Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/86445/Gau-12897.inp" -scrdir="/home/scan-user-1/run/86445/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 12898. 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.6343782.cx1b/rwf ----------------------------------------------- # opt b3lyp/6-31g(d,p) nosymm geom=connectivity ----------------------------------------------- 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=1,6=6,7=101,11=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=1,6=6,7=101,11=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_631Gdp ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al -2.20069 0.40268 0.01744 Cl -3.25772 2.29689 -0.02035 Cl -3.35372 -1.4354 0.05177 Br 0.09082 0.34336 0.01952 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1695 estimate D2E/DX2 ! ! R2 R(1,3) 2.1701 estimate D2E/DX2 ! ! R3 R(1,4) 2.2923 estimate D2E/DX2 ! ! A1 A(2,1,3) 118.7464 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.6416 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.6119 estimate D2E/DX2 ! ! D1 D(2,1,4,3) -179.9551 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 -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 2.169507 0.000000 3 Cl 2.170063 3.734217 0.000000 4 Br 2.292283 3.876931 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 1.1509355 0.7400351 Standard basis: 6-31G(d,p) (6D, 7F) 87 basis functions, 239 primitive gaussians, 87 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 416.2184343402 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= 87 RedAO= T EigKep= 7.14D-04 NBF= 87 NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 87 ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+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=8380663. 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) = -3734.74351618 A.U. after 12 cycles NFock= 12 Conv=0.67D-08 -V/T= 2.0053 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -482.93415-101.55644-101.55637 -61.89666 -56.41448 Alpha occ. eigenvalues -- -56.41253 -56.41234 -56.17434 -9.47362 -9.47354 Alpha occ. eigenvalues -- -8.60655 -7.23438 -7.23431 -7.22962 -7.22955 Alpha occ. eigenvalues -- -7.22886 -7.22879 -6.55618 -6.54942 -6.54841 Alpha occ. eigenvalues -- -4.25048 -2.80706 -2.80229 -2.80216 -2.67256 Alpha occ. eigenvalues -- -2.67079 -2.66999 -2.66459 -2.66456 -0.83289 Alpha occ. eigenvalues -- -0.82350 -0.78358 -0.46243 -0.39871 -0.39019 Alpha occ. eigenvalues -- -0.35989 -0.34717 -0.34341 -0.34086 -0.32741 Alpha occ. eigenvalues -- -0.31829 Alpha virt. eigenvalues -- -0.08583 -0.06682 0.03561 0.04447 0.07884 Alpha virt. eigenvalues -- 0.14637 0.15262 0.16112 0.30603 0.31569 Alpha virt. eigenvalues -- 0.31992 0.34726 0.35280 0.39919 0.43398 Alpha virt. eigenvalues -- 0.44273 0.45257 0.46686 0.47438 0.49468 Alpha virt. eigenvalues -- 0.51625 0.53141 0.53547 0.54872 0.59113 Alpha virt. eigenvalues -- 0.60153 0.60462 0.64243 0.69977 0.85471 Alpha virt. eigenvalues -- 0.85569 0.85663 0.85682 0.90605 0.92475 Alpha virt. eigenvalues -- 0.93161 0.94386 0.98874 1.16358 1.22716 Alpha virt. eigenvalues -- 1.64651 2.03386 4.24355 4.24477 8.69911 Alpha virt. eigenvalues -- 75.12819 Condensed to atoms (all electrons): 1 2 3 4 1 Al 11.243163 0.357765 0.357621 0.404345 2 Cl 0.357765 16.908184 -0.016874 -0.016971 3 Cl 0.357621 -0.016874 16.908692 -0.016984 4 Br 0.404345 -0.016971 -0.016984 34.802156 Mulliken charges: 1 1 Al 0.637105 2 Cl -0.232104 3 Cl -0.232455 4 Br -0.172546 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.637105 2 Cl -0.232104 3 Cl -0.232455 4 Br -0.172546 Electronic spatial extent (au): = 2151.0805 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7534 Y= -0.0163 Z= 0.0028 Tot= 0.7536 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.5262 YY= -60.8730 ZZ= -52.7995 XY= 0.2676 XZ= 0.0042 YZ= 0.1567 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1266 YY= -2.4735 ZZ= 5.6001 XY= 0.2676 XZ= 0.0042 YZ= 0.1567 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 361.4192 YYY= -72.5974 ZZZ= -2.7421 XYY= 122.8146 XXY= -24.2254 XXZ= -1.0371 XZZ= 102.5063 YZZ= -20.8852 YYZ= -0.9238 XYZ= -0.3899 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2221.0354 YYYY= -660.7993 ZZZZ= -63.5043 XXXY= 144.6615 XXXZ= 5.9202 YYYX= 149.1152 YYYZ= 3.9297 ZZZX= 5.0394 ZZZY= 4.2526 XXYY= -493.2356 XXZZ= -345.8446 YYZZ= -121.3503 XXYZ= 2.2594 YYXZ= 1.7125 ZZXY= 41.4105 N-N= 4.162184343402D+02 E-N=-9.730991250752D+03 KE= 3.714894254439D+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 -0.003548175 -0.000016980 -0.000046680 2 17 0.010840294 -0.020520550 0.000415657 3 17 0.011933842 0.020036327 -0.000360129 4 35 -0.019225961 0.000501203 -0.000008849 ------------------------------------------------------------------- Cartesian Forces: Max 0.020520550 RMS 0.011050110 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023317616 RMS 0.014418787 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 0.20674 R2 0.00000 0.20642 R3 0.00000 0.00000 0.10992 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 0.01666 ITU= 0 Eigenvalues --- 0.01666 0.10992 0.20642 0.20674 0.25000 Eigenvalues --- 0.25000 RFO step: Lambda=-8.18352924D-03 EMin= 1.66553415D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.08361531 RMS(Int)= 0.00007423 Iteration 2 RMS(Cart)= 0.00012951 RMS(Int)= 0.00000019 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.09977 -0.02321 0.00000 -0.10797 -0.10797 3.99180 R2 4.10082 -0.02332 0.00000 -0.10865 -0.10865 3.99217 R3 4.33179 -0.01923 0.00000 -0.16285 -0.16285 4.16894 A1 2.07252 -0.00146 0.00000 -0.00567 -0.00567 2.06684 A2 2.10559 0.00072 0.00000 0.00281 0.00280 2.10840 A3 2.10508 0.00074 0.00000 0.00287 0.00287 2.10794 D1 -3.14081 -0.00004 0.00000 -0.00144 -0.00144 3.14093 Item Value Threshold Converged? Maximum Force 0.023318 0.000450 NO RMS Force 0.014419 0.000300 NO Maximum Displacement 0.144812 0.001800 NO RMS Displacement 0.083626 0.001200 NO Predicted change in Energy=-4.296485D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.191180 0.402322 0.016777 2 17 0 -3.225580 2.243746 -0.019077 3 17 0 -3.318741 -1.383837 0.051017 4 35 0 0.014190 0.345297 0.019655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Cl 2.112371 0.000000 3 Cl 2.112565 3.629457 0.000000 4 Br 2.206108 3.755226 3.754905 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): 2.1942324 1.2304861 0.7883779 Standard basis: 6-31G(d,p) (6D, 7F) 87 basis functions, 239 primitive gaussians, 87 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 429.6976836777 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= 87 RedAO= T EigKep= 7.08D-04 NBF= 87 NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 87 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.032667 0.000820 0.000206 Rot= 1.000000 0.000000 0.000014 0.000002 Ang= 0.00 deg. ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+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=8381094. 