Entering Gaussian System, Link 0=g09 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /tmp/pbs.2357766.cx1/Gau-4617.inp -scrdir=/tmp/pbs.2357766.cx1/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 4618. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 9-Feb-2019 ****************************************** %chk=FPhilippi_H2_opt_freq.chk ------------------------------------------ # opt freq rb3lyp/6-31g(d,p) int=ultrafine ------------------------------------------ 1/14=-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=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5,116=1/1,2,3; 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; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5,116=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: H 0. 0. 0.11925 H 0. 0.93716 -0.27825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.018 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.119249 2 1 0 0.000000 0.937164 -0.278248 --------------------------------------------------------------------- Stoichiometry H2 Framework group D*H[C*(H.H)] 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 1 0 0.000000 0.000000 0.508989 2 1 0 0.000000 0.000000 -0.508989 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 967.7982592 967.7982592 Standard basis: 6-31G(d,p) (6D, 7F) There are 3 symmetry adapted basis functions of AG symmetry. There are 0 symmetry adapted basis functions of B1G symmetry. There are 1 symmetry adapted basis functions of B2G symmetry. There are 1 symmetry adapted basis functions of B3G symmetry. There are 0 symmetry adapted basis functions of AU symmetry. There are 3 symmetry adapted basis functions of B1U symmetry. There are 1 symmetry adapted basis functions of B2U symmetry. There are 1 symmetry adapted basis functions of B3U symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 10 basis functions, 14 primitive gaussians, 10 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 0.5198314191 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 10 RedAO= T NBF= 3 0 1 1 0 3 1 1 NBsUse= 10 1.00D-06 NBFU= 3 0 1 1 0 3 1 1 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 1.87D+01 ExpMxC= 1.87D+01 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (SGG) Virtual (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) The electronic state of the initial guess is 1-SGG. 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. Keep R1 ints in memory in canonical form, NReq=924397. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1.14795783929 A.U. after 5 cycles Convg = 0.4533D-08 -V/T = 2.2017 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGG) Virtual (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -0.38312 Alpha virt. eigenvalues -- 0.02314 0.67704 0.87361 1.76002 1.76002 Alpha virt. eigenvalues -- 1.89334 2.33901 2.33901 3.33466 Condensed to atoms (all electrons): 1 2 1 H 0.638313 0.361687 2 H 0.361687 0.638313 Mulliken atomic charges: 1 1 H 0.000000 2 H 0.000000 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 6.4368 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= -2.3389 YY= -2.3389 ZZ= -1.4913 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2825 YY= -0.2825 ZZ= 0.5651 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= -2.3575 YYYY= -2.3575 ZZZZ= -4.3490 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -0.7858 XXZZ= -1.1623 YYZZ= -1.1623 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.198314190542D-01 E-N=-3.150036314409D+00 KE= 9.552621223246D-01 Symmetry AG KE= 9.552621223246D-01 Symmetry B1G KE= 0.000000000000D+00 Symmetry B2G KE= 8.985859121882D-35 Symmetry B3G KE= 1.650230419256D-33 Symmetry AU KE= 0.000000000000D+00 Symmetry B1U KE= 3.819106013001D-32 Symmetry B2U KE= 1.544304281790D-34 Symmetry B3U KE= 4.019729934923D-35 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 1 0.000000000 0.083271052 -0.035319318 2 1 0.000000000 -0.083271052 0.035319318 ------------------------------------------------------------------- Cartesian Forces: Max 0.083271052 RMS 0.052222353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.090451768 RMS 0.090451768 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 0.17024 ITU= 0 Eigenvalues --- 0.17024 RFO step: Lambda=-3.90858613D-02 EMin= 1.70235925D-01 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.694 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 6.75D-16 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92370 -0.09045 0.00000 -0.30000 -0.30000 1.62370 Item Value Threshold Converged? Maximum Force 0.090452 0.000450 NO RMS Force 0.090452 0.000300 NO Maximum Displacement 0.138092 0.001800 NO RMS