.00175 0.00063 -0.00113 4.65353 R5 4.64829 -0.00009 -0.00099 0.00112 0.00013 4.64842 R6 4.39758 0.00003 0.00030 -0.00005 0.00025 4.39783 R7 4.17470 -0.00001 0.00032 -0.00040 -0.00007 4.17462 R8 4.39851 -0.00001 -0.00009 -0.00017 -0.00026 4.39825 A1 1.62626 0.00017 0.00113 0.00054 0.00177 1.62803 A2 1.62746 0.00011 0.00065 0.00010 0.00086 1.62832 A3 1.51568 -0.00019 -0.00169 -0.00053 -0.00213 1.51355 A4 1.90805 0.00004 0.00051 -0.00037 0.00014 1.90819 A5 1.92901 0.00000 -0.00018 -0.00002 -0.00018 1.92883 A6 1.90456 0.00008 0.00167 0.00009 0.00178 1.90634 A7 1.92581 0.00004 0.00095 0.00037 0.00128 1.92709 A8 2.16972 -0.00002 -0.00138 0.00021 -0.00114 2.16858 A9 1.90484 0.00002 -0.00034 0.00048 0.00011 1.90494 A10 1.90935 -0.00011 -0.00222 -0.00023 -0.00243 1.90692 A11 2.16796 0.00012 0.00026 0.00042 0.00068 2.16864 A12 1.51367 -0.00008 -0.00034 -0.00014 -0.00039 1.51328 A13 1.92567 0.00008 0.00228 0.00009 0.00237 1.92804 A14 1.93132 -0.00008 0.00014 -0.00079 -0.00070 1.93062 D1 -0.01027 0.00003 0.01090 -0.00096 0.01000 -0.00027 D2 -1.91561 0.00001 0.00969 -0.00085 0.00885 -1.90676 D3 1.91924 0.00001 0.01126 -0.00076 0.01055 1.92979 D4 -1.89923 0.00011 -0.00855 0.00123 -0.00731 -1.90654 D5 0.01028 -0.00003 -0.01105 0.00096 -0.01002 0.00027 D6 1.94466 -0.00015 -0.01083 0.00007 -0.01072 1.93395 D7 0.01030 -0.00003 -0.01103 0.00096 -0.01003 0.00027 D8 1.91913 -0.00006 -0.01094 0.00039 -0.01052 1.90861 D9 -1.92237 0.00003 -0.01031 0.00115 -0.00915 -1.93152 D10 1.89474 0.00002 0.01032 -0.00052 0.00983 1.90457 D11 -0.01027 0.00003 0.01093 -0.00096 0.01000 -0.00027 D12 -1.93906 -0.00001 0.00859 -0.00094 0.00766 -1.93140 Item Value Threshold Converged? Maximum Force 0.000388 0.000015 NO RMS Force 0.000100 0.000010 NO Maximum Displacement 0.023913 0.000060 NO RMS Displacement 0.010650 0.000040 NO Predicted change in Energy=-2.815846D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -3.612221 -1.546813 2.074070 2 17 0 -0.897068 -0.355301 -0.318788 3 17 0 -3.785123 1.399865 -0.334947 4 35 0 -4.000084 -2.223168 -1.859941 5 31 0 -1.421408 2.029098 -0.619609 6 31 0 -3.261397 -0.984582 -0.033400 7 17 0 -1.067966 2.595561 -2.725408 8 35 0 -0.683877 3.263591 1.210450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.810187 0.000000 3 Cl 3.810009 3.379605 0.000000 4 Br 4.010528 3.936087 3.936773 0.000000 5 Ga 4.984246 2.459834 2.462542 5.125403 0.000000 6 Ga 2.209210 2.463227 2.459839 2.327232 3.579310 7 Cl 6.831360 3.811642 3.811422 5.706707 2.209115 8 Br 5.697458 3.934514 3.934393 7.108379 2.327454 6 7 8 6 Ga 0.000000 7 Cl 4.987532 0.000000 8 Br 5.122279 4.010581 0.000000 Stoichiometry Br2Cl4Ga2 Framework group C1[X(Br2Cl4Ga2)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.047017 -2.732013 -0.001208 2 17 0 0.000480 0.001837 -1.689802 3 17 0 0.000084 0.000389 1.689803 4 35 0 -3.398639 1.043891 -0.000750 5 31 0 1.703033 0.551251 -0.001536 6 31 0 -1.702717 -0.549800 0.002033 7 17 0 2.052502 2.732547 0.001659 8 35 0 3.395421 -1.046518 0.000090 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5404282 0.1861043 0.1554387 Standard basis: SDD (6D, 10F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 214 primitive gaussians, 110 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 443.6414789917 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1711 NPrTT= 6659 LenC2= 1476 LenP2D= 4446. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 110 RedAO= T EigKep= 1.93D-02 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000077 -0.000001 -0.000043 Ang= 0.01 deg. ExpMin= 3.61D-02 ExpMax= 4.09D+04 ExpMxC= 6.18D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629257. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -1871.95989211 A.U. after 10 cycles NFock= 10 Conv=0.30D-09 -V/T= 2.0141 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1711 NPrTT= 6659 LenC2= 1476 LenP2D= 4446. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000013080 0.000010731 -0.000007436 2 17 -0.000072077 -0.000056947 -0.000024082 3 17 -0.000012410 0.000030006 -0.000046043 4 35 -0.000002517 0.000035976 -0.000039423 5 31 -0.000008283 0.000094317 0.000022782 6 31 0.000115295 -0.000068102 0.000098875 7 17 -0.000006243 -0.000029134 -0.000009397 8 35 -0.000000685 -0.000016847 0.000004725 ------------------------------------------------------------------- Cartesian Forces: Max 0.000115295 RMS 0.000047373 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000093997 RMS 0.000035487 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 Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 DE= -4.05D-06 DEPred=-2.82D-06 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 3.46D-02 DXNew= 1.5798D+00 1.0384D-01 Trust test= 1.44D+00 RLast= 3.46D-02 DXMaxT set to 9.39D-01 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00212 0.02398 0.05664 0.06995 0.07655 Eigenvalues --- 0.09216 0.10622 0.11248 0.11568 0.11655 Eigenvalues --- 0.12422 0.12618 0.12674 0.12716 0.12961 Eigenvalues --- 0.17070 0.17672 0.20765 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.26228442D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.67865 -0.97208 0.34417 0.02753 -0.07827 Iteration 1 RMS(Cart)= 0.00104956 RMS(Int)= 0.00003033 Iteration 2 RMS(Cart)= 0.00000063 RMS(Int)= 0.00003032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.17480 -0.00001 0.00011 -0.00019 -0.00007 4.17473 R2 4.64841 0.00004 0.00070 0.00065 0.00135 4.64976 R3 4.65483 -0.00008 -0.00132 -0.00057 -0.00189 4.65294 R4 4.65353 -0.00001 0.00001 -0.00079 -0.00079 4.65274 R5 4.64842 0.00004 0.00052 0.00040 0.00092 4.64935 R6 4.39783 0.00001 0.00007 0.00006 0.00013 4.39796 R7 4.17462 0.00000 -0.00027 0.00024 -0.00003 