Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/262092/Gau-1074869.inp" -scrdir="/scratch/webmo-1704971/262092/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1074870. 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 19-May-2025 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ---------------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=ethanol) ---------------------------------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,70=2201,71=1,72=4,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=4/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,70=2205,71=1,72=4,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=4/2; 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; -------------------- C2H6O ethanol (EtOH) -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 O 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 H 2 B4 1 A3 3 D2 0 H 2 B5 1 A4 3 D3 0 H 1 B6 2 A5 3 D4 0 H 1 B7 2 A6 3 D5 0 H 1 B8 2 A7 3 D6 0 Variables: B1 1.54 B2 1.5 B3 1.05 B4 1.09 B5 1.09 B6 1.09 B7 1.09 B8 1.09 A1 109.47122 A2 109.47122 A3 109.47122 A4 109.47122 A5 109.47122 A6 109.47122 A7 109.47122 D1 180. D2 120. D3 -120. D4 180. D5 -60. D6 60. 7 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,7) 1.09 estimate D2E/DX2 ! ! R3 R(1,8) 1.09 estimate D2E/DX2 ! ! R4 R(1,9) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.5 estimate D2E/DX2 ! ! R6 R(2,5) 1.09 estimate D2E/DX2 ! ! R7 R(2,6) 1.09 estimate D2E/DX2 ! ! R8 R(3,4) 1.05 estimate D2E/DX2 ! ! A1 A(2,1,7) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,8) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,9) 109.4712 estimate D2E/DX2 ! ! A4 A(7,1,8) 109.4712 estimate D2E/DX2 ! ! A5 A(7,1,9) 109.4712 estimate D2E/DX2 ! ! A6 A(8,1,9) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,5) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,6) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,5) 109.4712 estimate D2E/DX2 ! ! A11 A(3,2,6) 109.4712 estimate D2E/DX2 ! ! A12 A(5,2,6) 109.4712 estimate D2E/DX2 ! ! A13 A(2,3,4) 109.4712 estimate D2E/DX2 ! ! D1 D(7,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(7,1,2,5) -60.0 estimate D2E/DX2 ! ! D3 D(7,1,2,6) 60.0 estimate D2E/DX2 ! ! D4 D(8,1,2,3) -60.0 estimate D2E/DX2 ! ! D5 D(8,1,2,5) 60.0 estimate D2E/DX2 ! ! D6 D(8,1,2,6) 180.0 estimate D2E/DX2 ! ! D7 D(9,1,2,3) 60.0 estimate D2E/DX2 ! ! D8 D(9,1,2,5) 180.0 estimate D2E/DX2 ! ! D9 D(9,1,2,6) -60.0 estimate D2E/DX2 ! ! D10 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D11 D(5,2,3,4) 60.0 estimate D2E/DX2 ! ! D12 D(6,2,3,4) -60.0 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= 43 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 6 0 0.000000 0.000000 1.540000 3 8 0 1.414214 0.000000 2.040000 4 1 0 1.414214 0.000000 3.090000 5 1 0 -0.513831 0.889981 1.903333 6 1 0 -0.513831 -0.889981 1.903333 7 1 0 -1.027662 0.000000 -0.363333 8 1 0 0.513831 0.889981 -0.363333 9 1 0 0.513831 -0.889981 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 O 2.482257 1.500000 0.000000 4 H 3.398250 2.098214 1.050000 0.000000 5 H 2.163046 1.090000 2.127933 2.432612 0.000000 6 H 2.163046 1.090000 2.127933 2.432612 1.779963 7 H 1.090000 2.163046 3.426188 4.229452 2.488748 8 H 1.090000 2.163046 2.716389 3.678079 2.488748 9 H 1.090000 2.163046 2.716389 3.678079 3.059760 6 7 8 9 6 H 0.000000 7 H 2.488748 0.000000 8 H 3.059760 1.779963 0.000000 9 H 2.488748 1.779963 1.779963 0.000000 Stoichiometry C2H6O Framework group CS[SG(C2H2O),X(H4)] Deg. of freedom 13 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.237151 -0.356922 0.000000 2 6 0 -0.000000 0.560171 0.000000 3 8 0 -1.243857 -0.278173 -0.000000 4 1 0 -2.087369 0.347117 -0.000000 5 1 0 0.014112 1.189324 0.889981 6 1 0 0.014112 1.189324 -0.889981 7 1 0 2.141020 0.252275 0.000000 8 1 0 1.223039 -0.986075 0.889981 9 1 0 1.223039 -0.986075 -0.889981 --------------------------------------------------------------------- Rotational constants (GHZ): 34.6915182 8.6642372 7.5984282 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 85 symmetry adapted cartesian basis functions of A' symmetry. There are 38 symmetry adapted cartesian basis functions of A" symmetry. There are 79 symmetry adapted basis functions of A' symmetry. There are 38 symmetry adapted basis functions of A" symmetry. 117 basis functions, 174 primitive gaussians, 123 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 79.4850689603 Hartrees. NAtoms= 9 NActive= 9 NUniq= 7 SFac= 1.65D+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= 9. 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 : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.237151 -0.356922 0.000000 2 C 2 1.9255 1.100 -0.000000 0.560171 0.000000 3 O 3 1.7500 1.100 -1.243857 -0.278173 -0.000000 4 H 4 1.4430 1.100 -2.087369 0.347117 -0.000000 5 H 5 1.4430 1.100 0.014112 1.189324 0.889981 6 H 6 1.4430 1.100 0.014112 1.189324 -0.889981 7 H 7 1.4430 1.100 2.141020 0.252275 0.000000 8 H 8 1.4430 1.100 1.223039 -0.986075 0.889981 9 H 9 1.4430 1.100 1.223039 -0.986075 -0.889981 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 117 RedAO= T EigKep= 1.37D-04 NBF= 79 38 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 79 38 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") Virtual (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=39005246. 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= 1997568. Iteration 1 A*A^-1 deviation from unit magnitude is 2.66D-15 for 418. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 231 163. Iteration 1 A^-1*A deviation from unit magnitude is 2.55D-15 for 104. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 598 185. Error on total polarization charges = 0.01004 SCF Done: E(RB3LYP) = -155.095056065 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0059 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") Virtual (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.13384 -10.22104 -10.16346 -0.99077 -0.75045 Alpha occ. eigenvalues -- -0.61352 -0.50058 -0.46677 -0.40236 -0.38890 Alpha occ. eigenvalues -- -0.37258 -0.33929 -0.28499 Alpha virt. eigenvalues -- -0.00077 0.02304 0.03586 0.04603 0.06485 Alpha virt. eigenvalues -- 0.07796 0.08375 0.11991 0.13624 0.14962 Alpha virt. eigenvalues -- 0.15236 0.16942 0.18083 0.18770 0.22292 Alpha virt. eigenvalues -- 0.23529 0.23572 0.24525 0.28334 0.33196 Alpha virt. eigenvalues -- 0.39635 0.42661 0.44201 0.46260 0.47465 Alpha virt. eigenvalues -- 0.49883 0.56074 0.57718 0.58577 0.61873 Alpha virt. eigenvalues -- 0.64105 0.67868 0.68632 0.72310 0.80039 Alpha virt. eigenvalues -- 0.89060 0.90551 0.98740 0.99063 0.99772 Alpha virt. eigenvalues -- 1.05936 1.06624 1.12563 1.18677 1.22973 Alpha virt. eigenvalues -- 1.25769 1.30783 1.32433 1.45150 1.46672 Alpha virt. eigenvalues -- 1.52747 1.55320 1.66015 1.70476 1.74633 Alpha virt. eigenvalues -- 1.76877 1.80144 1.94698 2.00937 2.02882 Alpha virt. eigenvalues -- 2.14773 2.15271 2.18977 2.21037 2.27831 Alpha virt. eigenvalues -- 2.34231 2.36207 2.37932 2.43384 2.45065 Alpha virt. eigenvalues -- 2.57271 2.66128 2.67206 2.70367 2.73063 Alpha virt. eigenvalues -- 2.81002 2.86367 3.12504 3.22586 3.22834 Alpha virt. eigenvalues -- 3.24027 3.33572 3.39746 3.40325 3.44167 Alpha virt. eigenvalues -- 3.46125 3.51879 3.55681 3.87577 4.19946 Alpha virt. eigenvalues -- 4.22684 4.25036 4.40826 4.99360 5.24261 Alpha virt. eigenvalues -- 5.53490 6.85674 6.96973 6.99115 7.11599 Alpha virt. eigenvalues -- 7.33202 23.86291 23.99671 49.89657 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.065154 0.232740 -0.088836 0.012565 -0.055143 -0.055143 2 C 0.232740 4.820131 0.220013 -0.017751 0.441165 0.441165 3 O -0.088836 0.220013 8.220911 0.261154 -0.042412 -0.042412 4 H 0.012565 -0.017751 0.261154 0.451209 -0.004485 -0.004485 5 H -0.055143 0.441165 -0.042412 -0.004485 0.598254 -0.049313 6 H -0.055143 0.441165 -0.042412 -0.004485 -0.049313 0.598254 7 H 0.406592 -0.033357 0.006961 -0.000371 -0.003033 -0.003033 8 H 0.414532 -0.041431 0.000734 -0.000030 -0.008026 0.007861 9 H 0.414532 -0.041431 0.000734 -0.000030 0.007861 -0.008026 7 8 9 1 C 0.406592 0.414532 0.414532 2 C -0.033357 -0.041431 -0.041431 3 O 0.006961 0.000734 0.000734 4 H -0.000371 -0.000030 -0.000030 5 H -0.003033 -0.008026 0.007861 6 H -0.003033 0.007861 -0.008026 7 H 0.549964 -0.026199 -0.026199 8 H -0.026199 0.562586 -0.031988 9 H -0.026199 -0.031988 0.562586 Mulliken charges: 1 1 C -0.346994 2 C -0.021244 3 O -0.536847 4 H 0.302225 5 H 0.115133 6 H 0.115133 7 H 0.128675 8 H 0.121960 9 H 0.121960 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.025602 2 C 0.209021 3 O -0.234623 Electronic spatial extent (au): = 203.6674 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3930 Y= 2.2496 Z= 0.0000 Tot= 2.2837 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.3637 YY= -20.4707 ZZ= -20.5084 XY= -2.8027 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0839 YY= -1.0231 ZZ= -1.0608 XY= -2.8027 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -14.5392 YYY= 1.2770 ZZZ= 0.0000 XYY= -1.0545 XXY= 5.9503 XXZ= -0.0000 XZZ= -0.4991 YZZ= 0.5617 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -141.5137 YYYY= -62.2623 ZZZZ= -35.2336 XXXY= -0.0594 XXXZ= -0.0000 YYYX= 5.2801 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -39.0736 XXZZ= -36.8875 YYZZ= -14.5151 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 0.7147 N-N= 7.948506896028D+01 E-N=-5.216019936841D+02 KE= 1.541919298516D+02 Symmetry A' KE= 1.455429305260D+02 Symmetry A" KE= 8.648999325580D+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 0.008397947 0.000000000 0.018414537 2 6 0.019148695 0.000000000 -0.001502374 3 8 -0.022575006 -0.000000000 0.046791297 4 1 -0.005161639 -0.000000000 -0.063937255 5 1 0.000577509 0.000692814 0.003036611 6 1 0.000577509 -0.000692814 0.003036611 7 1 -0.000527799 0.000000000 -0.000277396 8 1 -0.000218609 0.000171997 -0.002781015 9 1 -0.000218609 -0.000171997 -0.002781015 ------------------------------------------------------------------- Cartesian Forces: Max 0.063937255 RMS 0.016808584 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.063938670 RMS 0.012965728 Search for a local minimum. Step number 1 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00369 0.05007 0.05720 0.05720 Eigenvalues --- 0.05774 0.10955 0.13589 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.22065 0.28519 0.32377 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.39877 RFO step: Lambda=-1.49939184D-02 EMin= 2.36824211D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05680596 RMS(Int)= 0.00080863 Iteration 2 RMS(Cart)= 0.00076736 RMS(Int)= 0.00025572 Iteration 3 RMS(Cart)= 0.00000150 RMS(Int)= 0.00025572 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025572 ClnCor: largest displacement from symmetrization is 5.86D-12 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 -0.01258 0.00000 -0.04189 -0.04189 2.86828 R2 2.05980 0.00059 0.00000 0.00163 0.00163 2.06143 R3 2.05980 0.00096 0.00000 0.00265 0.00265 2.06246 R4 2.05980 0.00096 0.00000 0.00265 0.00265 2.06246 R5 2.83459 -0.03186 0.00000 -0.09406 -0.09406 2.74053 R6 2.05980 0.00131 0.00000 0.00360 0.00360 2.06340 R7 2.05980 0.00131 0.00000 0.00360 0.00360 2.06340 R8 1.98421 -0.06394 0.00000 -0.15453 -0.15453 1.82968 A1 1.91063 -0.00127 0.00000 -0.00985 -0.00978 1.90085 A2 1.91063 0.00337 0.00000 0.02053 0.02037 1.93101 A3 1.91063 0.00337 0.00000 0.02053 0.02037 1.93101 A4 1.91063 -0.00144 0.00000 -0.01084 -0.01077 1.89986 A5 1.91063 -0.00144 0.00000 -0.01084 -0.01077 1.89986 A6 1.91063 -0.00257 0.00000 -0.00953 -0.00989 1.90074 A7 1.91063 -0.00885 0.00000 -0.04033 -0.04013 1.87051 A8 1.91063 0.00450 0.00000 