Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/556888/Gau-32072.inp" -scrdir="/scratch/webmo-13362/556888/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 32073. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). 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The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 18-Jan-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb --------------------------------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Connectivity --------------------------------------------------------------------- 1/18=20,19=15,26=3,38=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=2,25=1,30=1,70=2201,71=1,72=1,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=1/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------------- CO2 carbon dioxide in water --------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 1 B1 O 1 B2 2 A1 Variables: B1 1.275 B2 1.275 A1 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.275 estimate D2E/DX2 ! ! R2 R(1,3) 1.275 estimate D2E/DX2 ! ! A1 L(2,1,3,-1,-1) 180.0 estimate D2E/DX2 ! ! A2 L(2,1,3,-2,-2) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.275000 3 8 0 0.000000 0.000000 -1.275000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 O 1.275000 0.000000 3 O 1.275000 2.550000 0.000000 Stoichiometry CO2 Framework group D*H[O(C),C*(O.O)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.275000 3 8 0 0.000000 0.000000 -1.275000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 9.7181793 9.7181793 Standard basis: 6-31G(d) (6D, 7F) There are 14 symmetry adapted cartesian basis functions of AG symmetry. There are 2 symmetry adapted cartesian basis functions of B1G symmetry. There are 4 symmetry adapted cartesian basis functions of B2G symmetry. There are 4 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 10 symmetry adapted cartesian basis functions of B1U symmetry. There are 5 symmetry adapted cartesian basis functions of B2U symmetry. There are 5 symmetry adapted cartesian basis functions of B3U symmetry. There are 14 symmetry adapted basis functions of AG symmetry. There are 2 symmetry adapted basis functions of B1G symmetry. There are 4 symmetry adapted basis functions of B2G symmetry. There are 4 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 10 symmetry adapted basis functions of B1U symmetry. There are 5 symmetry adapted basis functions of B2U symmetry. There are 5 symmetry adapted basis functions of B3U symmetry. 45 basis functions, 84 primitive gaussians, 45 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 53.1252415669 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 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. 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: York/Karplus (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 C 1 1.9255 1.100 0.000000 0.000000 0.000000 2 O 2 1.7500 1.100 0.000000 0.000000 1.275000 3 O 3 1.7500 1.100 0.000000 0.000000 -1.275000 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 45 RedAO= T EigKep= 3.15D-03 NBF= 14 2 4 4 1 10 5 5 NBsUse= 45 1.00D-06 EigRej= -1.00D+00 NBFU= 14 2 4 4 1 10 5 5 ExpMin= 1.69D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (SGU) (SGG) (SGG) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) Virtual (PIU) (PIU) (SGG) (SGU) (PIU) (PIU) (SGG) (SGU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (DLTG) (DLTG) (DLTU) (DLTU) (SGU) (DLTG) (DLTG) (PIU) (PIU) (SGG) (SGU) (PIG) (PIG) (SGG) (SGG) (SGG) (SGU) The electronic state of the initial guess is 1-SGG. Keep R1 ints in memory in symmetry-blocked form, NReq=10963408. 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= 934092. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 128. Iteration 1 A*A^-1 deviation from orthogonality is 1.40D-15 for 122 88. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 1. Iteration 1 A^-1*A deviation from orthogonality is 1.05D-15 for 317 252. Error on total polarization charges = 0.00152 SCF Done: E(RB3LYP) = -188.547339844 A.U. after 9 cycles NFock= 9 Conv=0.18D-09 -V/T= 2.0128 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (SGU) (SGG) (SGG) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) Virtual (PIU) (PIU) (SGG) (SGU) (PIU) (PIU) (SGG) (SGU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (DLTG) (DLTG) (DLTU) (DLTU) (SGU) (DLTG) (DLTG) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGG) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -19.25241 -19.25240 -10.41809 -1.10908 -1.07015 Alpha occ. eigenvalues -- -0.57856 -0.51015 -0.47514 -0.47514 -0.36292 Alpha occ. eigenvalues -- -0.36292 Alpha virt. eigenvalues -- -0.03041 -0.03041 0.02664 0.37859 0.49389 Alpha virt. eigenvalues -- 0.49389 0.53723 0.59739 0.78873 0.86811 Alpha virt. eigenvalues -- 0.86811 0.92557 1.01674 1.01674 1.33035 Alpha virt. eigenvalues -- 1.34480 1.34480 1.44032 1.44032 1.73799 Alpha virt. eigenvalues -- 1.73799 1.81698 1.94770 1.94770 1.98979 Alpha virt. eigenvalues -- 1.98979 2.37942 2.76830 2.76830 2.78741 Alpha virt. eigenvalues -- 2.95576 3.61900 4.24098 4.34183 Condensed to atoms (all electrons): 1 2 3 1 C 4.254009 0.485765 0.485765 2 O 0.485765 7.925712 -0.024247 3 O 0.485765 -0.024247 7.925712 Mulliken charges: 1 1 C 0.774461 2 O -0.387230 3 O -0.387230 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.774461 2 O -0.387230 3 O -0.387230 Electronic spatial extent (au): = 129.5094 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.8914 YY= -14.8914 ZZ= -19.4804 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5296 YY= 1.5296 ZZ= -3.0593 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.0000 ZZZ= 0.0000 XYY= -0.0000 XXY= 0.0000 XXZ= -0.0000 XZZ= -0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -10.9989 YYYY= -10.9989 ZZZZ= -117.4449 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.6663 XXZZ= -21.1831 YYZZ= -21.1831 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 5.312524156687D+01 E-N=-5.486891896938D+02 KE= 1.861597020553D+02 Symmetry AG KE= 1.005172911128D+02 Symmetry B1G KE= 6.975962517132D-34 Symmetry B2G KE= 4.850985163701D+00 Symmetry B3G KE= 4.850985163701D+00 Symmetry AU KE= 1.343032970103D-34 Symmetry B1U KE= 6.872536365906D+01 Symmetry B2U KE= 3.607538478017D+00 Symmetry B3U KE= 3.607538478017D+00 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 -0.000000000 2 8 -0.000000000 -0.000000000 -0.158654203 3 8 -0.000000000 -0.000000000 0.158654203 ------------------------------------------------------------------- Cartesian Forces: Max 0.158654203 RMS 0.074790309 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.158654203 RMS 0.112185463 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 A2 R1 0.74643 R2 0.00000 0.74643 A1 0.00000 0.00000 0.03345 A2 0.00000 0.00000 0.00000 0.03345 ITU= 0 Eigenvalues --- 0.03345 0.03345 0.74643 0.74643 RFO step: Lambda=-6.22520690D-02 EMin= 3.34529075D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.13872579 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.93D-14 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.40940 -0.15865 0.00000 -0.19619 -0.19619 2.21321 R2 2.40940 -0.15865 0.00000 -0.19619 -0.19619 2.21321 A1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.158654 0.000450 NO RMS Force 0.112185 0.000300 NO Maximum Displacement 0.196188 0.001800 NO RMS Displacement 0.138726 0.001200 NO Predicted change in Energy=-3.352210D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.000000 2 8 0 0.000000 0.000000 1.171182 3 8 0 0.000000 0.000000 -1.171182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 O 1.171182 0.000000 3 O 1.171182 2.342364 0.000000 Stoichiometry CO2 Framework group D*H[O(C),C*(O.O)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.171182 3 8 0 0.000000 0.000000 -1.171182 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 11.5174575 11.5174575 Standard basis: 6-31G(d) (6D, 7F) There are 14 symmetry adapted cartesian basis functions of AG symmetry. There are 2 symmetry adapted cartesian basis functions of B1G symmetry. There are 4 symmetry adapted cartesian basis functions of B2G symmetry. There