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) = -3734.74813055 A.U. after 13 cycles NFock= 13 Conv=0.11D-08 -V/T= 2.0053 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 -0.011033527 0.000198797 0.000015339 2 17 0.002776696 -0.006192622 0.000111967 3 17 0.003125979 0.006119353 -0.000126266 4 35 0.005130851 -0.000125529 -0.000001039 ------------------------------------------------------------------- Cartesian Forces: Max 0.011033527 RMS 0.004485395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006844373 RMS 0.004190770 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= -4.61D-03 DEPred=-4.30D-03 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 2.24D-01 DXNew= 5.0454D-01 6.7104D-01 Trust test= 1.07D+00 RLast= 2.24D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.17855 R2 -0.02843 0.17774 R3 0.00180 0.00165 0.14752 A1 -0.00446 -0.00448 -0.00385 0.24975 A2 0.00219 0.00220 0.00187 0.00013 0.24994 A3 0.00228 0.00229 0.00197 0.00013 -0.00006 D1 0.00007 0.00007 0.00015 -0.00001 0.00000 A3 D1 A3 0.24994 D1 0.00000 0.01666 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01666 0.14594 0.15047 0.20658 0.25000 Eigenvalues --- 0.25045 RFO step: Lambda=-7.69753622D-04 EMin= 1.66555533D-02 Quartic linear search produced a step of 0.07374. Iteration 1 RMS(Cart)= 0.02677824 RMS(Int)= 0.00004288 Iteration 2 RMS(Cart)= 0.00006896 RMS(Int)= 0.00000031 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.99180 -0.00676 -0.00796 -0.03639 -0.04435 3.94745 R2 3.99217 -0.00684 -0.00801 -0.03689 -0.04490 3.94727 R3 4.16894 0.00513 -0.01201 0.04941 0.03740 4.20634 A1 2.06684 -0.00164 -0.00042 -0.00712 -0.00754 2.05930 A2 2.10840 0.00080 0.00021 0.00349 0.00369 2.11209 A3 2.10794 0.00084 0.00021 0.00364 0.00385 2.11179 D1 3.14093 0.00003 -0.00011 0.00190 0.00180 -3.14045 Item Value Threshold Converged? Maximum Force 0.006844 0.000450 NO RMS Force 0.004191 0.000300 NO Maximum Displacement 0.046148 0.001800 NO RMS Displacement 0.026740 0.001200 NO Predicted change in Energy=-4.143600D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.198793 0.402428 0.017587 2 17 0 -3.228511 2.219532 -0.018885 3 17 0 -3.320374 -1.359417 0.050270 4 35 0 0.026367 0.344985 0.019401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Cl 2.088903 0.000000 3 Cl 2.088806 3.580795 0.000000 4 Br 2.225902 3.756278 3.755877 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): 2.2542749 1.2188210 0.7910975 Standard basis: 6-31G(d,p) (6D, 7F) 87 basis functions, 239 primitive gaussians, 87 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 430.5062739724 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= 87 RedAO= T EigKep= 7.09D-04 NBF= 87 NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 87 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.005752 -0.000141 -0.000292 Rot= 1.000000 0.000000 -0.000017 0.000000 Ang= 0.00 deg. ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+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=8381065. 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) = -3734.74850078 A.U. after 10 cycles NFock= 10 Conv=0.76D-08 -V/T= 2.0053 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 0.001468847 -0.000043996 -0.000035288 2 17 -0.000412071 0.000613629 0.000001003 3 17 -0.000456511 -0.000591721 0.000021024 4 35 -0.000600266 0.000022088 0.000013260 ------------------------------------------------------------------- Cartesian Forces: Max 0.001468847 RMS 0.000549773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000744561 RMS 0.000462908 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -3.70D-04 DEPred=-4.14D-04 R= 8.94D-01 TightC=F SS= 1.41D+00 RLast= 7.40D-02 DXNew= 8.4853D-01 2.2188D-01 Trust test= 8.94D-01 RLast= 7.40D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.18797 R2 -0.01892 0.18734 R3 -0.00200 -0.00219 0.14728 A1 -0.00575 -0.00578 -0.00326 0.24898 A2 