Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/350723/Gau-4421.inp" -scrdir="/scratch/webmo-13362/350723/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 4422. 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 20-Mar-2019 ****************************************** ------------------------------------------------------------------- #N MP2/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Connectivity ------------------------------------------------------------------- 1/14=-1,18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=9,16=1,25=1,30=1,70=2201,71=1,72=1/1,2,3; 4//1; 5/5=2,38=5,53=1/2; 8/6=4,10=2/1; 9/15=2,16=-3/6; 10/5=1/2; 6/7=2,8=2,9=2,10=2/1; 7/12=2/1,2,3,16; 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=1,11=9,16=1,25=1,30=1,70=2205,71=1,72=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=1/2; 8/6=4,10=2/1; 9/15=2,16=-3/6; 10/5=1/2; 7/12=2/1,2,3,16; 1/14=-1,18=20,19=15/3(-8); 2/9=110/2; 6/7=2,8=2,9=2,10=2/1; 99//99; ----------- H2O - Water ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O H 1 B1 H 1 B2 2 A1 Variables: B1 0.9687 B2 0.9687 A1 103.97185 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9687 estimate D2E/DX2 ! ! R2 R(1,3) 0.9687 estimate D2E/DX2 ! ! A1 A(2,1,3) 103.9718 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 8 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 0.968702 3 1 0 0.940042 0.000000 -0.233888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.968702 0.000000 3 H 0.968702 1.526402 0.000000 Stoichiometry H2O Framework group C2V[C2(O),SGV(H2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.119316 2 1 0 0.000000 0.763201 -0.477264 3 1 0 0.000000 -0.763201 -0.477264 --------------------------------------------------------------------- Rotational constants (GHZ): 793.2500004 430.4514710 279.0350731 Standard basis: 6-31G(d) (6D, 7F) There are 10 symmetry adapted cartesian basis functions of A1 symmetry. There are 1 symmetry adapted cartesian basis functions of A2 symmetry. There are 3 symmetry adapted cartesian basis functions of B1 symmetry. There are 5 symmetry adapted cartesian basis functions of B2 symmetry. There are 10 symmetry adapted basis functions of A1 symmetry. There are 1 symmetry adapted basis functions of A2 symmetry. There are 3 symmetry adapted basis functions of B1 symmetry. There are 5 symmetry adapted basis functions of B2 symmetry. 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.0870753362 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 3. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 0.000000 0.000000 0.119316 2 H 2 1.4430 1.100 0.000000 0.763201 -0.477264 3 H 3 1.4430 1.100 0.000000 -0.763201 -0.477264 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 4.23D-02 NBF= 10 1 3 5 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 3 5 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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 (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (A2) (B1) (A1) (B2) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=3072308. 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. Inv3: Mode=1 IEnd= 460992. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 56. Iteration 1 A*A^-1 deviation from orthogonality is 2.84D-15 for 334 34. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 146. Iteration 1 A^-1*A deviation from orthogonality is 6.69D-16 for 231 203. Error on total polarization charges = 0.00118 SCF Done: E(RHF) = -76.0180977192 A.U. after 10 cycles NFock= 10 Conv=0.33D-08 -V/T= 2.0033 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 2 19 NBasis= 19 NAE= 5 NBE= 5 NFC= 1 NFV= 0 NROrb= 18 NOA= 4 NOB= 4 NVA= 14 NVB= 14 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 2 to 5 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.6196733580D-02 E2= -0.2392880710D-01 alpha-beta T2 = 0.3661630195D-01 E2= -0.1389515971D+00 beta-beta T2 = 0.6196733580D-02 E2= -0.2392880710D-01 ANorm= 0.1024211779D+01 E2 = -0.1868092113D+00 EUMP2 = -0.76204906930543D+02 IDoAtm=111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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=1854213. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=5.95D-03 Max=2.33D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=7.98D-04 Max=4.41D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.31D-04 Max=1.74D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=4.87D-05 Max=1.98D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.41D-06 Max=2.47D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.24D-06 Max=4.47D-06 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.41D-07 Max=7.68D-07 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.08D-08 Max=5.80D-08 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=7.64D-10 Max=2.95D-09 NDo= 1 LinEq1: Iter= 9 NonCon= 0 RMS=4.62D-11 Max=2.14D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 9 iterations. 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 (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (A2) (B1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -20.56354 -1.33724 -0.69994 -0.57598 -0.50129 Alpha virt. eigenvalues -- 0.22230 0.31613 1.01430 1.12132 1.16087 Alpha virt. eigenvalues -- 1.16122 1.37451 1.43933 2.01557 2.03181 Alpha virt. eigenvalues -- 2.06284 2.60520 2.92327 3.95952 Condensed to atoms (all electrons): 1 2 3 1 O 8.384869 0.265129 0.265129 2 H 0.265129 0.294551 -0.017244 3 H 0.265129 -0.017244 0.294551 Mulliken charges: 1 1 O -0.915127 2 H 0.457564 3 H 0.457564 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O 0.000000 Electronic spatial extent (au): = 18.9909 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -2.4498 Tot= 2.4498 Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.2605 YY= -4.0143 ZZ= -5.9381 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5229 YY= 1.7233 ZZ= -0.2005 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.6702 XYY= 0.0000 XXY= 0.0000 XXZ= -0.4394 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.5529 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5.2429 YYYY= -5.2702 ZZZZ= -6.0709 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.0371 XXZZ= -1.9417 YYZZ= -1.5134 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 9.087075336235D+00 E-N=-1.986778598026D+02 KE= 7.576910170847D+01 Symmetry A1 KE= 6.771352073031D+01 Symmetry A2 KE= 5.196259981664D-35 Symmetry B1 KE= 4.527753495061D+00 Symmetry B2 KE= 3.527827483099D+00 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=2. Calling FoFJK, ICntrl= 10002127 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 8 -0.002617347 0.000000000 -0.002045932 2 1 0.001250618 0.000000000 0.001097236 3 1 0.001366729 0.000000000 0.000948696 ------------------------------------------------------------------- Cartesian Forces: Max 0.002617347 RMS 0.001356969 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002289358 RMS 0.001596769 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 A1 R1 0.53643 R2 0.00000 0.53643 A1 0.00000 0.00000 0.16000 ITU= 0 Eigenvalues --- 0.16000 0.53643 0.53643 RFO step: Lambda=-3.72459068D-05 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00758481 RMS(Int)= 0.00003932 Iteration 2 RMS(Cart)= 0.00003835 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.01D-15 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83058 0.00110 0.00000 0.00205 0.00205 1.83263 R2 1.83058 0.00110 0.00000 0.00205 0.00205 1.83263 A1 1.81465 -0.00229 0.00000 -0.01431 -0.01431 1.80035 Item Value Threshold Converged? Maximum Force 0.002289 0.000450 NO RMS Force 0.001597 0.000300 NO Maximum Displacement 0.007492 0.001800 NO RMS Displacement 0.007605 0.001200 NO Predicted change in Energy=-1.862295D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.003212 0.000000 -0.002511 2 1 0 0.003724 0.000000 0.967248 3 1 0 0.939531 0.000000 -0.229924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.969784 0.000000 3 H 0.969784 1.519525 0.000000 Stoichiometry H2O Framework group C2V[C2(O),SGV(H2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.120539 2 1 0 0.000000 0.759762 -0.482157 3 1 0 0.000000 -0.759762 -0.482157 --------------------------------------------------------------------- Rotational constants (GHZ): 777.2318249 434.3566855 278.6390234 Standard basis: 6-31G(d) (6D, 7F) There are 10 symmetry adapted cartesian basis functions of A1 symmetry. There are 1 symmetry adapted cartesian basis functions of A2 symmetry. There are 3 symmetry adapted cartesian basis functions of B1 symmetry. There are 5 symmetry adapted cartesian basis functions of B2 symmetry. There are 10 symmetry adapted basis functions of A1 symmetry. There are 1 symmetry adapted basis functions of A2 symmetry. There are 3 symmetry adapted basis functions of B1 symmetry. There are 5 symmetry adapted basis functions of B2 symmetry. 