0.02785 0.02741 1.93804 A9 1.91063 0.00450 0.00000 0.02785 0.02741 1.93804 A10 1.91063 0.00096 0.00000 -0.00709 -0.00677 1.90386 A11 1.91063 0.00096 0.00000 -0.00709 -0.00677 1.90386 A12 1.91063 -0.00207 0.00000 -0.00119 -0.00195 1.90868 A13 1.91063 -0.01024 0.00000 -0.05850 -0.05850 1.85213 D1 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 -0.00149 0.00000 -0.01633 -0.01664 -1.06384 D3 1.04720 0.00149 0.00000 0.01633 0.01664 1.06384 D4 -1.04720 -0.00049 0.00000 -0.00673 -0.00685 -1.05405 D5 1.04720 -0.00197 0.00000 -0.02306 -0.02349 1.02371 D6 3.14159 0.00100 0.00000 0.00959 0.00979 -3.13180 D7 1.04720 0.00049 0.00000 0.00673 0.00685 1.05405 D8 3.14159 -0.00100 0.00000 -0.00959 -0.00979 3.13180 D9 -1.04720 0.00197 0.00000 0.02306 0.02349 -1.02371 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 1.04720 -0.00068 0.00000 -0.00507 -0.00527 1.04193 D12 -1.04720 0.00068 0.00000 0.00507 0.00527 -1.04193 Item Value Threshold Converged? Maximum Force 0.063939 0.000450 NO RMS Force 0.012966 0.000300 NO Maximum Displacement 0.232762 0.001800 NO RMS Displacement 0.056395 0.001200 NO Predicted change in Energy=-7.836517D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.022404 -0.000000 0.031764 2 6 0 -0.001294 -0.000000 1.549409 3 8 0 1.377431 0.000000 1.999161 4 1 0 1.344530 0.000000 2.966828 5 1 0 -0.502146 0.890919 1.933676 6 1 0 -0.502146 -0.890919 1.933676 7 1 0 -1.003932 -0.000000 -0.337847 8 1 0 0.532960 0.888001 -0.345000 9 1 0 0.532960 -0.888001 -0.345000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517830 0.000000 3 O 2.388880 1.450227 0.000000 4 H 3.219102 1.954563 0.968226 0.000000 5 H 2.164754 1.091902 2.081066 2.295943 0.000000 6 H 2.164754 1.091902 2.081066 2.295943 1.781839 7 H 1.090861 2.137059 3.336540 4.054153 2.491053 8 H 1.091404 2.159342 2.645140 3.523548 2.502761 9 H 1.091404 2.159342 2.645140 3.523548 3.070564 6 7 8 9 6 H 0.000000 7 H 2.491053 0.000000 8 H 3.070564 1.775002 0.000000 9 H 2.502761 1.775002 1.776002 0.000000 Stoichiometry C2H6O Framework group CS[SG(C2H2O),X(H4)] Deg. of freedom 13 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.183930 -0.385703 0.000000 2 6 0 -0.000000 0.564096 0.000000 3 8 0 -1.201021 -0.248744 -0.000000 4 1 0 -1.944993 0.370906 -0.000000 5 1 0 0.003824 1.195364 0.890919 6 1 0 0.003824 1.195364 -0.890919 7 1 0 2.105472 0.198025 0.000000 8 1 0 1.168228 -1.020031 0.888001 9 1 0 1.168228 -1.020031 -0.888001 --------------------------------------------------------------------- Rotational constants (GHZ): 34.5729190 9.3103195 8.0833858 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 85 symmetry adapted cartesian basis functions of A' symmetry. There are 38 symmetry adapted cartesian basis functions of A" symmetry. There are 79 symmetry adapted basis functions of A' symmetry. There are 38 symmetry adapted basis functions of A" symmetry. 117 basis functions, 174 primitive gaussians, 123 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 81.3999691535 Hartrees. NAtoms= 9 NActive= 9 NUniq= 7 SFac= 1.65D+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= 9. 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 : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.183930 -0.385703 0.000000 2 C 2 1.9255 1.100 -0.000000 0.564096 0.000000 3 O 3 1.7500 1.100 -1.201021 -0.248744 -0.000000 4 H 4 1.4430 1.100 -1.944993 0.370906 -0.000000 5 H 5 1.4430 1.100 0.003824 1.195364 0.890919 6 H 6 1.4430 1.100 0.003824 1.195364 -0.890919 7 H 7 1.4430 1.100 2.105472 0.198025 0.000000 8 H 8 1.4430 1.100 1.168228 -1.020031 0.888001 9 H 9 1.4430 1.100 1.168228 -1.020031 -0.888001 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 117 RedAO= T EigKep= 1.23D-04 NBF= 79 38 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 79 38 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262092/Gau-1074870.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999939 -0.000000 -0.000000 0.011090 Ang= 1.27 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") Virtual (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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=39005246. 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= 1948908. Iteration 1 A*A^-1 deviation from unit magnitude is 2.33D-15 for 41. Iteration 1 A*A^-1 deviation from orthogonality is 1.64D-15 for 220 164. Iteration 1 A^-1*A deviation from unit magnitude is 2.44D-15 for 41. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 724 447. Error on total polarization charges = 0.00991 SCF Done: E(RB3LYP) = -155.103142565 A.U. after 10 cycles NFock= 10 Conv=0.17D-08 -V/T= 2.0043 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 -0.003600332 0.000000000 0.004620583 2 6 0.012252123 0.000000000 -0.004699811 3 8 -0.007268579 0.000000000 0.006503709 4 1 0.003710091 0.000000000 -0.003236593 5 1 -0.002236224 0.000399540 0.000127722 6 1 -0.002236224 -0.000399540 0.000127722 7 1 -0.000264953 -0.000000000 -0.002700736 8 1 -0.000177951 0.000085928 -0.000371299 9 1 -0.000177951 -0.000085928 -0.000371299 ------------------------------------------------------------------- Cartesian Forces: Max 0.012252123 RMS 0.003569194 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006582076 RMS 0.001868597 Search for a local minimum. Step number 2 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.09D-03 DEPred=-7.84D-03 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 2.11D-01 DXNew= 5.0454D-01 6.3220D-01 Trust test= 1.03D+00 RLast= 2.11D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00369 0.05216 0.05513 0.05688 Eigenvalues --- 0.05708 0.10930 0.13425 0.15812 0.16000 Eigenvalues --- 0.16000 0.16797 0.22509 0.28431 0.31909 Eigenvalues --- 0.34707 0.34813 0.34813 0.34813 0.34816 Eigenvalues --- 0.39071 RFO step: Lambda=-7.17697195D-04 EMin= 2.36824211D-03 Quartic linear search produced a step of 