Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/387997/Gau-1307283.inp" -scrdir="/scratch/webmo-1704971/387997/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1307284. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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). 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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 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 20-Jun-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB --------------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ EmpiricalDispersion=GD3BJ --------------------------------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------- Ar2 argon dimer --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Ar Ar 1 B1 Variables: B1 2.87321 Add virtual bond connecting atoms Ar2 and Ar1 Dist= 5.43D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.8732 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 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 18 0 0.000000 0.000000 0.000000 2 18 0 0.000000 0.000000 2.873208 --------------------------------------------------------------------- Stoichiometry Ar2 Framework group D*H[C*(Ar.Ar)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 18 0 0.000000 0.000000 1.436604 2 18 0 0.000000 0.000000 -1.436604 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 3.0638090 3.0638090 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 19 symmetry adapted cartesian basis functions of AG symmetry. There are 2 symmetry adapted cartesian basis functions of B1G symmetry. There are 8 symmetry adapted cartesian basis functions of B2G symmetry. There are 8 symmetry adapted cartesian basis functions of B3G symmetry. There are 2 symmetry adapted cartesian basis functions of AU symmetry. There are 19 symmetry adapted cartesian basis functions of B1U symmetry. There are 8 symmetry adapted cartesian basis functions of B2U symmetry. There are 8 symmetry adapted cartesian basis functions of B3U symmetry. There are 17 symmetry adapted basis functions of AG symmetry. There are 2 symmetry adapted basis functions of B1G symmetry. There are 8 symmetry adapted basis functions of B2G symmetry. There are 8 symmetry adapted basis functions of B3G symmetry. There are 2 symmetry adapted basis functions of AU symmetry. There are 17 symmetry adapted basis functions of B1U symmetry. There are 8 symmetry adapted basis functions of B2U symmetry. There are 8 symmetry adapted basis functions of B3U symmetry. 70 basis functions, 118 primitive gaussians, 74 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 59.6731654437 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 59.6717831256 Hartrees. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 1.73D-02 NBF= 17 2 8 8 2 17 8 8 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 17 2 8 8 2 17 8 8 ExpMin= 6.00D-02 ExpMax= 1.18D+05 ExpMxC= 4.03D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (SGU) (SGG) (SGU) (SGG) (PIG) (PIG) (PIU) (PIU) (SGU) (SGG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) Virtual (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (SGG) (PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU) (SGU) (PIG) (PIG) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (SGG) (SGU) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (PIU) (PIU) (SGG) (DLTG) (DLTG) (DLTU) (DLTU) (PIG) (PIG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGU) (PIG) (PIG) (SGG) (SGG) (SGU) The electronic state of the initial guess is 1-SGG. Keep R1 ints in memory in symmetry-blocked form, NReq=17460553. 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) = -1055.10103169 A.U. after 10 cycles NFock= 10 Conv=0.11D-08 -V/T= 2.0027 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (SGU) (SGG) (SGU) (SGG) (PIG) (PIG) (PIU) (PIU) (SGU) (SGG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) Virtual (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (SGG) (PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU) (SGU) (PIG) (PIG) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (SGG) (SGU) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGG) (PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU) (PIG) (PIG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGU) (PIG) (PIG) (SGG) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -115.12213-115.12213 -11.14331 -11.14328 -8.69584 Alpha occ. eigenvalues -- -8.69584 -8.69583 -8.69583 -8.69562 -8.69561 Alpha occ. eigenvalues -- -0.97732 -0.96458 -0.45908 -0.43500 -0.43500 Alpha occ. eigenvalues -- -0.42275 -0.42275 -0.39779 Alpha virt. eigenvalues -- 0.03398 0.05868 0.07726 0.07726 0.11531 Alpha virt. eigenvalues -- 0.11531 0.11700 0.17821 0.39689 0.44637 Alpha virt. eigenvalues -- 0.44637 0.47824 0.47824 0.48398 0.48399 Alpha virt. eigenvalues -- 0.50151 0.51084 0.51084 0.54161 0.54161 Alpha virt. eigenvalues -- 0.59437 0.59437 0.60022 0.71786 0.97016 Alpha virt. eigenvalues -- 1.13496 2.36358 2.37295 2.37295 2.40039 Alpha virt. eigenvalues -- 2.40039 2.47284 2.49246 2.50034 2.50034 Alpha virt. eigenvalues -- 2.52101 2.52102 2.52836 2.52836 2.57379 Alpha virt. eigenvalues -- 2.57379 2.75751 10.59182 10.73668 13.40241 Alpha virt. eigenvalues -- 13.40241 13.42460 13.44341 13.44341 13.55104 Alpha virt. eigenvalues -- 243.31308 243.47807 Condensed to atoms (all electrons): 1 2 1 Ar 18.045946 -0.045946 2 Ar -0.045946 18.045946 Mulliken charges: 1 1 Ar 0.000000 2 Ar 0.000000 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Ar 0.000000 2 Ar 0.000000 Electronic spatial extent (au): = 318.0268 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.4867 YY= -23.4867 ZZ= -23.9155 XY= -0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1429 YY= 0.1429 ZZ= -0.2859 XY= -0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.0000 ZZZ= -0.0000 XYY= -0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= -0.0000 YZZ= -0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -22.6470 YYYY= -22.6470 ZZZZ= -316.4278 XXXY= -0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -7.5490 XXZZ= -56.2725 YYZZ= -56.2725 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.967178312562D+01 E-N=-2.628097708144D+03 KE= 1.052309902573D+03 Symmetry AG KE= 4.184945551039D+02 Symmetry B1G KE= 2.098816373025D-36 Symmetry B2G KE= 5.365299039161D+01 Symmetry B3G KE= 5.365299039161D+01 Symmetry AU KE= 2.626502123541D-36 Symmetry B1U KE= 4.197829936644D+02 Symmetry B2U KE= 5.336318651066D+01 Symmetry B3U KE= 5.336318651066D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 18 0.000000000 0.000000000 -0.015729248 2 18 -0.000000000 -0.000000000 0.015729248 ------------------------------------------------------------------- Cartesian Forces: Max 0.015729248 RMS 0.009081285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015729248 RMS 0.015729248 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 R1 0.04565 ITU= 0 Eigenvalues --- 0.04565 RFO step: Lambda=-4.89503696D-03 EMin= 4.56478372D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.964 Iteration 1 RMS(Cart)= 0.14142136 RMS(Int)= 0.10000000 Iteration 2 RMS(Cart)= 