0.00268 0.00269 0.00164 0.00048 0.24978 A3 0.00307 0.00309 0.00162 0.00054 -0.00025 D1 -0.00033 -0.00033 0.00029 -0.00006 0.00003 A3 D1 A3 0.24971 D1 0.00003 0.01666 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01666 0.14659 0.16806 0.20658 0.24983 Eigenvalues --- 0.25000 RFO step: Lambda=-6.54865943D-07 EMin= 1.66576869D-02 Quartic linear search produced a step of -0.09328. Iteration 1 RMS(Cart)= 0.00215594 RMS(Int)= 0.00000078 Iteration 2 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.94745 0.00074 0.00414 0.00003 0.00417 3.95163 R2 3.94727 0.00074 0.00419 0.00003 0.00422 3.95149 R3 4.20634 -0.00060 -0.00349 -0.00037 -0.00386 4.20249 A1 2.05930 -0.00016 0.00070 -0.00123 -0.00052 2.05878 A2 2.11209 0.00006 -0.00034 0.00055 0.00020 2.11229 A3 2.11179 0.00010 -0.00036 0.00068 0.00032 2.11211 D1 -3.14045 -0.00004 -0.00017 -0.00211 -0.00228 3.14045 Item Value Threshold Converged? Maximum Force 0.000745 0.000450 NO RMS Force 0.000463 0.000300 NO Maximum Displacement 0.003058 0.001800 NO RMS Displacement 0.002156 0.001200 NO Predicted change in Energy=-4.492995D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.197477 0.402347 0.016558 2 17 0 -3.228721 2.221149 -0.018569 3 17 0 -3.320756 -1.361035 0.050648 4 35 0 0.025643 0.345067 0.019736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Cl 2.091110 0.000000 3 Cl 2.091037 3.584035 0.000000 4 Br 2.223860 3.756599 3.756345 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): 2.2502011 1.2192971 0.7907956 Standard basis: 6-31G(d,p) (6D, 7F) 87 basis functions, 239 primitive gaussians, 87 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 430.4305701914 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= 87 RedAO= T EigKep= 7.09D-04 NBF= 87 NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 87 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000415 0.000062 0.000373 Rot= 1.000000 0.000001 0.000022 -0.000003 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=8381065. 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) = -3734.74850529 A.U. after 7 cycles NFock= 7 Conv=0.69D-08 -V/T= 2.0053 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 0.000178542 -0.000014463 0.000045873 2 17 -0.000065010 -0.000026156 -0.000014064 3 17 -0.000068701 0.000036044 -0.000018501 4 35 -0.000044831 0.000004576 -0.000013309 ------------------------------------------------------------------- Cartesian Forces: Max 0.000178542 RMS 0.000063159 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000193412 RMS 0.000093498 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.51D-06 DEPred=-4.49D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 7.46D-03 DXNew= 8.4853D-01 2.2382D-02 Trust test= 1.00D+00 RLast= 7.46D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.19041 R2 -0.01617 0.19042 R3 0.00017 -0.00024 0.14489 A1 0.01102 0.01115 -0.01602 0.24418 A2 -0.00480 -0.00486 0.00730 0.00245 0.24897 A3 -0.00622 -0.00629 0.00872 0.00337 -0.00142 D1 -0.00474 -0.00483 0.00393 -0.00110 0.00054 A3 D1 A3 0.24805 D1 0.00056 0.01756 ITU= 1 1 1 0 Eigenvalues --- 0.01714 0.14074 0.17015 0.20658 0.24969 Eigenvalues --- 0.25017 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.45699005D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.03234 -0.03234 Iteration 1 RMS(Cart)= 0.00131525 RMS(Int)= 0.00000150 Iteration 2 RMS(Cart)= 0.00000124 RMS(Int)= 0.00000089 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000089 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95163 0.00001 0.00013 0.00008 0.00022 3.95184 R2 3.95149 0.00001 0.00014 0.00007 0.00020 3.95169 R3 4.20249 -0.00004 -0.00012 -0.00041 -0.00053 4.20195 A1 2.05878 -0.00019 -0.00002 -0.00082 -0.00084 2.05794 A2 2.11229 0.00009 0.00001 0.00037 0.00037 2.11267 A3 2.11211 0.00011 0.00001 0.00046 0.00047 2.11258 D1 3.14045 0.00005 -0.00007 0.00318 0.00311 -3.13962 Item Value Threshold Converged? Maximum Force 0.000193 0.000450 YES RMS Force 0.000093 0.000300 YES Maximum Displacement 0.002661 0.001800 NO RMS Displacement 0.001315 0.001200 NO Predicted change in Energy=-2.170988D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.197001 0.402334 0.017966 2 17 0 -3.229037 2.220783 -0.019036 3 17 0 -3.321111 -1.360683 0.050167 4 35 0 0.025838 0.345094 0.019276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Cl 2.091226 0.000000 3 Cl 2.091145 3.583318 0.000000 4 Br 2.223577 3.756846 3.756686 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): 2.2511015 1.2189640 0.7907666 Standard basis: 6-31G(d,p) (6D, 7F) 87 basis functions, 239 primitive gaussians, 87 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 430.4337723739 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= 87 RedAO= T EigKep= 7.09D-04 NBF= 87 NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 87 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000037 0.000021 -0.000512 Rot= 1.000000 -0.000001 -0.000030 -0.000001 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=8381065. 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) = -3734.74850546 A.U. after 7 cycles NFock= 7 Conv=0.42D-08 -V/T= 2.0053 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 0.000031594 -0.000009172 -0.000067770 2 17 -0.000027533 -0.000037678 0.000024367 3 17 -0.000029404 0.000045310 0.000019698 4 35 0.000025343 0.000001540 0.000023705 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067770 RMS 0.000032862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000120794 RMS 0.000064920 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.62D-07 DEPred=-2.17D-07 R= 7.47D-01 Trust test= 7.47D-01 RLast= 3.33D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.18974 R2 -0.01663 0.19016 R3 -0.00284 -0.00372 0.15485 A1 0.02159 0.02063 -0.03554 0.17322 A2 -0.00946 -0.00904 0.01597 0.03384 0.23509 A3 -0.01210 -0.01157 0.01954 0.04285 -0.01889 D1 0.00543 0.00558 -0.01002 0.00410 -0.00181 A3 D1 A3 0.22609 D1 -0.00227 0.04078 ITU= 0 1 1 1 0 Eigenvalues --- 0.03950 0.09124 0.16040 0.20658 0.21221 Eigenvalues --- 0.25000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-8.93451440D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.77175 0.28069 -0.05244 Iteration 1 RMS(Cart)= 0.00093982 RMS(Int)= 0.00000053 Iteration 2 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95184 -0.00002 0.00017 -0.00008 0.00009 3.95193 R2 3.95169 -0.00002 0.00017 -0.00010 0.00007 3.95176 R3 4.20195 0.00003 -0.00008 -0.00017 -0.00025 4.20170 A1 2.05794 -0.00012 0.00016 -0.00102 -0.00086 2.05708 A2 2.11267 0.00005 -0.00007 0.00046 0.00038 2.11305 A3 2.11258 0.00007 -0.00009 0.00057 0.00048 2.11306 D1 -3.13962 -0.00008 -0.00083 -0.00092 -0.00175 -3.14137 Item Value Threshold Converged? Maximum Force 0.000121 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.001490 0.001800 YES RMS Displacement 0.000940 0.001200 YES Predicted change in Energy=-1.514838D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0912 -DE/DX = 0.0 ! ! R2 R(1,3) 2.0911 -DE/DX = 0.0 ! ! R3 R(1,4) 2.2236 -DE/DX = 0.0 ! ! A1 A(2,1,3) 117.911 -DE/DX = -0.0001 ! ! A2 A(2,1,4) 121.0469 -DE/DX = 0.0001 ! ! A3 A(3,1,4) 121.042 -DE/DX = 0.0001 ! ! D1 D(2,1,4,3) -179.8871 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.197001 0.402334 0.017966 2 