0.00293. Iteration 1 RMS(Cart)= 0.01154887 RMS(Int)= 0.00016376 Iteration 2 RMS(Cart)= 0.00020457 RMS(Int)= 0.00007822 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007822 ClnCor: largest displacement from symmetrization is 1.28D-10 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86828 -0.00124 -0.00012 -0.00640 -0.00652 2.86176 R2 2.06143 0.00116 0.00000 0.00343 0.00343 2.06486 R3 2.06246 0.00012 0.00001 0.00046 0.00047 2.06292 R4 2.06246 0.00012 0.00001 0.00046 0.00047 2.06292 R5 2.74053 -0.00237 -0.00028 -0.01192 -0.01220 2.72834 R6 2.06340 0.00140 0.00001 0.00419 0.00420 2.06760 R7 2.06340 0.00140 0.00001 0.00419 0.00420 2.06760 R8 1.82968 -0.00336 -0.00045 -0.01601 -0.01647 1.81322 A1 1.90085 0.00349 -0.00003 0.02310 0.02303 1.92388 A2 1.93101 -0.00014 0.00006 -0.00083 -0.00080 1.93021 A3 1.93101 -0.00014 0.00006 -0.00083 -0.00080 1.93021 A4 1.89986 -0.00153 -0.00003 -0.00831 -0.00838 1.89148 A5 1.89986 -0.00153 -0.00003 -0.00831 -0.00838 1.89148 A6 1.90074 -0.00021 -0.00003 -0.00514 -0.00517 1.89557 A7 1.87051 0.00422 -0.00012 0.02283 0.02267 1.89318 A8 1.93804 -0.00147 0.00008 -0.00937 -0.00949 1.92855 A9 1.93804 -0.00147 0.00008 -0.00937 -0.00949 1.92855 A10 1.90386 -0.00049 -0.00002 0.00745 0.00745 1.91131 A11 1.90386 -0.00049 -0.00002 0.00745 0.00745 1.91131 A12 1.90868 -0.00020 -0.00001 -0.01754 -0.01776 1.89092 A13 1.85213 0.00658 -0.00017 0.03826 0.03809 1.89022 D1 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.06384 0.00115 -0.00005 0.01768 0.01755 -1.04629 D3 1.06384 -0.00115 0.00005 -0.01768 -0.01755 1.04629 D4 -1.05405 0.00023 -0.00002 0.00378 0.00377 -1.05027 D5 1.02371 0.00138 -0.00007 0.02146 0.02132 1.04503 D6 -3.13180 -0.00092 0.00003 -0.01390 -0.01378 3.13761 D7 1.05405 -0.00023 0.00002 -0.00378 -0.00377 1.05027 D8 3.13180 0.00092 -0.00003 0.01390 0.01378 -3.13761 D9 -1.02371 -0.00138 0.00007 -0.02146 -0.02132 -1.04503 D10 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D11 1.04193 -0.00041 -0.00002 -0.00623 -0.00636 1.03557 D12 -1.04193 0.00041 0.00002 0.00623 0.00636 -1.03557 Item Value Threshold Converged? Maximum Force 0.006582 0.000450 NO RMS Force 0.001869 0.000300 NO Maximum Displacement 0.038617 0.001800 NO RMS Displacement 0.011439 0.001200 NO Predicted change in Energy=-3.595720D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.017771 -0.000000 0.034322 2 6 0 0.007782 0.000000 1.548667 3 8 0 1.374131 -0.000000 2.015115 4 1 0 1.364966 -0.000000 2.974584 5 1 0 -0.507967 0.887081 1.928404 6 1 0 -0.507967 -0.887081 1.928404 7 1 0 -1.004987 0.000000 -0.350269 8 1 0 0.528518 0.886558 -0.346280 9 1 0 0.528518 -0.886558 -0.346280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514379 0.000000 3 O 2.400678 1.443774 0.000000 4 H 3.234204 1.968549 0.959513 0.000000 5 H 2.156585 1.094125 2.082481 2.321483 0.000000 6 H 2.156585 1.094125 2.082481 2.321483 1.774163 7 H 1.092677 2.152129 3.354883 4.083053 2.495253 8 H 1.091652 2.155916 2.660307 3.537480 2.499697 9 H 1.091652 2.155916 2.660307 3.537480 3.065009 6 7 8 9 6 H 0.000000 7 H 2.495253 0.000000 8 H 3.065009 1.771338 0.000000 9 H 2.499697 1.771338 1.773115 0.000000 Stoichiometry C2H6O Framework group CS[SG(C2H2O),X(H4)] Deg. of freedom 13 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.187471 -0.386218 0.000000 2 6 0 0.000000 0.553598 0.000000 3 8 0 -1.208522 -0.236311 0.000000 4 1 0 -1.959142 0.361380 0.000000 5 1 0 0.018086 1.193809 0.887081 6 1 0 0.018086 1.193809 -0.887081 7 1 0 2.120023 0.183247 0.000000 8 1 0 1.173146 -1.023018 0.886558 9 1 0 1.173146 -1.023018 -0.886558 --------------------------------------------------------------------- Rotational constants (GHZ): 35.2801569 9.2180591 8.0463091 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 85 symmetry adapted cartesian basis functions of A' symmetry. There are 38 symmetry adapted cartesian basis functions of A" symmetry. There are 79 symmetry adapted basis functions of A' symmetry. There are 38 symmetry adapted basis functions of A" symmetry. 117 basis functions, 174 primitive gaussians, 123 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 81.4338856923 Hartrees. NAtoms= 9 NActive= 9 NUniq= 7 SFac= 1.65D+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= 9. 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 : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.187471 -0.386218 0.000000 2 C 2 1.9255 1.100 0.000000 0.553598 0.000000 3 O 3 1.7500 1.100 -1.208522 -0.236311 0.000000 4 H 4 1.4430 1.100 -1.959142 0.361380 0.000000 5 H 5 1.4430 1.100 0.018086 1.193809 0.887081 6 H 6 1.4430 1.100 0.018086 1.193809 -0.887081 7 H 7 1.4430 1.100 2.120023 0.183247 0.000000 8 H 8 1.4430 1.100 1.173146 -1.023018 0.886558 9 H 9 1.4430 1.100 1.173146 -1.023018 -0.886558 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 117 RedAO= T EigKep= 1.23D-04 NBF= 79 38 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 79 38 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262092/Gau-1074870.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999998 -0.000000 0.000000 0.002171 Ang= 0.25 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") Virtual (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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=39005246. 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= 1968300. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 374. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 609 169. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 256. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 670 248. Error on total polarization charges = 0.00994 SCF Done: E(RB3LYP) = -155.103477989 A.U. after 8 cycles NFock= 8 Conv=0.46D-08 -V/T= 2.0043 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 0.000221319 0.000000000 0.000954966 2 6 0.003416939 -0.000000000 0.000939499 3 8 -0.002648478 -0.000000000 -0.006140885 4 1 -0.000099368 0.000000000 0.004570397 5 1 -0.000686990 0.000204069 0.000217907 6 1 -0.000686990 -0.000204069 0.000217907 7 1 0.000290761 0.000000000 0.000243835 8 1 0.000096404 0.000176586 -0.000501813 9 1 0.000096404 -0.000176586 -0.000501813 ------------------------------------------------------------------- Cartesian Forces: Max 0.006140885 RMS 0.001731977 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004572464 RMS 0.001019948 Search for a local minimum. Step number 3 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -3.35D-04 DEPred=-3.60D-04 R= 9.33D-01 TightC=F SS= 1.41D+00 RLast= 7.61D-02 DXNew= 8.4853D-01 2.2836D-01 Trust test= 9.33D-01 RLast= 7.61D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00369 0.05043 0.05292 0.05561 Eigenvalues --- 0.05569 0.10959 0.13539 0.14676 0.16000 Eigenvalues --- 0.16031 0.16864 0.23167 0.28270 0.31063 Eigenvalues --- 0.34719 0.34813 0.34813 0.34813 0.35103 Eigenvalues --- 0.48838 RFO step: Lambda=-8.55014067D-05 EMin= 2.36824211D-03 Quartic linear search produced a step of -0.06003. Iteration 1 RMS(Cart)= 0.00248321 RMS(Int)= 0.00000877 Iteration 2 RMS(Cart)= 0.00000700 RMS(Int)= 0.00000475 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000475 ClnCor: largest displacement from symmetrization is 6.67D-11 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86176 -0.00019 0.00039 -0.00182 -0.00143 2.86033 R2 2.06486 -0.00036 -0.00021 -0.00040 -0.00061 2.06425 R3 2.06292 0.00036 -0.00003 0.00105 0.00102 2.06394 R4 2.06292 0.00036 -0.00003 0.00105 0.00102 2.06394 R5 2.72834 -0.00311 0.00073 -0.01115 -0.01042 2.71792 R6 2.06760 0.00057 -0.00025 0.00217 0.00192 2.06952 R7 2.06760 0.00057 -0.00025 0.00217 0.00192 2.06952 R8 1.81322 0.00457 0.00099 0.00736 0.00835 1.82156 A1 1.92388 -0.00040 -0.00138 0.00071 -0.00067 1.92321 A2 1.93021 0.00053 0.00005 0.00334 0.00338 1.93359 A3 1.93021 0.00053 0.00005 0.00334 0.00338 1.93359 A4 1.89148 -0.00013 0.00050 -0.00274 -0.00223 1.88924 A5 1.89148 -0.00013 0.00050 -0.00274 -0.00223 1.88924 A6 1.89557 -0.00043 0.00031 -0.00218 -0.00188 1.89369 A7 1.89318 -0.00097 -0.00136 -0.00008 -0.00144 1.89174 A8 1.92855 0.00018 0.00057 -0.00115 -0.00057 1.92798 A9 1.92855 0.00018 0.00057 -0.00115 -0.00057 1.92798 A10 1.91131 0.00049 -0.00045 0.00434 0.00389 1.91520 A11 1.91131 0.00049 -0.00045 0.00434 0.00389 1.91520 A12 1.89092 -0.00035 0.00107 -0.00614 -0.00506 1.88586 A13 1.89022 -0.00010 -0.00229 0.00513 0.00284 1.89306 D1 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04629 0.00010 -0.00105 0.00457 0.00352 -1.04277 D3 1.04629 -0.00010 0.00105 -0.00457 -0.00352 1.04277 D4 -1.05027 -0.00008 -0.00023 -0.00082 -0.00105 -1.05132 D5 1.04503 0.00002 -0.00128 0.00375 0.00247 1.04750 D6 3.13761 -0.00018 0.00083 -0.00539 -0.00457 3.13304 D7 1.05027 0.00008 0.00023 0.00082 0.00105 1.05132 D8 -3.13761 0.00018 -0.00083 0.00539 0.00457 -3.13304 D9 -1.04503 -0.00002 0.00128 -0.00375 -0.00247 -1.04750 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 1.03557 0.00008 0.00038 -0.00114 -0.00075 1.03482 D12 -1.03557 -0.00008 -0.00038 0.00114 0.00075 -1.03482 Item Value Threshold Converged? Maximum Force 0.004572 0.000450 NO RMS Force 0.001020 0.000300 NO Maximum Displacement 0.005733 0.001800 NO RMS Displacement 0.002483 0.001200 NO Predicted change in Energy=-4.417492D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.019371 0.000000 0.035869 2 6 0 0.009482 0.000000 1.549461 3 8 0 1.371311 0.000000 2.012081 4 1 0 1.366291 0.000000 2.975998 5 1 0 -0.509952 0.886279 1.928977 6 1 0 -0.509952 -0.886279 1.928977 7 1 0 -1.003366 0.000000 -0.347862 8 1 0 0.528790 0.886397 -0.348417 9 1 0 0.528790 -0.886397 -0.348417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513624 0.000000 3 O 2.394400 1.438261 0.000000 4 H 3.233968 1.968740 0.963930 0.000000 5 H 2.156277 1.095142 2.081237 2.324228 0.000000 6 H 2.156277 1.095142 2.081237 2.324228 1.772558 7 H 1.092356 2.150743 3.347898 4.082073 2.492577 8 H 1.092192 2.158082 2.658475 3.541022 2.503100 9 H 1.092192 2.158082 2.658475 3.541022 3.067228 6 7 8 9 6 H 0.000000 7 H 2.492577 0.000000 8 H 3.067228 1.770085 0.000000 9 H 2.503100 1.770085 1.772793 0.000000 Stoichiometry C2H6O Framework group CS[SG(C2H2O),X(H4)] Deg. of freedom 13 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.183469 -0.390763 0.000000 2 6 0 -0.000000 0.552878 -0.000000 3 8 0 -1.205621 -0.231387 -0.000000 4 1 0 -1.960093 0.368557 -0.000000 5 1 0 0.022897 1.195778 0.886279 6 1 0 0.022897 1.195778 -0.886279 7 1 0 2.117425 0.175777 0.000000 8 1 0 1.170514 -1.028741 0.886397 9 1 0 1.170514 -1.028741 -0.886397 --------------------------------------------------------------------- Rotational constants (GHZ): 35.2980825 9.2540038 8.0737332 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 85 symmetry adapted cartesian basis functions of A' symmetry. There are 38 symmetry adapted cartesian basis functions of A" symmetry. There are 79 symmetry adapted basis functions of A' symmetry. There are 38 symmetry adapted basis functions of A" symmetry. 117 basis functions, 174 primitive gaussians, 123 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 81.5128651809 Hartrees. NAtoms= 9 NActive= 9 NUniq= 7 SFac= 1.65D+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= 9. 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 : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.183469 -0.390763 0.000000 2 C 2 1.9255 1.100 -0.000000 0.552878 -0.000000 3 O 3 1.7500 1.100 -1.205621 -0.231387 0.000000 4 H 4 1.4430 1.100 -1.960093 0.368557 -0.000000 5 H 5 1.4430 1.100 0.022897 1.195778 0.886279 6 H 6 1.4430 1.100 0.022897 1.195778 -0.886279 7 H 7 1.4430 1.100 2.117425 0.175777 0.000000 8 H 8 1.4430 1.100 1.170514 -1.028741 0.886397 9 H 9 1.4430 1.100 1.170514 -1.028741 -0.886397 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 117 RedAO= T EigKep= 1.23D-04 NBF= 79 38 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 79 38 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262092/Gau-1074870.