Displacement 0.212132 0.001200 NO Predicted change in Energy=-1.947491D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.073075 0.088254 2 1 0 0.000000 0.864089 -0.247253 --------------------------------------------------------------------- Stoichiometry H2 Framework group D*H[C*(H.H)] 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 1 0 0.000000 0.000000 0.429613 2 1 0 0.000000 0.000000 -0.429613 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 1358.4632596 1358.4632596 Standard basis: 6-31G(d,p) (6D, 7F) There are 3 symmetry adapted basis functions of AG symmetry. There are 0 symmetry adapted basis functions of B1G symmetry. There are 1 symmetry adapted basis functions of B2G symmetry. There are 1 symmetry adapted basis functions of B3G symmetry. There are 0 symmetry adapted basis functions of AU symmetry. There are 3 symmetry adapted basis functions of B1U symmetry. There are 1 symmetry adapted basis functions of B2U symmetry. There are 1 symmetry adapted basis functions of B3U symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 10 basis functions, 14 primitive gaussians, 10 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 0.6158770989 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 10 RedAO= T NBF= 3 0 1 1 0 3 1 1 NBsUse= 10 1.00D-06 NBFU= 3 0 1 1 0 3 1 1 Initial guess read from the read-write file. 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 (SGG) Virtual (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 1.87D+01 ExpMxC= 1.87D+01 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=924397. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1.17126406122 A.U. after 6 cycles Convg = 0.1193D-09 -V/T = 2.1167 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 1 0.000000000 0.054096686 -0.022945045 2 1 0.000000000 -0.054096686 0.022945045 ------------------------------------------------------------------- Cartesian Forces: Max 0.054096686 RMS 0.033926030 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.058761608 RMS 0.058761608 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.33D-02 DEPred=-1.95D-02 R= 1.20D+00 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.20D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R1 0.10563 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.10563 RFO step: Lambda= 0.00000000D+00 EMin= 1.05633866D-01 Quartic linear search produced a step of 0.79859. Iteration 1 RMS(Cart)= 0.14142136 RMS(Int)= 0.03957553 Iteration 2 RMS(Cart)= 0.02798413 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.61D-17 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.62370 -0.05876 -0.23958 0.00000 -0.23958 1.38413 Item Value Threshold Converged? Maximum Force 0.058762 0.000450 NO RMS Force 0.058762 0.000300 NO Maximum Displacement 0.110278 0.001800 NO RMS Displacement 0.169405 0.001200 NO Predicted change in Energy=-1.104634D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.131432 0.063502 2 1 0 0.000000 0.805732 -0.222501 --------------------------------------------------------------------- Stoichiometry H2 Framework group D*H[C*(H.H)] 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 1 0 0.000000 0.000000 0.366224 2 1 0 0.000000 0.000000 -0.366224 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 1869.4296814 1869.4296814 Standard basis: 6-31G(d,p) (6D, 7F) There are 3 symmetry adapted basis functions of AG symmetry. There are 0 symmetry adapted basis functions of B1G symmetry. There are 1 symmetry adapted basis functions of B2G symmetry. There are 1 symmetry adapted basis functions of B3G symmetry. There are 0 symmetry adapted basis functions of AU symmetry. There are 3 symmetry adapted basis functions of B1U symmetry. There are 1 symmetry adapted basis functions of B2U symmetry. There are 1 symmetry adapted basis functions of B3U symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 10 basis functions, 14 primitive gaussians, 10 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 0.7224780776 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 10 RedAO= T NBF= 3 0 1 1 0 3 1 1 NBsUse= 10 1.00D-06 NBFU= 3 0 1 1 0 3 1 1 Initial guess read from the read-write file. 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 (SGG) Virtual (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 1.87D+01 ExpMxC= 1.87D+01 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=924397. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1.17846504120 A.U. after 6 cycles Convg = 0.5887D-09 -V/T = 2.0227 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 1 0.000000000 -0.007076862 0.003001643 2 1 0.000000000 0.007076862 -0.003001643 ------------------------------------------------------------------- Cartesian Forces: Max 0.007076862 RMS 0.004438162 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007687121 RMS 0.007687121 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -7.20D-03 DEPred=-1.10D-02 R= 6.52D-01 SS= 1.41D+00 RLast= 2.40D-01 DXNew= 8.4853D-01 7.1873D-01 Trust test= 6.52D-01 RLast= 2.40D-01 DXMaxT set to 7.19D-01 The second derivative matrix: R1 R1 0.27736 ITU= 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.27736 RFO step: Lambda= 0.00000000D+00 EMin= 2.77360249D-01 Quartic linear search produced a step of -0.08288. Iteration 1 RMS(Cart)= 0.01403992 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.22D-16 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.38413 0.00769 0.01986 0.00000 0.01986 1.40398 Item Value Threshold Converged? Maximum Force 0.007687 0.000450 NO RMS Force 0.007687 0.000300 NO Maximum Displacement 0.009140 0.001800 NO RMS Displacement 0.014040 0.001200 NO Predicted change in Energy=-9.795815D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.126595 0.065554 2 1 0 0.000000 0.810569 -0.224553 --------------------------------------------------------------------- Stoichiometry H2 Framework group D*H[C*(H.H)] 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 1 0 0.000000 0.000000 0.371477 2 1 0 0.000000 0.000000 -0.371477 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 1816.9276723 1816.9276723 Standard basis: 6-31G(d,p) (6D, 7F) There are 3 symmetry adapted basis functions of AG symmetry. There are 0 symmetry adapted basis functions of B1G symmetry. There are 1 symmetry adapted basis functions of B2G symmetry. There are 1 symmetry adapted basis functions of B3G symmetry. There are 0 symmetry adapted basis functions of AU symmetry. There are 3 symmetry adapted basis functions of B1U symmetry. There are 1 symmetry adapted basis functions of B2U symmetry. There are 1 symmetry adapted basis functions of B3U symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 10 basis functions, 14 primitive gaussians, 10 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 0.7122606087 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 10 RedAO= T NBF= 3 0 1 1 0 3 1 1 NBsUse= 10 1.00D-06 NBFU= 3 0 1 1 0 3 1 1 Initial guess read from the read-write file. 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 (SGG) Virtual (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) 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. Keep R1 ints in memory in canonical form, NReq=924397. SCF Done: E(RB3LYP) = -1.17853933975 A.U. after 4 cycles Convg = 0.1479D-09 -V/T = 2.0315 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 1 0.000000000 0.000106485 -0.000045165 2 1 0.000000000 -0.000106485 0.000045165 ------------------------------------------------------------------- Cartesian Forces: Max 0.000106485 RMS 0.000066780 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000115667 RMS 0.000115667 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 DE= -7.43D-05 DEPred=-9.80D-05 R= 7.58D-01 SS= 1.41D+00 RLast= 1.99D-02 DXNew= 1.2087D+00 5.9566D-02 Trust test= 7.58D-01 RLast= 1.99D-02 DXMaxT set to 7.19D-01 The second derivative matrix: R1 R1 0.39298 ITU= 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.39298 RFO step: Lambda= 0.00000000D+00 EMin= 3.92979687D-01 Quartic linear search produced a step of -0.01533. Iteration 1 RMS(Cart)= 0.00021522 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.22D-16 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.40398 -0.00012 -0.00030 0.00000 -0.00030 1.40368 Item Value Threshold Converged? Maximum Force 0.000116 0.000450 YES RMS Force 0.000116 0.000300 YES Maximum Displacement 0.000140 0.001800 YES RMS Displacement 0.000215 0.001200 YES Predicted change in Energy=-1.700260D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.743 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.126595 0.065554 2 1 0 0.000000 0.810569 -0.224553 --------------------------------------------------------------------- Stoichiometry H2 Framework group D*H[C*(H.H)] 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 1 0 0.000000 0.000000 0.371477 2 1 0 0.000000 0.000000 -0.371477 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 1816.9276723 1816.9276723 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGG) Virtual (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -0.43154 Alpha virt. eigenvalues -- 0.10092 0.57706 1.03596 1.67472 1.67472 Alpha virt. eigenvalues -- 2.37857 2.61549 2.61549 4.15207 Condensed to atoms (all electrons): 1 2 1 H 0.589046 0.410954 2 H 0.410954 0.589046 Mulliken atomic charges: 