17 0 -3.229037 2.220783 -0.019036 3 17 0 -3.321111 -1.360683 0.050167 4 35 0 0.025838 0.345094 0.019276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Cl 2.091226 0.000000 3 Cl 2.091145 3.583318 0.000000 4 Br 2.223577 3.756846 3.756686 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): 2.2511015 1.2189640 0.7907666 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -482.93199-101.55385-101.55384 -61.89481 -56.41228 Alpha occ. eigenvalues -- -56.41052 -56.41031 -56.15520 -9.47244 -9.47242 Alpha occ. eigenvalues -- -8.60501 -7.23278 -7.23276 -7.22853 -7.22851 Alpha occ. eigenvalues -- -7.22768 -7.22767 -6.55424 -6.54804 -6.54696 Alpha occ. eigenvalues -- -4.23593 -2.79202 -2.78774 -2.78764 -2.67077 Alpha occ. eigenvalues -- -2.66910 -2.66824 -2.66329 -2.66326 -0.83990 Alpha occ. eigenvalues -- -0.82762 -0.78635 -0.46521 -0.40250 -0.39393 Alpha occ. eigenvalues -- -0.36546 -0.35033 -0.34603 -0.34291 -0.32879 Alpha occ. eigenvalues -- -0.31790 Alpha virt. eigenvalues -- -0.06343 -0.05503 0.04699 0.05737 0.08446 Alpha virt. eigenvalues -- 0.14484 0.16318 0.16780 0.30800 0.31579 Alpha virt. eigenvalues -- 0.32199 0.34242 0.35516 0.39442 0.42966 Alpha virt. eigenvalues -- 0.44842 0.45511 0.46759 0.46760 0.49691 Alpha virt. eigenvalues -- 0.51233 0.53547 0.54695 0.56627 0.60020 Alpha virt. eigenvalues -- 0.62000 0.62133 0.65731 0.71254 0.85258 Alpha virt. eigenvalues -- 0.85450 0.85602 0.85759 0.92534 0.94978 Alpha virt. eigenvalues -- 0.95551 0.96761 1.02905 1.20774 1.28157 Alpha virt. eigenvalues -- 1.65882 2.04894 4.24279 4.25022 8.71306 Alpha virt. eigenvalues -- 75.37827 Condensed to atoms (all electrons): 1 2 3 4 1 Al 11.260210 0.384507 0.384536 0.428827 2 Cl 0.384507 16.853975 -0.022058 -0.020472 3 Cl 0.384536 -0.022058 16.853900 -0.020480 4 Br 0.428827 -0.020472 -0.020480 34.762193 Mulliken charges: 1 1 Al 0.541919 2 Cl -0.195952 3 Cl -0.195899 4 Br -0.150067 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.541919 2 Cl -0.195952 3 Cl -0.195899 4 Br -0.150067 Electronic spatial extent (au): = 2089.7743 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6868 Y= -0.0178 Z= 0.0054 Tot= 0.6871 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.5843 YY= -59.8479 ZZ= -52.5280 XY= 0.2572 XZ= -0.0036 YZ= 0.1432 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9309 YY= -2.1945 ZZ= 5.1254 XY= 0.2572 XZ= -0.0036 YZ= 0.1432 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 356.4622 YYY= -71.3567 ZZZ= -2.7156 XYY= 120.2982 XXY= -23.9374 XXZ= -1.0071 XZZ= 102.2391 YZZ= -20.7888 YYZ= -0.9186 XYZ= -0.3492 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2159.5227 YYYY= -613.5290 ZZZZ= -62.7170 XXXY= 143.1818 XXXZ= 5.8147 YYYX= 146.0760 YYYZ= 3.5126 ZZZX= 5.0168 ZZZY= 3.8122 XXYY= -471.4225 XXZZ= -338.0303 YYZZ= -113.2956 XXYZ= 2.0012 YYXZ= 1.7178 ZZXY= 41.3373 N-N= 4.304337723739D+02 E-N=-9.759830688878D+03 KE= 3.715167186280D+03 1\1\GINC-CX1-15-34-1\FOpt\RB3LYP\6-31G(d,p)\Al1Br1Cl2\SCAN-USER-1\26-J an-2014\0\\# opt b3lyp/6-31g(d,p) nosymm geom=connectivity\\ECN_AlCl2B r_631Gdp\\0,1\Al,-2.1970014522,0.4023339204,0.0179657861\Cl,-3.2290370 232,2.2207834073,-0.0190356047\Cl,-3.3211106492,-1.3606828554,0.050167 1733\Br,0.0258381245,0.3450935278,0.0192756453\\Version=ES64L-G09RevD. 01\HF=-3734.7485055\RMSD=4.229e-09\RMSF=3.286e-05\Dipole=0.2702245,-0. 0070068,0.0021382\Quadrupole=-2.1790576,-1.631548,3.8106056,0.1912522, -0.0027135,0.1064769\PG=C01 [X(Al1Br1Cl2)]\\@ QUANTUM MECHANICS IS BOHRING -- M.S. GORDON Job cpu time: 0 days 0 hours 2 minutes 4.5 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Jan 26 14:22:29 2014.