Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/387998/Gau-1309417.inp" -scrdir="/scratch/webmo-1704971/387998/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1309418. 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; ----------------- Kr2 krypton dimer ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Kr Kr 1 B1 Variables: B1 2.87321 Add virtual bond connecting atoms Kr2 and Kr1 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 36 0 0.000000 0.000000 0.000000 2 36 0 0.000000 0.000000 2.873208 --------------------------------------------------------------------- Stoichiometry Kr2 Framework group D*H[C*(Kr.Kr)] 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 36 0 0.000000 0.000000 1.436604 2 36 0 0.000000 0.000000 -1.436604 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 1.4591218 1.4591218 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 29 symmetry adapted cartesian basis functions of AG symmetry. There are 4 symmetry adapted cartesian basis functions of B1G symmetry. There are 12 symmetry adapted cartesian basis functions of B2G symmetry. There are 12 symmetry adapted cartesian basis functions of B3G symmetry. There are 4 symmetry adapted cartesian basis functions of AU symmetry. There are 29 symmetry adapted cartesian basis functions of B1U symmetry. There are 12 symmetry adapted cartesian basis functions of B2U symmetry. There are 12 symmetry adapted cartesian basis functions of B3U symmetry. There are 25 symmetry adapted basis functions of AG symmetry. There are 4 symmetry adapted basis functions of B1G symmetry. There are 12 symmetry adapted basis functions of B2G symmetry. There are 12 symmetry adapted basis functions of B3G symmetry. There are 4 symmetry adapted basis functions of AU symmetry. There are 25 symmetry adapted basis functions of B1U symmetry. There are 12 symmetry adapted basis functions of B2U symmetry. There are 12 symmetry adapted basis functions of B3U symmetry. 106 basis functions, 200 primitive gaussians, 114 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 238.6926617747 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 = 238.6904793540 Hartrees. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 8.65D-03 NBF= 25 4 12 12 4 25 12 12 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 25 4 12 12 4 25 12 12 ExpMin= 4.00D-02 ExpMax= 4.56D+05 ExpMxC= 1.57D+04 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) (SGU) (SGG) (PIG) (PIG) (PIU) (PIU) (SGU) (SGG) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (PIG) (PIG) (PIU) (PIU) (DLTU) (DLTU) (DLTG) (DLTG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) Virtual (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (DLTG) (DLTG) (SGG) (DLTU) (DLTU) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) (DLTG) (DLTG) (PIU) (PIU) (DLTU) (DLTU) (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (DLTG) (DLTG) (PIU) (PIU) (DLTU) (DLTU) (PIG) (PIG) (SGU) (SGG) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) The electronic state of the initial guess is 1-SGG. Keep R1 ints in memory in symmetry-blocked form, NReq=31127198. 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) = -5507.48314092 A.U. after 9 cycles NFock= 9 Conv=0.12D-08 -V/T= 2.0011 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (SGU) (SGG) (SGU) (SGG) (PIG) (PIG) (PIU) (PIU) (SGU) (SGG) (SGU) (SGG) (PIG) (PIG) (PIU) (PIU) (SGU) (SGG) (DLTU) (DLTU) (DLTG) (DLTG) (PIG) (PIG) (PIU) (PIU) (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) Virtual (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (DLTG) (DLTG) (SGG) (DLTU) (DLTU) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) (DLTG) (DLTG) (PIU) (PIU) (DLTU) (DLTU) (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (DLTG) (DLTG) (PIU) (PIU) (DLTU) (DLTU) (PIG) (PIG) (SGU) (SGG) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -512.74222-512.74222 -67.12557 -67.12557 -60.70081 Alpha occ. eigenvalues -- -60.70081 -60.70081 -60.70081 -60.70061 -60.70061 Alpha occ. eigenvalues -- -9.64657 -9.64652 -7.34934 -7.34934 -7.34934 Alpha occ. eigenvalues -- -7.34934 -7.34897 -7.34897 -3.22251 -3.22251 Alpha occ. eigenvalues -- -3.22250 -3.22250 -3.22221 -3.22221 -3.22219 Alpha occ. eigenvalues -- -3.22219 -3.22218 -3.22213 -0.90397 -0.88144 Alpha occ. eigenvalues -- -0.43145 -0.39604 -0.39604 -0.37495 -0.37495 Alpha occ. eigenvalues -- -0.33585 Alpha virt. eigenvalues -- 0.00541 0.03196 0.04946 0.04946 0.07156 Alpha virt. eigenvalues -- 0.07636 0.07636 0.12000 0.19925 0.19925 Alpha virt. eigenvalues -- 0.23658 0.23659 0.26917 0.27869 0.27869 Alpha virt. eigenvalues -- 0.35646 0.35646 0.37464 0.41326 0.41326 Alpha virt. eigenvalues -- 0.46589 0.47210 0.47210 0.50283 0.68139 Alpha virt. eigenvalues -- 0.95264 1.42364 1.42364 1.42918 1.42918 Alpha virt. eigenvalues -- 1.46594 1.46594 1.54737 1.54737 1.58331 Alpha virt. eigenvalues -- 1.61096 1.99594 1.99594 2.01573 2.01573 Alpha virt. eigenvalues -- 2.01663 2.06516 5.41749 5.41750 5.43006 Alpha virt. eigenvalues -- 5.43006 5.44607 5.44608 5.49456 5.49456 Alpha virt. eigenvalues -- 5.50302 5.58411 8.09465 8.11463 8.11463 Alpha