0.07071068 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.88D-16 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.42958 0.01573 0.00000 0.30000 0.30000 5.72958 Item Value Threshold Converged? Maximum Force 0.015729 0.000450 NO RMS Force 0.015729 0.000300 NO Maximum Displacement 0.150000 0.001800 NO RMS Displacement 0.212132 0.001200 NO Predicted change in Energy=-2.664622D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 18 0 0.000000 0.000000 -0.079377 2 18 0 0.000000 0.000000 2.952585 --------------------------------------------------------------------- Stoichiometry Ar2 Framework group D*H[C*(Ar.Ar)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 18 0 0.000000 0.000000 1.515981 2 18 0 0.000000 0.000000 -1.515981 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 2.7513672 2.7513672 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 19 symmetry adapted cartesian basis functions of AG symmetry. There are 2 symmetry adapted cartesian basis functions of B1G symmetry. There are 8 symmetry adapted cartesian basis functions of B2G symmetry. There are 8 symmetry adapted cartesian basis functions of B3G symmetry. There are 2 symmetry adapted cartesian basis functions of AU symmetry. There are 19 symmetry adapted cartesian basis functions of B1U symmetry. There are 8 symmetry adapted cartesian basis functions of B2U symmetry. There are 8 symmetry adapted cartesian basis functions of B3U symmetry. There are 17 symmetry adapted basis functions of AG symmetry. There are 2 symmetry adapted basis functions of B1G symmetry. There are 8 symmetry adapted basis functions of B2G symmetry. There are 8 symmetry adapted basis functions of B3G symmetry. There are 2 symmetry adapted basis functions of AU symmetry. There are 17 symmetry adapted basis functions of B1U symmetry. There are 8 symmetry adapted basis functions of B2U symmetry. There are 8 symmetry adapted basis functions of B3U symmetry. 70 basis functions, 118 primitive gaussians, 74 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 56.5486848627 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 56.5474016031 Hartrees. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 1.91D-02 NBF= 17 2 8 8 2 17 8 8 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 17 2 8 8 2 17 8 8 Initial guess from the checkpoint file: "/scratch/webmo-1704971/387997/Gau-1307284.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGU) (SGG) (SGU) (SGG) (PIG) (PIG) (PIU) (PIU) (SGU) (SGG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) Virtual (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (SGG) (PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU) (SGU) (PIG) (PIG) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (SGG) (SGU) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGG) (PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU) (PIG) (PIG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGU) (PIG) (PIG) (SGG) (SGG) (SGU) ExpMin= 6.00D-02 ExpMax= 1.18D+05 ExpMxC= 4.03D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=17460553. 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) = -1055.10458951 A.U. after 9 cycles NFock= 9 Conv=0.26D-08 -V/T= 2.0027 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 18 0.000000000 0.000000000 -0.008616484 2 18 -0.000000000 -0.000000000 0.008616484 ------------------------------------------------------------------- Cartesian Forces: Max 0.008616484 RMS 0.004974729 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008616484 RMS 0.008616484 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= -3.56D-03 DEPred=-2.66D-03 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.34D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R1 0.02371 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 1.750 exceeds DXMaxT= 0.505 scaled by 0.577 Quartic linear search produced a step of 3.36359. Iteration 1 RMS(Cart)= 0.14142136 RMS(Int)= 0.80907570 Iteration 2 RMS(Cart)= 0.14142136 RMS(Int)= 0.60907570 Iteration 3 RMS(Cart)= 0.14142136 RMS(Int)= 0.40907570 Iteration 4 RMS(Cart)= 0.14142136 RMS(Int)= 0.20907570 Iteration 5 RMS(Cart)= 0.14142136 RMS(Int)= 0.00907570 Iteration 6 RMS(Cart)= 0.00641749 RMS(Int)= 0.00000000 Iteration 7 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.78D-15 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.72958 0.00862 1.00908 0.00000 1.00908 6.73865 Item Value Threshold Converged? Maximum Force 0.008616 0.000450 NO RMS Force 0.008616 0.000300 NO Maximum Displacement 0.504538 0.001800 NO RMS Displacement 0.713524 0.001200 NO Predicted change in Energy=-3.376076D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 18 0 0.000000 0.000000 -0.346367 2 18 0 0.000000 0.000000 3.219575 --------------------------------------------------------------------- Stoichiometry Ar2 Framework group D*H[C*(Ar.Ar)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 18 0 0.000000 0.000000 1.782971 2 18 0 0.000000 0.000000 -1.782971 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 1.9890583 1.9890583 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 19 symmetry adapted cartesian basis functions of AG symmetry. There are 2 symmetry adapted cartesian basis functions of B1G symmetry. There are 8 symmetry adapted cartesian basis functions of B2G symmetry. There are 8 symmetry adapted cartesian basis functions of B3G symmetry. There are 2 symmetry adapted cartesian basis functions of AU symmetry. There are 19 symmetry adapted cartesian basis functions of B1U symmetry. There are 8 symmetry adapted cartesian basis functions of B2U symmetry. There are 8 symmetry adapted cartesian basis functions of B3U symmetry. There are 17 symmetry adapted basis functions of AG symmetry. There are 2 symmetry adapted basis functions of B1G symmetry. There are 8 symmetry adapted basis functions of B2G symmetry. There are 8 symmetry adapted basis functions of B3G symmetry. There are 2 symmetry adapted basis functions of AU symmetry. There are 17 symmetry adapted basis functions of B1U symmetry. There are 8 symmetry adapted basis functions of B2U symmetry. There are 8 symmetry adapted basis functions of B3U symmetry. 70 basis functions, 118 primitive gaussians, 74 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 48.0808333745 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 48.0799771508 Hartrees. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 2.34D-02 NBF= 17 2 8 8 2 17 8 8 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 17 2 8 8 2 17 8 8 Initial guess from the checkpoint file: "/scratch/webmo-1704971/387997/Gau-1307284.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGU) (SGG) (SGU) (SGG) (PIG) (PIG) (PIU) (PIU) (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) Virtual (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (SGG) (PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU) (PIG) (PIG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (SGG) (SGU) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGU) (PIG) (PIG) (SGG) (SGG) (SGU) ExpMin= 6.00D-02 ExpMax= 1.18D+05 ExpMxC= 4.03D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=17460553. 