Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/86441/Gau-31908.inp" -scrdir="/home/scan-user-1/run/86441/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 31909. 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 26-Jan-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6343774.cx1b/rwf ------------------------------------------ # opt b3lyp/3-21g geom=connectivity nosymm ------------------------------------------ 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=5,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=5,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------- ECN_AlCl2Br_321G ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al -1.63934 0.18033 0. Cl -4.16393 1.81967 0. Cl -4.16393 -0.67148 0.04663 Br 1.2459 0.27901 0.02174 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.0102 estimate D2E/DX2 ! ! R2 R(1,3) 2.6648 estimate D2E/DX2 ! ! R3 R(1,4) 2.887 estimate D2E/DX2 ! ! A1 A(2,1,3) 51.6493 estimate D2E/DX2 ! ! A2 A(2,1,4) 145.0411 estimate D2E/DX2 ! ! A3 A(3,1,4) 163.2533 estimate D2E/DX2 ! ! D1 D(2,1,4,3) 174.4631 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.639344 0.180328 0.000000 2 17 0 -4.163934 1.819672 0.000000 3 17 0 -4.163934 -0.671483 0.046631 4 35 0 1.245902 0.279011 0.021742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Cl 3.010150 0.000000 3 Cl 2.664829 2.491592 0.000000 4 Br 2.887015 5.624983 5.492757 0.000000 Symmetry turned off by external request. Stoichiometry AlBrCl2 Framework group C1[X(AlBrCl2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6064693 0.4631299 0.4208328 Standard basis: 3-21G (6D, 7F) 62 basis functions, 138 primitive gaussians, 62 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 340.8141053511 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 62 RedAO= T EigKep= 4.77D-03 NBF= 62 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 62 ExpMin= 6.39D-02 ExpMax= 6.10D+03 ExpMxC= 6.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2820413. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 2 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 8 forward-backward iterations Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.000D+00 Problem detected with inexpensive integrals. Switching to full accuracy and repeating last cycle. SCF Done: E(RB3LYP) = -3718.88063173 A.U. after 24 cycles NFock= 24 Conv=0.64D-08 -V/T= 1.9993 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -479.53027-100.85292-100.84861 -62.08293 -55.76218 Alpha occ. eigenvalues -- -55.68637 -55.68338 -55.68335 -9.41751 -9.41167 Alpha occ. eigenvalues -- -8.59877 -7.19000 -7.18586 -7.18112 -7.17911 Alpha occ. eigenvalues -- -7.17471 -7.17323 -6.39016 -6.37957 -6.37943 Alpha occ. eigenvalues -- -4.21897 -2.76774 -2.76718 -2.76593 -2.48194 Alpha occ. eigenvalues -- -2.47919 -2.47908 -2.47088 -2.47088 -0.84997 Alpha occ. eigenvalues -- -0.78965 -0.73500 -0.43278 -0.40644 -0.36368 Alpha occ. eigenvalues -- -0.35256 -0.33697 -0.31935 -0.28111 -0.28070 Alpha occ. eigenvalues -- -0.25396 Alpha virt. eigenvalues -- -0.22447 -0.11679 -0.10234 -0.01336 0.14956 Alpha virt. eigenvalues -- 0.18672 0.18863 0.19420 0.50307 0.51670 Alpha virt. eigenvalues -- 0.54503 0.60898 0.61470 0.61632 0.63671 Alpha virt. eigenvalues -- 0.65131 0.67163 0.67886 0.72185 0.85683 Alpha virt. eigenvalues -- 23.82730 Condensed to atoms (all electrons): 1 2 3 4 1 Al 12.181847 0.087189 -0.094234 0.122056 2 Cl 0.087189 17.193732 -0.070163 -0.000095 3 Cl -0.094234 -0.070163 17.387091 0.000194 4 Br 0.122056 -0.000095 0.000194 35.147436 Mulliken charges: 1 1 Al 0.703142 2 Cl -0.210662 3 Cl -0.222888 4 Br -0.269591 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.703142 2 Cl -0.210662 3 Cl -0.222888 4 Br -0.269591 Electronic spatial extent (au): = 2805.5960 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5431 Y= -0.5862 Z= -0.0512 Tot= 0.8007 Quadrupole moment (field-independent basis, Debye-Ang): XX= -77.2401 YY= -57.9743 ZZ= -55.5697 XY= 1.3006 XZ= 0.1413 YZ= 0.0218 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.6454 YY= 5.6204 ZZ= 8.0250 XY= 1.3006 XZ= 0.1413 YZ= 0.0218 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 421.4262 YYY= -67.3752 ZZZ= -3.0673 XYY= 111.9464 XXY= -29.2894 XXZ= -1.7065 XZZ= 103.5072 YZZ= -22.2057 YYZ= -1.0780 XYZ= -0.1236 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3602.0065 YYYY= -364.7786 ZZZZ= -71.2377 XXXY= 200.8291 XXXZ= 9.3462 YYYX= 176.9424 YYYZ= 0.6200 ZZZX= 6.2041 ZZZY= 0.9340 XXYY= -625.3033 XXZZ= -541.1362 YYZZ= -75.7971 XXYZ= 0.8420 YYXZ= 2.3320 ZZXY= 59.3409 N-N= 3.408141053511D+02 E-N=-9.574268553860D+03 KE= 3.721524738064D+03 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.009345896 0.001437242 0.000264527 2 17 0.007236635 0.018466680 -0.000440940 3 17 0.010825564 -0.019243577 0.000317871 4 35 -0.027408095 -0.000660345 -0.000141458 ------------------------------------------------------------------- Cartesian Forces: Max 0.027408095 RMS 0.011980303 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.073212980 RMS 0.035523304 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.03654 R2 0.00000 0.06634 R3 0.00000 0.00000 0.03620 A1 0.00000 0.00000 0.00000 0.25000 A2 0.00000 0.00000 0.00000 0.00000 0.25000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.25000 D1 0.00000 0.00230 ITU= 0 Eigenvalues --- 0.00233 0.03620 0.03654 0.06634 0.25000 Eigenvalues --- 0.25000 RFO step: Lambda=-3.83732550D-02 EMin= 2.33413517D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.617 Iteration 1 RMS(Cart)= 0.23376296 RMS(Int)= 0.01378694 Iteration 2 RMS(Cart)= 0.01386590 RMS(Int)= 0.00000755 Iteration 3 RMS(Cart)= 0.00000596 RMS(Int)= 0.00000694 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000694 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.68836 0.00399 0.00000 0.03285 0.03285 5.72121 R2 5.03580 -0.00410 0.00000 -0.02415 -0.02415 5.01165 R3 5.45567 -0.02742 0.00000 -0.22689 -0.22689 5.22878 A1 0.90145 0.07321 0.00000 0.15673 0.15674 1.05819 A2 2.53144 -0.03739 0.00000 -0.07995 -0.07994 2.45151 A3 2.84931 -0.03593 0.00000 -0.07682 -0.07681 2.77250 D1 3.04496 0.00066 0.00000 0.00994 0.00994 3.05489 Item Value Threshold Converged? Maximum Force 0.073213 0.000450 NO RMS Force 0.035523 0.000300 NO Maximum Displacement 0.384481 0.001800 NO RMS Displacement 0.238619 0.001200 NO Predicted change in Energy=-1.810249D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.660269 0.179706 -0.001503 2 17 0 -4.072257 2.009530 -0.003461 3 17 0 -4.093034 -0.874942 0.050852 4 35 0 1.104248 0.293234 0.022485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Cl 3.027532 0.000000 3 Cl 2.652050 2.885058 0.000000 4 Br 2.766951 5.453673 5.327023 0.000000 Symmetry turned off by external request. Stoichiometry AlBrCl2 Framework group C1[X(AlBrCl2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 3.4437410 0.5038946 0.4395902 Standard basis: 3-21G (6D, 7F) 62 basis functions, 138 primitive gaussians, 62 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 339.5921744029 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 62 RedAO= T EigKep= 4.74D-03 NBF= 62 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.056261 0.008100 0.000713 Rot= 1.000000 0.000011 0.000045 -0.000390 Ang= 0.04 deg. ExpMin= 6.39D-02 ExpMax= 6.10D+03 ExpMxC= 6.