1 1 H 0.000000 2 H 0.000000 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 5.1239 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= -2.0293 YY= -2.0293 ZZ= -1.5076 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1739 YY= -0.1739 ZZ= 0.3478 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= -1.8762 YYYY= -1.8762 ZZZZ= -2.7687 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -0.6254 XXZZ= -0.7890 YYZZ= -0.7890 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.122606086638D-01 E-N=-3.645090268944D+00 KE= 1.142565475771D+00 Symmetry AG KE= 1.142565475771D+00 Symmetry B1G KE= 0.000000000000D+00 Symmetry B2G KE= 2.250047437566D-34 Symmetry B3G KE= 1.881567659833D-34 Symmetry AU KE= 0.000000000000D+00 Symmetry B1U KE= 2.624599168530D-32 Symmetry B2U KE= 5.324769528364D-35 Symmetry B3U KE= 6.478911666362D-35 1\1\GINC-CX1-102-10-1\FOpt\RB3LYP\6-31G(d,p)\H2\FDP18\09-Feb-2019\0\\# opt freq rb3lyp/6-31g(d,p) int=ultrafine\\Title Card Required\\0,1\H, 0.,0.1265953128,0.0655537481\H,0.,0.8105686872,-0.2245527481\\Version= EM64L-G09RevC.01\State=1-SGG\HF=-1.1785393\RMSD=1.479e-10\RMSF=6.678e- 05\Dipole=0.,0.,0.\Quadrupole=-0.1292791,0.1994238,-0.0701447,0.,0.,-0 .1394189\PG=D*H [C*(H1.H1)]\\@ MY DESCRIPTION OF EXPERIENCE IS NOT WHAT HAPPENS TO A MAN. EXPERIENCE IS WHAT A MAN DOES WITH WHAT HAPPENS TO HIM. - CHUCK KNOX, SEATTLE SEAHAWKS, 1985 Job cpu time: 0 days 0 hours 0 minutes 6.6 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sat Feb 9 15:16:30 2019. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1/1,2,3; 4/5=101/1; 5/5=2,98=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=2,18=1,28=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: FPhilippi_H2_opt_freq.chk ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. H,0,0.,0.1265953128,0.0655537481 H,0,0.,0.8105686872,-0.2245527481 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.743 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 1 0 0.000000 0.126595 0.065554 2 1 0 0.000000 0.810569 -0.224553 --------------------------------------------------------------------- Stoichiometry H2 Framework group D*H[C*(H.H)] 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 1 0 0.000000 0.000000 0.371477 2 1 0 0.000000 0.000000 -0.371477 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 1816.9276723 1816.9276723 Standard basis: 6-31G(d,p) (6D, 7F) There are 3 symmetry adapted basis functions of AG symmetry. There are 0 symmetry adapted basis functions of B1G symmetry. There are 1 symmetry adapted basis functions of B2G symmetry. There are 1 symmetry adapted basis functions of B3G symmetry. There are 0 symmetry adapted basis functions of AU symmetry. There are 3 symmetry adapted basis functions of B1U symmetry. There are 1 symmetry adapted basis functions of B2U symmetry. There are 1 symmetry adapted basis functions of B3U symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 10 basis functions, 14 primitive gaussians, 10 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 0.7122606087 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 10 RedAO= T NBF= 3 0 1 1 0 3 1 1 NBsUse= 10 1.00D-06 NBFU= 3 0 1 1 0 3 1 1 Initial guess read from the checkpoint file: FPhilippi_H2_opt_freq.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 (SGG) Virtual (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) 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. Keep R1 ints in memory in canonical form, NReq=924397. SCF Done: E(RB3LYP) = -1.17853933975 A.U. after 1 cycles Convg = 0.3544D-14 -V/T = 2.0315 Range of M.O.s used for correlation: 1 10 NBasis= 10 NAE= 1 NBE= 1 NFC= 0 NFV= 0 NROrb= 10 NOA= 1 NOB= 1 NVA= 9 NVB= 9 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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 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 canonical form, NReq=802612. There are 6 degrees of freedom in the 1st order CPHF. IDoFFX=4. 6 vectors produced by pass 0 Test12= 1.50D-16 1.67D-08 XBig12= 3.63D+00 1.90D+00. AX will form 6 AO Fock derivatives at one time. 2 vectors produced by pass 1 Test12= 1.50D-16 1.67D-08 XBig12= 4.65D-02 2.15D-01. 