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) = -1055.10802483 A.U. after 8 cycles NFock= 8 Conv=0.94D-08 -V/T= 2.0027 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 18 0.000000000 0.000000000 -0.000641442 2 18 -0.000000000 -0.000000000 0.000641442 ------------------------------------------------------------------- Cartesian Forces: Max 0.000641442 RMS 0.000370337 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000641442 RMS 0.000641442 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 2 3 The second derivative matrix: R1 R1 0.00790 ITU= 0 1 Use linear search instead of GDIIS. Linear search step of 1.026 exceeds DXMaxT= 0.505 scaled by 0.984 Quartic linear search produced a step of 1.00000. Iteration 1 RMS(Cart)= 0.14142136 RMS(Int)= 0.80907570 Iteration 2 RMS(Cart)= 0.14142136 RMS(Int)= 0.60907570 Iteration 3 RMS(Cart)= 0.14142136 RMS(Int)= 0.40907570 Iteration 4 RMS(Cart)= 0.14142136 RMS(Int)= 0.20907570 Iteration 5 RMS(Cart)= 0.14142136 RMS(Int)= 0.00907570 Iteration 6 RMS(Cart)= 0.00641749 RMS(Int)= 0.00000000 Iteration 7 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.89D-16 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.73865 0.00064 1.00908 0.00000 1.00908 7.74773 Item Value Threshold Converged? Maximum Force 0.000641 0.000450 NO RMS Force 0.000641 0.000300 NO Maximum Displacement 0.504538 0.001800 NO RMS Displacement 0.713524 0.001200 NO Predicted change in Energy=-3.376447D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 18 0 0.000000 0.000000 -0.613356 2 18 0 0.000000 0.000000 3.486564 --------------------------------------------------------------------- Stoichiometry Ar2 Framework group D*H[C*(Ar.Ar)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 18 0 0.000000 0.000000 2.049960 2 18 0 0.000000 0.000000 -2.049960 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 1.5046825 1.5046825 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 19 symmetry adapted cartesian basis functions of AG symmetry. There are 2 symmetry adapted cartesian basis functions of B1G symmetry. There are 8 symmetry adapted cartesian basis functions of B2G symmetry. There are 8 symmetry adapted cartesian basis functions of B3G symmetry. There are 2 symmetry adapted cartesian basis functions of AU symmetry. There are 19 symmetry adapted cartesian basis functions of B1U symmetry. There are 8 symmetry adapted cartesian basis functions of B2U symmetry. There are 8 symmetry adapted cartesian basis functions of B3U symmetry. There are 17 symmetry adapted basis functions of AG symmetry. There are 2 symmetry adapted basis functions of B1G symmetry. There are 8 symmetry adapted basis functions of B2G symmetry. There are 8 symmetry adapted basis functions of B3G symmetry. There are 2 symmetry adapted basis functions of AU symmetry. There are 17 symmetry adapted basis functions of B1U symmetry. There are 8 symmetry adapted basis functions of B2U symmetry. There are 8 symmetry adapted basis functions of B3U symmetry. 70 basis functions, 118 primitive gaussians, 74 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 41.8187133155 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 41.8182468543 Hartrees. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 2.59D-02 NBF= 17 2 8 8 2 17 8 8 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 17 2 8 8 2 17 8 8 Initial guess from the checkpoint file: "/scratch/webmo-1704971/387997/Gau-1307284.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGU) (SGG) (SGU) (SGG) (PIG) (PIG) (PIU) (PIU) (SGU) (SGG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) Virtual (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) (PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU) (PIG) (PIG) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) ExpMin= 6.00D-02 ExpMax= 1.18D+05 ExpMxC= 4.03D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=17460553. 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) = -1055.10807915 A.U. after 7 cycles NFock= 7 Conv=0.84D-08 -V/T= 2.0027 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 18 0.000000000 0.000000000 0.000162141 2 18 -0.000000000 -0.000000000 -0.000162141 ------------------------------------------------------------------- Cartesian Forces: Max 0.000162141 RMS 0.000093612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000162141 RMS 0.000162141 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 3 4 The second derivative matrix: R1 R1 0.00080 ITU= 0 0 Eigenvalues --- 0.00080 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-3.17469699D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.79823 0.20177 Iteration 1 RMS(Cart)= 0.14142136 RMS(Int)= 0.00360393 Iteration 2 RMS(Cart)= 0.00254836 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.88D-16 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.74773 -0.00016 -0.20360 0.00000 -0.20360 7.54412 Item Value Threshold Converged? Maximum Force 0.000162 0.000450 YES RMS Force 0.000162 0.000300 YES Maximum Displacement 0.101802 0.001800 NO RMS Displacement 0.143970 0.001200 NO Predicted change in Energy=-1.650629D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 18 0 0.000000 0.000000 -0.559485 2 18 0 0.000000 0.000000 3.432693 --------------------------------------------------------------------- Stoichiometry Ar2 Framework group D*H[C*(Ar.Ar)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 18 0 0.000000 0.000000 1.996089 2 18 0 0.000000 0.000000 -1.996089 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 1.5869964 1.5869964 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 19 symmetry adapted cartesian basis functions of AG symmetry. There are 2 symmetry adapted cartesian basis functions of B1G symmetry. There are 8 symmetry adapted cartesian basis functions of B2G symmetry. There are 8 symmetry adapted cartesian basis functions of B3G symmetry. There are 2 symmetry adapted cartesian basis functions of AU symmetry. There are 19 symmetry adapted cartesian basis functions of B1U symmetry. There are 8 symmetry adapted cartesian basis functions of B2U symmetry. There are 8 symmetry adapted cartesian basis functions of B3U symmetry. There are 17 symmetry adapted basis functions of AG symmetry. There are 2 symmetry adapted basis functions of B1G symmetry. There are 8 symmetry adapted basis functions of B2G symmetry. There are 8 symmetry adapted basis functions of B3G symmetry. There are 2 symmetry adapted basis functions of AU symmetry. There are 17 symmetry adapted basis functions of B1U symmetry. There are 8 symmetry adapted basis functions of B2U symmetry. There are 8 symmetry adapted basis functions of B3U symmetry. 70 basis functions, 118 primitive gaussians, 74 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 42.9473340565 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 42.9468011976 Hartrees. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 2.55D-02 NBF= 17 2 8 8 2 17 8 8 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 17 2 8 8 2 17 8 8 Initial guess from the checkpoint file: "/scratch/webmo-1704971/387997/Gau-1307284.