are 4 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 10 symmetry adapted cartesian basis functions of B1U symmetry. There are 5 symmetry adapted cartesian basis functions of B2U symmetry. There are 5 symmetry adapted cartesian basis functions of B3U symmetry. There are 14 symmetry adapted basis functions of AG symmetry. There are 2 symmetry adapted basis functions of B1G symmetry. There are 4 symmetry adapted basis functions of B2G symmetry. There are 4 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 10 symmetry adapted basis functions of B1U symmetry. There are 5 symmetry adapted basis functions of B2U symmetry. There are 5 symmetry adapted basis functions of B3U symmetry. 45 basis functions, 84 primitive gaussians, 45 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 57.8344718288 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 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. 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: York/Karplus (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 C 1 1.9255 1.100 0.000000 0.000000 0.000000 2 O 2 1.7500 1.100 0.000000 0.000000 1.171182 3 O 3 1.7500 1.100 0.000000 0.000000 -1.171182 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 45 RedAO= T EigKep= 2.83D-03 NBF= 14 2 4 4 1 10 5 5 NBsUse= 45 1.00D-06 EigRej= -1.00D+00 NBFU= 14 2 4 4 1 10 5 5 Initial guess from the checkpoint file: "/scratch/webmo-13362/556888/Gau-32073.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGU) (SGG) (SGG) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) Virtual (PIU) (PIU) (SGG) (SGU) (PIU) (PIU) (SGG) (SGU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (DLTG) (DLTG) (DLTU) (DLTU) (SGU) (DLTG) (DLTG) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGG) (SGG) (SGU) ExpMin= 1.69D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=10963408. 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= 934092. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 127. Iteration 1 A*A^-1 deviation from orthogonality is 1.47D-15 for 199 107. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 127. Iteration 1 A^-1*A deviation from orthogonality is 1.12D-15 for 411 71. Error on total polarization charges = 0.00128 SCF Done: E(RB3LYP) = -188.583327583 A.U. after 8 cycles NFock= 8 Conv=0.48D-08 -V/T= 2.0091 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 0.000000000 2 8 -0.000000000 -0.000000000 -0.004744556 3 8 -0.000000000 -0.000000000 0.004744556 ------------------------------------------------------------------- Cartesian Forces: Max 0.004744556 RMS 0.002236605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004744556 RMS 0.003354907 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.60D-02 DEPred=-3.35D-02 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 2.77D-01 DXNew= 5.0454D-01 8.3235D-01 Trust test= 1.07D+00 RLast= 2.77D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 A2 R1 0.76547 R2 0.01903 0.76547 A1 0.00000 0.00000 0.03345 A2 -0.00000 -0.00000 -0.00000 0.03345 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03345 0.03345 0.74643 0.78450 RFO step: Lambda= 0.00000000D+00 EMin= 3.34529075D-02 Quartic linear search produced a step of 0.02161. Iteration 1 RMS(Cart)= 0.00299803 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.16D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.21321 -0.00474 -0.00424 0.00000 -0.00424 2.20897 R2 2.21321 -0.00474 -0.00424 -0.00000 -0.00424 2.20897 A1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.004745 0.000450 NO RMS Force 0.003355 0.000300 NO Maximum Displacement 0.004240 0.001800 NO RMS Displacement 0.002998 0.001200 NO Predicted change in Energy=-2.612995D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.000000 2 8 0 0.000000 0.000000 1.168938 3 8 0 0.000000 0.000000 -1.168938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 O 1.168938 0.000000 3 O 1.168938 2.337876 0.000000 Stoichiometry CO2 Framework group D*H[O(C),C*(O.O)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.168938 3 8 0 0.000000 0.000000 -1.168938 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 11.5617126 11.5617126 Standard basis: 6-31G(d) (6D, 7F) There are 14 symmetry adapted cartesian basis functions of AG symmetry. There are 2 symmetry adapted cartesian basis functions of B1G symmetry. There are 4 symmetry adapted cartesian basis functions of B2G symmetry. There are 4 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 10 symmetry adapted cartesian basis functions of B1U symmetry. There are 5 symmetry adapted cartesian basis functions of B2U symmetry. There are 5 symmetry adapted cartesian basis functions of B3U symmetry. There are 14 symmetry adapted basis functions of AG symmetry. There are 2 symmetry adapted basis functions of B1G symmetry. There are 4 symmetry adapted basis functions of B2G symmetry. There are 4 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 10 symmetry adapted basis functions of B1U symmetry. There are 5 symmetry adapted basis functions of B2U symmetry. There are 5 symmetry adapted basis functions of B3U symmetry. 45 basis functions, 84 primitive gaussians, 45 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 57.9454779023 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 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. 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: York/Karplus (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 C 1 1.9255 1.100 0.000000 0.000000 0.000000 2 O 2 1.7500 1.100 0.000000 0.000000 1.168938 3 O 3 1.7500 1.100 0.000000 0.000000 -1.168938 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 45 RedAO= T EigKep= 2.82D-03 NBF= 14 2 4 4 1 10 5 5 NBsUse= 45 1.00D-06 EigRej= -1.00D+00 NBFU= 14 2 4 4 1 10 5 5 Initial guess from the checkpoint file: "/scratch/webmo-13362/556888/Gau-32073.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) Virtual (PIU) (PIU) (SGG) (SGU) (PIU) (PIU) (SGG) (SGU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (DLTG) (DLTG) (PIG) (PIG) (DLTU) (DLTU) (SGU) (DLTG) (DLTG) (PIU) (PIU) (SGG) (SGU) (PIG) (PIG) (SGG) (SGG) (SGG) (SGU) Keep R1 ints in memory in symmetry-blocked form, NReq=10963408. 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= 934092. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 124. Iteration 1 A*A^-1 deviation from orthogonality is 1.54D-15 for 356 244. Iteration 1 A^-1*A deviation from unit magnitude is 2.44D-15 for 57. Iteration 1 A^-1*A deviation from orthogonality is 9.07D-16 for 547 71. Error on total polarization charges = 0.00128 SCF Done: E(RB3LYP) = -188.583347507 A.U. after 7 cycles NFock= 7 Conv=0.89D-09 -V/T= 2.0090 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 0.000000000 2 8 -0.000000000 -0.000000000 0.000058053 3 8 -0.000000000 -0.000000000 -0.000058053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058053 RMS 0.000027366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000058053 RMS 0.000041050 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 1 2 3 DE= -1.99D-05 DEPred=-2.61D-05 R= 7.62D-01 TightC=F SS= 1.41D+00 RLast= 6.00D-03 DXNew= 8.4853D-01 1.7988D-02 Trust test= 7.62D-01 RLast= 6.00D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 A2 R1 0.93958 R2 0.19315 0.93958 A1 0.00000 0.00000 0.03345 A2 -0.00000 -0.00000 -0.00000 0.03345 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03345 0.03345 0.74643 1.13273 RFO step: Lambda= 0.00000000D+00 EMin= 3.34529075D-02 Quartic linear search produced a step of -0.01199. Iteration 1 RMS(Cart)= 0.00003596 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.18D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.20897 0.00006 0.00005 -0.00000 0.00005 2.20902 R2 2.20897 0.00006 0.00005 0.00000 0.00005 2.20902 A1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.000051 0.001800 YES RMS Displacement 0.000036 0.001200 YES Predicted change in Energy=-2.975060D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1689 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.1689 -DE/DX = 0.0001 ! ! A1 L(2,1,3,-1,-1) 180.0 -DE/DX = 0.0 ! ! A2 