virt. eigenvalues -- 8.13856 8.13856 8.20818 8.57436 8.78970 Alpha virt. eigenvalues -- 60.10181 60.28068 297.45106 297.45106 297.45320 Alpha virt. eigenvalues -- 297.47213 297.47213 297.524881084.926051085.15191 Condensed to atoms (all electrons): 1 2 1 Kr 36.101772 -0.101772 2 Kr -0.101772 36.101772 Mulliken charges: 1 1 Kr -0.000000 2 Kr -0.000000 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Kr -0.000000 2 Kr -0.000000 Electronic spatial extent (au): = 610.4430 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= -35.4541 YY= -35.4541 ZZ= -36.4224 XY= -0.0000 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3228 YY= 0.3228 ZZ= -0.6456 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= -37.8146 YYYY= -37.8146 ZZZZ= -485.5394 XXXY= -0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -12.6049 XXZZ= -86.4266 YYZZ= -86.4266 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.386904793540D+02 E-N=-1.363897539710D+04 KE= 5.501642480835D+03 Symmetry AG KE= 1.984519389066D+03 Symmetry B1G KE= 4.758853623116D+01 Symmetry B2G KE= 3.591195089759D+02 Symmetry B3G KE= 3.591195089759D+02 Symmetry AU KE= 4.758696136929D+01 Symmetry B1U KE= 1.986451540500D+03 Symmetry B2U KE= 3.586285178584D+02 Symmetry B3U KE= 3.586285178584D+02 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 36 0.000000000 0.000000000 -0.038410272 2 36 -0.000000000 -0.000000000 0.038410272 ------------------------------------------------------------------- Cartesian Forces: Max 0.038410272 RMS 0.022176181 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038410272 RMS 0.038410272 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 0.04376 ITU= 0 Eigenvalues --- 0.04376 RFO step: Lambda=-2.23253916D-02 EMin= 4.37585100D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.516 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 0.03841 0.00000 0.30000 0.30000 5.72958 Item Value Threshold Converged? Maximum Force 0.038410 0.000450 NO RMS Force 0.038410 0.000300 NO Maximum Displacement 0.150000 0.001800 NO RMS Displacement 0.212132 0.001200 NO Predicted change in Energy=-9.553949D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 36 0 0.000000 0.000000 -0.079377 2 36 0 0.000000 0.000000 2.952585 --------------------------------------------------------------------- Stoichiometry Kr2 Framework group D*H[C*(Kr.Kr)] 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 36 0 0.000000 0.000000 1.515981 2 36 0 0.000000 0.000000 -1.515981 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 1.3103231 1.3103231 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 29 symmetry adapted cartesian basis functions of AG symmetry. There are 4 symmetry adapted cartesian basis functions of B1G symmetry. There are 12 symmetry adapted cartesian basis functions of B2G symmetry. There are 12 symmetry adapted cartesian basis functions of B3G symmetry. There are 4 symmetry adapted cartesian basis functions of AU symmetry. There are 29 symmetry adapted cartesian basis functions of B1U symmetry. There are 12 symmetry adapted cartesian basis functions of B2U symmetry. There are 12 symmetry adapted cartesian basis functions of B3U symmetry. There are 25 symmetry adapted basis functions of AG symmetry. There are 4 symmetry adapted basis functions of B1G symmetry. There are 12 symmetry adapted basis functions of B2G symmetry. There are 12 symmetry adapted basis functions of B3G symmetry. There are 4 symmetry adapted basis functions of AU symmetry. There are 25 symmetry adapted basis functions of B1U symmetry. There are 12 symmetry adapted basis functions of B2U symmetry. There are 12 symmetry adapted basis functions of B3U symmetry. 106 basis functions, 200 primitive gaussians, 114 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 226.1947394509 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 = 226.1926509136 Hartrees. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 8.88D-03 NBF= 25 4 12 12 4 25 12 12 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 25 4 12 12 4 25 12 12 Initial guess from the checkpoint file: "/scratch/webmo-1704971/387998/Gau-1309418.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) (SGU) (SGG) (PIG) (PIG) (PIU) (PIU) (SGU) (SGG) (DLTU) (DLTU) (DLTG) (DLTG) (PIG) (PIG) (PIU) (PIU) (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) Virtual (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (DLTG) (DLTG) (SGG) (DLTU) (DLTU) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) (DLTG) (DLTG) (PIU) (PIU) (DLTU) (DLTU) (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (DLTG) (DLTG) (PIU) (PIU) (DLTU) (DLTU) (PIG) (PIG) (SGU) (SGG) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) ExpMin= 4.00D-02 ExpMax= 4.56D+05 ExpMxC= 1.57D+04 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=31127198. 