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGU) (SGG) (SGU) (SGG) (PIG) (PIG) (PIU) (PIU) (SGU) (SGG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) Virtual (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (DLTG) (DLTG) (DLTU) (DLTU) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) (DLTG) (DLTG) (DLTU) (DLTU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) (SGG) (SGU) ExpMin= 6.00D-02 ExpMax= 1.18D+05 ExpMxC= 4.03D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=17460553. 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) = -1055.10811157 A.U. after 7 cycles NFock= 7 Conv=0.15D-08 -V/T= 2.0027 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 18 0.000000000 0.000000000 0.000157181 2 18 -0.000000000 -0.000000000 -0.000157181 ------------------------------------------------------------------- Cartesian Forces: Max 0.000157181 RMS 0.000090748 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000157181 RMS 0.000157181 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 4 5 DE= -3.24D-05 DEPred=-1.65D-05 R= 1.96D+00 TightC=F SS= 1.41D+00 RLast= 2.04D-01 DXNew= 8.4853D-01 6.1081D-01 Trust test= 1.96D+00 RLast= 2.04D-01 DXMaxT set to 6.11D-01 The second derivative matrix: R1 R1 0.00002 ITU= 1 0 Eigenvalues --- 0.00002 Eigenvalue 1 is 2.44D-05 Eigenvector: R1 1 1.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-1.14941662D-04. DidBck=F Rises=F En-DIIS coefs: 1.00000 0.00000 Maximum step size ( 0.611) exceeded in Quadratic search. -- Step size scaled by 0.835 Iteration 1 RMS(Cart)= 0.14142136 RMS(Int)= 0.41081180 Iteration 2 RMS(Cart)= 0.14142136 RMS(Int)= 0.21081180 Iteration 3 RMS(Cart)= 0.14142136 RMS(Int)= 0.01081180 Iteration 4 RMS(Cart)= 0.00764509 RMS(Int)= 0.00000000 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.78D-15 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.54412 -0.00016 0.00000 -0.61081 -0.61081 6.93331 Item Value Threshold Converged? Maximum Force 0.000157 0.000450 YES RMS Force 0.000157 0.000300 YES Maximum Displacement 0.305406 0.001800 NO RMS Displacement 0.431909 0.001200 NO Predicted change in Energy=-9.146289D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 18 0 0.000000 0.000000 -0.397871 2 18 0 0.000000 0.000000 3.271079 --------------------------------------------------------------------- Stoichiometry Ar2 Framework group D*H[C*(Ar.Ar)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 18 0 0.000000 0.000000 1.834475 2 18 0 0.000000 0.000000 -1.834475 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 1.8789364 1.8789364 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 19 symmetry adapted cartesian basis functions of AG symmetry. There are 2 symmetry adapted cartesian basis functions of B1G symmetry. There are 8 symmetry adapted cartesian basis functions of B2G symmetry. There are 8 symmetry adapted cartesian basis functions of B3G symmetry. There are 2 symmetry adapted cartesian basis functions of AU symmetry. There are 19 symmetry adapted cartesian basis functions of B1U symmetry. There are 8 symmetry adapted cartesian basis functions of B2U symmetry. There are 8 symmetry adapted cartesian basis functions of B3U symmetry. There are 17 symmetry adapted basis functions of AG symmetry. There are 2 symmetry adapted basis functions of B1G symmetry. There are 8 symmetry adapted basis functions of B2G symmetry. There are 8 symmetry adapted basis functions of B3G symmetry. There are 2 symmetry adapted basis functions of AU symmetry. There are 17 symmetry adapted basis functions of B1U symmetry. There are 8 symmetry adapted basis functions of B2U symmetry. There are 8 symmetry adapted basis functions of B3U symmetry. 70 basis functions, 118 primitive gaussians, 74 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 46.7309137761 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 46.7301426669 Hartrees. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 2.40D-02 NBF= 17 2 8 8 2 17 8 8 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 17 2 8 8 2 17 8 8 Initial guess from the checkpoint file: "/scratch/webmo-1704971/387997/Gau-1307284.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGU) (SGG) (SGU) (SGG) (PIG) (PIG) (PIU) (PIU) (SGU) (SGG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) Virtual (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (DLTG) (DLTG) (DLTU) (DLTU) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) (DLTG) (DLTG) (DLTU) (DLTU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) (SGG) (SGU) ExpMin= 6.00D-02 ExpMax= 1.18D+05 ExpMxC= 4.03D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=17460553. 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) = -1055.10811098 A.U. after 7 cycles NFock= 7 Conv=0.65D-08 -V/T= 2.0027 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 18 0.000000000 0.000000000 -0.000280392 2 18 -0.000000000 -0.000000000 0.000280392 ------------------------------------------------------------------- Cartesian Forces: Max 0.000280392 RMS 0.000161884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000280392 RMS 0.000280392 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 DE= 5.95D-07 DEPred=-9.15D-05 R=-6.50D-03 Trust test=-6.50D-03 RLast= 6.11D-01 DXMaxT set to 3.05D-01 The second derivative matrix: R1 R1 0.00072 ITU= -1 1 Eigenvalues --- 0.00072 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 RFO step: Lambda=-9.66943231D-05. DidBck=T Rises=T En-DIIS coefs: 0.49889 0.50111 Iteration 1 RMS(Cart)= 0.14142136 RMS(Int)= 0.18125554 Iteration 2 RMS(Cart)= 0.12816702 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.22D-16 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.93331 0.00028 0.30609 0.07517 0.38126 7.31457 Item Value Threshold Converged? Maximum Force 0.000280 0.000450 YES RMS Force 0.000280 0.000300 YES Maximum Displacement 0.190628 0.001800 NO RMS Displacement 0.269588 0.001200 NO Predicted change in Energy=-5.483602D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 18 0 0.000000 0.000000 -0.498747 2 18 0 0.000000 0.000000 3.371955 --------------------------------------------------------------------- Stoichiometry Ar2 Framework group D*H[C*(Ar.Ar)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 18 0 0.000000 0.000000 1.935351 2 18 0 0.000000 0.000000 -1.935351 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 1.6881703 1.6881703 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 19 symmetry adapted cartesian basis functions of AG symmetry. There are 2 symmetry adapted cartesian basis functions of B1G symmetry. There are 8 symmetry adapted cartesian basis functions of B2G symmetry. There are 8 symmetry adapted cartesian basis functions of B3G symmetry. There are 2 symmetry adapted cartesian basis functions of AU symmetry. There are 19 symmetry adapted cartesian basis functions of B1U symmetry. There are 8 symmetry adapted cartesian basis functions of B2U symmetry. There are 8 symmetry adapted cartesian basis functions of B3U symmetry. There are 17 symmetry adapted basis functions of AG symmetry. There are 2 symmetry adapted basis functions of B1G symmetry. There are 8 symmetry adapted basis functions of B2G symmetry. There are 8 symmetry adapted basis functions of B3G symmetry. There are 2 symmetry adapted basis functions of AU symmetry. There are 17 symmetry adapted basis functions of B1U symmetry. There are 8 symmetry adapted basis functions of B2U symmetry. There are 8 symmetry adapted basis functions of B3U symmetry. 