4.17459 R8 4.39825 -0.00001 -0.00020 0.00006 -0.00014 4.39811 A1 1.62803 0.00001 0.00064 -0.00023 0.00034 1.62837 A2 1.62832 0.00000 0.00039 -0.00012 0.00019 1.62851 A3 1.51355 -0.00001 -0.00053 0.00017 -0.00042 1.51313 A4 1.90819 -0.00005 -0.00022 -0.00028 -0.00049 1.90770 A5 1.92883 0.00000 0.00003 -0.00016 -0.00014 1.92869 A6 1.90634 -0.00002 0.00002 0.00005 0.00006 1.90640 A7 1.92709 0.00002 0.00013 0.00018 0.00034 1.92743 A8 2.16858 0.00005 0.00032 0.00007 0.00038 2.16896 A9 1.90494 0.00005 0.00029 0.00033 0.00063 1.90557 A10 1.90692 0.00000 -0.00018 -0.00003 -0.00022 1.90670 A11 2.16864 0.00005 0.00050 0.00007 0.00056 2.16920 A12 1.51328 0.00000 -0.00022 0.00018 -0.00011 1.51318 A13 1.92804 -0.00003 0.00004 -0.00004 0.00000 1.92804 A14 1.93062 -0.00009 -0.00065 -0.00047 -0.00109 1.92953 D1 -0.00027 -0.00003 0.00030 0.00007 0.00033 0.00006 D2 -1.90676 0.00001 0.00048 -0.00002 0.00045 -1.90631 D3 1.92979 -0.00001 0.00025 0.00031 0.00052 1.93032 D4 -1.90654 0.00002 0.00004 -0.00013 -0.00010 -1.90664 D5 0.00027 0.00003 -0.00021 -0.00007 -0.00033 -0.00006 D6 1.93395 -0.00008 -0.00099 -0.00051 -0.00154 1.93241 D7 0.00027 0.00003 -0.00024 -0.00007 -0.00033 -0.00006 D8 1.90861 -0.00003 -0.00067 -0.00031 -0.00099 1.90761 D9 -1.93152 0.00003 -0.00006 0.00002 -0.00005 -1.93157 D10 1.90457 0.00003 0.00049 0.00048 0.00095 1.90552 D11 -0.00027 -0.00003 0.00028 0.00007 0.00033 0.00006 D12 -1.93140 0.00001 0.00038 0.00008 0.00046 -1.93094 Item Value Threshold Converged? Maximum Force 0.000094 0.000015 NO RMS Force 0.000035 0.000010 NO Maximum Displacement 0.003081 0.000060 NO RMS Displacement 0.001050 0.000040 NO Predicted change in Energy=-1.569876D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -3.612860 -1.547532 2.074192 2 17 0 -0.897414 -0.355453 -0.318024 3 17 0 -3.784834 1.399706 -0.334344 4 35 0 -3.999624 -2.221538 -1.860963 5 31 0 -1.421792 2.029583 -0.619564 6 31 0 -3.260627 -0.985160 -0.032965 7 17 0 -1.068511 2.594333 -2.725833 8 35 0 -0.683482 3.264311 1.209928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.810171 0.000000 3 Cl 3.810096 3.379060 0.000000 4 Br 4.011149 3.935307 3.935748 0.000000 5 Ga 4.985263 2.460548 2.462125 5.124287 0.000000 6 Ga 2.209172 2.462228 2.460327 2.327299 3.579677 7 Cl 6.831471 3.811568 3.811136 5.703685 2.209099 8 Br 5.699301 3.934856 3.934451 7.107862 2.327379 6 7 8 6 Ga 0.000000 7 Cl 4.986951 0.000000 8 Br 5.122935 4.010902 0.000000 Stoichiometry Br2Cl4Ga2 Framework group C1[X(Br2Cl4Ga2)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.048061 -2.732476 -0.000655 2 17 0 0.000030 0.000683 -1.689608 3 17 0 0.000022 -0.000128 1.689452 4 35 0 -3.397419 1.044897 -0.000349 5 31 0 1.703026 0.551150 -0.001090 6 31 0 -1.702941 -0.550429 0.001170 7 17 0 2.050824 2.732698 0.001071 8 35 0 3.395976 -1.045913 0.000151 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5403368 0.1861359 0.1554470 Standard basis: SDD (6D, 10F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 214 primitive gaussians, 110 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 443.6568317534 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1711 NPrTT= 6659 LenC2= 1476 LenP2D= 4446. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 110 RedAO= T EigKep= 1.93D-02 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000041 -0.000009 -0.000001 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=19629257. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -1871.95989256 A.U. after 8 cycles NFock= 8 Conv=0.71D-09 -V/T= 2.0141 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1711 NPrTT= 6659 LenC2= 1476 LenP2D= 4446. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000010495 0.000000225 -0.000007132 2 17 0.000004250 -0.000028744 -0.000020484 3 17 -0.000025357 0.000044722 -0.000031667 4 35 -0.000002035 0.000019125 -0.000019808 5 31 -0.000025600 0.000041054 0.000012522 6 31 0.000053738 -0.000044901 0.000063806 7 17 0.000000516 -0.000020384 -0.000006755 8 35 0.000004983 -0.000011096 0.000009519 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063806 RMS 0.000027390 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000056469 RMS 0.000022922 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 4 5 6 7 8 9 10 DE= -4.50D-07 DEPred=-1.57D-07 R= 2.87D+00 Trust test= 2.87D+00 RLast= 3.88D-03 DXMaxT set to 9.39D-01 ITU= 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00227 0.01842 0.04551 0.05725 0.07227 Eigenvalues --- 0.07933 0.10906 0.11142 0.11626 0.11687 Eigenvalues --- 0.12446 0.12637 0.12675 0.12706 0.12931 Eigenvalues --- 0.14930 0.17729 0.21018 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-7.59026799D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.20553 -1.24011 -0.04333 0.15855 -0.08065 Iteration 1 RMS(Cart)= 0.00077919 RMS(Int)= 0.00000379 Iteration 2 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000377 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.17473 0.00000 -0.00006 -0.00004 -0.00010 4.17463 R2 4.64976 0.00002 0.00156 -0.00001 0.00155 4.65131 R3 4.65294 -0.00001 -0.00152 -0.00004 -0.00155 4.65139 R4 4.65274 0.00000 -0.00055 -0.00038 -0.00093 4.65182 R5 4.64935 0.00004 0.00136 0.00025 0.00161 4.65095 R6 4.39796 0.00001 0.00005 0.00011 0.00016 4.39812 R7 4.17459 0.00000 -0.00004 0.00003 -0.00001 4.17459 R8 4.39811 0.00000 -0.00009 0.00004 -0.00005 4.39806 A1 1.62837 -0.00002 0.00015 -0.00017 -0.00001 1.62836 A2 1.62851 -0.00003 -0.00003 -0.00015 -0.00016 1.62834 A3 1.51313 0.00003 -0.00019 0.00022 0.00003 1.51316 A4 1.90770 -0.00004 -0.00064 -0.00018 -0.00082 1.90688 A5 1.92869 -0.00002 -0.00018 -0.00020 -0.00039 1.92830 A6 1.90640 -0.00001 0.00003 0.00007 0.00010 1.90650 