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2820413. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -3718.90621812 A.U. after 22 cycles NFock= 22 Conv=0.64D-08 -V/T= 1.9994 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.029379519 0.006087435 0.001239622 2 17 0.028350548 0.007190458 -0.000580290 3 17 0.041096832 -0.011171267 -0.000299485 4 35 -0.040067861 -0.002106627 -0.000359847 ------------------------------------------------------------------- Cartesian Forces: Max 0.041096832 RMS 0.020779357 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.087978550 RMS 0.045781157 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.56D-02 DEPred=-1.81D-02 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0049D-01 Trust test= 1.41D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 -0.04168 R2 -0.10230 -0.06835 R3 -0.04376 -0.05976 0.00463 A1 0.04766 0.07370 0.05850 0.07790 A2 -0.01706 -0.02807 -0.02569 0.08295 0.20948 A3 -0.03059 -0.04560 -0.03280 0.08914 -0.04243 D1 0.00135 0.00178 0.00079 -0.00098 0.00037 A3 D1 A3 0.20329 D1 0.00060 0.00228 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.25249 0.00234 0.01312 0.05006 0.07511 Eigenvalues --- 0.24944 RFO step: Lambda=-2.85803893D-01 EMin=-2.52488899D-01 Skip linear search -- no minimum in search direction. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.491 Iteration 1 RMS(Cart)= 0.30986396 RMS(Int)= 0.04532082 Iteration 2 RMS(Cart)= 0.04744846 RMS(Int)= 0.00046778 Iteration 3 RMS(Cart)= 0.00076467 RMS(Int)= 0.00000397 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000396 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.72121 -0.01824 0.00000 -0.19967 -0.19967 5.52154 R2 5.01165 -0.03326 0.00000 -0.27014 -0.27014 4.74151 R3 5.22878 -0.04012 0.00000 -0.19559 -0.19559 5.03319 A1 1.05819 0.08798 0.00000 0.26228 0.26229 1.32048 A2 2.45151 -0.04285 0.00000 -0.12098 -0.12098 2.33053 A3 2.77250 -0.04522 0.00000 -0.14154 -0.14153 2.63096 D1 3.05489 0.00104 0.00000 0.00517 0.00517 3.06007 Item Value Threshold Converged? Maximum Force 0.087979 0.000450 NO RMS Force 0.045781 0.000300 NO Maximum Displacement 0.464729 0.001800 NO RMS Displacement 0.349590 0.001200 NO Predicted change in Energy=-8.535881D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.786338 0.194737 -0.005693 2 17 0 -3.887506 2.225115 -0.007493 3 17 0 -3.921967 -1.120866 0.056433 4 35 0 0.874499 0.308541 0.025125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Cl 2.921873 0.000000 3 Cl 2.509099 3.346769 0.000000 4 Br 2.663448 5.133323 5.005024 0.000000 Symmetry turned off by external request. Stoichiometry AlBrCl2 Framework group C1[X(AlBrCl2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5665839 0.5923138 0.4812768 Standard basis: 3-21G (6D, 7F) 62 basis functions, 138 primitive gaussians, 62 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 346.9755715258 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 62 RedAO= T EigKep= 4.71D-03 NBF= 62 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.083314 0.006322 0.002495 Rot= 1.000000 0.000021 0.000175 -0.000242 Ang= 0.03 deg. ExpMin= 6.39D-02 ExpMax= 6.10D+03 ExpMxC= 6.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2820413. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -3718.96252789 A.U. after 19 cycles NFock= 19 Conv=0.81D-08 -V/T= 1.9994 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.037843140 0.014932500 0.002116258 2 17 0.038705308 -0.018092050 -0.000434416 3 17 0.045196931 0.006776733 -0.001027564 4 35 -0.046059098 -0.003617184 -0.000654278 ------------------------------------------------------------------- Cartesian Forces: Max 0.046059098 RMS 0.025347367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.053860930 RMS 0.037648816 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -5.63D-02 DEPred=-8.54D-02 R= 6.60D-01 TightC=F SS= 1.41D+00 RLast= 5.05D-01 DXNew= 8.4853D-01 1.5137D+00 Trust test= 6.60D-01 RLast= 5.05D-01 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.11603 R2 0.01753 0.05125 R3 0.03053 0.01224 0.04810 A1 0.14277 0.07244 0.06326 0.32461 A2 -0.08008 -0.03638 -0.03383 -0.05697 0.28952 A3 -0.06295 -0.03621 -0.02954 -0.01792 0.01762 D1 -0.00039 -0.00007 -0.00031 -0.00067 0.00034 A3 D1 A3 0.25040 D1 0.00034 0.00231 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00121 0.00238 0.03459 0.05439 0.24759 Eigenvalues --- 0.49213 RFO step: Lambda=-1.14826798D-02 EMin= 1.20706532D-03 Quartic linear search produced a step of 0.97296. Iteration 1 RMS(Cart)= 0.34123211 RMS(Int)= 0.27037368 Iteration 2 RMS(Cart)= 0.24013584 RMS(Int)= 0.13794132 Iteration 3 RMS(Cart)= 0.11163542 RMS(Int)= 0.03485020 Iteration 4 RMS(Cart)= 0.03009258 RMS(Int)= 0.00003492 Iteration 5 RMS(Cart)= 0.00000119 RMS(Int)= 0.00003490 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003490 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.52154 -0.04041 -0.19427 -0.43969 -0.63396 4.88758 R2 4.74151 -0.04205 -0.26283 -0.21827 -0.48110 4.26041 R3 5.03319 -0.04618 -0.19030 -0.35618 -0.54648 4.48671 A1 1.32048 0.05386 0.25519 0.20607 0.46132 1.78180 A2 2.33053 -0.02283 -0.11771 -0.07761 -0.19526 2.13527 A3 2.63096 -0.03108 -0.13771 -0.12826 -0.26591 2.36505 D1 3.06007 0.00114 0.00503 0.01705 0.02209 3.08215 Item Value Threshold Converged? Maximum Force 0.053861 0.000450 NO RMS Force 0.037649 0.000300 NO Maximum Displacement 0.986754 0.001800 NO RMS Displacement 0.603232 0.001200 NO Predicted change in Energy=-1.061965D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.020099 0.255842 -0.005091 2 17 0 -3.483779 2.388220 -0.012562 3 17 0 -3.569764 -1.380344 0.060139 4 35 0 0.352331 0.343809 0.025886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Cl 2.586398 0.000000 3 Cl 2.254511 3.770246 0.000000 4 Br 2.374263 4.347050 4.284473 0.000000 Symmetry turned off by external request. Stoichiometry AlBrCl2 Framework group C1[X(AlBrCl2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0276516 0.8933026 0.6201457 Standard basis: 3-21G (6D, 7F) 62 basis functions, 138 primitive gaussians, 62 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 384.9827583578 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 62 RedAO= T EigKep= 4.63D-03 NBF= 62 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.193098 0.016636 0.001224 Rot= 0.999999 0.000007 0.000165 -0.001322 Ang= 0.15 deg. ExpMin= 6.39D-02 ExpMax= 6.10D+03 ExpMxC= 6.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2820413. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -3719.05498628 A.U. after 15 cycles NFock= 15 Conv=0.24D-08 -V/T= 1.9994 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.032258190 0.031918347 0.001728474 2 17 0.033019749 -0.039561601 -0.000253009 3 17 0.020014879 0.010246691 -0.000910953 4 35 -0.020776438 -0.002603438 -0.000564512 ------------------------------------------------------------------- Cartesian Forces: Max 0.039561601 RMS 0.021723689 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051302594 RMS 0.024097780 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -9.25D-02 DEPred=-1.06D-01 R= 8.71D-01 TightC=F SS= 1.41D+00 RLast= 1.12D+00 DXNew= 1.4270D+00 3.3596D+00 Trust test= 8.71D-01 RLast= 1.12D+00 DXMaxT set to 1.43D+00 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.11885 R2 0.01276 0.04979 R3 0.02316 0.03722 0.05098 A1 0.15259 0.04582 0.05073 0.34827 A2 -0.08480 -0.02635 -0.02420 -0.07123 0.29696 A3 -0.06806 -0.01981 -0.02636 -0.02754 0.02448 D1 -0.00042 -0.00006 -0.00018 -0.00083 0.00040 A3 D1 A3 0.25333 D1 0.00043 0.00231 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00241 0.01104 0.02237 0.07427 0.24542 Eigenvalues --- 0.51508 RFO step: Lambda=-1.94548654D-02 EMin= 2.40877655D-03 Quartic linear search produced a step of 0.67981. Iteration 1 RMS(Cart)= 0.27103761 RMS(Int)= 0.30980668 Iteration 2 RMS(Cart)= 0.14723523 RMS(Int)= 0.21933242 Iteration 3 RMS(Cart)= 0.06964507 RMS(Int)= 0.14346844 Iteration 4 RMS(Cart)= 0.06541550 RMS(Int)= 0.06787631 Iteration 5 RMS(Cart)= 0.05874053 RMS(Int)= 0.00002448 Iteration 6 RMS(Cart)= 0.00003470 RMS(Int)= 0.00001557 Iteration 7 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001557 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.88758 -0.05130 -0.43097 -0.50188 -0.93285 3.95473 R2 4.26041 -0.02122 -0.32706 -0.03987 -0.36692 3.89349 R3 4.48671 -0.02086 -0.37150 0.25730 -0.11420 4.37251 A1 1.78180 0.01849 0.31360 0.11007 0.42365 2.20544 A2 2.13527 -0.00514 -0.13274 -0.04734 -0.18010 1.95516 A3 2.36505 -0.01332 -0.18077 -0.06180 -0.24259 2.12247 D1 3.08215 0.00127 0.01501 0.02932 0.04434 3.12649 Item Value Threshold Converged? Maximum Force 0.051303 0.000450 NO RMS Force 0.024098 0.000300 NO Maximum Displacement 0.676483 0.001800 NO RMS Displacement 0.452255 0.001200 NO Predicted change in Energy=-5.768815D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.291381 0.352532 0.010592 2 17 0 -3.125800 2.271555 -0.016156 3 17 0 -3.325791 -1.428790 0.054213 4 35 0 0.021661 0.412231 0.019723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Cl 2.092754 0.000000 3 Cl 2.060344 3.706414 0.000000 4 Br 2.313830 3.655801 3.820469 0.000000 Symmetry turned off by external request. Stoichiometry AlBrCl2 Framework group C1[X(AlBrCl2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1182482 1.2420345 0.7829564 Standard basis: 3-21G (6D, 7F) 62 basis functions, 138 primitive gaussians, 62 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 426.5050620555 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 62 RedAO= T EigKep= 4.59D-03 NBF= 62 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.104269 0.052894 -0.006463 Rot= 0.999985 -0.000117 -0.000371 -0.005410 Ang= -0.62 deg. ExpMin= 6.39D-02 ExpMax= 6.10D+03 ExpMxC= 6.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2820413. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -3719.08322524 A.U. after 13 cycles NFock= 13 Conv=0.74D-08 -V/T= 1.9992 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.039632325 0.012829336 0.000019470 2 17 -0.016385387 0.023077761 -0.000507998 3 17 -0.020835719 -0.032234200 0.000608026 4 35 -0.002411219 -0.003672898 -0.000119497 ------------------------------------------------------------------- Cartesian Forces: Max 0.039632325 RMS 0.018324606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038342158 RMS 0.018977945 Search for a local minimum. Step number 5 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -2.82D-02 DEPred=-5.77D-02 R= 4.90D-01 Trust test= 4.90D-01 RLast= 1.14D+00 DXMaxT set to 1.43D+00 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.15370 R2 0.04868 0.07929 R3 0.02793 0.04473 0.05073 A1 0.13489 0.03157 0.04693 0.35514 A2 -0.07071 -0.01660 -0.02063 -0.07585 0.29963 A3 -0.06421 -0.01525 -0.02604 -0.02981 0.02642 D1 -0.00079 -0.00034 -0.00026 -0.00069 0.00032 A3 D1 A3 0.25371 D1 0.00038 0.00231 ITU= 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00232 0.01273 0.06261 0.10704 0.24710 Eigenvalues --- 0.51275 RFO step: Lambda=-1.50683395D-02 EMin= 2.32177731D-03 Quartic linear search produced a step of -0.23373. Iteration 1 RMS(Cart)= 0.08499234 RMS(Int)= 0.16645824 Iteration 2 RMS(Cart)= 0.08495864 RMS(Int)= 0.06474962 Iteration 3 RMS(Cart)= 0.05356077 RMS(Int)= 0.00056436 Iteration 4 RMS(Cart)= 0.00001241 RMS(Int)= 0.00056429 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00056429 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95473 0.02770 0.21804 -0.18723 0.03081 3.98554 R2 3.89349 0.03834 0.08576 0.48024 0.56601 4.45949 R3 4.37251 -0.00251 0.02669 -0.47128 -0.44459 3.92792 A1 2.20544 -0.01006 -0.09902 0.08745 -0.01243 2.19301 A2 1.95516 0.01294 0.04210 0.00008 0.04132 1.99648 A3 2.12247 -0.00287 0.05670 -0.08630 -0.03046 2.09201 D1 3.12649 0.00072 -0.01036 0.08437 0.07396 -3.08273 Item Value Threshold Converged? Maximum Force 0.038342 0.000450 NO RMS Force 0.018978 0.000300 NO Maximum Displacement 0.350863 0.001800 NO RMS Displacement 0.205398 0.001200 NO Predicted change in Energy=-1.721977D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.188019 0.433797 0.045845 2 17 0 -3.063489 2.351070 -0.029953 3 17 0 -3.360022 -1.614459 0.043392 4 35 0 -0.109782 0.437119 0.009089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Cl 2.109059 0.000000 3 Cl 2.359861 3.977277 0.000000 4 Br 2.078566 3.519818 3.843724 0.000000 Symmetry turned off by external request. Stoichiometry AlBrCl2 Framework group C1[X(AlBrCl2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8901522 1.3474942 0.7867566 Standard basis: 3-21G (6D, 7F) 62 basis functions, 138 primitive gaussians, 62 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 430.6655842133 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 62 RedAO= T EigKep= 4.51D-03 NBF= 62 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.061249 0.014772 -0.011469 Rot= 0.999998 -0.000201 -0.000547 -0.001864 Ang= -0.22 deg. ExpMin= 6.39D-02 ExpMax= 6.10D+03 ExpMxC= 6.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2820413. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -3719.06387186 A.U. after 13 cycles NFock= 13 Conv=0.76D-08 -V/T= 1.9992 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.089407912 -0.046499283 0.000046156 2 17 -0.016850117 0.016762303 0.000011893 3 17 0.016748725 0.034889863 0.000587288 4 35 0.089509303 -0.005152883 -0.000645337 ------------------------------------------------------------------- Cartesian Forces: Max 0.089509303 RMS 0.041087217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.089498526 RMS 0.038863652 Search for a local minimum. Step number 6 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 5 DE= 1.94D-02 DEPred=-1.72D-02 R=-1.12D+00 Trust test=-1.12D+00 RLast= 7.26D-01 DXMaxT set to 7.14D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.13372 R2 0.02304 0.10317 R3 0.01848 -0.04422 0.15018 A1 0.14178 0.04618 0.04239 0.35335 A2 -0.08305 -0.03943 -0.01701 -0.07231 0.29287 A3 -0.05798 -0.00600 -0.02479 -0.03183 0.03011 D1 -0.00066 0.00268 -0.00406 -0.00045 0.00004 A3 D1 A3 0.25180 D1 0.00040 0.00245 ITU= -1 0 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.73211. Iteration 