L(2,1,3,-2,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.168938 3 8 0 0.000000 0.000000 -1.168938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 O 1.168938 0.000000 3 O 1.168938 2.337876 0.000000 Stoichiometry CO2 Framework group D*H[O(C),C*(O.O)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.168938 3 8 0 0.000000 0.000000 -1.168938 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 11.5617126 11.5617126 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) Virtual (PIU) (PIU) (SGG) (SGU) (PIU) (PIU) (SGG) (SGU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (DLTG) (DLTG) (PIG) (PIG) (DLTU) (DLTU) (SGU) (DLTG) (DLTG) (PIU) (PIU) (SGG) (SGU) (PIG) (PIG) (SGG) (SGG) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -19.23263 -19.23262 -10.38264 -1.15677 -1.11578 Alpha occ. eigenvalues -- -0.56066 -0.51528 -0.50814 -0.50814 -0.36674 Alpha occ. eigenvalues -- -0.36674 Alpha virt. eigenvalues -- 0.03485 0.03485 0.09175 0.37075 0.48201 Alpha virt. eigenvalues -- 0.48201 0.59030 0.73521 0.77872 0.87673 Alpha virt. eigenvalues -- 0.87673 1.04024 1.04361 1.04361 1.38344 Alpha virt. eigenvalues -- 1.39887 1.39887 1.41002 1.41002 1.72941 Alpha virt. eigenvalues -- 1.72941 1.83835 2.03181 2.03181 2.12426 Alpha virt. eigenvalues -- 2.12426 2.72440 2.91669 2.95732 2.95732 Alpha virt. eigenvalues -- 3.05206 3.74556 4.39301 4.45358 Condensed to atoms (all electrons): 1 2 3 1 C 4.065698 0.592615 0.592615 2 O 0.592615 7.802912 -0.020992 3 O 0.592615 -0.020992 7.802912 Mulliken charges: 1 1 C 0.749071 2 O -0.374536 3 O -0.374536 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.749071 2 O -0.374536 3 O -0.374536 Electronic spatial extent (au): = 113.7762 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.4265 YY= -14.4265 ZZ= -19.1690 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5808 YY= 1.5808 ZZ= -3.1616 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= -0.0000 XXY= 0.0000 XXZ= -0.0000 XZZ= -0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -10.3013 YYYY= -10.3013 ZZZZ= -101.4420 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.4338 XXZZ= -18.1330 YYZZ= -18.1330 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 5.794547790235D+01 E-N=-5.588880558539D+02 KE= 1.869084754423D+02 Symmetry AG KE= 1.008779272160D+02 Symmetry B1G KE= 1.110337325634D-33 Symmetry B2G KE= 4.893378579886D+00 Symmetry B3G KE= 4.893378579886D+00 Symmetry AU KE= 1.918454109644D-34 Symmetry B1U KE= 6.899419547944D+01 Symmetry B2U KE= 3.624797793585D+00 Symmetry B3U KE= 3.624797793585D+00 B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: C O,1,B1 O,1,B2,2,A1 Variables: B1=1.16893821 B2=1.16893821 A1=180. Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\FOpt\RB3LYP\6-31G(d)\C1O2\BESSELMAN\18-Jan-2021\0 \\#N B3LYP/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Connectivit y\\CO2 carbon dioxide in water\\0,1\C,0.,0.,0.\O,0.,0.,1.1689382062\O, 0.,0.,-1.1689382062\\Version=ES64L-G16RevC.01\State=1-SGG\HF=-188.5833 475\RMSD=8.907e-10\RMSF=2.737e-05\Dipole=0.,0.,0.\Quadrupole=1.175303, 1.175303,-2.350606,0.,0.,0.\PG=D*H [O(C1),C*(O1.O1)]\\@ The archive entry for this job was punched. The juvenile sea squirt wanders through the sea searching for a suitable rock or hunk of coral to cling to and make its home for life. For this task it has a rudimentary nervous system. When it finds its spot and takes root, it doesn't need its brain any more so it eats it. It's rather like getting tenure. -- source unknown Job cpu time: 0 days 0 hours 1 minutes 51.7 seconds. Elapsed time: 0 days 0 hours 0 minutes 10.1 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Mon Jan 18 09:58:42 2021. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/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=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/556888/Gau-32073.chk" --------------------------- CO2 carbon dioxide in water --------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.,0.,0. O,0,0.,0.,1.1689382062 O,0,0.,0.,-1.1689382062 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1689 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.1689 calculate D2E/DX2 analytically ! ! A1 L(2,1,3,-1,-1) 180.0 calculate D2E/DX2 analytically ! ! A2 L(2,1,3,-2,-2) 180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.168938 3 8 0 0.000000 0.000000 -1.168938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 O 1.168938 0.000000 3 O 1.168938 2.337876 0.000000 Stoichiometry CO2 Framework group D*H[O(C),C*(O.O)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.168938 3 8 0 0.000000 0.000000 -1.168938 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 11.5617126 11.5617126 Standard basis: 6-31G(d) (6D, 7F) There are 14 symmetry adapted cartesian basis functions of AG symmetry. There are 2 symmetry adapted cartesian basis functions of B1G symmetry. There are 4 symmetry adapted cartesian basis functions of B2G symmetry. There are 4 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 10 symmetry adapted cartesian basis functions of B1U symmetry. There are 5 symmetry adapted cartesian basis functions of B2U symmetry. There are 5 symmetry adapted cartesian basis functions of B3U symmetry. There are 14 symmetry adapted basis functions of AG symmetry. There are 2 symmetry adapted basis functions of B1G symmetry. There are 4 symmetry adapted basis functions of B2G symmetry. There are 4 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 10 symmetry adapted basis functions of B1U symmetry. There are 5 symmetry adapted basis functions of B2U symmetry. There are 5 symmetry adapted basis functions of B3U symmetry. 45 basis functions, 84 primitive gaussians, 45 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 57.9454779023 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 2 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. 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: York/Karplus (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 C 1 1.9255 1.100 0.000000 0.000000 0.000000 2 O 2 1.7500 1.100 0.000000 0.000000 1.168938 3 O 3 1.7500 1.100 0.000000 0.000000 -1.168938 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 45 RedAO= T EigKep= 2.82D-03 NBF= 14 2 4 4 1 10 5 5 NBsUse= 45 1.00D-06 EigRej= -1.00D+00 NBFU= 14 2 4 4 1 10 5 5 Initial guess from the checkpoint file: "/scratch/webmo-13362/556888/Gau-32073.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) Virtual (PIU) (PIU) (SGG) (SGU) (PIU) (PIU) (SGG) (SGU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (DLTG) (DLTG) (PIG) (PIG) (DLTU) (DLTU) (SGU) (DLTG) (DLTG) (PIU) (PIU) (SGG) (SGU) (PIG) (PIG) (SGG) (SGG) (SGG) (SGU) Keep R1 ints in memory in symmetry-blocked form, NReq=10963408. 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= 934092. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 101. Iteration 1 A*A^-1 deviation from orthogonality is 1.57D-15 for 356 244. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 57. Iteration 1 A^-1*A deviation from orthogonality is 8.95D-16 for 547 71. Error on total polarization charges = 0.00128 SCF Done: E(RB3LYP) = -188.583347507 A.U. after 1 cycles NFock= 1 Conv=0.28D-09 -V/T= 2.0090 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 45 NBasis= 45 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 45 NOA= 11 NOB= 11 NVA= 34 NVB= 34 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=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=10924224. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 4.16D-15 1.11D-08 XBig12= 2.60D+01 3.42D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 4.16D-15 1.11D-08 XBig12= 9.28D+00 1.29D+00. 9 vectors produced by pass 2 Test12= 4.16D-15 1.11D-08 XBig12= 3.57D-02 6.51D-02. 9 vectors produced by pass 3 Test12= 4.16D-15 1.11D-08 XBig12= 1.34D-04 4.95D-03. 9 vectors produced by pass 4 Test12= 4.16D-15 1.11D-08 XBig12= 1.79D-07 1.59D-04. 7 vectors produced by pass 5 Test12= 4.16D-15 1.11D-08 XBig12= 1.13D-09 1.91D-05. 2 vectors produced by pass 6 Test12= 4.16D-15 1.11D-08 XBig12= 1.28D-11 1.25D-06. 