1 vectors produced by pass 2 Test12= 1.50D-16 1.67D-08 XBig12= 1.15D-06 1.07D-03. Inverted reduced A of dimension 9 with in-core refinement. Isotropic polarizability for W= 0.000000 2.51 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGG) Virtual (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -0.43154 Alpha virt. eigenvalues -- 0.10092 0.57706 1.03596 1.67472 1.67472 Alpha virt. eigenvalues -- 2.37857 2.61549 2.61549 4.15207 Condensed to atoms (all electrons): 1 2 1 H 0.589046 0.410954 2 H 0.410954 0.589046 Mulliken atomic charges: 1 1 H 0.000000 2 H 0.000000 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 H 0.000000 2 H 0.000000 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 5.1239 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= -2.0293 YY= -2.0293 ZZ= -1.5076 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1739 YY= -0.1739 ZZ= 0.3478 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= -1.8762 YYYY= -1.8762 ZZZZ= -2.7687 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -0.6254 XXZZ= -0.7890 YYZZ= -0.7890 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.122606086638D-01 E-N=-3.645090268944D+00 KE= 1.142565475770D+00 Symmetry AG KE= 1.142565475770D+00 Symmetry B1G KE= 0.000000000000D+00 Symmetry B2G KE= 2.250047437566D-34 Symmetry B3G KE= 1.881567659833D-34 Symmetry AU KE= 0.000000000000D+00 Symmetry B1U KE= 2.841594853925D-32 Symmetry B2U KE= 5.324769528364D-35 Symmetry B3U KE= 6.478911666362D-35 Exact polarizability: 0.582 0.000 0.582 0.000 0.000 6.367 Approx polarizability: 0.599 0.000 0.599 0.000 0.000 7.767 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 --- 0.0001 0.0001 0.0001 65.7288 65.7288 4463.3731 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 -- 4463.3731 Red. masses -- 1.0078 Frc consts -- 11.8294 IR Inten -- 0.0000 Atom AN X Y Z 1 1 0.00 0.00 0.71 2 1 0.00 0.00 -0.71 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 1 and mass 1.00783 Molecular mass: 2.01565 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 0.00000 0.99329 0.99329 X 0.00000 1.00000 0.00000 Y 0.00000 0.00000 1.00000 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 2. Rotational temperature (Kelvin) 87.19867 Rotational constant (GHZ): 1816.927672 Zero-point vibrational energy 26696.9 (Joules/Mol) 6.38071 (Kcal/Mol) Vibrational temperatures: 6421.79 (Kelvin) Zero-point correction= 0.010168 (Hartree/Particle) Thermal correction to Energy= 0.012529 Thermal correction to Enthalpy= 0.013473 Thermal correction to Gibbs Free Energy= -0.001319 Sum of electronic and zero-point Energies= -1.168371 Sum of electronic and thermal Energies= -1.166011 Sum of electronic and thermal Enthalpies= -1.165066 Sum of electronic and thermal Free Energies= -1.179859 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 7.862 4.968 31.133 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 28.080 Rotational 0.592 1.987 3.053 Vibrational 6.381 0.000 0.000 Q Log10(Q) Ln(Q) Total Bot 0.404468D+01 0.606884 1.397402 Total V=0 0.192297D+06 5.283973 12.166797 Vib (Bot) 0.210335D-04 -4.677089 -10.769395 Vib (V=0) 0.100000D+01 0.000000 0.000000 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.112481D+06 5.051078 11.630537 Rotational 0.170960D+01 0.232895 0.536260 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000000 0.000106485 -0.000045165 2 1 0.000000000 -0.000106485 0.000045165 ------------------------------------------------------------------- Cartesian Forces: Max 0.000106485 RMS 0.000066780 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000115667 RMS 0.000115667 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 0.37990 ITU= 0 Eigenvalues --- 0.37990 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00021529 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.72D-17 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.40398 -0.00012 0.00000 -0.00030 -0.00030 1.40368 Item Value Threshold Converged? Maximum Force 0.000116 0.000450 YES RMS Force 0.000116 0.000300 YES Maximum Displacement 0.000140 0.001800 YES RMS Displacement 0.000215 0.001200 YES Predicted change in Energy=-1.760828D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.743 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-102-10-1\Freq\RB3LYP\6-31G(d,p)\H2\FDP18\09-Feb-2019\0\\# N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq\ \Title Card Required\\0,1\H,0.,0.1265953128,0.0655537481\H,0.,0.810568 6872,-0.2245527481\\Version=EM64L-G09RevC.01\State=1-SGG\HF=-1.1785393 \RMSD=3.544e-15\RMSF=6.678e-05\ZeroPoint=0.0101683\Thermal=0.0125288\D ipole=0.,0.,0.\DipoleDeriv=0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0 .,0.,0.,0.\Polar=0.5819469,0.,5.4848889,0.,-2.079577,1.463997\PG=D*H [ C*(H1.H1)]\NImag=0\\0.00008239,0.,0.32199112,0.,-0.13653721,0.05799448 ,-0.00008239,0.,0.,0.00008239,0.,-0.32199112,0.13653721,0.,0.32199112, 0.,0.13653721,-0.05799448,0.,-0.13653721,0.05799448\\0.,-0.00010648,0. 00004517,0.,0.00010648,-0.00004517\\\@ WOE UNTO THEM THAT CALL EVIL GOOD, AND GOOD EVIL Job cpu time: 0 days 0 hours 0 minutes 2.6 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sat Feb 9 15:16:34 2019.