A7 1.92743 0.00001 0.00044 0.00005 0.00048 1.92791 A8 2.16896 0.00003 0.00037 0.00008 0.00045 2.16941 A9 1.90557 0.00003 0.00078 0.00012 0.00090 1.90647 A10 1.90670 0.00001 -0.00011 0.00002 -0.00009 1.90661 A11 2.16920 0.00002 0.00046 -0.00001 0.00045 2.16965 A12 1.51318 0.00002 0.00004 0.00010 0.00014 1.51332 A13 1.92804 -0.00002 -0.00009 -0.00002 -0.00012 1.92793 A14 1.92953 -0.00006 -0.00121 -0.00017 -0.00139 1.92814 D1 0.00006 -0.00002 -0.00101 0.00064 -0.00037 -0.00031 D2 -1.90631 -0.00001 -0.00093 0.00050 -0.00043 -1.90675 D3 1.93032 0.00001 -0.00063 0.00076 0.00013 1.93045 D4 -1.90664 0.00000 0.00107 -0.00071 0.00036 -1.90628 D5 -0.00006 0.00002 0.00102 -0.00064 0.00037 0.00031 D6 1.93241 -0.00004 -0.00028 -0.00079 -0.00107 1.93134 D7 -0.00006 0.00002 0.00102 -0.00064 0.00037 0.00031 D8 1.90761 -0.00002 0.00027 -0.00075 -0.00049 1.90713 D9 -1.93157 0.00002 0.00126 -0.00051 0.00074 -1.93083 D10 1.90552 0.00003 -0.00017 0.00080 0.00063 1.90614 D11 0.00006 -0.00002 -0.00101 0.00064 -0.00037 -0.00031 D12 -1.93094 0.00000 -0.00083 0.00064 -0.00019 -1.93112 Item Value Threshold Converged? Maximum Force 0.000056 0.000015 NO RMS Force 0.000023 0.000010 NO Maximum Displacement 0.002547 0.000060 NO RMS Displacement 0.000779 0.000040 NO Predicted change in Energy=-1.844847D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -3.613176 -1.547714 2.074552 2 17 0 -0.897408 -0.355660 -0.318079 3 17 0 -3.784993 1.399765 -0.334568 4 35 0 -3.999362 -2.220190 -1.861436 5 31 0 -1.422545 2.030067 -0.619539 6 31 0 -3.259623 -0.985626 -0.032406 7 17 0 -1.068654 2.593415 -2.726078 8 35 0 -0.683381 3.264194 1.209981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.810652 0.000000 3 Cl 3.810644 3.379339 0.000000 4 Br 4.011653 3.934531 3.934634 0.000000 5 Ga 4.985731 2.461369 2.461636 5.123180 0.000000 6 Ga 2.209121 2.461407 2.461179 2.327383 3.579662 7 Cl 6.831514 3.811145 3.810855 5.701530 2.209096 8 Br 5.699617 3.934986 3.934682 7.106883 2.327354 6 7 8 6 Ga 0.000000 7 Cl 4.986556 0.000000 8 Br 5.122647 4.011351 0.000000 Stoichiometry Br2Cl4Ga2 Framework group C1[X(Br2Cl4Ga2)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.048352 -2.732965 -0.000055 2 17 0 -0.000297 0.000444 -1.689735 3 17 0 -0.000139 0.000327 1.689605 4 35 0 -3.396371 1.045421 0.000010 5 31 0 1.702912 0.551168 -0.000320 6 31 0 -1.702839 -0.551031 0.000162 7 17 0 2.049725 2.732870 0.000260 8 35 0 3.395852 -1.045871 0.000093 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5401721 0.1861882 0.1554729 Standard basis: SDD (6D, 10F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 214 primitive gaussians, 110 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 443.6551486239 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1711 NPrTT= 6659 LenC2= 1476 LenP2D= 4446. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 110 RedAO= T EigKep= 1.93D-02 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000045 -0.000004 0.000001 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=19629257. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -1871.95989280 A.U. after 8 cycles NFock= 8 Conv=0.49D-09 -V/T= 2.0141 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1711 NPrTT= 6659 LenC2= 1476 LenP2D= 4446. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000002237 -0.000002694 -0.000003883 2 17 0.000022965 0.000007935 -0.000001937 3 17 -0.000000888 0.000019580 -0.000002554 4 35 0.000000134 0.000002638 0.000001052 5 31 -0.000022450 -0.000005039 -0.000003430 6 31 -0.000003285 -0.000009867 0.000004946 7 17 0.000003235 -0.000005937 -0.000001481 8 35 0.000002526 -0.000006615 0.000007286 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022965 RMS 0.000008768 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018947 RMS 0.000008561 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 4 5 6 7 8 9 10 11 DE= -2.42D-07 DEPred=-1.84D-07 R= 1.31D+00 Trust test= 1.31D+00 RLast= 3.98D-03 DXMaxT set to 9.39D-01 ITU= 0 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00212 0.01693 0.04359 0.05831 0.07164 Eigenvalues --- 0.07631 0.10646 0.11081 0.11577 0.11672 Eigenvalues --- 0.12445 0.12657 0.12667 0.12773 0.12973 Eigenvalues --- 0.13537 0.17858 0.20724 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-7.23761674D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.44276 -0.85445 0.43958 -0.03025 0.00236 Iteration 1 RMS(Cart)= 0.00035675 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.17463 0.00000 -0.00001 -0.00003 -0.00004 4.17459 R2 4.65131 -0.00001 0.00019 -0.00008 0.00010 4.65142 R3 4.65139 0.00001 -0.00009 0.00007 -0.00002 4.65136 R4 4.65182 -0.00001 -0.00009 -0.00025 -0.00034 4.65147 R5 4.65095 0.00001 0.00032 0.00006 0.00039 4.65134 R6 4.39812 0.00000 0.00003 -0.00003 -0.00001 4.39811 R7 4.17459 0.00000 0.00001 0.00002 0.00002 4.17461 R8 4.39806 0.00000 0.00003 0.00000 0.00003 4.39809 A1 1.62836 -0.00001 -0.00010 -0.00001 -0.00011 1.62825 A2 1.62834 -0.00001 -0.00013 0.00003 -0.00010 1.62825 A3 1.51316 0.00002 0.00013 0.00004 0.00016 1.51332 A4 1.90688 -0.00001 -0.00016 -0.00005 -0.00021 1.90666 A5 1.92830 -0.00002 -0.00012 -0.00009 -0.00020 1.92809 A6 1.90650 0.00000 0.00005 0.00002 0.00007 1.90656 A7 1.92791 0.00000 0.00009 -0.00002 0.00008 1.92799 A8 2.16941 0.00001 0.00003 0.00008 0.00012 2.16952 A9 1.90647 0.00000 0.00014 0.00001 0.00015 1.90662 A10 1.90661 0.00000 0.00000 0.00002 0.00002 1.90663 A11 2.16965 0.00000 -0.00001 0.00002 0.00002 2.16966 A12 1.51332 0.00001 0.00010 -0.00006 0.00004 1.51336 A13 1.92793 0.00000 -0.00001 -0.00001 -0.00002 1.92791 A14 1.92814 0.00000 -0.00019 -0.00001 -0.00020 1.92794 D1 -0.00031 0.00000 -0.00003 0.00021 0.00018 -0.00012 