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.0788897129 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 3. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 0.000000 0.000000 0.120539 2 H 2 1.4430 1.100 0.000000 0.759762 -0.482157 3 H 3 1.4430 1.100 0.000000 -0.759762 -0.482157 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 4.24D-02 NBF= 10 1 3 5 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 3 5 Initial guess from the checkpoint file: "/scratch/webmo-13362/350723/Gau-4422.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 (A1) (A1) (B2) (A1) (B1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (B1) (B1) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=3068512. 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. Inv3: Mode=1 IEnd= 451632. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 58. Iteration 1 A*A^-1 deviation from orthogonality is 3.28D-15 for 285 9. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 58. Iteration 1 A^-1*A deviation from orthogonality is 1.20D-15 for 285 9. Error on total polarization charges = 0.00119 SCF Done: E(RHF) = -76.0179904251 A.U. after 8 cycles NFock= 8 Conv=0.41D-08 -V/T= 2.0033 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 2 19 NBasis= 19 NAE= 5 NBE= 5 NFC= 1 NFV= 0 NROrb= 18 NOA= 4 NOB= 4 NVA= 14 NVB= 14 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 2 to 5 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.6204962947D-02 E2= -0.2394160661D-01 alpha-beta T2 = 0.3668500195D-01 E2= -0.1390516416D+00 beta-beta T2 = 0.6204962947D-02 E2= -0.2394160661D-01 ANorm= 0.1024253351D+01 E2 = -0.1869348548D+00 EUMP2 = -0.76204925279904D+02 IDoAtm=111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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=1847304. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=5.98D-03 Max=2.34D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=7.95D-04 Max=4.40D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.29D-04 Max=1.74D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=4.92D-05 Max=1.99D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.50D-06 Max=2.50D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.25D-06 Max=4.49D-06 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.43D-07 Max=7.74D-07 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.10D-08 Max=5.88D-08 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=7.73D-10 Max=3.00D-09 NDo= 1 LinEq1: Iter= 9 NonCon= 0 RMS=4.68D-11 Max=2.17D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 9 iterations. 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. D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=2. Calling FoFJK, ICntrl= 10002127 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 8 -0.000337081 0.000000000 -0.000263490 2 1 -0.000092682 0.000000000 0.000465925 3 1 0.000429763 0.000000000 -0.000202435 ------------------------------------------------------------------- Cartesian Forces: Max 0.000465925 RMS 0.000265498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000465250 RMS 0.000393224 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.83D-05 DEPred=-1.86D-05 R= 9.85D-01 TightC=F SS= 1.41D+00 RLast= 1.46D-02 DXNew= 5.0454D-01 4.3784D-02 Trust test= 9.85D-01 RLast= 1.46D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 A1 R1 0.51465 R2 -0.02178 0.51465 A1 0.02629 0.02629 0.17985 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.17550 0.49722 0.53643 RFO step: Lambda=-9.58429718D-07 EMin= 1.75499393D-01 Quartic linear search produced a step of -0.01612. Iteration 1 RMS(Cart)= 0.00091101 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.77D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83263 0.00047 -0.00003 0.00094 0.00091 1.83353 R2 1.83263 0.00047 -0.00003 0.00094 0.00091 1.83353 A1 1.80035 0.00018 0.00023 0.00048 0.00071 1.80106 Item Value Threshold Converged? Maximum Force 0.000465 0.000450 NO RMS Force 0.000393 0.000300 NO Maximum Displacement 0.000889 0.001800 YES RMS Displacement 0.000911 0.001200 YES Predicted change in