70 basis functions, 118 primitive gaussians, 74 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 44.2951689666 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 44.2945529529 Hartrees. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 2.51D-02 NBF= 17 2 8 8 2 17 8 8 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 17 2 8 8 2 17 8 8 Initial guess from the checkpoint file: "/scratch/webmo-1704971/387997/Gau-1307284.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGU) (SGG) (SGU) (SGG) (PIG) (PIG) (PIU) (PIU) (SGU) (SGG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) Virtual (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) (PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU) (PIG) (PIG) (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) (SGG) (SGU) ExpMin= 6.00D-02 ExpMax= 1.18D+05 ExpMxC= 4.03D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=17460553. 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) = -1055.10814151 A.U. after 7 cycles NFock= 7 Conv=0.50D-08 -V/T= 2.0027 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 18 0.000000000 0.000000000 0.000082606 2 18 -0.000000000 -0.000000000 -0.000082606 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082606 RMS 0.000047693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000082606 RMS 0.000082606 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 DE= -3.05D-05 DEPred=-5.48D-05 R= 5.57D-01 TightC=F SS= 1.41D+00 RLast= 3.81D-01 DXNew= 5.1363D-01 1.1438D+00 Trust test= 5.57D-01 RLast= 3.81D-01 DXMaxT set to 5.14D-01 The second derivative matrix: R1 R1 0.00095 ITU= 1 -1 Eigenvalues --- 0.00095 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 RFO step: Lambda=-7.11387804D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.77243 0.22757 Iteration 1 RMS(Cart)= 0.06134943 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.66D-18 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.31457 -0.00008 -0.08676 0.00000 -0.08676 7.22781 Item Value Threshold Converged? Maximum Force 0.000083 0.000450 YES RMS Force 0.000083 0.000300 YES Maximum Displacement 0.043381 0.001800 NO RMS Displacement 0.061349 0.001200 NO Predicted change in Energy=-3.583515D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 18 0 0.000000 0.000000 -0.475791 2 18 0 0.000000 0.000000 3.348999 --------------------------------------------------------------------- Stoichiometry Ar2 Framework group D*H[C*(Ar.Ar)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 18 0 0.000000 0.000000 1.912395 2 18 0 0.000000 0.000000 -1.912395 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 1.7289425 1.7289425 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 19 symmetry adapted cartesian basis functions of AG symmetry. There are 2 symmetry adapted cartesian basis functions of B1G symmetry. There are 8 symmetry adapted cartesian basis functions of B2G symmetry. There are 8 symmetry adapted cartesian basis functions of B3G symmetry. There are 2 symmetry adapted cartesian basis functions of AU symmetry. There are 19 symmetry adapted cartesian basis functions of B1U symmetry. There are 8 symmetry adapted cartesian basis functions of B2U symmetry. There are 8 symmetry adapted cartesian basis functions of B3U symmetry. There are 17 symmetry adapted basis functions of AG symmetry. There are 2 symmetry adapted basis functions of B1G symmetry. There are 8 symmetry adapted basis functions of B2G symmetry. There are 8 symmetry adapted basis functions of B3G symmetry. There are 2 symmetry adapted basis functions of AU symmetry. There are 17 symmetry adapted basis functions of B1U symmetry. There are 8 symmetry adapted basis functions of B2U symmetry. There are 8 symmetry adapted basis functions of B3U symmetry. 70 basis functions, 118 primitive gaussians, 74 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 44.8268796484 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 44.8262300512 Hartrees. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 2.49D-02 NBF= 17 2 8 8 2 17 8 8 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 17 2 8 8 2 17 8 8 Initial guess from the checkpoint file: "/scratch/webmo-1704971/387997/Gau-1307284.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGU) (SGG) (SGU) (SGG) (PIG) (PIG) (PIU) (PIU) (SGU) (SGG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) Virtual (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) (DLTG) (DLTG) (DLTU) (DLTU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) (SGG) (SGU) ExpMin= 6.00D-02 ExpMax= 1.18D+05 ExpMxC= 4.03D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=17460553. 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) = -1055.10814612 A.U. after 5 cycles NFock= 5 Conv=0.73D-08 -V/T= 2.0027 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 18 0.000000000 0.000000000 0.000020819 2 18 -0.000000000 -0.000000000 -0.000020819 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020819 RMS 0.000012020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000020819 RMS 0.000020819 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 DE= -4.61D-06 DEPred=-3.58D-06 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 8.68D-02 DXNew= 8.6382D-01 2.6028D-01 Trust test= 1.29D+00 RLast= 8.68D-02 DXMaxT set to 5.14D-01 The second derivative matrix: R1 R1 0.00071 ITU= 1 1 Eigenvalues --- 0.00071 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 RFO step: Lambda=-6.08121946D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.33695 -0.33695 Iteration 1 RMS(Cart)= 0.02067186 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.95D-19 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.22781 -0.00002 -0.02923 -0.00000 -0.02923 7.19857 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.014617 0.001800 NO RMS Displacement 0.020672 0.001200 NO Predicted change in Energy=-3.043206D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 18 0 0.000000 0.000000 -0.468056 2 18 0 0.000000 0.000000 3.341264 --------------------------------------------------------------------- Stoichiometry Ar2 Framework group D*H[C*(Ar.Ar)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 18 0 0.000000 0.000000 1.904660 2 18 0 0.000000 0.000000 -1.904660 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 1.7430140 1.7430140 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 19 symmetry adapted cartesian basis functions of AG symmetry. There are 2 symmetry adapted cartesian basis functions of B1G symmetry. There are 8 symmetry adapted cartesian basis functions of B2G symmetry. There are 8 symmetry adapted cartesian basis functions of B3G symmetry. There are 2 symmetry adapted cartesian basis functions of AU symmetry. There are 19 symmetry adapted cartesian basis functions of B1U symmetry. There are 8 symmetry adapted cartesian basis functions of B2U symmetry. There are 8 symmetry adapted cartesian basis functions of B3U symmetry. There are 17 symmetry adapted basis functions of AG symmetry. There are 2 symmetry adapted basis functions of B1G symmetry. There are 8 symmetry adapted basis functions of B2G symmetry. There are 8 symmetry adapted basis functions of B3G symmetry. There are 2 symmetry adapted basis functions of AU symmetry. There are 17 symmetry adapted basis functions of B1U symmetry. There are 8 symmetry adapted basis functions of B2U symmetry. There are 8 symmetry adapted basis functions of B3U symmetry. 