Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/30854/Gau-8866.inp" -scrdir="/scratch/webmo-13362/30854/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 8867. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. 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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 D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 14-Oct-2016 ****************************************** --------------------- #N B3LYP/gen OPT FREQ --------------------- 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=7,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=7,6=1,11=2,16=1,25=1,30=1,71=1,74=-5,82=7/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-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; -- HI -- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H I 1 B1 Variables: B1 1.65 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.65 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 0.000000 2 53 0 0.000000 0.000000 1.650000 --------------------------------------------------------------------- Stoichiometry HI Framework group C*V[C*(HI)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 -1.619444 2 53 0 0.000000 0.000000 0.030556 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 185.6520058 185.6520058 General basis read from cards: (5D, 7F) There are 38 symmetry adapted cartesian basis functions of A1 symmetry. There are 5 symmetry adapted cartesian basis functions of A2 symmetry. There are 15 symmetry adapted cartesian basis functions of B1 symmetry. There are 15 symmetry adapted cartesian basis functions of B2 symmetry. There are 33 symmetry adapted basis functions of A1 symmetry. There are 5 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 15 symmetry adapted basis functions of B2 symmetry. 68 basis functions, 101 primitive gaussians, 73 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 16.9978133668 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 5.03D-03 NBF= 33 5 15 15 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 33 5 15 15 Defaulting to unpruned grid for atomic number 53. ExpMin= 8.29D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 53. 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 (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (PI) (PI) Virtual (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) The electronic state of the initial guess is 1-SG. Keep R1 ints in memory in symmetry-blocked form, NReq=3689524. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Defaulting to unpruned grid for atomic number 53. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -6920.13210115 A.U. after 14 cycles NFock= 14 Conv=0.45D-08 -V/T= 2.0001 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (PI) (PI) Virtual (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- **********-176.31075-165.71418-165.71218-165.71218 Alpha occ. eigenvalues -- -35.80702 -31.29984 -31.29428 -31.29428 -22.95037 Alpha occ. eigenvalues -- -22.94906 -22.94906 -22.94518 -22.94518 -6.35611 Alpha occ. eigenvalues -- -4.76804 -4.75397 -4.75397 -2.03433 -2.02926 Alpha occ. eigenvalues -- -2.02926 -2.01724 -2.01724 -0.67022 -0.41054 Alpha occ. eigenvalues -- -0.28319 -0.28319 Alpha virt. eigenvalues -- -0.04806 0.14968 0.19643 0.19643 0.20044 Alpha virt. eigenvalues -- 0.34141 0.36226 0.36226 0.39596 0.39598 Alpha virt. eigenvalues -- 0.58448 1.24389 1.24389 1.24401 1.35937 Alpha virt. eigenvalues -- 1.35937 1.70077 2.29892 3.95505 3.95511 Alpha virt. eigenvalues -- 3.96851 3.96851 4.05713 4.19572 5.95753 Alpha virt. eigenvalues -- 5.95753 5.99349 27.66833 28.30890 28.30890 Alpha virt. eigenvalues -- 28.33784 28.53058 28.53063 28.53535 28.53535 Alpha virt. eigenvalues -- 28.58507 127.86087 127.86087 127.88563 151.49288 Alpha virt. eigenvalues -- 1901.62985 Condensed to atoms (all electrons): 1 2 1 H 0.661296 0.284789 2 I 0.284789 52.769126 Mulliken charges: 1 1 H 0.053915 2 I -0.053915 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 I 0.000000 Electronic spatial extent (au): = 73.7820 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.7374 Tot= 0.7374 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.4636 