1 RMS(Cart)= 0.08178226 RMS(Int)= 0.09391924 Iteration 2 RMS(Cart)= 0.07061229 RMS(Int)= 0.00570239 Iteration 3 RMS(Cart)= 0.00492721 RMS(Int)= 0.00011394 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00011394 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.98554 0.02223 -0.02256 0.00000 -0.02256 3.96299 R2 4.45949 -0.03860 -0.41438 0.00000 -0.41438 4.04511 R3 3.92792 0.08950 0.32548 0.00000 0.32548 4.25340 A1 2.19301 -0.01527 0.00910 0.00000 0.00928 2.20229 A2 1.99648 0.01817 -0.03025 0.00000 -0.03007 1.96641 A3 2.09201 -0.00271 0.02230 0.00000 0.02247 2.11448 D1 -3.08273 -0.00276 -0.05415 0.00000 -0.05414 -3.13688 Item Value Threshold Converged? Maximum Force 0.089499 0.000450 NO RMS Force 0.038864 0.000300 NO Maximum Displacement 0.255135 0.001800 NO RMS Displacement 0.150505 0.001200 NO Predicted change in Energy=-1.998131D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.263615 0.374421 0.019864 2 17 0 -3.111067 2.292281 -0.019621 3 17 0 -3.333351 -1.479447 0.050308 4 35 0 -0.013278 0.420272 0.017822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Cl 2.097122 0.000000 3 Cl 2.140582 3.778920 0.000000 4 Br 2.250805 3.619685 3.825294 0.000000 Symmetry turned off by external request. Stoichiometry AlBrCl2 Framework group C1[X(AlBrCl2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0467414 1.2723183 0.7845922 Standard basis: 3-21G (6D, 7F) 62 basis functions, 138 primitive gaussians, 62 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 427.1385152912 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 62 RedAO= T EigKep= 4.57D-03 NBF= 62 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 62 Lowest energy guess from the checkpoint file: "chk.chk" B after Tr= -0.015695 0.006983 -0.001515 Rot= 1.000000 -0.000206 0.000069 -0.000884 Ang= -0.10 deg. B after Tr= 0.045520 -0.007870 0.010026 Rot= 0.999999 -0.000004 0.000616 0.000975 Ang= -0.13 deg. Keep R1 ints in memory in canonical form, NReq=2820413. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -3719.08634624 A.U. after 10 cycles NFock= 10 Conv=0.83D-08 -V/T= 1.9992 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.007502731 -0.012036268 0.000133618 2 17 -0.016550296 0.021264166 -0.000395272 3 17 -0.005762340 -0.005578304 0.000142383 4 35 0.014809905 -0.003649594 0.000119271 ------------------------------------------------------------------- Cartesian Forces: Max 0.021264166 RMS 0.010101251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026142663 RMS 0.013653830 Search for a local minimum. Step number 7 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 5 7 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.13373 R2 0.02518 0.17299 R3 0.02042 -0.03922 0.09441 A1 0.14179 0.04844 0.04426 0.35338 A2 -0.08303 -0.04078 -0.01911 -0.07229 0.29283 A3 -0.05803 -0.00706 -0.02414 -0.03189 0.03016 D1 -0.00067 0.00377 -0.00267 -0.00045 0.00007 A3 D1 A3 0.25180 D1 0.00037 0.00244 ITU= 0 -1 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.04727 0.06587 0.17936 0.24172 Eigenvalues --- 0.51505 RFO step: Lambda=-1.82113711D-02 EMin= 2.31148225D-03 Quartic linear search produced a step of -0.02490. Iteration 1 RMS(Cart)= 0.20156772 RMS(Int)= 0.06968961 Iteration 2 RMS(Cart)= 0.06079357 RMS(Int)= 0.00017807 Iteration 3 RMS(Cart)= 0.00036167 RMS(Int)= 0.00000067 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000067 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.96299 0.02614 -0.00021 0.39897 0.39876 4.36175 R2 4.04511 0.00771 -0.00377 0.11173 0.10795 4.15306 R3 4.25340 0.01473 0.00297 0.20421 0.20717 4.46058 A1 2.20229 -0.01162 0.00008 -0.19104 -0.19096 2.01133 A2 1.96641 0.01425 -0.00028 0.12994 0.12967 2.09607 A3 2.11448 -0.00263 0.00020 0.06108 0.06128 2.17576 D1 -3.13688 -0.00021 -0.00049 0.00381 0.00332 -3.13356 Item Value Threshold Converged? Maximum Force 0.026143 0.000450 NO RMS Force 0.013654 0.000300 NO Maximum Displacement 0.404952 0.001800 NO RMS Displacement 0.240561 0.001200 NO Predicted change in Energy=-1.156969D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.168618 0.354631 0.021766 2 17 0 -3.325359 2.351523 -0.021479 3 17 0 -3.419150 -1.452392 0.049186 4 35 0 0.191816 0.353765 0.018900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Cl 2.308137 0.000000 3 Cl 2.197707 3.805728 0.000000 4 Br 2.360436 4.045144 4.037598 0.000000 Symmetry turned off by external request. Stoichiometry AlBrCl2 Framework group C1[X(AlBrCl2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9949825 1.0484192 0.6872511 Standard basis: 3-21G (6D, 7F) 62 basis functions, 138 primitive gaussians, 62 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 401.8897197838 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 62 RedAO= T EigKep= 4.62D-03 NBF= 62 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.071772 -0.044527 0.000568 Rot= 0.999996 0.000003 0.000045 0.002921 Ang= 0.33 deg. ExpMin= 6.39D-02 ExpMax= 6.10D+03 ExpMxC= 6.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2820413. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -3719.08453031 A.U. after 14 cycles NFock= 14 Conv=0.14D-08 -V/T= 1.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.005547556 0.020497445 -0.000715737 2 17 0.015993614 -0.025478914 0.000621432 3 17 0.006355555 0.005739632 -0.000007011 4 35 -0.016801614 -0.000758164 0.000101316 ------------------------------------------------------------------- Cartesian Forces: Max 0.025478914 RMS 0.011947823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030070098 RMS 0.013571370 Search for a local minimum. Step number 8 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 5 8 7 DE= 1.82D-03 DEPred=-1.16D-02 R=-1.57D-01 Trust test=-1.57D-01 RLast= 5.20D-01 DXMaxT set to 3.57D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.19546 R2 0.04246 0.17782 R3 0.05439 -0.02973 0.11308 A1 0.12790 0.04472 0.03687 0.35583 A2 -0.07725 -0.03925 -0.01616 -0.07163 0.28768 A3 -0.05123 -0.00496 -0.02007 -0.03446 0.03381 D1 -0.00021 0.00391 -0.00240 -0.00064 0.00035 A3 D1 A3 0.25095 D1 0.00029 0.00243 ITU= -1 0 -1 0 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.58002. Iteration 1 RMS(Cart)= 0.13741257 RMS(Int)= 0.01530424 Iteration 2 RMS(Cart)= 0.01413267 RMS(Int)= 0.00001267 Iteration 3 RMS(Cart)= 0.00002292 RMS(Int)= 0.00000008 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.36175 -0.03007 -0.23129 0.00000 -0.23129 4.13046 R2 4.15306 -0.00834 -0.06261 0.00000 -0.06261 4.09045 R3 4.46058 -0.01680 -0.12016 0.00000 -0.12016 4.34041 A1 2.01133 0.00427 0.11076 0.00000 0.11076 2.12209 A2 2.09607 -0.00041 -0.07521 0.00000 -0.07521 2.02086 A3 2.17576 -0.00385 -0.03554 0.00000 -0.03554 2.14022 D1 -3.13356 -0.00025 -0.00192 0.00000 -0.00192 -3.13549 Item Value Threshold Converged? Maximum Force 0.030070 0.000450 NO RMS Force 0.013571 0.000300 NO Maximum Displacement 0.235320 0.001800 NO RMS Displacement 0.140662 0.001200 NO Predicted change in Energy=-2.317421D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.224597 0.365104 0.020702 2 17 0 -3.200833 2.320290 -0.020476 3 17 0 -3.367941 -1.472635 0.049923 4 35 0 0.072059 0.394769 0.018224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Cl 2.185745 0.000000 3 Cl 2.164573 3.797257 0.000000 4 Br 2.296848 3.797492 3.914307 0.000000 Symmetry turned off by external request. Stoichiometry AlBrCl2 Framework group C1[X(AlBrCl2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0108704 1.1741805 0.7413154 Standard basis: 3-21G (6D, 7F) 62 basis functions, 138 primitive gaussians, 62 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 415.9873991916 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 62 RedAO= T EigKep= 4.59D-03 NBF= 62 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 62 Lowest energy guess from the checkpoint file: "chk.chk" B after Tr= 0.030434 -0.015415 0.000176 Rot= 1.000000 0.000003 0.000013 0.000886 Ang= 0.10 deg. B after Tr= -0.041545 0.028704 -0.000384 Rot= 0.999998 0.000001 -0.000032 -0.002017 Ang= 0.23 deg. Keep R1 ints in memory in canonical form, NReq=2820413. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -3719.08997423 A.U. after 10 cycles NFock= 10 Conv=0.50D-08 -V/T= 1.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.001889149 0.007079467 -0.000333631 2 17 -0.000784982 -0.004651481 0.000158169 3 17 -0.000534864 -0.000159955 0.000068581 4 35 -0.000569302 -0.002268031 0.000106881 ------------------------------------------------------------------- Cartesian Forces: Max 0.007079467 RMS 0.002612030 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007103603 RMS 0.003625951 Search for a local minimum. Step number 9 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 5 8 7 9 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.22881 R2 0.06015 0.13421 R3 0.04839 -0.04081 0.15544 A1 0.12460 0.04079 0.03777 0.35546 A2 -0.07259 -0.03555 -0.01590 -0.07169 0.28813 A3 -0.05266 -0.00437 -0.02123 -0.03399 0.03338 D1 0.00051 0.00358 -0.00363 -0.00075 0.00044 A3 D1 A3 0.25089 D1 0.00032 0.00246 ITU= 0 -1 0 -1 0 1 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.06556 0.15505 0.18156 0.23739 Eigenvalues --- 0.52356 RFO step: Lambda=-3.44967256D-04 EMin= 2.31377433D-03 Quartic linear search produced a step of -0.00138. Iteration 1 RMS(Cart)= 0.04731575 RMS(Int)= 0.00187332 Iteration 2 RMS(Cart)= 0.00150644 RMS(Int)= 0.00112849 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00112849 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.13046 -0.00381 -0.00023 -0.01640 -0.01663 4.11383 R2 4.09045 0.00042 -0.00006 0.02334 0.02327 4.11372 R3 4.34041 -0.00060 -0.00012 0.00672 0.00660 4.34701 A1 2.12209 -0.00433 0.00011 -0.00663 -0.00824 2.11385 A2 2.02086 0.00710 -0.00008 0.02449 0.02270 2.04356 A3 2.14022 -0.00277 -0.00004 -0.01728 -0.01903 2.12119 D1 -3.13549 -0.00024 0.00000 -0.10804 -0.10789 3.03981 Item Value Threshold Converged? Maximum Force 0.007104 0.000450 NO RMS Force 0.003626 0.000300 NO Maximum Displacement 0.099448 0.001800 NO RMS Displacement 0.047294 0.001200 NO Predicted change in Energy=-1.739968D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.221547 0.380205 -0.031924 2 17 0 -3.214001 2.317551 -0.003215 3 17 0 -3.363579 -1.470346 0.068442 4 35 0 0.077815 0.380118 0.035069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Cl 2.176947 0.000000 3 Cl 2.176889 3.791526 0.000000 4 Br 2.300338 3.819838 3.907496 0.000000 Symmetry turned off by external request. Stoichiometry AlBrCl2 Framework group C1[X(AlBrCl2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0134000 1.1681554 0.7394583 Standard basis: 3-21G (6D, 7F) 62 basis functions, 138 primitive gaussians, 62 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 415.4549636517 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 62 RedAO= T EigKep= 4.59D-03 NBF= 62 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.001160 -0.011679 0.018571 Rot= 0.999999 0.000068 0.001042 0.000661 Ang= 0.14 deg. ExpMin= 6.39D-02 ExpMax= 6.10D+03 ExpMxC= 6.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2820413. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -3719.08999995 A.U. after 11 cycles NFock= 11 Conv=0.86D-08 -V/T= 1.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.001759398 0.001446690 0.003339982 2 17 -0.001192103 -0.002466965 -0.001094420 3 17 0.001006695 0.002589869 -0.001177541 4 35 -0.001573990 -0.001569594 -0.001068021 ------------------------------------------------------------------- Cartesian Forces: Max 0.003339982 RMS 0.001831162 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005422874 RMS 0.003238949 Search for a local minimum. Step number 10 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 5 8 7 9 10 DE= -2.57D-05 DEPred=-1.74D-04 R= 1.48D-01 Trust test= 1.48D-01 RLast= 1.16D-01 DXMaxT set to 3.57D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.21862 R2 0.06406 0.15447 R3 0.04636 -0.03135 0.15706 A1 0.09644 0.05384 0.03414 0.28672 A2 -0.03465 -0.04985 -0.00924 0.02370 0.15666 A3 -0.06823 -0.00106 -0.02532 -0.07544 0.08978 D1 0.00024 -0.02257 -0.01371 0.00089 -0.00625 A3 D1 A3 0.22729 D1 0.00665 0.03022 ITU= 0 0 -1 0 -1 0 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.01246 0.05780 0.10028 0.16112 0.20063 Eigenvalues --- 0.45054 RFO step: Lambda=-1.60045520D-03 EMin= 1.24557758D-02 Quartic linear search produced a step of -0.46059. Iteration 1 RMS(Cart)= 0.13666312 RMS(Int)= 0.02227221 Iteration 2 RMS(Cart)= 0.02251806 RMS(Int)= 0.00549701 Iteration 3 RMS(Cart)= 0.00036128 RMS(Int)= 0.00548489 Iteration 4 RMS(Cart)= 0.00000150 RMS(Int)= 0.00548489 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00548489 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.11383 -0.00167 0.00766 -0.03283 -0.02517 4.08866 R2 4.11372 -0.00278 -0.01072 0.10973 0.09901 4.21273 R3 4.34701 -0.00160 -0.00304 0.04859 0.04555 4.39256 A1 2.11385 -0.00372 0.00380 -0.05209 -0.05671 2.05714 A2 2.04356 0.00542 -0.01045 0.15142 0.13265 2.17621 A3 2.12119 -0.00133 0.00876 -0.08088 -0.08045 2.04074 D1 3.03981 0.00391 0.04969 0.20127 0.24993 -2.99344 Item Value Threshold Converged? Maximum Force 0.005423 0.000450 NO RMS Force 0.003239 0.000300 NO Maximum Displacement 0.223153 0.001800 NO RMS Displacement 0.149135 0.001200 NO Predicted change in Energy=-9.897082D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.194810 0.456807 0.086164 2 17 0 -3.304566 2.309552 -0.044461 3 17 0 -3.344162 -1.452478 0.028546 4 35 0 0.122227 0.293647 -0.001876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Cl 2.163628 0.000000 3 Cl 2.229282 3.762947 0.000000 4 Br 2.324443 3.976003 3.881461 0.000000 Symmetry turned off by external request. Stoichiometry AlBrCl2 Framework group C1[X(AlBrCl2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0431489 1.1154189 0.7219205 Standard basis: 3-21G (6D, 7F) 62 basis functions, 138 primitive gaussians, 62 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 411.0469728429 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 62 RedAO= T EigKep= 4.60D-03 NBF= 62 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.009674 -0.068023 -0.041043 Rot= 0.999989 0.000091 -0.002357 0.003948 Ang= 0.53 deg. ExpMin= 6.39D-02 ExpMax= 6.10D+03 ExpMxC= 6.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2820413. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -3719.08867767 A.U. after 13 cycles NFock= 13 Conv=0.60D-08 -V/T= 1.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000582348 -0.017000206 -0.004856952 2 17 0.000739483 0.001585027 0.001384047 3 17 0.006689612 0.012721825 0.001817556 4 35 -0.008011443 0.002693355 0.001655349 ------------------------------------------------------------------- Cartesian Forces: Max 0.017000206 RMS 0.007082771 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014391466 RMS 0.007018732 Search for a local minimum. Step number 11 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 5 8 7 9 11 10 DE= 1.32D-03 DEPred=-9.90D-04 R=-1.34D+00 Trust test=-1.34D+00 RLast= 3.20D-01 DXMaxT set to 1.78D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.16925 R2 0.02459 0.15506 R3 0.05373 -0.01287 0.15973 A1 0.08546 0.03136 0.02816 0.28566 A2 -0.02881 -0.01643 0.00810 0.02790 0.14792 A3 -0.08136 -0.02568 -0.02887 -0.07221 0.08206 D1 -0.00424 -0.00259 0.00073 0.00000 -0.00339 A3 D1 A3 0.23078 D1 -0.00184 0.03796 ITU= -1 0 0 -1 0 -1 0 1 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.73009. Iteration 1 RMS(Cart)= 0.10630094 RMS(Int)= 0.00640826 Iteration 2 RMS(Cart)= 0.00626028 RMS(Int)= 0.00115594 Iteration 3 RMS(Cart)= 0.00000372 RMS(Int)= 0.00115593 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00115593 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.08866 0.00089 0.01838 0.00000 0.01838 4.10704 R2 4.21273 -0.01439 -0.07228 0.00000 -0.07228 4.14045 R3 4.39256 -0.00824 -0.03326 0.00000 -0.03326 4.35930 A1 2.05714 0.00073 0.04140 0.00000 0.04317 2.10031 A2 2.17621 -0.00463 -0.09684 0.00000 -0.09508 2.08113 A3 2.04074 0.00453 0.05874 0.00000 0.06050 2.10124 D1 -2.99344 -0.00516 -0.18247 0.00000 -0.18253 3.10722 Item Value Threshold Converged? Maximum Force 0.014391 0.000450 NO RMS Force 0.007019 0.000300 NO Maximum Displacement 0.161879 0.001800 NO RMS Displacement 0.108152 0.001200 NO Predicted change in Energy=-1.370515D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.214377 0.400595 0.000501 2 17 0 -3.239581 2.316887 -0.014930 3 17 0 -3.359276 -1.466625 0.058064 4 35 0 0.091922 0.356671 0.024738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Cl 2.173352 0.000000 3 Cl 2.191031 3.786109 0.000000 4 Br 2.306845 3.865609 3.903368 0.000000 Symmetry turned off by external request. Stoichiometry AlBrCl2 Framework group C1[X(AlBrCl2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0169484 1.1529753 0.7336345 Standard basis: 3-21G (6D, 7F) 62 basis functions, 138 primitive gaussians, 62 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 414.0688075247 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 62 RedAO= T EigKep= 4.60D-03 NBF= 62 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 62 Lowest energy guess from the checkpoint file: "chk.chk" B after Tr= 0.003494 -0.018480 -0.011531 Rot= 0.999999 0.000131 -0.000700 0.001079 Ang= 0.15 deg. B after Tr= -0.006707 0.049488 0.029463 Rot= 0.999995 0.000033 0.001655 -0.002869 Ang= 0.38 deg. Keep R1 ints in memory in canonical form, NReq=2820413. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -3719.09022810 A.U. after 10 cycles NFock= 10 Conv=0.63D-08 -V/T= 1.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.001278631 -0.003664591 0.001229878 2 17 -0.000475123 -0.001519733 -0.000343097 3 17 0.002774536 0.005632240 -0.000514822 4 35 -0.003578043 -0.000447916 -0.000371960 ------------------------------------------------------------------- Cartesian Forces: Max 0.005632240 RMS 0.002450448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006263232 RMS 0.003065535 Search for a local minimum. Step number 12 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 5 8 7 9 11 10 12 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.20328 R2 0.02921 0.15091 R3 0.02295 -0.02352 0.17329 A1 0.07734 0.02171 0.02673 0.28924 A2 -0.01675 -0.00665 0.00900 0.02478 0.13388 A3 -0.07097 -0.02431 -0.03529 -0.07106 0.08020 D1 0.00039 -0.00011 -0.00086 -0.00264 -0.00046 A3 D1 A3 0.23396 D1 -0.00179 0.03853 ITU= 0 -1 0 0 -1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03842 0.06966 0.12142 0.14856 0.18943 Eigenvalues --- 0.41393 RFO step: Lambda=-5.46990341D-04 EMin= 3.84210642D-02 Quartic linear search produced a step of -0.00103. Iteration 1 RMS(Cart)= 0.04261594 RMS(Int)= 0.00045285 Iteration 2 RMS(Cart)= 0.00046707 RMS(Int)= 0.00008895 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00008895 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.10704 -0.00111 0.00001 0.00386 0.00387 4.11091 R2 4.14045 -0.00626 -0.00003 -0.04762 -0.04765 4.09280 R3 4.35930 -0.00357 -0.00001 -0.03198 -0.03199 4.32731 A1 2.10031 -0.00236 0.00001 -0.01035 -0.01047 2.08984 A2 2.08113 0.00231 -0.00004 0.03342 0.03325 2.11437 A3 2.10124 0.00009 0.00002 -0.02215 -0.02227 2.07897 D1 3.10722 0.00128 -0.00007 0.03050 0.03043 3.13764 Item Value Threshold Converged? Maximum Force 0.006263 0.000450 NO RMS Force 0.003066 0.000300 NO Maximum Displacement 0.058911 0.001800 NO RMS Displacement 0.042526 0.001200 NO Predicted change in Energy=-2.751586D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.207763 0.410441 0.015028 2 17 0 -3.262971 2.312459 -0.019888 3 17 0 -3.331147 -1.440869 0.052647 4 35 0 0.080570 0.325496 0.020585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Cl 2.175398 0.000000 3 Cl 2.165815 3.754648 0.000000 4 Br 2.289916 3.889592 3.841990 0.000000 Symmetry turned off by external request. Stoichiometry AlBrCl2 Framework group C1[X(AlBrCl2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0513743 1.1622073 0.7418897 Standard basis: 3-21G (6D, 7F) 62 basis functions, 138 primitive gaussians, 62 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 416.5361434242 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 62 RedAO= T EigKep= 4.59D-03 NBF= 62 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.007606 -0.023487 -0.004770 Rot= 0.999999 -0.000010 -0.000267 0.001520 Ang= -0.18 deg. ExpMin= 6.39D-02 ExpMax= 6.10D+03 ExpMxC= 6.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2820413. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -3719.09042737 A.U. after 10 cycles NFock= 10 Conv=0.81D-08 -V/T= 1.