70 basis functions, 118 primitive gaussians, 74 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 45.0089280156 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 45.0082668545 Hartrees. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 2.48D-02 NBF= 17 2 8 8 2 17 8 8 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 17 2 8 8 2 17 8 8 Initial guess from the checkpoint file: "/scratch/webmo-1704971/387997/Gau-1307284.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGU) (SGG) (SGU) (SGG) (PIG) (PIG) (PIU) (PIU) (SGU) (SGG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) Virtual (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) (DLTG) (DLTG) (DLTU) (DLTU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) (SGG) (SGU) Keep R1 ints in memory in symmetry-blocked form, NReq=17460553. 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) = -1055.10814638 A.U. after 4 cycles NFock= 4 Conv=0.31D-08 -V/T= 2.0027 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 18 0.000000000 0.000000000 -0.000003646 2 18 -0.000000000 -0.000000000 0.000003646 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003646 RMS 0.000002105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000003646 RMS 0.000003646 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 DE= -2.55D-07 DEPred=-3.04D-07 R= 8.38D-01 Trust test= 8.38D-01 RLast= 2.92D-02 DXMaxT set to 5.14D-01 The second derivative matrix: R1 R1 0.00084 ITU= 0 1 Eigenvalues --- 0.00084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 RFO step: Lambda=-1.58847483D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.85097 0.14903 Iteration 1 RMS(Cart)= 0.00308071 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.33D-19 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.19857 0.00000 0.00436 0.00000 0.00436 7.20293 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.002178 0.001800 NO RMS Displacement 0.003081 0.001200 NO Predicted change in Energy=-7.942525D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 18 0 0.000000 0.000000 -0.469209 2 18 0 0.000000 0.000000 3.342417 --------------------------------------------------------------------- Stoichiometry Ar2 Framework group D*H[C*(Ar.Ar)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 18 0 0.000000 0.000000 1.905813 2 18 0 0.000000 0.000000 -1.905813 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 1.7409060 1.7409060 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 19 symmetry adapted cartesian basis functions of AG symmetry. There are 2 symmetry adapted cartesian basis functions of B1G symmetry. There are 8 symmetry adapted cartesian basis functions of B2G symmetry. There are 8 symmetry adapted cartesian basis functions of B3G symmetry. There are 2 symmetry adapted cartesian basis functions of AU symmetry. There are 19 symmetry adapted cartesian basis functions of B1U symmetry. There are 8 symmetry adapted cartesian basis functions of B2U symmetry. There are 8 symmetry adapted cartesian basis functions of B3U symmetry. There are 17 symmetry adapted basis functions of AG symmetry. There are 2 symmetry adapted basis functions of B1G symmetry. There are 8 symmetry adapted basis functions of B2G symmetry. There are 8 symmetry adapted basis functions of B3G symmetry. There are 2 symmetry adapted basis functions of AU symmetry. There are 17 symmetry adapted basis functions of B1U symmetry. There are 8 symmetry adapted basis functions of B2U symmetry. There are 8 symmetry adapted basis functions of B3U symmetry. 70 basis functions, 118 primitive gaussians, 74 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 44.9817038142 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 44.9810443841 Hartrees. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 2.48D-02 NBF= 17 2 8 8 2 17 8 8 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 17 2 8 8 2 17 8 8 Initial guess from the checkpoint file: "/scratch/webmo-1704971/387997/Gau-1307284.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGU) (SGG) (SGU) (SGG) (PIG) (PIG) (PIU) (PIU) (SGU) (SGG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) Virtual (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) (DLTG) (DLTG) (DLTU) (DLTU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) (SGG) (SGU) Keep R1 ints in memory in symmetry-blocked form, NReq=17460553. 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) = -1055.10814638 A.U. after 4 cycles NFock= 4 Conv=0.50D-09 -V/T= 2.0027 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 18 0.000000000 0.000000000 0.000000101 2 18 -0.000000000 -0.000000000 -0.000000101 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000101 RMS 0.000000058 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000000101 RMS 0.000000101 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 DE= -7.71D-09 DEPred=-7.94D-09 R= 9.71D-01 Trust test= 9.71D-01 RLast= 4.36D-03 DXMaxT set to 5.14D-01 The second derivative matrix: R1 R1 0.00086 ITU= 0 0 Eigenvalues --- 0.00086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 RFO step: Lambda=-1.18530931D-11. DidBck=F Rises=F RFO-DIIS coefs: 0.97305 0.02695 Iteration 1 RMS(Cart)= 0.00008301 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.59D-21 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.20293 -0.00000 -0.00012 0.00000 -0.00012 7.20281 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000059 0.001800 YES RMS Displacement 0.000083 0.001200 YES Predicted change in Energy=-5.926547D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.8116 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 18 0 0.000000 0.000000 -0.469209 2 18 0 0.000000 0.000000 3.342417 --------------------------------------------------------------------- Stoichiometry Ar2 Framework group D*H[C*(Ar.Ar)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 18 0 0.000000 0.000000 1.905813 2 18 0 0.000000 0.000000 -1.905813 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 1.7409060 1.7409060 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (SGU) (SGG) (SGU) (SGG) (PIG) (PIG) (PIU) (PIU) (SGU) (SGG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) Virtual (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) (DLTG) (DLTG) (DLTU) (DLTU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -115.12503-115.12503 -11.14561 -11.14560 -8.69814 Alpha occ. eigenvalues -- -8.69814 -8.69814 -8.69814 -8.69813 -8.69813 Alpha occ. eigenvalues -- -0.97151 -0.97040 -0.43509 -0.42998 -0.42998 Alpha occ. eigenvalues -- -0.42824 -0.42824 -0.42321 Alpha virt. eigenvalues -- 0.02744 0.05481 