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999998 0.000000 -0.000000 0.001813 Ang= 0.21 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") Virtual (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=39005246. 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= 1978032. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 9. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 768 404. Iteration 1 A^-1*A deviation from unit magnitude is 2.44D-15 for 9. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 717 474. Error on total polarization charges = 0.00996 SCF Done: E(RB3LYP) = -155.103526745 A.U. after 7 cycles NFock= 7 Conv=0.96D-08 -V/T= 2.0043 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 -0.000030266 -0.000000000 -0.000269661 2 6 0.000799995 0.000000000 0.000642203 3 8 -0.000243172 -0.000000000 -0.000453947 4 1 -0.000094117 -0.000000000 0.000111780 5 1 -0.000271179 0.000050835 -0.000019762 6 1 -0.000271179 -0.000050835 -0.000019762 7 1 0.000010538 0.000000000 0.000128146 8 1 0.000049690 0.000014806 -0.000059499 9 1 0.000049690 -0.000014806 -0.000059499 ------------------------------------------------------------------- Cartesian Forces: Max 0.000799995 RMS 0.000243023 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000432065 RMS 0.000131322 Search for a local minimum. Step number 4 out of a maximum of 43 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 4 DE= -4.88D-05 DEPred=-4.42D-05 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 1.94D-02 DXNew= 8.4853D-01 5.8151D-02 Trust test= 1.10D+00 RLast= 1.94D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00369 0.04788 0.05040 0.05532 Eigenvalues --- 0.05553 0.10774 0.13536 0.15080 0.16000 Eigenvalues --- 0.16012 0.17115 0.23377 0.28628 0.29648 Eigenvalues --- 0.34688 0.34813 0.34813 0.34813 0.35172 Eigenvalues --- 0.49250 RFO step: Lambda=-2.75372453D-06 EMin= 2.36824211D-03 Quartic linear search produced a step of 0.12354. Iteration 1 RMS(Cart)= 0.00092910 RMS(Int)= 0.00000175 Iteration 2 RMS(Cart)= 0.00000135 RMS(Int)= 0.00000122 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000122 ClnCor: largest displacement from symmetrization is 3.88D-11 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86033 0.00026 -0.00018 0.00100 0.00083 2.86116 R2 2.06425 -0.00006 -0.00007 -0.00006 -0.00013 2.06412 R3 2.06394 0.00006 0.00013 0.00011 0.00023 2.06417 R4 2.06394 0.00006 0.00013 0.00011 0.00023 2.06417 R5 2.71792 -0.00043 -0.00129 -0.00090 -0.00219 2.71573 R6 2.06952 0.00016 0.00024 0.00045 0.00069 2.07020 R7 2.06952 0.00016 0.00024 0.00045 0.00069 2.07020 R8 1.82156 0.00011 0.00103 -0.00089 0.00014 1.82171 A1 1.92321 -0.00018 -0.00008 -0.00084 -0.00092 1.92229 A2 1.93359 0.00008 0.00042 0.00027 0.00069 1.93428 A3 1.93359 0.00008 0.00042 0.00027 0.00069 1.93428 A4 1.88924 0.00005 -0.00028 0.00030 0.00003 1.88927 A5 1.88924 0.00005 -0.00028 0.00030 0.00003 1.88927 A6 1.89369 -0.00007 -0.00023 -0.00030 -0.00054 1.89315 A7 1.89174 -0.00017 -0.00018 0.00007 -0.00011 1.89163 A8 1.92798 -0.00005 -0.00007 -0.00110 -0.00117 1.92681 A9 1.92798 -0.00005 -0.00007 -0.00110 -0.00117 1.92681 A10 1.91520 0.00018 0.00048 0.00181 0.00229 1.91749 A11 1.91520 0.00018 0.00048 0.00181 0.00229 1.91749 A12 1.88586 -0.00007 -0.00063 -0.00143 -0.00207 1.88379 A13 1.89306 -0.00018 0.00035 -0.00074 -0.00039 1.89267 D1 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.04277 0.00008 0.00044 0.00160 0.00203 -1.04073 D3 1.04277 -0.00008 -0.00044 -0.00160 -0.00203 1.04073 D4 -1.05132 -0.00001 -0.00013 0.00001 -0.00012 -1.05144 D5 1.04750 0.00007 0.00031 0.00161 0.00191 1.04941 D6 3.13304 -0.00009 -0.00056 -0.00159 -0.00215 3.13088 D7 1.05132 0.00001 0.00013 -0.00001 0.00012 1.05144 D8 -3.13304 0.00009 0.00056 0.00159 0.00215 -3.13088 D9 -1.04750 -0.00007 -0.00031 -0.00161 -0.00191 -1.04941 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 1.03482 0.00007 -0.00009 0.00022 0.00012 1.03494 D12 -1.03482 -0.00007 0.00009 -0.00022 -0.00012 -1.03494 Item Value Threshold Converged? Maximum Force 0.000432 0.000450 YES RMS Force 0.000131 0.000300 YES Maximum Displacement 0.002827 0.001800 NO RMS Displacement 0.000929 0.001200 YES Predicted change in Energy=-1.935588D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.019892 -0.000000 0.036088 2 6 0 0.010456 -0.000000 1.550121 3 8 0 1.371375 0.000000 2.011814 4 1 0 1.366371 0.000000 2.975806 5 1 0 -0.511056 0.885908 1.928702 6 1 0 -0.511056 -0.885908 1.928702 7 1 0 -1.003250 -0.000000 -0.346366 8 1 0 0.529017 0.886325 -0.349100 9 1 0 0.529017 -0.886325 -0.349100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514062 0.000000 3 O 2.393742 1.437102 0.000000 4 H 3.233411 1.967507 0.964005 0.000000 5 H 2.156090 1.095505 2.082135 2.325078 0.000000 6 H 2.156090 1.095505 2.082135 2.325078 1.771816 7 H 1.092287 2.150409 3.346618 4.080677 2.490587 8 H 1.092314 2.159054 2.658769 3.541430 2.504023 9 H 1.092314 2.159054 2.658769 3.541430 3.067726 6 7 8 9 6 H 0.000000 7 H 2.490587 0.000000 8 H 3.067726 1.770147 0.000000 9 H 2.504023 1.770147 1.772650 0.000000 Stoichiometry C2H6O Framework group CS[SG(C2H2O),X(H4)] Deg. of freedom 13 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.182633 -0.392689 0.000000 2 6 0 -0.000000 0.552701 0.000000 3 8 0 -1.205543 -0.229557 -0.000000 4 1 0 -1.959153 0.371590 -0.000000 5 1 0 0.025913 1.196616 0.885908 6 1 0 0.025913 1.196616 -0.885908 7 1 0 2.116714 0.173512 0.000000 8 1 0 1.169580 -1.030974 0.886325 9 1 0 1.169580 -1.030974 -0.886325 --------------------------------------------------------------------- Rotational constants (GHZ): 35.2923117 9.2584900 8.0764372 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 85 symmetry adapted cartesian basis functions of A' symmetry. There are 38 symmetry adapted cartesian basis functions of A" symmetry. There are 79 symmetry adapted basis functions of A' symmetry. There are 38 symmetry adapted basis functions of A" symmetry. 