Energy=-4.842437D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.003227 0.000000 -0.002522 2 1 0 0.003368 0.000000 0.967719 3 1 0 0.939902 0.000000 -0.230383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.970264 0.000000 3 H 0.970264 1.520705 0.000000 Stoichiometry H2O Framework group C2V[C2(O),SGV(H2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.120545 2 1 0 0.000000 0.760353 -0.482179 3 1 0 0.000000 -0.760353 -0.482179 --------------------------------------------------------------------- Rotational constants (GHZ): 777.1614542 433.6825499 278.3524219 Standard basis: 6-31G(d) (6D, 7F) There are 10 symmetry adapted cartesian basis functions of A1 symmetry. There are 1 symmetry adapted cartesian basis functions of A2 symmetry. There are 3 symmetry adapted cartesian basis functions of B1 symmetry. There are 5 symmetry adapted cartesian basis functions of B2 symmetry. There are 10 symmetry adapted basis functions of A1 symmetry. There are 1 symmetry adapted basis functions of A2 symmetry. There are 3 symmetry adapted basis functions of B1 symmetry. There are 5 symmetry adapted basis functions of B2 symmetry. 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.0743050696 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 3. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 0.000000 0.000000 0.120545 2 H 2 1.4430 1.100 0.000000 0.760353 -0.482179 3 H 3 1.4430 1.100 0.000000 -0.760353 -0.482179 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 4.24D-02 NBF= 10 1 3 5 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 3 5 Initial guess from the checkpoint file: "/scratch/webmo-13362/350723/Gau-4422.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 (A1) (A1) (B2) (A1) (B1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (B1) (B1) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=3068512. 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. Inv3: Mode=1 IEnd= 451632. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 181. Iteration 1 A*A^-1 deviation from orthogonality is 3.65D-15 for 285 9. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 93. Iteration 1 A^-1*A deviation from orthogonality is 7.47D-16 for 247 181. Error on total polarization charges = 0.00119 SCF Done: E(RHF) = -76.0179536924 A.U. after 7 cycles NFock= 7 Conv=0.47D-08 -V/T= 2.0033 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 2 19 NBasis= 19 NAE= 5 NBE= 5 NFC= 1 NFV= 0 NROrb= 18 NOA= 4 NOB= 4 NVA= 14 NVB= 14 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 2 to 5 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.6207335095D-02 E2= -0.2394533035D-01 alpha-beta T2 = 0.3670505145D-01 E2= -0.1390813825D+00 beta-beta T2 = 0.6207335095D-02 E2= -0.2394533035D-01 ANorm= 0.1024265455D+01 E2 = -0.1869720432D+00 EUMP2 = -0.76204925735656D+02 IDoAtm=111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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=1847304. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=5.99D-03 Max=2.34D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=7.95D-04 Max=4.41D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.29D-04 Max=1.74D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=4.93D-05 Max=1.99D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.51D-06 Max=2.50D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.25D-06 Max=4.49D-06 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.43D-07 Max=7.77D-07 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.10D-08 Max=5.90D-08 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=7.75D-10 Max=3.00D-09 NDo= 1 LinEq1: Iter= 9 NonCon= 0 RMS=4.70D-11 Max=2.18D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 9 iterations. 