0.07532 0.07532 0.10575 Alpha virt. eigenvalues -- 0.11059 0.11059 0.16385 0.46256 0.48033 Alpha virt. eigenvalues -- 0.48033 0.48090 0.48090 0.48099 0.48100 Alpha virt. eigenvalues -- 0.48219 0.48219 0.51014 0.53550 0.55016 Alpha virt. eigenvalues -- 0.55016 0.56985 0.56985 0.61298 0.99848 Alpha virt. eigenvalues -- 1.03501 2.34533 2.37458 2.37458 2.39889 Alpha virt. eigenvalues -- 2.39889 2.44597 2.52372 2.52373 2.52382 Alpha virt. eigenvalues -- 2.52383 2.52391 2.52391 2.52715 2.52715 Alpha virt. eigenvalues -- 2.53046 2.55910 10.61759 10.65157 13.36853 Alpha virt. eigenvalues -- 13.39774 13.39774 13.43209 13.43209 13.50866 Alpha virt. eigenvalues -- 243.33985 243.38159 Condensed to atoms (all electrons): 1 2 1 Ar 18.000163 -0.000163 2 Ar -0.000163 18.000163 Mulliken charges: 1 1 Ar 0.000000 2 Ar 0.000000 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Ar 0.000000 2 Ar 0.000000 Electronic spatial extent (au): = 519.3828 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= -0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.5057 YY= -23.5057 ZZ= -23.5266 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0070 YY= 0.0070 ZZ= -0.0140 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.0000 ZZZ= -0.0000 XYY= -0.0000 XXY= -0.0000 XXZ= -0.0000 XZZ= -0.0000 YZZ= 0.0000 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -22.6894 YYYY= -22.6894 ZZZZ= -535.0396 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.5631 XXZZ= -92.9463 YYZZ= -92.9463 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.498104438412D+01 E-N=-2.598606474023D+03 KE= 1.052231526184D+03 Symmetry AG KE= 4.188869314045D+02 Symmetry B1G KE= 3.554600585998D-38 Symmetry B2G KE= 5.355118974886D+01 Symmetry B3G KE= 5.355118974886D+01 Symmetry AU KE= 3.714082067419D-38 Symmetry B1U KE= 4.192649325877D+02 Symmetry B2U KE= 5.348864134682D+01 Symmetry B3U KE= 5.348864134682D+01 B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: Ar Ar,1,B1 Variables: B1=3.81162566 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\Ar2\ESSELMAN\20-Jun-202 6\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ EmpiricalDispersion=GD3BJ\\Ar2 ar gon dimer\\0,1\Ar,0.,0.,-0.4692088283\Ar,0.,0.,3.3424168283\\Version=E S64L-G16RevC.01\State=1-SGG\HF=-1055.1081464\RMSD=4.953e-10\RMSF=5.829 e-08\Dipole=0.,0.,0.\Quadrupole=0.0051976,0.0051976,-0.0103953,0.,0.,0 .\PG=D*H [C*(Ar1.Ar1)]\\@ The archive entry for this job was punched. THOSE WITH THE GOLD MAKE THE RULES. -- PETER'S GOLDEN RULE Job cpu time: 0 days 0 hours 2 minutes 39.2 seconds. Elapsed time: 0 days 0 hours 0 minutes 12.9 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Sat Jun 20 09:44:47 2026. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,124=41,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/387997/Gau-1307284.chk" --------------- Ar2 argon dimer --------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). Ar,0,0.,0.,-0.4692088283 Ar,0,0.,0.,3.3424168283 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.8116 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 18 0 0.000000 0.000000 -0.469209 2 18 0 0.000000 0.000000 3.342417 --------------------------------------------------------------------- Stoichiometry Ar2 Framework group D*H[C*(Ar.Ar)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 18 0 0.000000 0.000000 1.905813 2 18 0 0.000000 0.000000 -1.905813 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 1.7409060 1.7409060 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 19 symmetry adapted cartesian basis functions of AG symmetry. There are 2 symmetry adapted cartesian basis functions of B1G symmetry. There are 8 symmetry adapted cartesian basis functions of B2G symmetry. There are 8 symmetry adapted cartesian basis functions of B3G symmetry. There are 2 symmetry adapted cartesian basis functions of AU symmetry. There are 19 symmetry adapted cartesian basis functions of B1U symmetry. There are 8 symmetry adapted cartesian basis functions of B2U symmetry. There are 8 symmetry adapted cartesian basis functions of B3U symmetry. There are 17 symmetry adapted basis functions of AG symmetry. There are 2 symmetry adapted basis functions of B1G symmetry. There are 8 symmetry adapted basis functions of B2G symmetry. There are 8 symmetry adapted basis functions of B3G symmetry. There are 2 symmetry adapted basis functions of AU symmetry. There are 17 symmetry adapted basis functions of B1U symmetry. There are 8 symmetry adapted basis functions of B2U symmetry. There are 8 symmetry adapted basis functions of B3U symmetry. 70 basis functions, 118 primitive gaussians, 74 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 44.9817038142 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 44.9810443841 Hartrees. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 2.48D-02 NBF= 17 2 8 8 2 17 8 8 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 17 2 8 8 2 17 8 8 Initial guess from the checkpoint file: "/scratch/webmo-1704971/387997/Gau-1307284.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGU) (SGG) (SGU) (SGG) (PIG) (PIG) (PIU) (PIU) (SGU) (SGG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) Virtual (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) (DLTG) (DLTG) (DLTU) (DLTU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) (SGG) (SGU) Keep R1 ints in memory in symmetry-blocked form, NReq=17460553. 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) = -1055.10814638 A.U. after 1 cycles NFock= 1 Conv=0.21D-09 -V/T= 2.0027 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 70 NOA= 18 NOB= 18 NVA= 52 NVB= 52 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 3 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=17406616. There are 6 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 6. 6 vectors produced by pass 0 Test12= 1.56D-14 1.67D-08 XBig12= 7.75D+00 1.53D+00. AX will form 6 AO Fock derivatives at one time. 6 vectors produced by pass 1 Test12= 1.56D-14 1.67D-08 XBig12= 1.16D+00 6.51D-01. 6 vectors produced by pass 2 Test12= 1.56D-14 1.67D-08 XBig12= 4.00D-03 2.18D-02. 6 vectors produced by pass 3 Test12= 1.56D-14 1.67D-08 XBig12= 8.61D-06 1.18D-03. 4 vectors produced by pass 4 Test12= 1.56D-14 1.67D-08 XBig12= 1.20D-06 4.71D-04. 4 vectors produced by pass 5 Test12= 1.56D-14 1.67D-08 XBig12= 1.27D-09 1.24D-05. 1 vectors produced by pass 6 Test12= 1.56D-14 1.67D-08 XBig12= 7.77D-12 1.15D-06. 1 vectors produced by pass 7 Test12= 1.56D-14 1.67D-08 XBig12= 6.40D-14 9.39D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 34 with 6 vectors. Isotropic polarizability for W= 0.000000 16.