1 vectors produced by pass 7 Test12= 4.16D-15 1.11D-08 XBig12= 7.97D-15 3.56D-08. InvSVY: IOpt=1 It= 1 EMax= 8.20D-16 Solved reduced A of dimension 55 with 9 vectors. Isotropic polarizability for W= 0.000000 14.34 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 (SGG) (SGU) (SGG) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) Virtual (PIU) (PIU) (SGG) (SGU) (PIU) (PIU) (SGG) (SGU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (DLTG) (DLTG) (PIG) (PIG) (DLTU) (DLTU) (SGU) (DLTG) (DLTG) (PIU) (PIU) (SGG) (SGU) (PIG) (PIG) (SGG) (SGG) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -19.23263 -19.23262 -10.38264 -1.15677 -1.11578 Alpha occ. eigenvalues -- -0.56066 -0.51528 -0.50814 -0.50814 -0.36674 Alpha occ. eigenvalues -- -0.36674 Alpha virt. eigenvalues -- 0.03485 0.03485 0.09175 0.37075 0.48201 Alpha virt. eigenvalues -- 0.48201 0.59030 0.73521 0.77872 0.87673 Alpha virt. eigenvalues -- 0.87673 1.04024 1.04361 1.04361 1.38344 Alpha virt. eigenvalues -- 1.39887 1.39887 1.41002 1.41002 1.72941 Alpha virt. eigenvalues -- 1.72941 1.83835 2.03181 2.03181 2.12426 Alpha virt. eigenvalues -- 2.12426 2.72440 2.91669 2.95732 2.95732 Alpha virt. eigenvalues -- 3.05206 3.74556 4.39301 4.45358 Condensed to atoms (all electrons): 1 2 3 1 C 4.065698 0.592615 0.592615 2 O 0.592615 7.802912 -0.020992 3 O 0.592615 -0.020992 7.802912 Mulliken charges: 1 1 C 0.749071 2 O -0.374536 3 O -0.374536 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.749071 2 O -0.374536 3 O -0.374536 APT charges: 1 1 C 1.295153 2 O -0.647576 3 O -0.647576 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.295153 2 O -0.647576 3 O -0.647576 Electronic spatial extent (au): = 113.7762 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.4265 YY= -14.4265 ZZ= -19.1690 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5808 YY= 1.5808 ZZ= -3.1616 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.0000 ZZZ= 0.0000 XYY= -0.0000 XXY= 0.0000 XXZ= -0.0000 XZZ= -0.0000 YZZ= 0.0000 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -10.3013 YYYY= -10.3013 ZZZZ= -101.4420 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.4338 XXZZ= -18.1330 YYZZ= -18.1330 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 5.794547790235D+01 E-N=-5.588880560030D+02 KE= 1.869084755319D+02 Symmetry AG KE= 1.008779272293D+02 Symmetry B1G KE= 1.110337321384D-33 Symmetry B2G KE= 4.893378591251D+00 Symmetry B3G KE= 4.893378591251D+00 Symmetry AU KE= 1.918454081313D-34 Symmetry B1U KE= 6.899419550152D+01 Symmetry B2U KE= 3.624797809283D+00 Symmetry B3U KE= 3.624797809283D+00 Exact polarizability: 8.397 -0.000 8.397 0.000 -0.000 26.218 Approx polarizability: 9.845 -0.000 9.845 -0.000 -0.000 46.264 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -13.4890 -13.4890 0.0021 0.0021 0.0027 634.6251 Low frequencies --- 634.6251 1373.3719 2409.0732 Diagonal vibrational polarizability: 2.6449406 2.6449406 3.7622174 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 PIU PIU SGG Frequencies -- 634.6251 634.6251 1373.3719 Red. masses -- 12.8774 12.8774 15.9949 Frc consts -- 3.0557 3.0557 17.7750 IR Inten -- 39.5838 39.5838 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.88 -0.00 -0.00 0.00 0.88 -0.00 0.00 -0.00 0.00 2 8 -0.33 0.00 -0.00 -0.00 -0.33 0.00 -0.00 0.00 0.71 3 8 -0.33 0.00 0.00 -0.00 -0.33 -0.00 -0.00 0.00 -0.71 4 SGU Frequencies -- 2409.0732 Red. masses -- 12.8774 Frc consts -- 44.0329 IR Inten -- 811.3547 Atom AN X Y Z 1 6 0.00 0.00 0.88 2 8 -0.00 -0.00 -0.33 3 8 -0.00 -0.00 -0.33 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 8 and mass 15.99491 Molecular mass: 43.98983 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 0.000000 156.096356 156.096356 X -0.000000 1.000000 -0.000000 Y 0.000000 0.000000 1.000000 Z 1.000000 0.000000 -0.000000 This molecule is a prolate symmetric top. Rotational symmetry number 2. Rotational temperature (Kelvin) 0.55487 Rotational constant (GHZ): 11.561713 Zero-point vibrational energy 30215.8 (Joules/Mol) 7.22176 (Kcal/Mol) Vibrational temperatures: 913.08 913.08 1975.98 3466.12 (Kelvin) Zero-point correction= 0.011509 (Hartree/Particle) Thermal correction to Energy= 0.014161 Thermal correction to Enthalpy= 0.015105 Thermal correction to Gibbs Free Energy= -0.009212 Sum of electronic and zero-point Energies= -188.571839 Sum of electronic and thermal Energies= -188.569186 Sum of electronic and thermal Enthalpies= -188.568242 Sum of electronic and thermal Free Energies= -188.592560 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 8.886 7.005 51.181 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.270 Rotational 0.592 1.987 13.103 Vibrational 7.405 2.037 0.808 Q Log10(Q) Ln(Q) Total Bot 0.172699D+05 4.237289 9.756718 Total V=0 0.339529D+10 9.530876 21.945654 Vib (Bot) 0.560527D-05 -5.251403 -12.091803 Vib (V=0) 0.110201D+01 0.042184 0.097133 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.114679D+08 7.059482 16.255059 Rotational 0.268664D+03 2.429210 5.593462 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 -0.000000000 2 8 -0.000000000 0.000000000 0.000058050 3 8 -0.000000000 0.000000000 -0.000058050 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058050 RMS 0.000027365 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000058050 RMS 0.000041047 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 A2 R1 1.05000 R2 0.09170 1.05000 A1 -0.00000 -0.00000 0.16232 A2 0.00000 -0.00000 0.00000 0.16232 ITU= 0 Eigenvalues --- 0.16232 0.16232 0.95830 1.14169 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00003595 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.11D-14 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.20897 0.00006 0.00000 0.00005 0.00005 2.20902 R2 2.20897 0.00006 0.00000 0.00005 0.00005 2.20902 A1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 A2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.000051 0.001800 YES RMS Displacement 0.000036 0.001200 YES Predicted change in Energy=-2.951559D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1689 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.1689 -DE/DX = 0.0001 ! ! A1 L(2,1,3,-1,-1) 180.0 -DE/DX = 0.0 ! ! A2 L(2,1,3,-2,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Dipole is zero, so no output in dipole orientation. ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.000000D+00 0.000000D+00 0.000000D+00 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.000000D+00 0.000000D+00 0.000000D+00 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.143374D+02 0.212459D+01 0.236393D+01 aniso 0.178206D+02 0.264075D+01 0.293823D+01 xx 0.839723D+01 0.124434D+01 0.138452D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.839723D+01 0.124434D+01 0.138452D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.262179D+02 0.388509D+01 0.432274D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\Freq\RB3LYP\6-31G(d)\C1O2\BESSELMAN\18-Jan-2021\0 \\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq \\CO2 carbon dioxide in water\\0,1\C,0.,0.,0.\O,0.,0.,1.1689382062\O,0 .,0.,-1.1689382062\\Version=ES64L-G16RevC.01\State=1-SGG\HF=-188.58334 75\RMSD=2.759e-10\RMSF=2.736e-05\ZeroPoint=0.0115086\Thermal=0.0141612 \ETot=-188.5691863\HTot=-188.5682421\GTot=-188.5925597\Dipole=0.,0.,0. \DipoleDeriv=0.5952555,0.,0.,0.,0.5952555,0.,0.,0.,2.6949468,-0.297627 8,0.,0.,0.,-0.2976278,0.,0.,0.,-1.3474734,-0.2976278,0.,0.,0.,-0.29762 78,0.,0.,0.,-1.3474734\Polar=8.3972318,0.,8.3972318,0.,0.,26.2178682\Q uadrupole=1.1753031,1.1753031,-2.3506061,0.,0.,0.\PG=D*H [O(C1),C*(O1. O1)]\NImag=0\\0.13300464,0.,0.13300464,0.,0.,1.91660371,-0.06650232,0. ,0.,0.03319609,0.,-0.06650232,0.,0.,0.03319609,0.,0.,-0.95830185,0.,0. ,1.04999789,-0.06650232,0.,0.,0.03330623,0.,0.,0.03319609,0.,-0.066502 32,0.,0.,0.03330623,0.,0.,0.03319609,0.,0.,-0.95830185,0.,0.,-0.091696 04,0.,0.,1.04999789\\0.,0.,0.,0.,0.,-0.00005805,0.,0.,0.00005805\\\@ The archive entry for this job was punched. If your ship doesn't come in, swim out to it! -- Jonathan Winters Job cpu time: 0 days 0 hours 1 minutes 33.4 seconds. Elapsed time: 0 days 0 hours 0 minutes 8.2 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Mon Jan 18 09:58:50 2021.