YY= -30.4636 ZZ= -25.4776 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.6620 YY= -1.6620 ZZ= 3.3240 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.6070 XYY= 0.0000 XXY= 0.0000 XXZ= 0.3638 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.3638 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -44.4460 YYYY= -44.4460 ZZZZ= -39.9261 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -14.8153 XXZZ= -15.1450 YYZZ= -15.1450 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.699781336683D+01 E-N=-1.646224255382D+04 KE= 6.919298371955D+03 Symmetry A1 KE= 4.741793264848D+03 Symmetry A2 KE= 1.926139312306D+02 Symmetry B1 KE= 9.924455879380D+02 Symmetry B2 KE= 9.924455879380D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 53. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000000 0.000000000 0.008773886 2 53 0.000000000 0.000000000 -0.008773886 ------------------------------------------------------------------- Cartesian Forces: Max 0.008773886 RMS 0.005065606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008773886 RMS 0.008773886 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 0.14543 ITU= 0 Eigenvalues --- 0.14543 RFO step: Lambda=-5.27428543D-04 EMin= 1.45428044D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04250663 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.19D-16 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.11805 -0.00877 0.00000 -0.06011 -0.06011 3.05793 Item Value Threshold Converged? Maximum Force 0.008774 0.000450 NO RMS Force 0.008774 0.000300 NO Maximum Displacement 0.030057 0.001800 NO RMS Displacement 0.042507 0.001200 NO Predicted change in Energy=-2.646672D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.015905 2 53 0 0.000000 0.000000 1.634095 --------------------------------------------------------------------- Stoichiometry HI Framework group C*V[C*(HI)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 -1.588223 2 53 0 0.000000 0.000000 0.029966 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 193.0229129 193.0229129 Basis read from rwf: (5D, 7F) There are 38 symmetry adapted cartesian basis functions of A1 symmetry. There are 5 symmetry adapted cartesian basis functions of A2 symmetry. There are 15 symmetry adapted cartesian basis functions of B1 symmetry. There are 15 symmetry adapted cartesian basis functions of B2 symmetry. There are 33 symmetry adapted basis functions of A1 symmetry. There are 5 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 15 symmetry adapted basis functions of B2 symmetry. 68 basis functions, 101 primitive gaussians, 73 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 17.3319595279 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 5.02D-03 NBF= 33 5 15 15 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 33 5 15 15 Defaulting to unpruned grid for atomic number 53. Initial guess from the checkpoint file: "/scratch/webmo-13362/30854/Gau-8867.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 (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (PI) (PI) Virtual (SG) (SG) (SG) (SG) (SG) (DLTA) (SG) (SG) (SG) (DLTA) (SG) (SG) (DLTA) (SG) (SG) (SG) (SG) (SG) (SG) (SG) (DLTA) (DLTA) (DLTA) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) ExpMin= 8.29D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 53. 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=3689524. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Defaulting to unpruned grid for atomic number 53. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -6920.13228045 A.U. after 10 cycles NFock= 10 Conv=0.30D-08 -V/T= 2.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 53. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000000 0.000000000 -0.003154226 2 53 0.000000000 0.000000000 0.003154226 ------------------------------------------------------------------- Cartesian Forces: Max 0.003154226 RMS 0.001821093 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003154226 RMS 0.003154226 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= -1.79D-04 DEPred=-2.65D-04 R= 6.77D-01 TightC=F SS= 1.41D+00 RLast= 6.01D-02 DXNew= 5.0454D-01 1.8034D-01 Trust test= 6.77D-01 RLast= 6.01D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R1 0.19843 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.19843 RFO step: Lambda= 0.00000000D+00 EMin= 1.98426696D-01 Quartic linear search produced a step of -0.24809. Iteration 1 RMS(Cart)= 0.01054564 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 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.05793 0.00315 0.01491 0.00000 0.01491 3.07285 Item Value Threshold Converged? Maximum Force 0.003154 0.000450 NO RMS Force 0.003154 0.000300 NO Maximum Displacement 0.007457 0.001800 NO RMS Displacement 0.010546 0.001200 NO Predicted change in Energy=-2.497432D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.011959 2 53 0 0.000000 0.000000 1.638041 --------------------------------------------------------------------- Stoichiometry HI Framework group C*V[C*(HI)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 -1.595969 2 53 0 0.000000 0.000000 0.030113 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 191.1538218 191.1538218 Basis read from rwf: (5D, 7F) There are 38 symmetry adapted cartesian basis functions of A1 symmetry. There are 5 symmetry adapted cartesian basis functions of A2 symmetry. There are 15 symmetry adapted cartesian basis functions of B1 symmetry. There are 15 symmetry adapted cartesian basis functions of B2 symmetry. There are 33 symmetry adapted basis functions of A1 symmetry. There are 5 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 15 symmetry adapted basis functions of B2 symmetry. 68 basis functions, 101 primitive gaussians, 73 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 17.2478404557 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 5.02D-03 NBF= 33 5 15 15 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 33 5 15 15 Defaulting to unpruned grid for atomic number 53. Initial guess from the checkpoint file: "/scratch/webmo-13362/30854/Gau-8867.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 (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (PI) (PI) Virtual (SG) (SG) (SG) (SG) (SG) (DLTA) (SG) (SG) (SG) (DLTA) (SG) (SG) (DLTA) (SG) (SG) (SG) (SG) (SG) (SG) (SG) (DLTA) (DLTA) (DLTA) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) Keep R1 ints in memory in symmetry-blocked form, NReq=3689524. 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. Defaulting to unpruned grid for atomic number 53. SCF Done: E(RB3LYP) = -6920.13230385 A.U. after 7 cycles NFock= 7 Conv=0.32D-08 -V/T= 2.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 53. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000000 0.000000000 -0.000003957 2 53 0.000000000 0.000000000 0.000003957 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003957 RMS 0.000002285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000003957 RMS 0.000003957 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -2.34D-05 DEPred=-2.50D-05 R= 9.37D-01 TightC=F SS= 1.41D+00 RLast= 1.49D-02 DXNew= 5.0454D-01 4.4741D-02 Trust test= 9.37D-01 RLast= 1.49D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R1 0.21123 ITU= 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.21123 RFO step: Lambda= 0.00000000D+00 EMin= 2.11231966D-01 Quartic linear search produced a step of 0.00128. Iteration 1 RMS(Cart)= 0.00001350 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.07285 0.00000 0.00002 0.00000 0.00002 3.07287 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000010 0.001800 YES RMS Displacement 0.000014 0.001200 YES Predicted change in Energy=-3.705665D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6261 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.011959 2 53 0 0.000000 0.000000 1.638041 --------------------------------------------------------------------- Stoichiometry HI Framework group C*V[C*(HI)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 -1.595969 2 53 0 0.000000 0.000000 0.030113 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 191.1538218 191.1538218 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (PI) (PI) Virtual (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (PI) (PI) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- **********-176.31024-165.71362-165.71167-165.71167 