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (SGU) (SGG) (SGU) (SGG) (PIG) (PIG) (PIU) (PIU) (SGU) (SGG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) Virtual (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) (DLTG) (DLTG) (DLTU) (DLTU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -115.12503-115.12503 -11.14561 -11.14560 -8.69814 Alpha occ. eigenvalues -- -8.69814 -8.69814 -8.69814 -8.69813 -8.69813 Alpha occ. eigenvalues -- -0.97151 -0.97040 -0.43509 -0.42998 -0.42998 Alpha occ. eigenvalues -- -0.42824 -0.42824 -0.42321 Alpha virt. eigenvalues -- 0.02744 0.05481 0.07532 0.07532 0.10575 Alpha virt. eigenvalues -- 0.11059 0.11059 0.16385 0.46256 0.48033 Alpha virt. eigenvalues -- 0.48033 0.48090 0.48090 0.48099 0.48100 Alpha virt. eigenvalues -- 0.48219 0.48219 0.51014 0.53550 0.55016 Alpha virt. eigenvalues -- 0.55016 0.56985 0.56985 0.61298 0.99848 Alpha virt. eigenvalues -- 1.03501 2.34533 2.37458 2.37458 2.39889 Alpha virt. eigenvalues -- 2.39889 2.44597 2.52372 2.52373 2.52382 Alpha virt. eigenvalues -- 2.52383 2.52391 2.52391 2.52715 2.52715 Alpha virt. eigenvalues -- 2.53046 2.55910 10.61759 10.65157 13.36853 Alpha virt. eigenvalues -- 13.39774 13.39774 13.43209 13.43209 13.50866 Alpha virt. eigenvalues -- 243.33985 243.38159 Condensed to atoms (all electrons): 1 2 1 Ar 18.000163 -0.000163 2 Ar -0.000163 18.000163 Mulliken charges: 1 1 Ar -0.000000 2 Ar -0.000000 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Ar -0.000000 2 Ar -0.000000 APT charges: 1 1 Ar -0.000000 2 Ar -0.000000 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Ar -0.000000 2 Ar -0.000000 Electronic spatial extent (au): = 519.3828 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.5057 YY= -23.5057 ZZ= -23.5266 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0070 YY= 0.0070 ZZ= -0.0140 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= -0.0000 XXY= 0.0000 XXZ= -0.0000 XZZ= -0.0000 YZZ= 0.0000 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -22.6894 YYYY= -22.6894 ZZZZ= -535.0396 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.5631 XXZZ= -92.9463 YYZZ= -92.9463 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.498104438412D+01 E-N=-2.598606473359D+03 KE= 1.052231525884D+03 Symmetry AG KE= 4.188869313293D+02 Symmetry B1G KE= 3.554604646114D-38 Symmetry B2G KE= 5.355118971011D+01 Symmetry B3G KE= 5.355118971011D+01 Symmetry AU KE= 3.714077814165D-38 Symmetry B1U KE= 4.192649325197D+02 Symmetry B2U KE= 5.348864130758D+01 Symmetry B3U KE= 5.348864130758D+01 Exact polarizability: 15.787 -0.000 15.787 0.000 -0.000 17.412 Approx polarizability: 22.120 -0.000 22.120 -0.000 -0.000 22.812 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -3.2324 -3.2324 -0.0074 -0.0060 -0.0013 33.6480 Diagonal vibrational polarizability: 0.0000000 0.0000000 0.0000000 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 SGG Frequencies -- 33.6480 Red. masses -- 39.9624 Frc consts -- 0.0267 IR Inten -- 0.0000 Atom AN X Y Z 1 18 -0.00 0.00 0.71 2 18 0.00 0.00 -0.71 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 18 and mass 39.96238 Atom 2 has atomic number 18 and mass 39.96238 Molecular mass: 79.92477 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- -0.000000 1036.667779 1036.667779 X -0.000000 1.000000 -0.000000 Y 0.000000 0.000000 1.000000 Z 1.000000 0.000000 -0.000000 This molecule is a prolate symmetric top. Rotational symmetry number 2. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperature (Kelvin) 0.08355 Rotational constant (GHZ): 1.740906 Zero-point vibrational energy 201.3 (Joules/Mol) 0.04810 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 48.41 (Kelvin) Zero-point correction= 0.000077 (Hartree/Particle) Thermal correction to Energy= 0.003307 Thermal correction to Enthalpy= 0.004251 Thermal correction to Gibbs Free Energy= -0.024978 Sum of electronic and zero-point Energies= -1055.108070 Sum of electronic and thermal Energies= -1055.104840 Sum of electronic and thermal Enthalpies= -1055.103895 Sum of electronic and thermal Free Energies= -1055.133124 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 2.075 6.951 61.517 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.050 Rotational 0.592 1.987 16.865 Vibrational 0.594 1.983 5.602 Vibration 1 0.594 1.983 5.602 Q Log10(Q) Ln(Q) Total Bot 0.308275D+12 11.488938 26.454257 Total V=0 0.334347D+12 11.524197 26.535444 Vib (Bot) 0.615184D+01 0.789005 1.816752 Vib (Bot) 1 0.615184D+01 0.789005 1.816752 Vib (V=0) 0.667213D+01 0.824264 1.897939 Vib (V=0) 1 0.667213D+01 0.824264 1.897939 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.280851D+08 7.448476 17.150750 Rotational 0.178425D+04 3.251457 7.486756 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 18 0.000000000 0.000000000 0.000000101 2 18 -0.000000000 -0.000000000 -0.000000101 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000101 RMS 0.000000058 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000101 RMS 0.000000101 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R1 0.00086 ITU= 0 Eigenvalues --- 0.00086 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00008338 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.61D-21 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.20293 -0.00000 0.00000 -0.00012 -0.00012 7.20281 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000059 0.001800 YES RMS Displacement 0.000083 0.001200 YES Predicted change in Energy=-5.951409D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.8116 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Dipole is zero, so no output in dipole orientation. ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.000000D+00 0.000000D+00 0.000000D+00 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.000000D+00 0.000000D+00 0.000000D+00 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.163286D+02 0.241964D+01 0.269222D+01 aniso 0.162461D+01 0.240742D+00 0.267862D+00 xx 0.157870D+02 0.233940D+01 0.260293D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.157870D+02 0.233940D+01 0.260293D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.174116D+02 0.258014D+01 0.287079D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\Ar2\ESSELMAN\20-Jun-202 6\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d ,p) Freq\\Ar2 argon dimer\\0,1\Ar,0.,0.,-0.4692088283\Ar,0.,0.,3.34241 68283\\Version=ES64L-G16RevC.01\State=1-SGG\HF=-1055.1081464\RMSD=2.05 7e-10\RMSF=5.828e-08\Thermal=0.0033067\ETot=-1055.1048397\HTot=-1055.1 038955\GTot=-1055.1331241\Dipole=0.,0.,0.\DipoleDeriv=0.,0.,0.,0.,0.,0 .,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.\Polar=15.7870288,0.,15.7870288,0 .,0.,17.4116387\Quadrupole=0.0051977,0.0051977,-0.0103954,0.,0.,0.\PG= D*H [C*(Ar1.Ar1)]\NImag=0\\-0.00000790,0.,-0.00000790,0.,0.,0.00085611 ,0.00000790,0.,0.,-0.00000790,0.,0.00000790,0.,0.,-0.00000790,0.,0.,-0 .00085611,0.,0.,0.00085611\\0.,0.,-0.00000010,0.,0.,0.00000010\\\@ The archive entry for this job was punched. LORD, MAN... WERE YE BUT WHYLES WHERE I AM, THE GENTILES YE WAD NE'ER ENVY 'EM. IT'S TRUE, THEY NEEDNA STARVE OR SWEAT, THRO' WINTER'S CAULD OR SIMMER'S HEAT... THEY'VE NAE SAIR WARK TO CRAZE THEIR BANES, AND FILL AULD AGE WITH GRIPS AN' GRANES... BUT HUMAN BODIES ARE SIC FOOLS FOR A' THEIR COLLEGES AND SCHOOLS, THAT WHEN NAE REAL ILLS PERPLEX THEM, THEY MAK ENOW THEMSELVES TO VEX THEM, AN' AYE THE LESS THEY HAE TO STURT THEM, IN LIKE PROPORTION LESS WILL HURT THEM.... (ROBERT BURNS 'THE TWA DOGS') Job cpu time: 0 days 0 hours 0 minutes 34.5 seconds. Elapsed time: 0 days 0 hours 0 minutes 2.6 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Sat Jun 20 09:44:49 2026.