117 basis functions, 174 primitive gaussians, 123 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 81.5224690041 Hartrees. NAtoms= 9 NActive= 9 NUniq= 7 SFac= 1.65D+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= 9. 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 : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.182633 -0.392689 0.000000 2 C 2 1.9255 1.100 -0.000000 0.552701 0.000000 3 O 3 1.7500 1.100 -1.205543 -0.229557 -0.000000 4 H 4 1.4430 1.100 -1.959153 0.371590 -0.000000 5 H 5 1.4430 1.100 0.025913 1.196616 0.885908 6 H 6 1.4430 1.100 0.025913 1.196616 -0.885908 7 H 7 1.4430 1.100 2.116714 0.173512 0.000000 8 H 8 1.4430 1.100 1.169580 -1.030974 0.886325 9 H 9 1.4430 1.100 1.169580 -1.030974 -0.886325 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 117 RedAO= T EigKep= 1.23D-04 NBF= 79 38 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 79 38 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262092/Gau-1074870.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000741 Ang= 0.08 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") Virtual (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=39005246. 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= 1968300. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 552. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 566 164. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 552. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 729 450. Error on total polarization charges = 0.00996 SCF Done: E(RB3LYP) = -155.103528596 A.U. after 7 cycles NFock= 7 Conv=0.18D-08 -V/T= 2.0043 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 -0.000028362 0.000000000 -0.000220919 2 6 0.000021917 0.000000000 0.000081004 3 8 -0.000047251 0.000000000 -0.000030281 4 1 0.000007358 -0.000000000 0.000061182 5 1 0.000024728 0.000012013 -0.000000513 6 1 0.000024728 -0.000012013 -0.000000513 7 1 -0.000016343 0.000000000 0.000044679 8 1 0.000006613 -0.000013712 0.000032681 9 1 0.000006613 0.000013712 0.000032681 ------------------------------------------------------------------- Cartesian Forces: Max 0.000220919 RMS 0.000050908 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000111786 RMS 0.000032835 Search for a local minimum. Step number 5 out of a maximum of 43 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 4 5 DE= -1.85D-06 DEPred=-1.94D-06 R= 9.56D-01 TightC=F SS= 1.41D+00 RLast= 7.15D-03 DXNew= 8.4853D-01 2.1464D-02 Trust test= 9.56D-01 RLast= 7.15D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00237 0.00369 0.04965 0.05037 0.05522 Eigenvalues --- 0.05556 0.10855 0.13536 0.15210 0.15770 Eigenvalues --- 0.16000 0.17034 0.23430 0.26812 0.31271 Eigenvalues --- 0.34760 0.34813 0.34813 0.34881 0.35327 Eigenvalues --- 0.47742 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-1.54886193D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.98034 0.01966 Iteration 1 RMS(Cart)= 0.00022120 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 3.14D-11 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86116 0.00011 -0.00002 0.00043 0.00042 2.86158 R2 2.06412 -0.00000 0.00000 -0.00001 -0.00001 2.06411 R3 2.06417 -0.00002 -0.00000 -0.00004 -0.00005 2.06413 R4 2.06417 -0.00002 -0.00000 -0.00004 -0.00005 2.06413 R5 2.71573 -0.00003 0.00004 -0.00017 -0.00012 2.71561 R6 2.07020 -0.00000 -0.00001 0.00002 0.00001 2.07021 R7 2.07020 -0.00000 -0.00001 0.00002 0.00001 2.07021 R8 1.82171 0.00006 -0.00000 0.00017 0.00017 1.82187 A1 1.92229 -0.00005 0.00002 -0.00035 -0.00033 1.92196 A2 1.93428 -0.00003 -0.00001 -0.00014 -0.00015 1.93413 A3 1.93428 -0.00003 -0.00001 -0.00014 -0.00015 1.93413 A4 1.88927 0.00004 -0.00000 0.00030 0.00030 1.88957 A5 1.88927 0.00004 -0.00000 0.00030 0.00030 1.88957 A6 1.89315 0.00002 0.00001 0.00006 0.00007 1.89323 A7 1.89163 0.00008 0.00000 0.00029 0.00029 1.89192 A8 1.92681 -0.00002 0.00002 -0.00007 -0.00005 1.92676 A9 1.92681 -0.00002 0.00002 -0.00007 -0.00005 1.92676 A10 1.91749 -0.00003 -0.00004 -0.00012 -0.00017 1.91732 A11 1.91749 -0.00003 -0.00004 -0.00012 -0.00017 1.91732 A12 1.88379 0.00002 0.00004 0.00010 0.00014 1.88394 A13 1.89267 0.00001 0.00001 -0.00002 -0.00001 1.89266 D1 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04073 -0.00000 -0.00004 -0.00002 -0.00006 -1.04079 D3 1.04073 0.00000 0.00004 0.00002 0.00006 1.04079 D4 -1.05144 0.00000 0.00000 0.00006 0.00006 -1.05139 D5 1.04941 0.00000 -0.00004 0.00004 0.00000 1.04942 D6 3.13088 0.00001 0.00004 0.00007 0.00011 3.13100 D7 1.05144 -0.00000 -0.00000 -0.00006 -0.00006 1.05139 D8 -3.13088 -0.00001 -0.00004 -0.00007 -0.00011 -3.13100 D9 -1.04941 -0.00000 0.00004 -0.00004 -0.00000 -1.04942 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 1.03494 -0.00001 -0.00000 -0.00001 -0.00002 1.03493 D12 -1.03494 0.00001 0.00000 0.00001 0.00002 -1.03493 Item Value Threshold Converged? Maximum Force 0.000112 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.000528 0.001800 YES RMS Displacement 0.000221 0.001200 YES Predicted change in Energy=-7.744275D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5141 -DE/DX = 0.0001 ! ! R2 R(1,7) 1.0923 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0923 -DE/DX = 0.0 ! ! R4 R(1,9) 1.0923 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4371 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0955 -DE/DX = 0.0 ! ! R7 R(2,6) 1.0955 -DE/DX = 0.0 ! ! R8 R(3,4) 0.964 -DE/DX = 0.0001 ! ! A1 A(2,1,7) 110.1388 -DE/DX = 0.0 ! ! A2 A(2,1,8) 110.8261 -DE/DX = 0.0 ! ! A3 A(2,1,9) 110.8261 -DE/DX = 0.0 ! ! A4 