Alpha occ. eigenvalues -- -35.80656 -31.29930 -31.29387 -31.29387 -22.94984 Alpha occ. eigenvalues -- -22.94857 -22.94857 -22.94479 -22.94478 -6.35581 Alpha occ. eigenvalues -- -4.76766 -4.75373 -4.75373 -2.03415 -2.02896 Alpha occ. eigenvalues -- -2.02896 -2.01707 -2.01706 -0.67258 -0.41236 Alpha occ. eigenvalues -- -0.28337 -0.28337 Alpha virt. eigenvalues -- -0.04303 0.14779 0.19641 0.19641 0.20054 Alpha virt. eigenvalues -- 0.34537 0.36177 0.36177 0.39586 0.39588 Alpha virt. eigenvalues -- 0.59075 1.23699 1.24502 1.24502 1.36159 Alpha virt. eigenvalues -- 1.36159 1.70961 2.30143 3.95517 3.95522 Alpha virt. eigenvalues -- 3.96870 3.96870 4.05550 4.20085 5.95751 Alpha virt. eigenvalues -- 5.95751 5.99878 27.67218 28.30912 28.30912 Alpha virt. eigenvalues -- 28.34182 28.53091 28.53095 28.53594 28.53594 Alpha virt. eigenvalues -- 28.58489 127.86124 127.86124 127.88902 151.49668 Alpha virt. eigenvalues -- 1901.63403 Condensed to atoms (all electrons): 1 2 1 H 0.664064 0.286549 2 I 0.286549 52.762837 Mulliken charges: 1 1 H 0.049386 2 I -0.049386 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 I 0.000000 Electronic spatial extent (au): = 73.4943 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.7415 Tot= 0.7415 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.4352 YY= -30.4352 ZZ= -25.5168 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.6395 YY= -1.6395 ZZ= 3.2789 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.5736 XYY= 0.0000 XXY= 0.0000 XXZ= 0.3176 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.3176 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -44.3844 YYYY= -44.3844 ZZZZ= -39.7074 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -14.7948 XXZZ= -15.0199 YYZZ= -15.0199 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.724784045567D+01 E-N=-1.646277584333D+04 KE= 6.919325324215D+03 Symmetry A1 KE= 4.741830890977D+03 Symmetry A2 KE= 1.926120477824D+02 Symmetry B1 KE= 9.924411927277D+02 Symmetry B2 KE= 9.924411927277D+02 B after Tr= 0.000000 0.000000 0.021763 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: H I,1,B1 Variables: B1=1.62608137 1\1\GINC-COMPUTE-0-15\FOpt\RB3LYP\Gen\H1I1\BESSELMAN\14-Oct-2016\0\\#N B3LYP/gen OPT FREQ\\HI\\0,1\H,0.,0.,0.0119593145\I,0.,0.,1.6380406855 \\Version=EM64L-G09RevD.01\State=1-SG\HF=-6920.1323039\RMSD=3.207e-09\ RMSF=2.285e-06\Dipole=0.,0.,-0.2917458\Quadrupole=-1.2189037,-1.218903 7,2.4378075,0.,0.,0.\PG=C*V [C*(H1I1)]\\@ LAWS OF PROGRAMMING DEFINITION: A WORKING PROGRAM IS ONE THAT HAS ONLY UNOBSERVED BUGS. Job cpu time: 0 days 0 hours 0 minutes 8.2 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 14 10:14:44 2016. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------------ #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ChkBas Freq ------------------------------------------------------------------ 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=7,6=2,11=2,14=-4,16=1,25=1,30=1,67=1,70=2,71=2,74=-5,82=7,116=1,140=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: "/scratch/webmo-13362/30854/Gau-8867.chk" -- HI -- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. H,0,0.,0.,0.0119593145 I,0,0.,0.,1.6380406855 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6261 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 0.000000 0.011959 2 53 0 0.000000 0.000000 1.638041 --------------------------------------------------------------------- Stoichiometry HI Framework group C*V[C*(HI)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 -1.595969 2 53 0 0.000000 0.000000 0.030113 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 191.1538218 191.1538218 Basis read from chk: "/scratch/webmo-13362/30854/Gau-8867.chk" (5D, 7F) There are 38 symmetry adapted cartesian basis functions of A1 symmetry. There are 5 symmetry adapted cartesian basis functions of A2 symmetry. There are 15 symmetry adapted cartesian basis functions of B1 symmetry. There are 15 symmetry adapted cartesian basis functions of B2 symmetry. There are 33 symmetry adapted basis functions of A1 symmetry. There are 5 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 15 symmetry adapted basis functions of B2 symmetry. 