D2 -1.90675 -0.00001 -0.00012 0.00019 0.00007 -1.90668 D3 1.93045 0.00001 0.00011 0.00020 0.00031 1.93076 D4 -1.90628 0.00000 -0.00001 -0.00022 -0.00023 -1.90651 D5 0.00031 0.00000 0.00003 -0.00021 -0.00018 0.00012 D6 1.93134 0.00000 -0.00014 -0.00025 -0.00039 1.93095 D7 0.00031 0.00000 0.00003 -0.00021 -0.00018 0.00012 D8 1.90713 -0.00001 -0.00009 -0.00026 -0.00035 1.90678 D9 -1.93083 0.00001 0.00010 -0.00013 -0.00003 -1.93086 D10 1.90614 0.00001 0.00016 0.00021 0.00036 1.90651 D11 -0.00031 0.00000 -0.00003 0.00021 0.00018 -0.00012 D12 -1.93112 0.00000 -0.00004 0.00025 0.00020 -1.93092 Item Value Threshold Converged? Maximum Force 0.000019 0.000015 NO RMS Force 0.000009 0.000010 YES Maximum Displacement 0.001035 0.000060 NO RMS Displacement 0.000357 0.000040 NO Predicted change in Energy=-1.154977D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -3.613379 -1.548040 2.074487 2 17 0 -0.897261 -0.355539 -0.317811 3 17 0 -3.785060 1.399934 -0.334321 4 35 0 -3.999132 -2.219711 -1.861676 5 31 0 -1.422800 2.030122 -0.619541 6 31 0 -3.259450 -0.985632 -0.032301 7 17 0 -1.068835 2.592867 -2.726241 8 35 0 -0.683226 3.264251 1.209831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.810833 0.000000 3 Cl 3.810824 3.379547 0.000000 4 Br 4.011649 3.934496 3.934522 0.000000 5 Ga 4.985947 2.461425 2.461454 5.122642 0.000000 6 Ga 2.209100 2.461396 2.461383 2.327379 3.579512 7 Cl 6.831457 3.810915 3.810806 5.700440 2.209108 8 Br 5.700137 3.934766 3.934648 7.106562 2.327369 6 7 8 6 Ga 0.000000 7 Cl 4.986157 0.000000 8 Br 5.122629 4.011498 0.000000 Stoichiometry Br2Cl4Ga2 Framework group C1[X(Br2Cl4Ga2)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.048764 -2.733018 0.000010 2 17 0 -0.000127 0.000125 -1.689802 3 17 0 -0.000054 0.000106 1.689746 4 35 0 -3.395950 1.045662 0.000021 5 31 0 1.702766 0.551139 -0.000083 6 31 0 -1.702788 -0.551178 0.000015 7 17 0 2.049059 2.732936 0.000066 8 35 0 3.395915 -1.045700 0.000030 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5401331 0.1862053 0.1554840 Standard basis: SDD (6D, 10F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 214 primitive gaussians, 110 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 443.6542773941 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1711 NPrTT= 6659 LenC2= 1476 LenP2D= 4446. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 110 RedAO= T EigKep= 1.93D-02 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000006 0.000002 -0.000001 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=19629257. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -1871.95989282 A.U. after 7 cycles NFock= 7 Conv=0.81D-09 -V/T= 2.0141 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1711 NPrTT= 6659 LenC2= 1476 LenP2D= 4446. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000000591 -0.000001388 -0.000000987 2 17 0.000007141 0.000004045 0.000001778 3 17 0.000000122 0.000004170 0.000001976 4 35 -0.000000045 0.000000026 0.000000501 5 31 -0.000005340 -0.000000477 -0.000004785 6 31 -0.000002515 -0.000000911 -0.000003398 7 17 0.000001314 -0.000001614 0.000001395 8 35 -0.000000086 -0.000003850 0.000003521 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007141 RMS 0.000002881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008176 RMS 0.000002966 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 4 5 6 7 8 9 10 11 12 DE= -1.89D-08 DEPred=-1.15D-08 R= 1.63D+00 Trust test= 1.63D+00 RLast= 1.12D-03 DXMaxT set to 9.39D-01 ITU= 0 0 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00202 0.01739 0.04680 0.05449 0.06769 Eigenvalues --- 0.07689 0.08969 0.10850 0.11188 0.11649 Eigenvalues --- 0.12303 0.12494 0.12665 0.12681 0.12946 Eigenvalues --- 0.13604 0.16832 0.19724 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-9.47463384D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.48595 -0.55285 0.06554 0.00618 -0.00481 Iteration 1 RMS(Cart)= 0.00017819 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.17459 0.00000 -0.00001 0.00001 -0.00001 4.17459 R2 4.65142 0.00000 -0.00004 0.00000 -0.00004 4.65138 R3 4.65136 0.00000 0.00006 0.00000 0.00006 4.65143 R4 4.65147 0.00000 -0.00011 0.00004 -0.00007 4.65140 R5 4.65134 0.00000 0.00008 -0.00001 0.00007 4.65141 R6 4.39811 0.00000 -0.00001 0.00000 -0.00001 4.39810 R7 4.17461 0.00000 0.00001 -0.00001 0.00000 4.17460 R8 4.39809 0.00000 0.00002 -0.00001 0.00001 4.39810 A1 1.62825 0.00000 -0.00004 0.00000 -0.00004 1.62821 A2 1.62825 0.00000 -0.00003 0.00000 -0.00003 1.62821 A3 1.51332 0.00001 0.00007 -0.00001 0.00006 1.51339 A4 1.90666 0.00000 -0.00005 0.00000 -0.00005 1.90661 A5 1.92809 -0.00001 -0.00007 -0.00002 -0.00010 1.92800 A6 1.90656 0.00000 0.00004 0.00000 0.00004 1.90661 A7 1.92799 0.00000 0.00001 -0.00002 -0.00001 1.92799 A8 2.16952 0.00001 0.00002 0.00003 0.00005 2.16957 A9 1.90662 0.00000 0.00001 -0.00001 0.00001 1.90663 A10 1.90663 0.00000 0.00000 0.00000 0.00001 1.90663 A11 2.16966 0.00000 -0.00002 0.00000 -0.00002 2.16965 A12 1.51336 0.00000 0.00001 0.00000 0.00001 1.51337 A13 1.92791 0.00000 0.00001 0.00000 0.00001 1.92792 A14 1.92794 0.00000 -0.00001 0.00000 -0.00001 1.92793 D1 -0.00012 0.00000 0.00016 0.00000 0.00016 0.00004 D2 -1.90668 0.00000 0.00010 0.00000 0.00010 -1.90658 D3 1.93076 0.00000 0.00019 -0.00002 0.00017 1.93093 D4 -1.90651 0.00000 -0.00017 0.00000 -0.00017 -1.90668 D5 0.00012 0.00000 -0.00016 0.00000 -0.00016 -0.00004 D6 1.93095 0.00000 -0.00017 0.00000 -0.00016 1.93079 D7 0.00012 0.00000 -0.00016 0.00000 -0.00016 -0.00004 D8 1.90678 0.00000 -0.00019 0.00000 -0.00019 1.90659 D9 -1.93086 0.00001 -0.00011 0.00003 -0.00008 -1.93094 D10 1.90651 0.00000 0.00018 0.00000 0.00018 1.90668 