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. D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=2. Calling FoFJK, ICntrl= 10002127 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 8 0.000020429 0.000000000 0.000015969 2 1 0.000004947 0.000000000 -0.000027380 3 1 -0.000025376 0.000000000 0.000011411 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027380 RMS 0.000015708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027346 RMS 0.000022980 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.56D-07 DEPred=-4.84D-07 R= 9.41D-01 Trust test= 9.41D-01 RLast= 1.47D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 A1 R1 0.52787 R2 -0.00856 0.52787 A1 0.03099 0.03099 0.18144 ITU= 0 1 0 Eigenvalues --- 0.17585 0.52491 0.53643 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.94510 0.05490 Iteration 1 RMS(Cart)= 0.00004855 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.75D-16 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83353 -0.00003 -0.00005 0.00000 -0.00005 1.83348 R2 1.83353 -0.00003 -0.00005 0.00000 -0.00005 1.83348 A1 1.80106 -0.00001 -0.00004 0.00000 -0.00003 1.80102 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.000048 0.001800 YES RMS Displacement 0.000049 0.001200 YES Predicted change in Energy=-1.546298D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9703 -DE/DX = 0.0 ! ! R2 R(1,3) 0.9703 -DE/DX = 0.0 ! ! A1 A(2,1,3) 103.193 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.003227 0.000000 -0.002522 2 1 0 0.003368 0.000000 0.967719 3 1 0 0.939902 0.000000 -0.230383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.970264 0.000000 3 H 0.970264 1.520705 0.000000 Stoichiometry H2O Framework group C2V[C2(O),SGV(H2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.120545 2 1 0 0.000000 0.760353 -0.482179 3 1 0 0.000000 -0.760353 -0.482179 --------------------------------------------------------------------- Rotational constants (GHZ): 777.1614542 433.6825499 278.3524219 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (A2) (B1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -20.56420 -1.33706 -0.69764 -0.57724 -0.50145 Alpha virt. eigenvalues -- 0.22199 0.31563 1.01037 1.12113 1.16103 Alpha virt. eigenvalues -- 1.16229 1.37332 1.44228 2.01381 2.03279 Alpha virt. eigenvalues -- 2.06223 2.60307 2.91927 3.95729 Condensed to atoms (all electrons): 1 2 3 1 O 8.384491 0.264760 0.264760 2 H 0.264760 0.295838 -0.017604 3 H 0.264760 -0.017604 0.295838 Mulliken charges: 1 1 O -0.914012 2 H 0.457006 3 H 0.457006 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O 0.000000 Electronic spatial extent (au): = 19.0126 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -2.4676 Tot= 2.4676 Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.2638 YY= -4.0477 ZZ= -5.9156 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5214 YY= 1.6947 ZZ= -0.1732 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.6899 XYY= 0.0000 XXY= 0.0000 XXZ= -0.4417 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.5557 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5.2464 YYYY= -5.3086 ZZZZ= -6.0889 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.0390 XXZZ= -1.9476 YYZZ= -1.5114 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 9.074305069574D+00 E-N=-1.986482318624D+02 KE= 7.576447108615D+01 Symmetry A1 KE= 6.770844979187D+01 Symmetry A2 KE= 5.100583668245D-35 Symmetry B1 KE= 4.528848257946D+00 Symmetry B2 KE= 3.527173036333D+00 B after Tr= 0.004268 0.000000 0.003337 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: O H,1,B1 H,1,B2,2,A1 Variables: B1=0.97026373 B2=0.97026373 A1=103.19302123 1\1\GINC-COMPUTE-0-6\FOpt\RMP2-FC\6-31G(d)\H2O1\ZDANOVSKAIA\20-Mar-201 9\0\\#N MP2/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Connectivi ty\\H2O - Water\\0,1\O,-0.0032267947,0.,-0.0025223253\H,0.0033675777,0 .,0.9677189979\H,0.9399016185,0.,-0.2303830438\\Version=EM64L-G09RevD. 01\State=1-A1\HF=-76.0179537\MP2=-76.2049257\RMSD=4.749e-09\RMSF=1.571 e-05\Dipole=0.751006,0.,0.5870474\PG=C02V [C2(O1),SGV(H2)]\\@ SLITHERY-DITHERY FRIEDRICH A. KEKULE DREAMT ON A BUS OF THINGS FREUD WOULD THINK KEEN. MOST OF THE TIME THEY WERE HERPETOLOGICAL BITING THEIR TAILS IN THE SHAPE OF BENZENE. Job cpu time: 0 days 0 hours 0 minutes 9.2 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 20 19:40:09 2019. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RMP2(FC)/6-31G(d) 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=1,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,72=1,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,53=1,98=1/2; 8/6=3,8=1,10=2,19=11,30=-1/1; 9/15=3,16=-3/6; 11/6=1,8=1,15=11,17=12,24=-1,27=1,28=-2,29=300,32=6,42=3/1,2,10; 10/6=2,21=1/2; 8/6=4,8=1,10=2,19=11,30=-1/11,4; 10/5=1,20=4/2; 11/12=2,14=11,16=1,17=2,28=-2,42=3/2,10,12; 6/7=2,8=2,9=2,10=2/1; 7/8=1,10=1,12=2,25=1,44=2/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/350723/Gau-4422.chk" ----------- H2O - Water ----------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. O,0,-0.0032267947,0.,-0.0025223253 H,0,0.0033675777,0.,0.9677189979 H,0,0.9399016185,0.,-0.2303830438 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9703 calculate D2E/DX2 analytically ! ! R2 R(1,3) 0.9703 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 103.193 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 8 0 -0.003227 0.000000 -0.002522 2 1 0 0.003368 0.000000 0.967719 3 1 0 0.939902 0.000000 -0.230383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.970264 0.000000 3 H 0.970264 1.520705 0.000000 Stoichiometry H2O Framework group C2V[C2(O),SGV(H2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.120545 2 1 0 0.000000 0.760353 -0.482179 3 1 0 0.000000 -0.760353 -0.482179 --------------------------------------------------------------------- Rotational constants (GHZ): 777.1614542 433.6825499 278.3524219 Standard basis: 6-31G(d) (6D, 7F) There are 10 symmetry adapted cartesian basis functions of A1 symmetry. There are 1 symmetry adapted cartesian basis functions of A2 symmetry. There are 3 symmetry adapted cartesian basis functions of B1 symmetry. There are 5 symmetry adapted cartesian basis functions of B2 symmetry. There are 10 symmetry adapted basis functions of A1 symmetry. There are 1 symmetry adapted basis functions of A2 symmetry. There are 3 symmetry adapted basis functions of B1 symmetry. There are 5 symmetry adapted basis functions of B2 symmetry. 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.0743050696 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 3. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 0.000000 0.000000 0.120545 2 H 2 1.4430 1.100 0.000000 0.760353 -0.482179 3 H 3 1.4430 1.100 0.000000 -0.760353 -0.482179 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 4.24D-02 NBF= 10 1 3 5 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 3 5 Initial guess from the checkpoint file: "/scratch/webmo-13362/350723/Gau-4422.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 (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (A2) (B1) (A1) (B2) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=3068512. 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. Inv3: Mode=1 IEnd= 451632. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 181. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 285 9. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 93. Iteration 1 A^-1*A deviation from orthogonality is 8.35D-16 for 247 181. Error on total polarization charges = 0.00119 SCF Done: E(RHF) = -76.0179536924 A.U. after 1 cycles NFock= 1 Conv=0.52D-09 -V/T= 2.0033 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 2 19 NBasis= 19 NAE= 5 NBE= 5 NFC= 1 NFV= 0 NROrb= 18 NOA= 4 NOB= 4 NVA= 14 NVB= 14 Disk-based method using ON**2 memory for 4 occupieds at a time. Permanent disk used for amplitudes= 5810 words. Estimated scratch disk usage= 810259 words. Actual scratch disk usage= 810259 words. JobTyp=1 Pass 1: I= 2 to 5 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.6207335105D-02 E2= -0.2394533039D-01 alpha-beta T2 = 0.3670505148D-01 E2= -0.1390813826D+00 beta-beta T2 = 0.6207335105D-02 E2= -0.2394533039D-01 ANorm= 0.1024265455D+01 E2 = -0.1869720434D+00 EUMP2 = -0.76204925735822D+02 G2DrvN: will do 4 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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=111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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=1847304. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 12. 9 vectors produced by pass 0 Test12= 5.83D-16 8.33D-09 XBig12= 1.17D+00 7.49D-01. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 5.83D-16 8.33D-09 XBig12= 5.30D-02 1.19D-01. 9 vectors produced by pass 2 Test12= 5.83D-16 8.33D-09 XBig12= 7.01D-04 1.05D-02. 9 vectors produced by pass 3 Test12= 5.83D-16 8.33D-09 XBig12= 3.58D-06 8.31D-04. 9 vectors produced by pass 4 Test12= 5.83D-16 8.33D-09 XBig12= 1.18D-08 5.03D-05. 8 vectors produced by pass 5 Test12= 5.83D-16 8.33D-09 XBig12= 1.50D-11 2.08D-06. 2 vectors produced by pass 6 Test12= 5.83D-16 8.33D-09 XBig12= 5.09D-14 9.77D-08. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 55 with 9 vectors. 