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000032132 0.001720611 0.000087019 2 17 0.000761517 -0.001757807 -0.000010504 3 17 -0.001561594 -0.000682161 -0.000024770 4 35 0.000767945 0.000719357 -0.000051744 ------------------------------------------------------------------- Cartesian Forces: Max 0.001757807 RMS 0.000942224 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002418884 RMS 0.001474303 Search for a local minimum. Step number 13 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 8 7 9 11 10 12 13 DE= -1.99D-04 DEPred=-2.75D-04 R= 7.24D-01 TightC=F SS= 1.41D+00 RLast= 7.71D-02 DXNew= 3.0000D-01 2.3132D-01 Trust test= 7.24D-01 RLast= 7.71D-02 DXMaxT set to 2.31D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.20647 R2 0.00839 0.15844 R3 0.01530 -0.01132 0.16498 A1 0.07230 0.01434 0.01527 0.26981 A2 0.00335 -0.00960 0.00341 0.04268 0.13900 A3 -0.07326 -0.00005 -0.01896 -0.07143 0.06097 D1 -0.00336 -0.00107 -0.00032 -0.00186 -0.00137 A3 D1 A3 0.24651 D1 0.00184 0.03787 ITU= 1 0 -1 0 0 -1 0 -1 Use linear search instead of GDIIS. Eigenvalues --- 0.03776 0.08088 0.14647 0.15072 0.17456 Eigenvalues --- 0.39277 RFO step: Lambda=-3.00081536D-05 EMin= 3.77646224D-02 Quartic linear search produced a step of -0.21702. Iteration 1 RMS(Cart)= 0.01291864 RMS(Int)= 0.00004195 Iteration 2 RMS(Cart)= 0.00004359 RMS(Int)= 0.00001813 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001813 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.11091 -0.00191 -0.00084 -0.00496 -0.00580 4.10511 R2 4.09280 0.00139 0.01034 -0.00144 0.00890 4.10170 R3 4.32731 0.00074 0.00694 0.00005 0.00699 4.33431 A1 2.08984 -0.00159 0.00227 -0.00329 -0.00099 2.08885 A2 2.11437 -0.00082 -0.00721 -0.00237 -0.00955 2.10482 A3 2.07897 0.00242 0.00483 0.00569 0.01055 2.08951 D1 3.13764 0.00014 -0.00660 0.00994 0.00334 3.14098 Item Value Threshold Converged? Maximum Force 0.002419 0.000450 NO RMS Force 0.001474 0.000300 NO Maximum Displacement 0.020326 0.001800 NO RMS Displacement 0.012942 0.001200 NO Predicted change in Energy=-3.246851D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.208155 0.406515 0.016695 2 17 0 -3.256032 2.309037 -0.020358 3 17 0 -3.341506 -1.444277 0.052169 4 35 0 0.084382 0.336252 0.019867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Cl 2.172329 0.000000 3 Cl 2.170524 3.754988 0.000000 4 Br 2.293616 3.879674 3.861093 0.000000 Symmetry turned off by external request. Stoichiometry AlBrCl2 Framework group C1[X(AlBrCl2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0501318 1.1589773 0.7404099 Standard basis: 3-21G (6D, 7F) 62 basis functions, 138 primitive gaussians, 62 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 416.1230964485 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 62 RedAO= T EigKep= 4.59D-03 NBF= 62 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.002375 0.008159 -0.000721 Rot= 1.000000 0.000000 -0.000042 -0.000524 Ang= -0.06 deg. ExpMin= 6.39D-02 ExpMax= 6.10D+03 ExpMxC= 6.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2820413. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -3719.09046797 A.U. after 10 cycles NFock= 10 Conv=0.84D-08 -V/T= 1.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000665304 0.000171449 0.000012759 2 17 0.000108032 -0.000964561 0.000011094 3 17 -0.000509442 0.000485427 -0.000012302 4 35 -0.000263893 0.000307685 -0.000011551 ------------------------------------------------------------------- Cartesian Forces: Max 0.000964561 RMS 0.000415745 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001447903 RMS 0.000835835 Search for a local minimum. Step number 14 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 8 7 9 11 10 12 13 14 DE= -4.06D-05 DEPred=-3.25D-05 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 1.94D-02 DXNew= 3.8903D-01 5.8197D-02 Trust test= 1.25D+00 RLast= 1.94D-02 DXMaxT set to 2.31D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.16516 R2 0.01075 0.17333 R3 0.00831 0.00252 0.17452 A1 0.01605 0.03144 0.02190 0.20816 A2 0.00140 -0.01755 -0.00374 0.03233 0.14153 A3 -0.01670 -0.00905 -0.01896 0.00152 0.06457 D1 0.00011 0.00058 0.00154 0.00343 -0.00133 A3 D1 A3 0.16950 D1 -0.00233 0.03784 ITU= 1 1 0 -1 0 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03771 0.08100 0.14028 0.15841 0.17330 Eigenvalues --- 0.24065 RFO step: Lambda=-1.82272218D-05 EMin= 3.77067319D-02 Quartic linear search produced a step of 0.37194. Iteration 1 RMS(Cart)= 0.00861647 RMS(Int)= 0.00002307 Iteration 2 RMS(Cart)= 0.00002095 RMS(Int)= 0.00000062 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000062 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.10511 -0.00090 -0.00216 -0.00184 -0.00400 4.10111 R2 4.10170 -0.00015 0.00331 -0.00242 0.00089 4.10258 R3 4.33431 -0.00027 0.00260 -0.00226 0.00034 4.33465 A1 2.08885 -0.00145 -0.00037 -0.00634 -0.00671 2.08215 A2 2.10482 0.00007 -0.00355 0.00177 -0.00179 2.10303 A3 2.08951 0.00137 0.00392 0.00457 0.00849 2.09801 D1 3.14098 0.00002 0.00124 0.00034 0.00158 -3.14062 Item Value Threshold Converged? Maximum Force 0.001448 0.000450 NO RMS Force 0.000836 0.000300 NO Maximum Displacement 0.013220 0.001800 NO RMS Displacement 0.008616 0.001200 NO Predicted change in Energy=-1.228195D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.205331 0.404121 0.017497 2 17 0 -3.255086 2.303172 -0.020500 3 17 0 -3.348502 -1.441195 0.051851 4 35 0 0.087608 0.341429 0.019525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Cl 2.170213 0.000000 3 Cl 2.170993 3.746231 0.000000 4 Br 2.293797 3.876035 3.871130 0.000000 Symmetry turned off by external request. Stoichiometry AlBrCl2 Framework group C1[X(AlBrCl2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0595815 1.1552130 0.7400956 Standard basis: 3-21G (6D, 7F) 62 basis functions, 138 primitive gaussians, 62 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 416.1156266719 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 62 RedAO= T EigKep= 4.59D-03 NBF= 62 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.001446 0.003975 -0.000344 Rot= 1.000000 0.000000 -0.000020 -0.000253 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=2820413. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3719.09048566 A.U. after 8 cycles NFock= 8 Conv=0.18D-08 -V/T= 1.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000708715 -0.000272039 -0.000028485 2 17 -0.000161922 -0.000276611 0.000014508 3 17 -0.000143229 0.000456087 0.000005440 4 35 -0.000403564 0.000092563 0.000008537 ------------------------------------------------------------------- Cartesian Forces: Max 0.000708715 RMS 0.000300014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000871585 RMS 0.000461767 Search for a local minimum. Step number 15 out of a maximum of 20 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 7 9 11 10 12 13 14 15 DE= -1.77D-05 DEPred=-1.23D-05 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 1.18D-02 DXNew= 3.8903D-01 3.5456D-02 Trust test= 1.44D+00 RLast= 1.18D-02 DXMaxT set to 2.31D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.17605 R2 0.00180 0.15973 R3 -0.00834 -0.00617 0.16883 A1 -0.00660 0.00762 -0.00368 0.14137 A2 0.01019 -0.01029 0.00133 0.04826 0.13709 A3 -0.00572 0.00750 0.00245 0.04971 0.05126 D1 -0.00348 0.00061 0.00250 0.00244 -0.00142 A3 D1 A3 0.13617 D1 -0.00037 0.03840 ITU= 1 1 1 0 -1 0 0 -1 Eigenvalues --- 0.03814 0.08181 0.09015 0.15734 0.16920 Eigenvalues --- 0.18331 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 RFO step: Lambda=-4.75983379D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.77521 -0.77521 Iteration 1 RMS(Cart)= 0.00859377 RMS(Int)= 0.00002760 Iteration 2 RMS(Cart)= 0.00002534 RMS(Int)= 0.00000018 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.10111 -0.00016 -0.00310 0.00177 -0.00133 4.09978 R2 4.10258 -0.00031 0.00069 -0.00244 -0.00176 4.10083 R3 4.33465 -0.00041 0.00027 -0.00313 -0.00286 4.33179 A1 2.08215 -0.00087 -0.00520 -0.00443 -0.00963 2.07251 A2 2.10303 0.00026 -0.00139 0.00395 0.00256 2.10559 A3 2.09801 