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) = -5507.49214705 A.U. after 7 cycles NFock= 7 Conv=0.81D-08 -V/T= 2.0011 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 36 0.000000000 0.000000000 -0.022839067 2 36 -0.000000000 -0.000000000 0.022839067 ------------------------------------------------------------------- Cartesian Forces: Max 0.022839067 RMS 0.013186141 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.022839067 RMS 0.022839067 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= -9.01D-03 DEPred=-9.55D-03 R= 9.43D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 9.43D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R1 0.05190 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 2.032 exceeds DXMaxT= 0.505 scaled by 0.496 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 0.02284 1.00908 0.00000 1.00908 6.73865 Item Value Threshold Converged? Maximum Force 0.022839 0.000450 NO RMS Force 0.022839 0.000300 NO Maximum Displacement 0.504538 0.001800 NO RMS Displacement 0.713524 0.001200 NO Predicted change in Energy=-3.378863D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 36 0 0.000000 0.000000 -0.346367 2 36 0 0.000000 0.000000 3.219575 --------------------------------------------------------------------- Stoichiometry Kr2 Framework group D*H[C*(Kr.Kr)] 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 36 0 0.000000 0.000000 1.782971 2 36 0 0.000000 0.000000 -1.782971 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 0.9472778 0.9472778 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 29 symmetry adapted cartesian basis functions of AG symmetry. There are 4 symmetry adapted cartesian basis functions of B1G symmetry. There are 12 symmetry adapted cartesian basis functions of B2G symmetry. There are 12 symmetry adapted cartesian basis functions of B3G symmetry. There are 4 symmetry adapted cartesian basis functions of AU symmetry. There are 29 symmetry adapted cartesian basis functions of B1U symmetry. There are 12 symmetry adapted cartesian basis functions of B2U symmetry. There are 12 symmetry adapted cartesian basis functions of B3U symmetry. There are 25 symmetry adapted basis functions of AG symmetry. There are 4 symmetry adapted basis functions of B1G symmetry. There are 12 symmetry adapted basis functions of B2G symmetry. There are 12 symmetry adapted basis functions of B3G symmetry. There are 4 symmetry adapted basis functions of AU symmetry. There are 25 symmetry adapted basis functions of B1U symmetry. There are 12 symmetry adapted basis functions of B2U symmetry. There are 12 symmetry adapted basis functions of B3U symmetry. 106 basis functions, 200 primitive gaussians, 114 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 192.3233334978 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 = 192.3217293412 Hartrees. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 9.20D-03 NBF= 25 4 12 12 4 25 12 12 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 25 4 12 12 4 25 12 12 Initial guess from the checkpoint file: "/scratch/webmo-1704971/387998/Gau-1309418.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) (SGU) (SGG) (PIG) (PIG) (PIU) (PIU) (SGU) (SGG) (DLTU) (DLTU) (DLTG) (DLTG) (PIG) (PIG) (PIU) (PIU) (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) Virtual (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (DLTG) (DLTG) (SGG) (DLTU) (DLTU) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) (PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (SGG) (SGU) ExpMin= 4.00D-02 ExpMax= 4.56D+05 ExpMxC= 1.57D+04 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=31127198. 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) = -5507.50256205 A.U. after 7 cycles NFock= 7 Conv=0.92D-08 -V/T= 2.0011 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 36 0.000000000 0.000000000 -0.003108715 2 36 -0.000000000 -0.000000000 0.003108715 ------------------------------------------------------------------- Cartesian Forces: Max 0.003108715 RMS 0.001794817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003108715 RMS 0.003108715 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 The second derivative matrix: R1 R1 0.01955 ITU= 0 1 Use linear search instead of GDIIS. Linear search step of 1.409 exceeds DXMaxT= 0.505 scaled by 0.716 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 0.00311 1.00908 0.00000 1.00908 7.74773 Item Value Threshold Converged? Maximum Force 0.003109 0.000450 NO RMS Force 0.003109 0.000300 NO Maximum Displacement 0.504538 0.001800 NO RMS Displacement 0.713524 0.001200 NO Predicted change in Energy=-6.817781D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 36 0 0.000000 0.000000 -0.613356 2 36 0 0.000000 0.000000 3.486564 --------------------------------------------------------------------- Stoichiometry Kr2 Framework group D*H[C*(Kr.Kr)] 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 36 0 0.000000 0.000000 2.049960 2 36 0 0.000000 0.000000 -2.049960 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 0.7165966 0.7165966 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 29 symmetry adapted cartesian basis functions of AG symmetry. There are 4 symmetry adapted cartesian basis functions of B1G symmetry. There are 12 symmetry adapted cartesian basis functions of B2G symmetry. There are 12 symmetry adapted cartesian basis functions of B3G symmetry. There are 4 symmetry adapted cartesian basis functions of AU symmetry. There are 29 symmetry adapted cartesian basis functions of B1U symmetry. There are 12 symmetry adapted cartesian basis functions of B2U symmetry. There are 12 symmetry adapted cartesian basis functions of B3U symmetry. There are 25 symmetry adapted basis functions of AG symmetry. There are 4 symmetry adapted basis functions of B1G symmetry. There are 12 symmetry adapted basis functions of B2G symmetry. There are 12 symmetry adapted basis functions of B3G symmetry. There are 4 symmetry adapted basis functions of AU symmetry. There are 25 symmetry adapted basis functions of B1U symmetry. There are 12 symmetry adapted basis functions of B2U symmetry. There are 12 symmetry adapted basis functions of B3U symmetry. 