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. MDV= 33554432. Form MO integral derivatives with frozen-active canonical formalism. Discarding MO integrals. Reordered first order wavefunction length = 9800 In DefCFB: NBatch= 1 ICI= 5 ICA= 14 LFMax= 14 Large arrays: LIAPS= 101080 LIARS= 139650 words. Semi-Direct transformation. ModeAB= 4 MOrb= 5 LenV= 33388677 LASXX= 12935 LTotXX= 12935 LenRXX= 28035 LTotAB= 15100 MaxLAS= 17385 LenRXY= 0 NonZer= 40970 LenScr= 785920 LnRSAI= 17385 LnScr1= 785920 LExtra= 0 Total= 1617260 MaxDsk= -1 SrtSym= T ITran= 4 JobTyp=0 Pass 1: I= 1 to 5. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.6207335105D-02 E2= -0.2394533039D-01 alpha-beta T2 = 0.3670505148D-01 E2= -0.1390813826D+00 beta-beta T2 = 0.6207335105D-02 E2= -0.2394533039D-01 ANorm= 0.1448530098D+01 E2 = -0.1869720434D+00 EUMP2 = -0.76204925735822D+02 IDoAtm=111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=5.99D-03 Max=2.34D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=7.95D-04 Max=4.41D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.29D-04 Max=1.74D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=4.93D-05 Max=1.99D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.51D-06 Max=2.50D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.25D-06 Max=4.49D-06 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.43D-07 Max=7.77D-07 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.10D-08 Max=5.90D-08 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=7.75D-10 Max=3.00D-09 NDo= 1 LinEq1: Iter= 9 NonCon= 0 RMS=4.70D-11 Max=2.18D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 9 iterations. 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. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 4 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=F DoGrad=F DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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. R2 and R3 integrals will be kept in memory, NReq= 856290. DD1Dir will call FoFMem 1 times, MxPair= 30 NAB= 15 NAA= 0 NBB= 0. G2PCM: DoFxE=F DoFxN=F DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. Discarding MO integrals. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (A2) (B1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -20.56420 -1.33706 -0.69764 -0.57724 -0.50145 Alpha virt. eigenvalues -- 0.22199 0.31563 1.01037 1.12113 1.16103 Alpha virt. eigenvalues -- 1.16229 1.37332 1.44228 2.01381 2.03279 Alpha virt. eigenvalues -- 2.06223 2.60307 2.91927 3.95729 Condensed to atoms (all electrons): 1 2 3 1 O 8.384491 0.264760 0.264760 2 H 0.264760 0.295838 -0.017604 3 H 0.264760 -0.017604 0.295838 Mulliken charges: 1 1 O -0.914012 2 H 0.457006 3 H 0.457006 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O 0.000000 APT charges: 1 1 O -0.642842 2 H 0.321421 3 H 0.321421 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O 0.000000 Electronic spatial extent (au): = 19.0126 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -2.4676 Tot= 2.4676 Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.2638 YY= -4.0477 ZZ= -5.9156 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5214 YY= 1.6947 ZZ= -0.1732 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.6899 XYY= 0.0000 XXY= 0.0000 XXZ= -0.4417 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.5557 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5.2464 YYYY= -5.3086 ZZZZ= -6.0889 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.0390 XXZZ= -1.9476 YYZZ= -1.5114 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 9.074305069574D+00 E-N=-1.986482318628D+02 KE= 7.576447108533D+01 Symmetry A1 KE= 6.770844978158D+01 Symmetry A2 KE= 5.916387386734D-35 Symmetry B1 KE= 4.528848245439D+00 Symmetry B2 KE= 3.527173058302D+00 Exact polarizability: 2.984 0.000 7.445 0.000 0.000 5.546 Approx polarizability: 2.362 0.000 5.397 0.000 0.000 4.176 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=2 Calling FoFJK, ICntrl= 10100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -148.5794 -49.7671 -0.0029 -0.0013 -0.0007 69.2789 Low frequencies --- 1732.1975 3770.2179 3890.8454 Diagonal vibrational polarizability: 0.0000000 0.1349138 1.1330749 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 2 3 A1 A1 B2 Frequencies -- 1732.1975 3770.2179 3890.8434 Red. masses -- 1.0817 1.0461 1.0806 Frc consts -- 1.9122 8.7611 9.6379 IR Inten -- 122.3165 19.0327 75.8946 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.07 0.00 0.00 0.05 0.00 0.07 0.00 2 1 0.00 -0.43 -0.56 0.00 0.58 -0.40 0.00 -0.55 0.44 3 1 0.00 0.43 -0.56 0.00 -0.58 -0.40 0.00 -0.55 -0.44 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 8 and mass 15.99491 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Molecular mass: 18.01056 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 2.322222 4.161434 6.483655 X 0.000000 0.000000 1.000000 Y 1.000000 0.000000 0.000000 Z 0.000000 1.000000 0.