68 basis functions, 101 primitive gaussians, 73 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 17.2478404557 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 5.02D-03 NBF= 33 5 15 15 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 33 5 15 15 Defaulting to unpruned grid for atomic number 53. Initial guess from the checkpoint file: "/scratch/webmo-13362/30854/Gau-8867.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 (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (PI) (PI) Virtual (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (PI) (PI) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) Keep R1 ints in memory in symmetry-blocked form, NReq=3689524. 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. Defaulting to unpruned grid for atomic number 53. SCF Done: E(RB3LYP) = -6920.13230385 A.U. after 1 cycles NFock= 1 Conv=0.13D-08 -V/T= 2.0001 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 68 NBasis= 68 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 68 NOA= 27 NOB= 27 NVA= 41 NVB= 41 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. Defaulting to unpruned grid for atomic number 53. 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. Defaulting to unpruned grid for atomic number 53. Keep R1 ints in memory in symmetry-blocked form, NReq=3653657. Defaulting to unpruned grid for atomic number 53. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 6 vectors produced by pass 0 Test12= 1.23D-14 1.11D-08 XBig12= 2.78D+01 4.75D+00. AX will form 6 AO Fock derivatives at one time. 6 vectors produced by pass 1 Test12= 1.23D-14 1.11D-08 XBig12= 2.17D+00 7.67D-01. 6 vectors produced by pass 2 Test12= 1.23D-14 1.11D-08 XBig12= 5.50D-02 8.61D-02. 6 vectors produced by pass 3 Test12= 1.23D-14 1.11D-08 XBig12= 1.06D-03 1.51D-02. 6 vectors produced by pass 4 Test12= 1.23D-14 1.11D-08 XBig12= 1.08D-06 4.69D-04. 4 vectors produced by pass 5 Test12= 1.23D-14 1.11D-08 XBig12= 1.17D-08 3.15D-05. 3 vectors produced by pass 6 Test12= 1.23D-14 1.11D-08 XBig12= 1.67D-10 5.05D-06. 1 vectors produced by pass 7 Test12= 1.23D-14 1.11D-08 XBig12= 5.02D-13 2.71D-07. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 38 with 6 vectors. Isotropic polarizability for W= 0.000000 21.87 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 (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (PI) (PI) Virtual (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (PI) (PI) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- **********-176.31024-165.71362-165.71167-165.71167 Alpha occ. eigenvalues -- -35.80656 -31.29930 -31.29387 -31.29387 -22.94984 Alpha occ. eigenvalues -- -22.94857 -22.94857 -22.94479 -22.94478 -6.35581 Alpha occ. eigenvalues -- -4.76766 -4.75373 -4.75373 -2.03415 -2.02896 Alpha occ. eigenvalues -- -2.02896 -2.01707 -2.01706 -0.67258 -0.41236 Alpha occ. eigenvalues -- -0.28337 -0.28337 Alpha virt. eigenvalues -- -0.04303 0.14779 0.19641 0.19641 0.20054 Alpha virt. eigenvalues -- 0.34537 0.36177 0.36177 0.39586 0.39588 Alpha virt. eigenvalues -- 0.59075 1.23699 1.24502 1.24502 1.36159 Alpha virt. eigenvalues -- 1.36159 1.70961 2.30143 3.95517 3.95522 Alpha virt. eigenvalues -- 3.96870 3.96870 4.05550 4.20085 5.95751 Alpha virt. eigenvalues -- 5.95751 5.99878 27.67218 28.30912 28.30912 Alpha virt. eigenvalues -- 28.34182 28.53091 28.53095 28.53594 28.53594 Alpha virt. eigenvalues -- 28.58489 127.86124 127.86124 127.88902 151.49668 Alpha virt. eigenvalues -- 1901.63403 Condensed to atoms (all electrons): 1 2 1 H 0.664064 0.286549 2 I 0.286549 52.762837 Mulliken charges: 1 1 H 0.049386 2 I -0.049386 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 I 0.000000 APT charges: 1 1 H 0.051137 2 I -0.051137 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 I 0.000000 Electronic spatial extent (au): = 73.4943 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.7415 Tot= 0.7415 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.4352 YY= -30.4352 ZZ= -25.5168 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.6395 YY= -1.6395 ZZ= 3.2789 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.5736 XYY= 0.0000 XXY= 0.0000 XXZ= 