106 basis functions, 200 primitive gaussians, 114 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 167.2748532620 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 = 167.2738499172 Hartrees. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 9.28D-03 NBF= 25 4 12 12 4 25 12 12 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 25 4 12 12 4 25 12 12 Initial guess from the checkpoint file: "/scratch/webmo-1704971/387998/Gau-1309418.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) (SGU) (SGG) (PIG) (PIG) (PIU) (PIU) (SGU) (SGG) (DLTU) (DLTU) (DLTG) (DLTG) (SGU) (PIG) (PIG) (PIU) (PIU) (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) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) (PIU) (PIU) (DLTG) (DLTG) (SGG) (DLTU) (DLTU) (PIG) (PIG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (DLTG) (DLTG) (SGG) (DLTU) (DLTU) (PIG) (PIG) (SGU) (PIU) (PIU) (SGU) (PIG) (PIG) (SGG) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGU) (SGG) (SGG) (SGU) ExpMin= 4.00D-02 ExpMax= 4.56D+05 ExpMxC= 1.57D+04 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=31127198. 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) = -5507.50357034 A.U. after 7 cycles NFock= 7 Conv=0.29D-08 -V/T= 2.0011 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 36 0.000000000 0.000000000 0.000080970 2 36 -0.000000000 -0.000000000 -0.000080970 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080970 RMS 0.000046748 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000080970 RMS 0.000080970 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 Update second derivatives using D2CorX and points 3 4 The second derivative matrix: R1 R1 0.00316 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00316 RFO step: Lambda= 0.00000000D+00 EMin= 3.16099666D-03 Quartic linear search produced a step of -0.10071. Iteration 1 RMS(Cart)= 0.07186222 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.11D-18 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.74773 -0.00008 -0.10163 -0.00000 -0.10163 7.64610 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000081 0.000300 YES Maximum Displacement 0.050814 0.001800 NO RMS Displacement 0.071862 0.001200 NO Predicted change in Energy=-8.095053D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 36 0 0.000000 0.000000 -0.586467 2 36 0 0.000000 0.000000 3.459675 --------------------------------------------------------------------- Stoichiometry Kr2 Framework group D*H[C*(Kr.Kr)] 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 36 0 0.000000 0.000000 2.023071 2 36 0 0.000000 0.000000 -2.023071 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 0.7357725 0.7357725 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 29 symmetry adapted cartesian basis functions of AG symmetry. There are 4 symmetry adapted cartesian basis functions of B1G symmetry. There are 12 symmetry adapted cartesian basis functions of B2G symmetry. There are 12 symmetry adapted cartesian basis functions of B3G symmetry. There are 4 symmetry adapted cartesian basis functions of AU symmetry. There are 29 symmetry adapted cartesian basis functions of B1U symmetry. There are 12 symmetry adapted cartesian basis functions of B2U symmetry. There are 12 symmetry adapted cartesian basis functions of B3U symmetry. There are 25 symmetry adapted basis functions of AG symmetry. There are 4 symmetry adapted basis functions of B1G symmetry. There are 12 symmetry adapted basis functions of B2G symmetry. There are 12 symmetry adapted basis functions of B3G symmetry. There are 4 symmetry adapted basis functions of AU symmetry. There are 25 symmetry adapted basis functions of B1U symmetry. There are 12 symmetry adapted basis functions of B2U symmetry. There are 12 symmetry adapted basis functions of B3U symmetry. 106 basis functions, 200 primitive gaussians, 114 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 169.4981956321 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 = 169.4971350531 Hartrees. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 9.28D-03 NBF= 25 4 12 12 4 25 12 12 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 25 4 12 12 4 25 12 12 Initial guess from the checkpoint file: "/scratch/webmo-1704971/387998/Gau-1309418.