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 37.29782 20.81345 13.35879 Rotational constants (GHZ): 777.16145 433.68255 278.35242 Zero-point vibrational energy 56184.2 (Joules/Mol) 13.42834 (Kcal/Mol) Vibrational temperatures: 2492.24 5424.50 5598.05 (Kelvin) Zero-point correction= 0.021399 (Hartree/Particle) Thermal correction to Energy= 0.024234 Thermal correction to Enthalpy= 0.025178 Thermal correction to Gibbs Free Energy= 0.003726 Sum of electronic and zero-point Energies= -76.183526 Sum of electronic and thermal Energies= -76.180692 Sum of electronic and thermal Enthalpies= -76.179748 Sum of electronic and thermal Free Energies= -76.201200 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 15.207 5.994 45.149 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 34.608 Rotational 0.889 2.981 10.537 Vibrational 13.429 0.033 0.004 Q Log10(Q) Ln(Q) Total Bot 0.193250D-01 -1.713880 -3.946355 Total V=0 0.134632D+09 8.129148 18.718054 Vib (Bot) 0.143573D-09 -9.842926 -22.664175 Vib (V=0) 0.100023D+01 0.000102 0.000234 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.300432D+07 6.477746 14.915562 Rotational 0.448022D+02 1.651300 3.802258 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000020428 0.000000000 0.000015968 2 1 0.000004947 0.000000000 -0.000027380 3 1 -0.000025375 0.000000000 0.000011412 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027380 RMS 0.000015708 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000027346 RMS 0.000022979 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 R2 A1 R1 0.52745 R2 -0.00876 0.52745 A1 0.03065 0.03065 0.18215 ITU= 0 Eigenvalues --- 0.17666 0.52418 0.53621 Angle between quadratic step and forces= 12.10 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00004862 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.69D-16 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83353 -0.00003 0.00000 -0.00005 -0.00005 1.83348 R2 1.83353 -0.00003 0.00000 -0.00005 -0.00005 1.83348 A1 1.80106 -0.00001 0.00000 -0.00003 -0.00003 1.80102 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.000048 0.001800 YES RMS Displacement 0.000049 0.001200 YES Predicted change in Energy=-1.548657D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9703 -DE/DX = 0.0 ! ! R2 R(1,3) 0.9703 -DE/DX = 0.0 ! ! A1 A(2,1,3) 103.193 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-6\Freq\RMP2-FC\6-31G(d)\H2O1\ZDANOVSKAIA\20-Mar-201 9\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RMP2(FC)/6-31G(d) Freq\\H2O - Water\\0,1\O,-0.0032267947,0.,-0.0025223253\H,0.003367577 7,0.,0.9677189979\H,0.9399016185,0.,-0.2303830438\\Version=EM64L-G09Re vD.01\State=1-A1\HF=-76.0179537\MP2=-76.2049257\RMSD=5.211e-10\RMSF=1. 571e-05\ZeroPoint=0.0213994\Thermal=0.0242338\Dipole=0.751006,0.,0.587 0474\DipoleDeriv=-0.5330268,0.,0.0514278,0.,-0.8368813,0.,0.0514278,0. ,-0.5586179,0.3455318,0.,-0.0583061,0.,0.4184406,0.,-0.0324423,0.,0.20 02906,0.187495,0.,0.0068783,0.,0.4184406,0.,-0.0189856,0.,0.3583274\Po lar=6.2664632,0.,2.9835569,-0.9215705,0.,6.725048\PG=C02V [C2(O1),SGV( H2)]\NImag=0\\0.54052459,0.,0.00032513,-0.09236161,0.,0.58648486,-0.05 035920,0.,-0.04303121,0.05357834,0.,-0.00016257,0.,0.,0.00003405,0.025 96634,0.,-0.51314552,-0.01379394,0.,0.52747454,-0.49016539,0.,0.135392 82,-0.00321914,0.,-0.01217240,0.49338453,0.,-0.00016257,0.,0.,0.000128 52,0.,0.,0.00003405,0.06639526,0.,-0.07333934,0.05682515,0.,-0.0143290 2,-0.12322042,0.,0.08766836\\-0.00002043,0.,-0.00001597,-0.00000495,0. ,0.00002738,0.00002538,0.,-0.00001141\\\@ ... IT IS NO ONE DREAME THAT CAN PLEASE THESE ALL ... -- BEN JONSON Job cpu time: 0 days 0 hours 0 minutes 9.1 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 20 19:40:19 2019.