D11 -0.00012 0.00000 0.00016 0.00000 0.00016 0.00004 D12 -1.93092 0.00000 0.00015 0.00000 0.00015 -1.93078 Item Value Threshold Converged? Maximum Force 0.000008 0.000015 YES RMS Force 0.000003 0.000010 YES Maximum Displacement 0.000478 0.000060 NO RMS Displacement 0.000178 0.000040 NO Predicted change in Energy=-1.748510D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -3.613473 -1.548221 2.074421 2 17 0 -0.897197 -0.355450 -0.317624 3 17 0 -3.785086 1.400010 -0.334134 4 35 0 -3.999017 -2.219531 -1.861797 5 31 0 -1.422875 2.030132 -0.619555 6 31 0 -3.259426 -0.985605 -0.032289 7 17 0 -1.068929 2.592614 -2.726326 8 35 0 -0.683140 3.264301 1.209731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.810870 0.000000 3 Cl 3.810860 3.379617 0.000000 4 Br 4.011622 3.934534 3.934540 0.000000 5 Ga 4.986065 2.461402 2.461415 5.122433 0.000000 6 Ga 2.209097 2.461429 2.461420 2.327374 3.579451 7 Cl 6.831427 3.810829 3.810827 5.699962 2.209106 8 Br 5.700430 3.934619 3.934611 7.106458 2.327374 6 7 8 6 Ga 0.000000 7 Cl 4.985957 0.000000 8 Br 5.122651 4.011551 0.000000 Stoichiometry Br2Cl4Ga2 Framework group C1[X(Br2Cl4Ga2)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.048988 -2.733014 -0.000002 2 17 0 -0.000009 -0.000073 -1.689810 3 17 0 -0.000006 -0.000090 1.689808 4 35 0 -3.395786 1.045775 -0.000001 5 31 0 1.702709 0.551131 -0.000009 6 31 0 -1.702773 -0.551215 0.000004 7 17 0 2.048749 2.732966 0.000014 8 35 0 3.395966 -1.045598 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5401229 0.1862109 0.1554878 Standard basis: SDD (6D, 10F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 214 primitive gaussians, 110 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 443.6543436589 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1711 NPrTT= 6659 LenC2= 1476 LenP2D= 4446. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 110 RedAO= T EigKep= 1.93D-02 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000002 -0.000001 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=19629257. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -1871.95989282 A.U. after 7 cycles NFock= 7 Conv=0.42D-09 -V/T= 2.0141 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1711 NPrTT= 6659 LenC2= 1476 LenP2D= 4446. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000000343 -0.000000725 -0.000000654 2 17 -0.000000192 -0.000000457 0.000001365 3 17 0.000000082 -0.000000268 0.000001145 4 35 -0.000000012 0.000000038 -0.000000735 5 31 0.000000669 0.000002348 -0.000002083 6 31 0.000000430 0.000000618 -0.000002242 7 17 0.000000238 0.000000154 0.000000998 8 35 -0.000000872 -0.000001707 0.000002206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002348 RMS 0.000001130 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002368 RMS 0.000000898 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 DE= -1.99D-09 DEPred=-1.75D-09 R= 1.14D+00 Trust test= 1.14D+00 RLast= 5.78D-04 DXMaxT set to 9.39D-01 ITU= 0 0 0 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00206 0.01677 0.04361 0.05349 0.06771 Eigenvalues --- 0.07638 0.08527 0.10762 0.11159 0.11653 Eigenvalues --- 0.12126 0.12460 0.12664 0.12671 0.12919 Eigenvalues --- 0.13879 0.15397 0.19642 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-7.42774532D-11. DidBck=F Rises=F RFO-DIIS coefs: 1.39954 -0.56199 0.18675 -0.02976 0.00547 Iteration 1 RMS(Cart)= 0.00002683 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.17459 0.00000 0.00000 0.00000 0.00000 4.17459 R2 4.65138 0.00000 0.00000 0.00001 0.00001 4.65138 R3 4.65143 0.00000 0.00000 0.00000 0.00000 4.65143 R4 4.65140 0.00000 0.00001 -0.00001 0.00000 4.65140 R5 4.65141 0.00000 0.00000 0.00000 0.00000 4.65141 R6 4.39810 0.00000 0.00000 0.00000 0.00000 4.39810 R7 4.17460 0.00000 -0.00001 0.00000 0.00000 4.17460 R8 4.39810 0.00000 0.00000 0.00000 0.00000 4.39810 A1 1.62821 0.00000 0.00000 0.00000 0.00000 1.62821 A2 1.62821 0.00000 0.00000 0.00000 0.00000 1.62821 A3 1.51339 0.00000 0.00000 0.00000 0.00000 1.51339 A4 1.90661 0.00000 0.00000 0.00000 0.00000 1.90661 A5 1.92800 0.00000 -0.00001 -0.00001 -0.00003 1.92797 A6 1.90661 0.00000 0.00001 0.00000 0.00001 1.90661 A7 1.92799 0.00000 0.00000 -0.00001 -0.00001 1.92797 A8 2.16957 0.00000 0.00001 0.00001 0.00002 2.16960 A9 1.90663 0.00000 0.00000 0.00000 -0.00001 1.90663 A10 1.90663 0.00000 0.00000 0.00000 0.00000 1.90663 A11 2.16965 0.00000 0.00000 0.00000 -0.00001 2.16964 A12 1.51337 0.00000 0.00000 0.00000 0.00000 1.51338 A13 1.92792 0.00000 0.00000 0.00001 0.00001 1.92793 A14 1.92793 0.00000 0.00000 0.00000 0.00001 1.92794 D1 0.00004 0.00000 0.00002 -0.00003 0.00000 0.00003 D2 -1.90658 0.00000 0.00002 -0.00003 -0.00001 -1.90660 D3 1.93093 0.00000 0.00002 -0.00004 -0.00002 1.93091 D4 -1.90668 0.00000 -0.00002 0.00003 0.00001 -1.90667 D5 -0.00004 0.00000 -0.00002 0.00003 0.00000 -0.00003 D6 1.93079 0.00000 -0.00002 0.00003 0.00001 1.93080 D7 -0.00004 0.00000 -0.00002 0.00003 0.00000 -0.00003 D8 1.90659 0.00000 -0.00003 0.00003 0.00000 1.90659 D9 -1.93094 0.00000 -0.00001 0.00004 0.00003 -1.93091 D10 1.90668 0.00000 0.00002 -0.00003 -0.00001 1.90667 D11 0.00004 0.00000 0.00002 -0.00003 0.00000 0.00003 D12 -1.93078 0.00000 0.00002 -0.00003 -0.00002 -1.93079 Item Value Threshold Converged? Maximum Force 0.000002 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000085 0.000060 NO RMS Displacement 0.000027 0.000040 YES Predicted change in Energy=-9.749783D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -3.613453 -1.548195 2.074424 2 17 0 -0.897196 -0.355443 -0.317638 3 17 0 -3.785088 1.400014 -0.334149 4 35 0 -3.999030 -2.219552 -1.861777 5 31 0 -1.422879 2.030142 -0.619568 6 31 0 -3.259422 -0.985598 -0.032294 7 17 0 -1.068913 2.592628 -2.726333 8 35 0 -0.683162 3.264256 1.209762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.810861 0.000000 3 Cl 3.810855 3.379619 0.000000 4 Br 4.011617 3.934545 3.934549 0.000000 5 Ga 4.986050 2.461406 2.461413 5.122454 0.000000 6 Ga 2.209098 2.461428 2.461420 2.327374 3.579450 7 Cl 6.831424 3.810830 3.810836 5.700010 2.209104 8 Br 5.700344 3.934588 3.934591 7.106440 2.327374 6 7 8 6 Ga 0.000000 7 Cl 4.985968 0.000000 8 Br 5.122605 4.011574 0.000000 Stoichiometry Br2Cl4Ga2 Framework group C1[X(Br2Cl4Ga2)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.048947 -2.733011 -0.000003 2 17 0 0.000001 -0.000057 -1.689808 3 17 0 -0.000002 -0.000069 1.689811 4 35 0 -3.395803 1.045752 -0.000003 5 31 0 1.702717 0.551151 0.000000 6 31 0 -1.702760 -0.551206 0.000004 7 17 0 2.048770 2.732982 0.000005 8 35 0 3.395928 -1.045628 -0.000003 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5401204 0.1862119 0.1554883 Standard basis: SDD (6D, 10F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 214 primitive gaussians, 110 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 443.6545285825 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1711 NPrTT= 6659 LenC2= 1476 LenP2D= 4446. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 110 RedAO= T EigKep= 1.93D-02 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=19629257. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -1871.95989282 A.U. after 5 cycles NFock= 5 Conv=0.86D-09 -V/T= 2.0141 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1711 NPrTT= 6659 LenC2= 1476 LenP2D= 4446. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000000435 -0.000000727 -0.000000687 2 17 -0.000000532 -0.000000600 0.000000823 3 17 -0.000000200 -0.000000243 0.000000636 4 35 0.000000038 0.000000176 -0.000000967 5 31 0.000000939 0.000001566 -0.000000969 6 31 0.000000707 0.000000431 -0.000001581 7 17 0.000000197 0.000000470 0.000000972 8 35 -0.000000715 -0.000001072 0.000001772 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001772 RMS 0.000000853 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001332 RMS 0.000000526 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 DE= -1.57D-10 DEPred=-9.75D-11 R= 1.61D+00 Trust test= 1.61D+00 RLast= 6.52D-05 DXMaxT set to 9.39D-01 ITU= 0 0 0 0 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00193 0.01663 0.03896 0.04909 0.05952 Eigenvalues --- 0.07184 0.07570 0.09444 0.10973 0.11232 Eigenvalues --- 0.11683 0.12391 0.12621 0.12667 0.12768 Eigenvalues --- 0.12944 0.13985 0.19682 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-4.24736843D-11. DidBck=F Rises=F RFO-DIIS coefs: 2.57695 -1.70599 0.12544 0.00619 -0.00258 Iteration 1 RMS(Cart)= 0.00006373 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.17459 0.00000 0.00000 0.00000 0.00000 4.17459 R2 4.65138 0.00000 0.00002 0.00000 0.00002 4.65141 R3 4.65143 0.00000 -0.00002 0.00000 -0.00002 4.65141 R4 4.65140 0.00000 0.00000 0.00001 0.00001 4.65140 R5 4.65141 0.00000 -0.00001 0.00000 -0.00001 4.65140 R6 4.39810 0.00000 0.00000 0.00000 0.00000 4.39810 R7 4.17460 0.00000 -0.00001 0.00000 -0.00001 4.17459 R8 4.39810 0.00000 0.00000 0.00000 0.00000 4.39810 A1 1.62821 0.00000 0.00000 0.00000 0.00000 1.62821 A2 1.62821 0.00000 0.00000 0.00000 0.00000 1.62821 A3 1.51339 0.00000 -0.00001 0.00000 -0.00001 1.51338 A4 1.90661 0.00000 0.00000 0.00000 0.00001 1.90662 A5 1.92797 0.00000 -0.00003 0.00000 -0.00003 1.92794 A6 1.90661 0.00000 0.00001 0.00000 0.00001 1.90662 A7 1.92797 0.00000 -0.00002 0.00000 -0.00002 1.92795 A8 2.16960 0.00000 0.00003 0.00000 0.00003 2.16963 A9 1.90663 0.00000 -0.00001 0.00000 -0.00001 1.90662 A10 1.90663 0.00000 -0.00001 0.00000 -0.00001 1.90662 A11 2.16964 0.00000 -0.00001 0.00000 -0.00001 2.16963 A12 1.51338 0.00000 0.00000 0.00000 0.00000 1.51338 A13 1.92793 0.00000 0.00001 0.00000 0.00002 1.92794 A14 1.92794 0.00000 0.00001 0.00000 0.00001 1.92795 D1 0.00003 0.00000 -0.00003 0.00000 -0.00003 0.00000 D2 -1.90660 0.00000 -0.00004 0.00000 -0.00004 -1.90663 D3 1.93091 0.00000 -0.00006 0.00000 -0.00006 1.93085 D4 -1.90667 0.00000 0.00004 0.00000 0.00004 -1.90663 D5 -0.00003 0.00000 0.00003 0.00000 0.00003 0.00000 D6 1.93080 0.00000 0.00004 0.00000 0.00004 1.93084 D7 -0.00003 0.00000 0.00003 0.00000 0.00003 0.00000 D8 1.90659 0.00000 0.00003 0.00000 0.00004 1.90663 D9 -1.93091 0.00000 0.00006 0.00000 0.00007 -1.93084 D10 1.90667 0.00000 -0.00004 0.00000 -0.00004 1.90663 D11 0.00003 0.00000 -0.00003 0.00000 -0.00003 0.00000 D12 -1.93079 0.00000 -0.00004 -0.00001 -0.00005 -1.93084 Item Value Threshold Converged? Maximum Force 0.000001 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000152 0.000060 NO RMS Displacement 0.000064 0.000040 NO Predicted change in Energy=-1.101522D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -3.613408 -1.548125 2.074439 2 17 0 -0.897199 -0.355448 -0.317687 3 17 0 -3.785090 1.400010 -0.334203 4 35 0 -3.999069 -2.219610 -1.861725 5 31 0 -1.422876 2.030154 -0.619588 6 31 0 -3.259414 -0.985591 -0.032305 7 17 0 -1.068876 2.592686 -2.726331 8 35 0 -0.683211 3.264175 1.209826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.810844 0.000000 3 Cl 3.810844 3.379618 0.000000 4 Br 4.011610 3.934558 3.934560 0.000000 5 Ga 4.986009 2.461418 2.461417 5.122515 0.000000 6 Ga 2.209100 2.461419 2.461417 2.327374 3.579454 7 Cl 6.831423 3.810844 3.810848 5.700155 2.209100 8 Br 5.700161 3.934560 3.934563 7.106423 2.327374 6 7 8 6 Ga 0.000000 7 Cl 4.986010 0.000000 8 Br 5.122521 4.011604 0.000000 Stoichiometry Br2Cl4Ga2 Framework group C1[X(Br2Cl4Ga2)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.048847 -2.733005 -0.000002 2 17 0 0.000000 -0.000001 -1.689808 3 17 0 -0.000002 -0.000004 1.689810 4 35 0 -3.395854 1.045696 -0.000002 5 31 0 1.702737 0.551184 0.000003 6 31 0 -1.702740 -0.551187 0.000002 7 17 0 2.048847 2.733003 -0.000001 8 35 0 3.395857 -1.045691 -0.000002 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5401174 0.1862129 0.1554888 Standard basis: SDD (6D, 10F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 214 primitive gaussians, 110 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 443.6546867309 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1711 NPrTT= 6659 LenC2= 1476 LenP2D= 4446. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 110 RedAO= T EigKep= 1.93D-02 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=19629257. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -1871.95989282 A.U. after 6 cycles NFock= 6 Conv=0.39D-09 -V/T= 2.0141 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1711 NPrTT= 6659 LenC2= 1476 LenP2D= 4446. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000000507 -0.000000766 -0.000000906 2 17 -0.000000117 0.000000030 0.000000013 3 17 -0.000000055 0.000000145 -0.000000032 4 35 0.000000219 0.000000440 -0.000001091 5 31 0.000000244 -0.000000028 0.000000699 6 31 0.000000219 -0.000000128 -0.000000671 7 17 0.000000355 0.000000751 0.000000814 8 35 -0.000000358 -0.000000444 0.000001174 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001174 RMS 0.000000550 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000165 RMS 0.000000081 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 15 DE= -7.75D-11 DEPred=-1.10D-10 R= 7.04D-01 Trust test= 7.04D-01 RLast= 1.62D-04 DXMaxT set to 9.39D-01 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00179 0.01674 0.03820 0.04842 0.05871 Eigenvalues --- 0.06830 0.07586 0.08965 0.10912 0.11210 Eigenvalues --- 0.11684 0.12341 0.12576 0.12668 0.12710 Eigenvalues --- 0.12938 0.14053 0.19674 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-6.19296456D-13. DidBck=F Rises=F RFO-DIIS coefs: 1.20181 -0.48824 0.30613 -0.01995 0.00025 Iteration 1 RMS(Cart)= 0.00000313 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.17459 0.00000 0.00000 0.00000 0.00000 4.17459 R2 4.65141 0.00000 0.00000 0.00000 0.00000 4.65141 R3 4.65141 0.00000 0.00000 0.00000 0.00000 4.65141 R4 4.65140 0.00000 0.00000 0.00000 0.00000 4.65140 R5 4.65140 0.00000 0.00000 0.00000 0.00000 4.65140 R6 4.39810 0.00000 0.00000 0.00000 0.00000 4.39810 R7 4.17459 0.00000 0.00000 0.00000 0.00000 4.17459 R8 4.39810 0.00000 0.00000 0.00000 0.00000 4.39810 A1 1.62821 0.00000 0.00000 0.00000 0.00000 1.62821 A2 1.62821 0.00000 0.00000 0.00000 0.00000 1.62821 A3 1.51338 0.00000 0.00000 0.00000 0.00000 1.51338 A4 1.90662 0.00000 0.00000 0.00000 0.00000 1.90662 A5 1.92794 0.00000 0.00000 0.00000 0.00000 1.92795 A6 1.90662 0.00000 0.00000 0.00000 0.00000 1.90662 A7 1.92795 0.00000 0.00000 0.00000 0.00000 1.92795 A8 2.16963 0.00000 0.00000 0.00000 0.00000 2.16963 A9 1.90662 0.00000 0.00000 0.00000 0.00000 1.90662 A10 1.90662 0.00000 0.00000 0.00000 0.00000 1.90662 A11 2.16963 0.00000 0.00000 0.00000 0.00000 2.16963 A12 1.51338 0.00000 0.00000 0.00000 0.00000 1.51338 A13 1.92794 0.00000 0.00000 0.00000 0.00000 1.92794 A14 1.92795 0.00000 0.00000 0.00000 0.00000 1.92795 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -1.90663 0.00000 0.00000 0.00000 0.00000 -1.90663 D3 1.93085 0.00000 0.00000 0.00000 0.00000 1.93084 D4 -1.90663 0.00000 0.00000 0.00000 0.00000 -1.90663 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 1.93084 0.00000 0.00000 0.00000 0.00000 1.93085 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 1.90663 0.00000 0.00000 0.00000 0.00000 1.90663 D9 -1.93084 0.00000 0.00000 0.00000 0.00000 -1.93084 D10 1.90663 0.00000 0.00000 0.00000 0.00000 1.90663 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -1.93084 0.00000 0.00000 0.00000 0.00000 -1.93084 Item Value Threshold Converged? Maximum Force 0.000000 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000006 0.000060 YES RMS Displacement 0.000003 0.000040 YES Predicted change in Energy=-9.130843D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,6) 2.2091 -DE/DX = 0.0 ! ! R2 R(2,5) 2.4614 -DE/DX = 0.0 ! ! R3 R(2,6) 2.4614 -DE/DX = 0.0 ! ! R4 R(3,5) 2.4614 -DE/DX = 0.0 ! ! R5 R(3,6) 2.4614 -DE/DX = 0.0 ! ! R6 R(4,6) 2.3274 -DE/DX = 0.0 ! ! R7 R(5,7) 2.2091 -DE/DX = 0.0 ! ! R8 R(5,8) 2.3274 -DE/DX = 0.0 ! ! A1 A(5,2,6) 93.2897 -DE/DX = 0.0 ! ! A2 A(5,3,6) 93.2897 -DE/DX = 0.0 ! ! A3 A(2,5,3) 86.7103 -DE/DX = 0.0 ! ! A4 A(2,5,7) 109.2412 -DE/DX = 0.0 ! ! A5 A(2,5,8) 110.4631 -DE/DX = 0.0 ! ! A6 A(3,5,7) 109.2415 -DE/DX = 0.0 ! ! A7 A(3,5,8) 110.4633 -DE/DX = 0.0 ! ! A8 A(7,5,8) 124.3104 -DE/DX = 0.0 ! ! A9 A(1,6,2) 109.2412 -DE/DX = 0.0 ! ! A10 A(1,6,3) 109.2413 -DE/DX = 0.0 ! ! A11 A(1,6,4) 124.3107 -DE/DX = 0.0 ! ! A12 A(2,6,3) 86.7103 -DE/DX = 0.0 ! ! A13 A(2,6,4) 110.463 -DE/DX = 0.0 ! ! A14 A(3,6,4) 110.4632 -DE/DX = 0.0 ! ! D1 D(6,2,5,3) 0.0001 -DE/DX = 0.0 ! ! D2 D(6,2,5,7) -109.2421 -DE/DX = 0.0 ! ! D3 D(6,2,5,8) 110.6294 -DE/DX = 0.0 ! ! D4 D(5,2,6,1) -109.242 -DE/DX = 0.0 ! ! D5 D(5,2,6,3) -0.0001 -DE/DX = 0.0 ! ! D6 D(5,2,6,4) 110.6292 -DE/DX = 0.0 ! ! D7 D(6,3,5,2) -0.0001 -DE/DX = 0.0 ! ! D8 D(6,3,5,7) 109.2419 -DE/DX = 0.0 ! ! D9 D(6,3,5,8) -110.6293 -DE/DX = 0.0 ! ! D10 D(5,3,6,1) 109.2419 -DE/DX = 0.0 ! ! D11 D(5,3,6,2) 0.0001 -DE/DX = 0.0 ! ! D12 D(5,3,6,4) -110.629 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -3.613408 -1.548125 2.074439 2 17 0 -0.897199 -0.355448 -0.317687 3 17 0 -3.785090 1.400010 -0.334203 4 35 0 -3.999069 -2.219610 -1.861725 5 31 0 -1.422876 2.030154 -0.619588 