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) (SGU) (SGG) (PIG) (PIG) (PIU) (PIU) (SGU) (SGG) (SGU) (DLTU) (DLTU) (DLTG) (DLTG) (PIG) (PIG) (PIU) (PIU) (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) (DLTG) (DLTG) (DLTU) (DLTU) (PIG) (PIG) (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) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) (SGG) (SGU) ExpMin= 4.00D-02 ExpMax= 4.56D+05 ExpMxC= 1.57D+04 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=31127198. 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) = -5507.50357345 A.U. after 5 cycles NFock= 5 Conv=0.80D-08 -V/T= 2.0011 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 36 0.000000000 0.000000000 -0.000024460 2 36 -0.000000000 -0.000000000 0.000024460 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024460 RMS 0.000014122 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000024460 RMS 0.000024460 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= -3.11D-06 DEPred=-8.10D-06 R= 3.84D-01 Trust test= 3.84D-01 RLast= 1.02D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R1 0.00104 ITU= 0 0 Eigenvalues --- 0.00104 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-5.76400934D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.76800 0.23200 Iteration 1 RMS(Cart)= 0.01667219 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.22D-19 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.64610 0.00002 0.02358 -0.00000 0.02358 7.66968 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.011789 0.001800 NO RMS Displacement 0.016672 0.001200 NO Predicted change in Energy=-2.883606D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 36 0 0.000000 0.000000 -0.592705 2 36 0 0.000000 0.000000 3.465913 --------------------------------------------------------------------- Stoichiometry Kr2 Framework group D*H[C*(Kr.Kr)] 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 36 0 0.000000 0.000000 2.029309 2 36 0 0.000000 0.000000 -2.029309 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 0.7312557 0.7312557 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 29 symmetry adapted cartesian basis functions of AG symmetry. There are 4 symmetry adapted cartesian basis functions of B1G symmetry. There are 12 symmetry adapted cartesian basis functions of B2G symmetry. There are 12 symmetry adapted cartesian basis functions of B3G symmetry. There are 4 symmetry adapted cartesian basis functions of AU symmetry. There are 29 symmetry adapted cartesian basis functions of B1U symmetry. There are 12 symmetry adapted cartesian basis functions of B2U symmetry. There are 12 symmetry adapted cartesian basis functions of B3U symmetry. There are 25 symmetry adapted basis functions of AG symmetry. There are 4 symmetry adapted basis functions of B1G symmetry. There are 12 symmetry adapted basis functions of B2G symmetry. There are 12 symmetry adapted basis functions of B3G symmetry. There are 4 symmetry adapted basis functions of AU symmetry. There are 25 symmetry adapted basis functions of B1U symmetry. There are 12 symmetry adapted basis functions of B2U symmetry. There are 12 symmetry adapted basis functions of B3U symmetry. 106 basis functions, 200 primitive gaussians, 114 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 168.9771260493 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 = 168.9760788898 Hartrees. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 9.28D-03 NBF= 25 4 12 12 4 25 12 12 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 25 4 12 12 4 25 12 12 Initial guess from the checkpoint file: "/scratch/webmo-1704971/387998/Gau-1309418.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) (SGU) (SGG) (PIG) (PIG) (PIU) (PIU) (SGU) (SGG) (SGU) (DLTU) (DLTU) (DLTG) (DLTG) (PIG) (PIG) (PIU) (PIU) (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) (DLTG) (DLTG) (DLTU) (DLTU) (PIG) (PIG) (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) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) Keep R1 ints in memory in symmetry-blocked form, NReq=31127198. 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) = -5507.50357370 A.U. after 5 cycles NFock= 5 Conv=0.19D-08 -V/T= 2.0011 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 36 0.000000000 0.000000000 0.000002465 2 36 -0.000000000 -0.000000000 -0.000002465 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002465 RMS 0.000001423 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000002465 RMS 0.000002465 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= -2.56D-07 DEPred=-2.88D-07 R= 8.89D-01 Trust test= 8.89D-01 RLast= 2.36D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R1 0.00114 ITU= 0 0 Eigenvalues --- 0.00114 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 RFO step: Lambda=-5.31981765D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.90846 0.09154 Iteration 1 RMS(Cart)= 0.00152620 RMS(Int)= 0.00000000 Iteration 2 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 7.66968 -0.00000 -0.00216 0.00000 -0.00216 7.66752 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001079 0.001800 YES RMS Displacement 0.001526 0.001200 NO Predicted change in Energy=-2.659921D-09 Optimization completed on the basis of negligible forces. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.0586 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 36 0 0.000000 0.000000 -0.592705 2 36 0 0.000000 0.000000 3.465913 --------------------------------------------------------------------- Stoichiometry Kr2 Framework group D*H[C*(Kr.Kr)] 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 36 0 0.000000 0.000000 2.029309 2 36 0 0.000000 0.000000 -2.029309 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 0.7312557 0.7312557 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (SGU) (SGG) (SGU) (SGG) (PIG) (PIG) (PIU) (PIU) (SGU) (SGG) (SGU) (SGG) (PIG) (PIG) (PIU) (PIU) (SGU) (SGG) (SGU) (DLTU) (DLTU) (DLTG) (DLTG) (PIG) (PIG) (PIU) (PIU) (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) (DLTG) (DLTG) (DLTU) (DLTU) (PIG) (PIG) (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) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -512.74629-512.74629 -67.12918 -67.12918 -60.70441 Alpha occ. eigenvalues -- -60.70441 -60.70441 -60.70441 -60.70441 -60.70441 Alpha occ. eigenvalues -- -9.64976 -9.64975 -7.35245 -7.35245 -7.35245 Alpha occ. eigenvalues -- -7.35245 -7.35243 -7.35242 -3.22550 -3.22550 Alpha occ. eigenvalues -- -3.22550 -3.22550 -3.22550 -3.22549 -3.22549 Alpha occ. eigenvalues -- -3.22548 -3.22548 -3.22546 -0.89229 -0.89107 Alpha occ. eigenvalues -- -0.39235 -0.38620 -0.38620 -0.38408 -0.38408 Alpha occ. eigenvalues -- -0.37804 Alpha virt. eigenvalues -- 0.00153 0.02560 0.04663 0.04663 0.07236 Alpha virt. eigenvalues -- 0.07268 0.07268 0.10594 0.21281 0.24165 Alpha virt. eigenvalues -- 0.24165 0.25585 0.25586 0.26039 0.26039 Alpha virt. eigenvalues -- 0.28371 0.28371 0.33726 0.40860 0.41721 Alpha virt. eigenvalues -- 0.41721 0.43831 0.43831 0.50295 0.70809 Alpha virt. eigenvalues -- 0.74324 1.41275 1.42216 1.42216 1.43989 Alpha virt. eigenvalues -- 1.43990 1.44511 1.44513 1.47209 1.47209 Alpha virt. eigenvalues -- 1.56169 1.98764 1.98764 2.00108 2.01144 Alpha virt. eigenvalues -- 2.01144 2.06326 5.40675 5.41445 5.41445 Alpha virt. eigenvalues -- 5.42702 5.42705 5.43057 5.43060 5.44972 Alpha virt. eigenvalues -- 5.44972 5.52152 8.10957 8.10957 8.11814 Alpha virt. eigenvalues -- 8.12890 8.12890 8.16149 8.58215 8.61901 Alpha virt. eigenvalues -- 60.10967 60.13793 297.44300 297.44300 297.44514 Alpha virt. eigenvalues -- 297.46140 297.46140 297.498361084.937061084.97236 Condensed to atoms (all electrons): 1 2 1 Kr 36.002716 -0.002716 2 Kr -0.002716 36.002716 Mulliken charges: 1 1 Kr -0.000000 2 Kr -0.000000 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Kr -0.000000 2 Kr -0.000000 Electronic spatial extent (au): = 1138.1233 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= -35.5329 YY= -35.5329 ZZ= -35.5849 XY= -0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0173 YY= 0.0173 ZZ= -0.0347 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= -38.0767 YYYY= -38.0767 ZZZZ= -916.5627 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -12.6922 XXZZ= -159.0664 YYZZ= -159.0664 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 1.689760788898D+02 E-N=-1.349923906911D+04 KE= 5.501466017733D+03 Symmetry AG KE= 1.985078097625D+03 Symmetry B1G KE= 4.759196052599D+01 Symmetry B2G KE= 3.589475101078D+02 Symmetry B3G KE= 3.589475101078D+02 Symmetry AU KE= 4.759182147402D+01 Symmetry B1U KE= 1.985585625230D+03 Symmetry B2U KE= 3.588617463308D+02 Symmetry B3U KE= 3.588617463308D+02 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: Kr Kr,1,B1 Variables: B1=4.05861835 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\Kr2\ESSELMAN\20-Jun-202 6\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ EmpiricalDispersion=GD3BJ\\Kr2 kr ypton dimer\\0,1\Kr,0.,0.,-0.5927051775\Kr,0.,0.,3.4659131775\\Version =ES64L-G16RevC.01\State=1-SGG\HF=-5507.5035737\RMSD=1.935e-09\RMSF=1.4 23e-06\Dipole=0.,0.,0.\Quadrupole=0.0128813,0.0128813,-0.0257626,0.,0. ,0.\PG=D*H [C*(Kr1.Kr1)]\\@ The archive entry for this job was punched. ...THOSE SCIENCES ARE VAIN AND FULL OF ERRORS WHICH ARE NOT BORN FROM EXPERIMENT, THE MOTHER OF CERTAINTY... -- LEONARDO DA VINCI, 1452-1519 Job cpu time: 0 days 0 hours 2 minutes 16.8 seconds. Elapsed time: 0 days 0 hours 0 minutes 10.5 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Sat Jun 20 09:45:27 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-1704971/387998/Gau-1309418.chk" ----------------- Kr2 krypton dimer ----------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). Kr,0,0.,0.,-0.5927051775 Kr,0,0.,0.,3.4659131775 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.0586 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 36 0 0.000000 0.000000 -0.592705 2 36 0 0.000000 0.000000 3.465913 --------------------------------------------------------------------- Stoichiometry Kr2 Framework group D*H[C*(Kr.Kr)] 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 36 0 0.000000 0.000000 2.029309 2 36 0 0.000000 0.000000 -2.029309 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 0.7312557 0.7312557 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 29 symmetry adapted cartesian basis functions of AG symmetry. There are 4 symmetry adapted cartesian basis functions of B1G symmetry. There are 12 symmetry adapted cartesian basis functions