0.3176 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.3176 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -44.3844 YYYY= -44.3844 ZZZZ= -39.7074 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -14.7948 XXZZ= -15.0199 YYZZ= -15.0199 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.724784045567D+01 E-N=-1.646277583931D+04 KE= 6.919325322928D+03 Symmetry A1 KE= 4.741830890406D+03 Symmetry A2 KE= 1.926120477020D+02 Symmetry B1 KE= 9.924411924100D+02 Symmetry B2 KE= 9.924411924100D+02 Exact polarizability: 18.676 0.000 18.676 0.000 0.000 28.257 Approx polarizability: 26.694 0.000 26.694 0.000 0.000 47.200 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 53. Full mass-weighted force constant matrix: Low frequencies --- -0.0225 -0.0224 0.0274 135.3931 135.3931 2340.1005 Diagonal vibrational polarizability: 0.0000000 0.0000000 0.0062228 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 SG Frequencies -- 2340.1005 Red. masses -- 1.0158 Frc consts -- 3.2773 IR Inten -- 1.2662 Atom AN X Y Z 1 1 0.00 0.00 1.00 2 53 0.00 0.00 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 53 and mass 126.90040 Molecular mass: 127.90823 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 0.00000 9.44130 9.44130 X 0.00000 0.00000 1.00000 Y 0.00000 1.00000 0.00000 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 1. Rotational temperature (Kelvin) 9.17393 Rotational constant (GHZ): 191.153822 Zero-point vibrational energy 13996.9 (Joules/Mol) 3.34534 (Kcal/Mol) Vibrational temperatures: 3366.88 (Kelvin) Zero-point correction= 0.005331 (Hartree/Particle) Thermal correction to Energy= 0.007692 Thermal correction to Enthalpy= 0.008636 Thermal correction to Gibbs Free Energy= -0.014815 Sum of electronic and zero-point Energies= -6920.126973 Sum of electronic and thermal Energies= -6920.124612 Sum of electronic and thermal Enthalpies= -6920.123668 Sum of electronic and thermal Free Energies= -6920.147119 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 4.827 4.971 49.357 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.452 Rotational 0.592 1.987 8.905 Vibrational 3.345 0.003 0.000 Q Log10(Q) Ln(Q) Total Bot 0.652437D+07 6.814538 15.691055 Total V=0 0.184794D+10 9.266688 21.337337 Vib (Bot) 0.353066D-02 -2.452144 -5.646271 Vib (V=0) 0.100001D+01 0.000005 0.000012 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.568595D+08 7.754803 17.856094 Rotational 0.324997D+02 1.511880 3.481231 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000000 0.000000000 -0.000003944 2 53 0.000000000 0.000000000 0.000003944 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003944 RMS 0.000002277 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000003944 RMS 0.000003944 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 0.20721 ITU= 0 Eigenvalues --- 0.20721 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00001346 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.07285 0.00000 0.00000 0.00002 0.00002 3.07287 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000010 0.001800 YES RMS Displacement 0.000013 0.001200 YES Predicted change in Energy=-3.753172D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6261 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-15\Freq\RB3LYP\Gen\H1I1\BESSELMAN\14-Oct-2016\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ChkBas Freq\\HI\\ 0,1\H,0.,0.,0.0119593145\I,0.,0.,1.6380406855\\Version=EM64L-G09RevD.0 1\State=1-SG\HF=-6920.1323039\RMSD=1.340e-09\RMSF=2.277e-06\ZeroPoint= 0.0053311\Thermal=0.0076917\Dipole=0.,0.,-0.2917459\DipoleDeriv=0.0947 25,0.,0.,0.,0.094725,0.,0.,0.,-0.0360378,-0.094725,0.,0.,0.,-0.094725, 0.,0.,0.,0.0360378\Polar=18.6758196,0.,18.6758196,0.,0.,28.2573908\PG= C*V [C*(H1I1)]\NImag=0\\0.00069364,0.,0.00069364,0.,0.,0.20720973,-0.0 0069364,0.,0.,0.00069364,0.,-0.00069364,0.,0.,0.00069364,0.,0.,-0.2072 0973,0.,0.,0.20720973\\0.,0.,0.00000394,0.,0.,-0.00000394\\\@ IN THE LONG RUN, DIGGING FOR TRUTH HAS ALWAYS PROVED NOT ONLY MORE INTERESTING BUT MORE PROFITABLE THAN DIGGING FOR GOLD. -- GEORGE R. HARRISON Job cpu time: 0 days 0 hours 0 minutes 8.1 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 14 10:14:52 2016.