6 31 0 -3.259414 -0.985591 -0.032305 7 17 0 -1.068876 2.592686 -2.726331 8 35 0 -0.683211 3.264175 1.209826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.810844 0.000000 3 Cl 3.810844 3.379618 0.000000 4 Br 4.011610 3.934558 3.934560 0.000000 5 Ga 4.986009 2.461418 2.461417 5.122515 0.000000 6 Ga 2.209100 2.461419 2.461417 2.327374 3.579454 7 Cl 6.831423 3.810844 3.810848 5.700155 2.209100 8 Br 5.700161 3.934560 3.934563 7.106423 2.327374 6 7 8 6 Ga 0.000000 7 Cl 4.986010 0.000000 8 Br 5.122521 4.011604 0.000000 Stoichiometry Br2Cl4Ga2 Framework group C1[X(Br2Cl4Ga2)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.048847 -2.733005 -0.000002 2 17 0 0.000000 -0.000001 -1.689808 3 17 0 -0.000002 -0.000004 1.689810 4 35 0 -3.395854 1.045696 -0.000002 5 31 0 1.702737 0.551184 0.000003 6 31 0 -1.702740 -0.551187 0.000002 7 17 0 2.048847 2.733003 -0.000001 8 35 0 3.395857 -1.045691 -0.000002 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5401174 0.1862129 0.1554888 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.63158-101.63158-101.59310-101.59310 -9.52950 Alpha occ. eigenvalues -- -9.52948 -9.49065 -9.49064 -7.28791 -7.28791 Alpha occ. eigenvalues -- -7.28594 -7.28593 -7.28133 -7.28132 -7.25192 Alpha occ. eigenvalues -- -7.25192 -7.24342 -7.24342 -7.24323 -7.24323 Alpha occ. eigenvalues -- -0.89620 -0.87416 -0.84722 -0.84451 -0.83183 Alpha occ. eigenvalues -- -0.83128 -0.52703 -0.50753 -0.44287 -0.43227 Alpha occ. eigenvalues -- -0.42329 -0.41029 -0.40109 -0.39167 -0.38455 Alpha occ. eigenvalues -- -0.37458 -0.35695 -0.35220 -0.35030 -0.35022 Alpha occ. eigenvalues -- -0.33664 -0.33335 -0.33320 -0.33213 Alpha virt. eigenvalues -- -0.14517 -0.13159 -0.06333 -0.00712 -0.00637 Alpha virt. eigenvalues -- -0.00573 0.01051 0.02169 0.05097 0.05139 Alpha virt. eigenvalues -- 0.05305 0.05516 0.06432 0.07124 0.17728 Alpha virt. eigenvalues -- 0.20466 0.22865 0.24523 0.24686 0.28883 Alpha virt. eigenvalues -- 0.44314 0.45332 0.45570 0.45703 0.46431 Alpha virt. eigenvalues -- 0.49769 0.62446 0.62785 0.63153 0.63245 Alpha virt. eigenvalues -- 0.68296 0.69873 0.70452 0.71849 0.75349 Alpha virt. eigenvalues -- 0.76377 0.77467 0.79739 0.81239 0.85986 Alpha virt. eigenvalues -- 0.92444 0.96917 5.79300 5.89103 5.89710 Alpha virt. eigenvalues -- 5.93162 5.94190 5.94533 5.95953 5.97023 Alpha virt. eigenvalues -- 5.98309 5.98967 6.01352 6.01530 6.48906 Alpha virt. eigenvalues -- 6.52031 8.62141 8.69814 8.75597 8.77642 Alpha virt. eigenvalues -- 11.01404 18.66336 218.27331 218.32574 218.34747 Alpha virt. eigenvalues -- 218.47180 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cl 16.944556 -0.010924 -0.010924 -0.013114 -0.003539 0.331084 2 Cl -0.010924 17.102115 -0.034279 -0.011742 0.131572 0.131572 3 Cl -0.010924 -0.034279 17.102114 -0.011742 0.131571 0.131572 4 Br -0.013114 -0.011742 -0.011742 6.915395 -0.003678 0.295205 5 Ga -0.003539 0.131572 0.131571 -0.003678 1.485178 -0.063456 6 Ga 0.331084 0.131572 0.131572 0.295205 -0.063456 1.485178 7 Cl 0.000000 -0.010924 -0.010924 0.001546 0.331084 -0.003539 8 Br 0.001546 -0.011742 -0.011741 -0.000140 0.295205 -0.003678 7 8 1 Cl 0.000000 0.001546 2 Cl -0.010924 -0.011742 3 Cl -0.010924 -0.011741 4 Br 0.001546 -0.000140 5 Ga 0.331084 0.295205 6 Ga -0.003539 -0.003678 7 Cl 16.944557 -0.013114 8 Br -0.013114 6.915395 Mulliken charges: 1 1 Cl -0.238685 2 Cl -0.285649 3 Cl -0.285648 4 Br -0.171730 5 Ga 0.696064 6 Ga 0.696064 7 Cl -0.238685 8 Br -0.171731 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl -0.238685 2 Cl -0.285649 3 Cl -0.285648 4 Br -0.171730 5 Ga 0.696064 6 Ga 0.696064 7 Cl -0.238685 8 Br -0.171731 Electronic spatial extent (au): = 2709.4376 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -109.8382 YY= -115.6931 ZZ= -105.7953 XY= -2.0884 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.6040 YY= -5.2509 ZZ= 4.6469 XY= -2.0884 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0002 YYY= 0.0001 ZZZ= 0.0001 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0001 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3340.8558 YYYY= -1584.1095 ZZZZ= -590.9523 XXXY= -200.7796 XXXZ= 0.0000 YYYX= -235.6062 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -830.7386 XXZZ= -629.6747 YYZZ= -353.5172 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -47.9699 N-N= 4.436546867309D+02 E-N=-5.320928022689D+03 KE= 1.845924097447D+03 1\1\GINC-CX1-29-9-4\FOpt\RB3LYP\SDD\Br2Cl4Ga2\SCAN-USER-1\30-Jan-2014\ 0\\# opt=tight b3lyp/sdd geom=connectivity int=ultrafine scf=conver=9\ \Title Card Required\\0,1\Cl,-3.6134077247,-1.5481250233,2.0744388061\ Cl,-0.8971994664,-0.355448227,-0.3176869884\Cl,-3.7850895178,1.4000104 966,-0.3342031677\Br,-3.9990690594,-2.2196099296,-1.861725197\Ga,-1.42 28764495,2.0301537081,-0.6195879854\Ga,-3.2594144053,-0.9855910655,-0. 0323048312\Cl,-1.0688757268,2.5926855863,-2.7263308768\Br,-0.683211060 2,3.2641751546,1.2098263505\\Version=ES64L-G09RevD.01\State=1-A\HF=-18 71.9598928\RMSD=3.875e-10\RMSF=5.499e-07\Dipole=-0.0000131,-0.0000014, 0.0000011\Quadrupole=2.4865383,0.8686359,-3.3551742,-1.5823696,1.13003 1,1.7949178\PG=C01 [X(Br2Cl4Ga2)]\\@ SATCHEL PAIGE'S GUIDE TO LONGEVITY 1. AVOID FRIED MEATS, WHICH ANGRY UP THE BLOOD. 2. IF YOUR STOMACH DISPUTES YOU, LIE DOWN AND PACIFY IT WITH COOL THOUGHTS. 3. KEEP THE JUICES FLOWING BY JANGLING AROUND GENTLY AS YOU MOVE. 4. GO VERY LIGHT ON THE VICES, SUCH AS CARRYING ON IN SOCIETY. THE SOCIAL RUMBLE AIN'T RESTFUL. 5. AVOID RUNNING AT ALL TIMES. 6. DON'T LOOK BACK. SOMETHING MAY BE GAINING ON YOU. Job cpu time: 0 days 0 hours 10 minutes 38.6 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 30 16:48:57 2014.