of B2G symmetry. There are 12 symmetry adapted cartesian basis functions of B3G symmetry. There are 4 symmetry adapted cartesian basis functions of AU symmetry. There are 29 symmetry adapted cartesian basis functions of B1U symmetry. There are 12 symmetry adapted cartesian basis functions of B2U symmetry. There are 12 symmetry adapted cartesian basis functions of B3U symmetry. There are 25 symmetry adapted basis functions of AG symmetry. There are 4 symmetry adapted basis functions of B1G symmetry. There are 12 symmetry adapted basis functions of B2G symmetry. There are 12 symmetry adapted basis functions of B3G symmetry. There are 4 symmetry adapted basis functions of AU symmetry. There are 25 symmetry adapted basis functions of B1U symmetry. There are 12 symmetry adapted basis functions of B2U symmetry. There are 12 symmetry adapted basis functions of B3U symmetry. 106 basis functions, 200 primitive gaussians, 114 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 168.9771260493 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 = 168.9760788898 Hartrees. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 9.28D-03 NBF= 25 4 12 12 4 25 12 12 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 25 4 12 12 4 25 12 12 Initial guess from the checkpoint file: "/scratch/webmo-1704971/387998/Gau-1309418.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) (SGU) (SGG) (PIG) (PIG) (PIU) (PIU) (SGU) (SGG) (SGU) (DLTU) (DLTU) (DLTG) (DLTG) (PIG) (PIG) (PIU) (PIU) (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) (DLTG) (DLTG) (DLTU) (DLTU) (PIG) (PIG) (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) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) Keep R1 ints in memory in symmetry-blocked form, NReq=31127198. 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) = -5507.50357370 A.U. after 1 cycles NFock= 1 Conv=0.12D-08 -V/T= 2.0011 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 106 NOA= 36 NOB= 36 NVA= 70 NVB= 70 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=31073369. There are 6 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 6. 6 vectors produced by pass 0 Test12= 4.20D-14 1.67D-08 XBig12= 1.97D+01 2.01D+00. AX will form 6 AO Fock derivatives at one time. 6 vectors produced by pass 1 Test12= 4.20D-14 1.67D-08 XBig12= 1.95D+00 8.48D-01. 6 vectors produced by pass 2 Test12= 4.20D-14 1.67D-08 XBig12= 1.09D-02 3.54D-02. 6 vectors produced by pass 3 Test12= 4.20D-14 1.67D-08 XBig12= 3.46D-05 1.94D-03. 4 vectors produced by pass 4 Test12= 4.20D-14 1.67D-08 XBig12= 8.92D-06 1.13D-03. 4 vectors produced by pass 5 Test12= 4.20D-14 1.67D-08 XBig12= 2.04D-08 3.00D-05. 4 vectors produced by pass 6 Test12= 4.20D-14 1.67D-08 XBig12= 1.37D-09 1.29D-05. 1 vectors produced by pass 7 Test12= 4.20D-14 1.67D-08 XBig12= 1.92D-12 5.50D-07. 1 vectors produced by pass 8 Test12= 4.20D-14 1.67D-08 XBig12= 4.80D-15 2.52D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 38 with 6 vectors. Isotropic polarizability for W= 0.000000 31.78 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) (SGU) (SGG) (PIG) (PIG) (PIU) (PIU) (SGU) (SGG) (SGU) (DLTU) (DLTU) (DLTG) (DLTG) (PIG) (PIG) (PIU) (PIU) (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) (DLTG) (DLTG) (DLTU) (DLTU) (PIG) (PIG) (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) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -512.74629-512.74629 -67.12918 -67.12918 -60.70441 Alpha occ. eigenvalues -- -60.70441 -60.70441 -60.70441 -60.70441 -60.70441 Alpha occ. eigenvalues -- -9.64976 -9.64975 -7.35245 -7.35245 -7.35245 Alpha occ. eigenvalues -- -7.35245 -7.35243 -7.35242 -3.22550 -3.22550 Alpha occ. eigenvalues -- -3.22550 -3.22550 -3.22550 -3.22549 -3.22549 Alpha occ. eigenvalues -- -3.22548 -3.22548 -3.22546 -0.89229 -0.89107 Alpha occ. eigenvalues -- -0.39235 -0.38620 -0.38620 -0.38408 -0.38408 Alpha occ. eigenvalues -- -0.37804 Alpha virt. eigenvalues -- 0.00153 0.02560 0.04663 0.04663 0.07236 Alpha virt. eigenvalues -- 0.07268 0.07268 0.10594 0.21281 0.24165 Alpha virt. eigenvalues -- 0.24165 0.25585 0.25586 0.26039 0.26039 Alpha virt. eigenvalues -- 0.28371 0.28371 0.33726 0.40860 0.41721 Alpha virt. eigenvalues -- 0.41721 0.43831 0.43831 0.50295 0.70809 Alpha virt. eigenvalues -- 0.74324 1.41275 1.42216 1.42216 1.43989 Alpha virt. eigenvalues -- 1.43990 1.44511 1.44513 1.47209 1.47209 Alpha virt. eigenvalues -- 1.56169 1.98764 1.98764 2.00108 2.01144 Alpha virt. eigenvalues -- 2.01144 2.06326 5.40675 5.41445 5.41445 Alpha virt. eigenvalues -- 5.42702 5.42705 5.43057 5.43060 5.44972 Alpha virt. eigenvalues -- 5.44972 5.52152 8.10957 8.10957 8.11814 Alpha virt. eigenvalues -- 8.12890 8.12890 8.16149 8.58215 8.61901 Alpha virt. eigenvalues -- 60.10967 60.13793 297.44300 297.44300 297.44514 Alpha virt. eigenvalues -- 297.46140 297.46140 297.498361084.937061084.97236 Condensed to atoms (all electrons): 1 2 1 Kr 36.002716 -0.002716 2 Kr -0.002716 36.002716 Mulliken charges: 1 1 Kr -0.000000 2 Kr -0.000000 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Kr -0.000000 2 Kr -0.000000 APT charges: 1 1 Kr 0.000000 2 Kr 0.000000 