0.00061 0.00658 0.00049 0.00707 2.10508 D1 -3.14062 -0.00004 0.00123 -0.00142 -0.00019 -3.14081 Item Value Threshold Converged? Maximum Force 0.000872 0.000450 NO RMS Force 0.000462 0.000300 NO Maximum Displacement 0.011880 0.001800 NO RMS Displacement 0.008599 0.001200 NO Predicted change in Energy=-7.662804D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.200693 0.402679 0.017435 2 17 0 -3.257724 2.296886 -0.020350 3 17 0 -3.353715 -1.435400 0.051767 4 35 0 0.090821 0.343363 0.019521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Cl 2.169508 0.000000 3 Cl 2.170063 3.734217 0.000000 4 Br 2.292282 3.876932 3.876837 0.000000 Symmetry turned off by external request. Stoichiometry AlBrCl2 Framework group C1[X(AlBrCl2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0728447 1.1509353 0.7400351 Standard basis: 3-21G (6D, 7F) 62 basis functions, 138 primitive gaussians, 62 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 416.2184262487 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 62 RedAO= T EigKep= 4.59D-03 NBF= 62 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.001045 0.001543 0.000005 Rot= 1.000000 0.000000 0.000000 -0.000096 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=2820413. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3719.09049394 A.U. after 8 cycles NFock= 8 Conv=0.30D-08 -V/T= 1.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000244651 -0.000129217 -0.000025148 2 17 -0.000097366 0.000115404 0.000004634 3 17 -0.000020802 0.000015456 0.000012081 4 35 -0.000126483 -0.000001643 0.000008433 ------------------------------------------------------------------- Cartesian Forces: Max 0.000244651 RMS 0.000098697 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000148112 RMS 0.000082399 Search for a local minimum. Step number 16 out of a maximum of 20 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 9 11 10 12 13 14 15 16 DE= -8.28D-06 DEPred=-7.66D-06 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 1.27D-02 DXNew= 3.8903D-01 3.8233D-02 Trust test= 1.08D+00 RLast= 1.27D-02 DXMaxT set to 2.31D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.18340 R2 0.01188 0.16058 R3 -0.00510 -0.01224 0.15969 A1 0.00035 0.00640 -0.01087 0.13563 A2 0.00778 -0.00971 0.00556 0.05023 0.13595 A3 -0.01114 0.00549 0.00434 0.05113 0.05052 D1 -0.00416 -0.00131 0.00044 0.00093 -0.00073 A3 D1 A3 0.13504 D1 0.00056 0.03812 ITU= 1 1 1 1 0 -1 0 0 Eigenvalues --- 0.03796 0.08128 0.08241 0.14865 0.16866 Eigenvalues --- 0.19267 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 RFO step: Lambda=-1.28046699D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.20205 -0.35480 0.15274 Iteration 1 RMS(Cart)= 0.00082261 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.09978 0.00015 0.00034 0.00053 0.00087 4.10064 R2 4.10083 0.00000 -0.00049 0.00045 -0.00004 4.10078 R3 4.33179 -0.00013 -0.00063 -0.00026 -0.00090 4.33089 A1 2.07251 -0.00007 -0.00092 -0.00009 -0.00101 2.07150 A2 2.10559 0.00005 0.00079 -0.00028 0.00052 2.10611 A3 2.10508 0.00003 0.00013 0.00036 0.00050 2.10557 D1 -3.14081 -0.00003 -0.00028 -0.00052 -0.00080 3.14157 Item Value Threshold Converged? Maximum Force 0.000148 0.000450 YES RMS Force 0.000082 0.000300 YES Maximum Displacement 0.001216 0.001800 YES RMS Displacement 0.000823 0.001200 YES Predicted change in Energy=-1.795635D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1695 -DE/DX = 0.0001 ! ! R2 R(1,3) 2.1701 -DE/DX = 0.0 ! ! R3 R(1,4) 2.2923 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 118.7463 -DE/DX = -0.0001 ! ! A2 A(2,1,4) 120.6417 -DE/DX = 0.0 ! ! A3 A(3,1,4) 120.612 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 180.0448 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.200693 0.402679 0.017435 2 17 0 -3.257724 2.296886 -0.020350 3 17 0 -3.353715 -1.435400 0.051767 4 35 0 0.090821 0.343363 0.019521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Cl 2.169508 0.000000 3 Cl 2.170063 3.734217 0.000000 4 Br 2.292282 3.876932 3.876837 0.000000 Symmetry turned off by external request. Stoichiometry AlBrCl2 Framework group C1[X(AlBrCl2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0728447 1.1509353 0.7400351 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -479.57144-100.84052-100.84046 -62.12528 -55.77544 Alpha occ. eigenvalues -- -55.72830 -55.72581 -55.72560 -9.40818 -9.40810 Alpha occ. eigenvalues -- -8.64313 -7.17801 -7.17790 -7.17126 -7.17105 Alpha occ. eigenvalues -- -7.17047 -7.17039 -6.43410 -6.42446 -6.42334 Alpha occ. eigenvalues -- -4.23967 -2.78871 -2.78803 -2.78801 -2.52666 Alpha occ. eigenvalues -- -2.52361 -2.52285 -2.51531 -2.51529 -0.84849 Alpha occ. eigenvalues -- -0.83666 -0.80015 -0.47181 -0.40542 -0.39843 Alpha occ. eigenvalues -- -0.36991 -0.35007 -0.34819 -0.34573 -0.32888 Alpha occ. eigenvalues -- -0.32207 Alpha virt. eigenvalues -- -0.09891 -0.08185 0.03496 0.04249 0.12588 Alpha virt. eigenvalues -- 0.17381 0.18212 0.19421 0.52893 0.53469 Alpha virt. eigenvalues -- 0.56277 0.57101 0.58251 0.63758 0.64997 Alpha virt. eigenvalues -- 0.65362 0.67726 0.74622 0.78865 0.86667 Alpha virt. eigenvalues -- 24.33365 Condensed to atoms (all electrons): 1 2 3 4 1 Al 11.313882 0.230416 0.230424 0.302477 2 Cl 0.230416 17.168385 -0.021922 -0.019968 3 Cl 0.230424 -0.021922 17.168551 -0.019975 4 Br 0.302477 -0.019968 -0.019975 34.946277 Mulliken charges: 1 1 Al 0.922801 2 Cl -0.356912 3 Cl -0.357079 4 Br -0.208811 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.922801 2 Cl -0.356912 3 Cl -0.357079 4 Br -0.208811 Electronic spatial extent (au): = 2158.3647 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1310 Y= -0.0263 Z= 0.0034 Tot= 1.1313 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.5448 YY= -64.9087 ZZ= -53.5425 XY= 0.4258 XZ= 0.0079 YZ= 0.2204 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.8795 YY= -3.2433 ZZ= 8.1228 XY= 0.4258 XZ= 0.0079 YZ= 0.2204 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 386.4612 YYY= -77.9220 ZZZ= -2.7785 XYY= 137.6092 XXY= -25.8557 XXZ= -1.1219 XZZ= 104.7502 YZZ= -21.1987 YYZ= -0.9283 XYZ= -0.6296 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2339.7984 YYYY= -699.9767 ZZZZ= -64.9183 XXXY= 152.0893 XXXZ= 6.3624 YYYX= 167.8726 YYYZ= 4.4212 ZZZX= 5.1512 ZZZY= 4.3420 XXYY= -549.7445 XXZZ= -353.1882 YYZZ= -123.7683 XXYZ= 3.1722 YYXZ= 1.7345 ZZXY= 42.3119 N-N= 4.162184262487D+02 E-N=-9.723606723740D+03 KE= 3.721837426151D+03 1\1\GINC-CX1-7-36-2\FOpt\RB3LYP\3-21G\Al1Br1Cl2\SCAN-USER-1\26-Jan-201 4\0\\# opt b3lyp/3-21g geom=connectivity nosymm\\ECN_AlCl2Br_321G\\0,1 \Al,-2.200692501,0.4026787394,0.0174345956\Cl,-3.2577244984,2.29688589 68,-0.0203496013\Cl,-3.3537153513,-1.4354001425,0.051766743\Br,0.09082 08907,0.3433628263,0.0195210627\\Version=ES64L-G09RevD.01\HF=-3719.090 4939\RMSD=3.003e-09\RMSF=9.870e-05\Dipole=0.4449737,-0.0103536,0.00133 82\Quadrupole=-3.6277567,-2.4113458,6.0391025,0.3165636,0.0058515,0.16 3831\PG=C01 [X(Al1Br1Cl2)]\\@ In the beginning there was nothing, which exploded. Job cpu time: 0 days 0 hours 3 minutes 37.1 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sun Jan 26 14:17:09 2014.