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Kr 0.000000 2 Kr 0.000000 Electronic spatial extent (au): = 1138.1233 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= -35.5329 YY= -35.5329 ZZ= -35.5849 XY= -0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0173 YY= 0.0173 ZZ= -0.0347 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= -38.0767 YYYY= -38.0767 ZZZZ= -916.5628 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -12.6922 XXZZ= -159.0664 YYZZ= -159.0664 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 1.689760788898D+02 E-N=-1.349923906006D+04 KE= 5.501466014186D+03 Symmetry AG KE= 1.985078096819D+03 Symmetry B1G KE= 4.759196041671D+01 Symmetry B2G KE= 3.589475096776D+02 Symmetry B3G KE= 3.589475096776D+02 Symmetry AU KE= 4.759182136474D+01 Symmetry B1U KE= 1.985585624427D+03 Symmetry B2U KE= 3.588617459017D+02 Symmetry B3U KE= 3.588617459017D+02 Exact polarizability: 30.510 0.000 30.510 -0.000 0.000 34.312 Approx polarizability: 44.709 -0.000 44.709 -0.000 -0.000 45.362 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 --- -3.6401 -3.6401 0.0030 0.0047 0.0081 26.4566 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 -- 26.4566 Red. masses -- 83.9115 Frc consts -- 0.0346 IR Inten -- 0.0000 Atom AN X Y Z 1 36 -0.00 0.00 0.71 2 36 0.00 0.00 -0.71 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 36 and mass 83.91151 Atom 2 has atomic number 36 and mass 83.91151 Molecular mass: 167.82301 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 0.000000 2468.003017 2468.003017 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) 0.03509 Rotational constant (GHZ): 0.731256 Zero-point vibrational energy 158.2 (Joules/Mol) 0.03782 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 38.07 (Kelvin) Zero-point correction= 0.000060 (Hartree/Particle) Thermal correction to Energy= 0.003306 Thermal correction to Enthalpy= 0.004250 Thermal correction to Gibbs Free Energy= -0.027075 Sum of electronic and zero-point Energies= -5507.503513 Sum of electronic and thermal Energies= -5507.500268 Sum of electronic and thermal Enthalpies= -5507.499324 Sum of electronic and thermal Free Energies= -5507.530648 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 2.075 6.953 65.929 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.261 Rotational 0.592 1.987 18.589 Vibrational 0.593 1.985 6.079 Vibration 1 0.593 1.985 6.079 Q Log10(Q) Ln(Q) Total Bot 0.284123D+13 12.453507 28.675260 Total V=0 0.302852D+13 12.481230 28.739095 Vib (Bot) 0.782732D+01 0.893613 2.057620 Vib (Bot) 1 0.782732D+01 0.893613 2.057620 Vib (V=0) 0.834327D+01 0.921337 2.121456 Vib (V=0) 1 0.834327D+01 0.921337 2.121456 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.854538D+08 7.931731 18.263486 Rotational 0.424779D+04 3.628163 8.354154 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 36 0.000000000 0.000000000 0.000002464 2 36 -0.000000000 -0.000000000 -0.000002464 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002464 RMS 0.000001423 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000002464 RMS 0.000002464 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 0.00111 ITU= 0 Eigenvalues --- 0.00111 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00156800 RMS(Int)= 0.00000000 Iteration 2 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 7.66968 -0.00000 0.00000 -0.00222 -0.00222 7.66746 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001109 0.001800 YES RMS Displacement 0.001568 0.001200 NO Predicted change in Energy=-2.732376D-09 Optimization completed on the basis of negligible forces. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.0586 -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 0.317770D+02 0.470887D+01 0.523932D+01 aniso 0.380219D+01 0.563426D+00 0.626896D+00 xx 0.305096D+02 0.452106D+01 0.503036D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.305096D+02 0.452106D+01 0.503036D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.343118D+02 0.508448D+01 0.565725D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\Kr2\ESSELMAN\20-Jun-202 6\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d ,p) Freq\\Kr2 krypton dimer\\0,1\Kr,0.,0.,-0.5927051775\Kr,0.,0.,3.465 9131775\\Version=ES64L-G16RevC.01\State=1-SGG\HF=-5507.5035737\RMSD=1. 150e-09\RMSF=1.423e-06\Thermal=0.0033059\ETot=-5507.5002678\HTot=-5507 .4993236\GTot=-5507.5306484\Dipole=0.,0.,0.\DipoleDeriv=0.,0.,0.,0.,0. ,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.\Polar=30.5096183,0.,30.5096183 ,0.,0.,34.3118039\Quadrupole=0.0128825,0.0128825,-0.0257651,0.,0.,0.\P G=D*H [C*(Kr1.Kr1)]\NImag=0\\-0.00002104,0.,-0.00002104,0.,0.,0.001111 35,0.00002104,0.,0.,-0.00002104,0.,0.00002104,0.,0.,-0.00002104,0.,0., -0.00111135,0.,0.,0.00111135\\0.,0.,-0.00000246,0.,0.,0.00000246\\\@ The archive entry for this job was punched. ERWIN WITH HIS PSI CAN DO CALCULATIONS QUITE A FEW. BUT ONE THING HAS NOT BEEN SEEN JUST WHAT DOES PSI REALLY MEAN. -- WALTER HUCKEL, TRANS. BY FELIX BLOCH Job cpu time: 0 days 0 hours 0 minutes 49.9 seconds. Elapsed time: 0 days 0 hours 0 minutes 3.6 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Sat Jun 20 09:45:31 2026.