A(7,1,8) 108.2474 -DE/DX = 0.0 ! ! A5 A(7,1,9) 108.2474 -DE/DX = 0.0 ! ! A6 A(8,1,9) 108.4697 -DE/DX = 0.0 ! ! A7 A(1,2,3) 108.3825 -DE/DX = 0.0001 ! ! A8 A(1,2,5) 110.3979 -DE/DX = 0.0 ! ! A9 A(1,2,6) 110.3979 -DE/DX = 0.0 ! ! A10 A(3,2,5) 109.864 -DE/DX = 0.0 ! ! A11 A(3,2,6) 109.864 -DE/DX = 0.0 ! ! A12 A(5,2,6) 107.9334 -DE/DX = 0.0 ! ! A13 A(2,3,4) 108.4421 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(7,1,2,5) -59.6297 -DE/DX = 0.0 ! ! D3 D(7,1,2,6) 59.6297 -DE/DX = 0.0 ! ! D4 D(8,1,2,3) -60.2433 -DE/DX = 0.0 ! ! D5 D(8,1,2,5) 60.127 -DE/DX = 0.0 ! ! D6 D(8,1,2,6) 179.3864 -DE/DX = 0.0 ! ! D7 D(9,1,2,3) 60.2433 -DE/DX = 0.0 ! ! D8 D(9,1,2,5) -179.3864 -DE/DX = 0.0 ! ! D9 D(9,1,2,6) -60.127 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D11 D(5,2,3,4) 59.2979 -DE/DX = 0.0 ! ! D12 D(6,2,3,4) -59.2979 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.019892 -0.000000 0.036088 2 6 0 0.010456 -0.000000 1.550121 3 8 0 1.371375 0.000000 2.011814 4 1 0 1.366371 0.000000 2.975806 5 1 0 -0.511056 0.885908 1.928702 6 1 0 -0.511056 -0.885908 1.928702 7 1 0 -1.003250 -0.000000 -0.346366 8 1 0 0.529017 0.886325 -0.349100 9 1 0 0.529017 -0.886325 -0.349100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514062 0.000000 3 O 2.393742 1.437102 0.000000 4 H 3.233411 1.967507 0.964005 0.000000 5 H 2.156090 1.095505 2.082135 2.325078 0.000000 6 H 2.156090 1.095505 2.082135 2.325078 1.771816 7 H 1.092287 2.150409 3.346618 4.080677 2.490587 8 H 1.092314 2.159054 2.658769 3.541430 2.504023 9 H 1.092314 2.159054 2.658769 3.541430 3.067726 6 7 8 9 6 H 0.000000 7 H 2.490587 0.000000 8 H 3.067726 1.770147 0.000000 9 H 2.504023 1.770147 1.772650 0.000000 Stoichiometry C2H6O Framework group CS[SG(C2H2O),X(H4)] Deg. of freedom 13 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.182633 -0.392689 0.000000 2 6 0 0.000000 0.552701 0.000000 3 8 0 -1.205543 -0.229557 -0.000000 4 1 0 -1.959153 0.371590 -0.000000 5 1 0 0.025913 1.196616 0.885908 6 1 0 0.025913 1.196616 -0.885908 7 1 0 2.116714 0.173512 0.000000 8 1 0 1.169580 -1.030974 0.886325 9 1 0 1.169580 -1.030974 -0.886325 --------------------------------------------------------------------- Rotational constants (GHZ): 35.2923117 9.2584900 8.0764372 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") Virtual (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.12809 -10.21671 -10.15982 -1.02388 -0.75405 Alpha occ. eigenvalues -- -0.61519 -0.52198 -0.46960 -0.41110 -0.38740 Alpha occ. eigenvalues -- -0.37150 -0.34349 -0.28401 Alpha virt. eigenvalues -- 0.00505 0.02522 0.03766 0.04529 0.06798 Alpha virt. eigenvalues -- 0.07874 0.08372 0.12439 0.13950 0.15193 Alpha virt. eigenvalues -- 0.16958 0.17660 0.17908 0.20771 0.22796 Alpha virt. eigenvalues -- 0.23661 0.23783 0.24841 0.29129 0.33464 Alpha virt. eigenvalues -- 0.39705 0.42450 0.44673 0.46805 0.50179 Alpha virt. eigenvalues -- 0.51067 0.57446 0.57875 0.60080 0.61656 Alpha virt. eigenvalues -- 0.64078 0.68774 0.68991 0.73293 0.79955 Alpha virt. eigenvalues -- 0.89217 0.89437 0.97567 0.99112 1.00525 Alpha virt. eigenvalues -- 1.04982 1.05586 1.13350 1.19385 1.23470 Alpha virt. eigenvalues -- 1.26614 1.33198 1.33902 1.45882 1.48091 Alpha virt. eigenvalues -- 1.54276 1.56439 1.68228 1.71500 1.75378 Alpha virt. eigenvalues -- 1.79578 1.81850 1.97385 2.06494 2.07193 Alpha virt. eigenvalues -- 2.14998 2.17798 2.21923 2.22727 2.29178 Alpha virt. eigenvalues -- 2.34311 2.36988 2.41193 2.44414 2.48001 Alpha virt. eigenvalues -- 2.61250 2.66480 2.68006 2.71237 2.75046 Alpha virt. eigenvalues -- 2.81965 2.95109 3.16821 3.23411 3.24044 Alpha virt. eigenvalues -- 3.25315 3.35480 3.39372 3.39756 3.46421 Alpha virt. eigenvalues -- 3.47438 3.52510 3.57229 3.88537 4.20167 Alpha virt. eigenvalues -- 4.22529 4.23396 4.48749 4.99807 5.35360 Alpha virt. eigenvalues -- 5.76215 6.86847 6.97980 7.01080 7.14443 Alpha virt. eigenvalues -- 7.31573 23.89945 24.01045 49.93334 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.075706 0.236273 -0.103419 0.017099 -0.055938 -0.055938 2 C 0.236273 4.816090 0.217209 -0.023254 0.445513 0.445513 3 O -0.103419 0.217209 8.194480 0.280235 -0.046702 -0.046702 4 H 0.017099 -0.023254 0.280235 0.442630 -0.005597 -0.005597 5 H -0.055938 0.445513 -0.046702 -0.005597 0.613599 -0.054963 6 H -0.055938 0.445513 -0.046702 -0.005597 -0.054963 0.613599 7 H 0.406416 -0.034623 0.008237 -0.000508 -0.003109 -0.003109 8 H 0.415742 -0.041435 0.000682 -0.000050 -0.008707 0.008183 9 H 0.415742 -0.041435 0.000682 -0.000050 0.008183 -0.008707 7 8 9 1 C 0.406416 0.415742 0.415742 2 C -0.034623 -0.041435 -0.041435 3 O 0.008237 0.000682 0.000682 4 H -0.000508 -0.000050 -0.000050 5 H -0.003109 -0.008707 0.008183 6 H -0.003109 0.008183 -0.008707 7 H 0.555710 -0.027024 -0.027024 8 H -0.027024 0.565669 -0.033396 9 H -0.027024 -0.033396 0.565669 Mulliken charges: 1 1 C -0.351685 2 C -0.019852 3 O -0.504703 4 H 0.295092 5 H 0.107721 6 H 0.107721 7 H 0.125036 8 H 0.120335 9 H 0.120335 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.014020 2 C 0.195591 3 O -0.209611 Electronic spatial extent (au): = 195.4762 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2710 Y= 2.0971 Z= -0.0000 Tot= 2.1146 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.7826 YY= -20.2953 ZZ= -20.4554 XY= -2.7569 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.7285 YY= -0.7842 ZZ= -0.9443 XY= -2.7569 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -13.2629 YYY= 1.1947 ZZZ= -0.0000 XYY= -1.4992 XXY= 5.4533 XXZ= 0.0000 XZZ= -0.8599 YZZ= 0.4548 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -135.8217 YYYY= -62.8626 ZZZZ= -35.2732 XXXY= 2.2359 XXXZ= 0.0000 YYYX= 6.9939 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -36.8985 XXZZ= -34.6096 YYZZ= -14.7060 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 1.4207 N-N= 8.152246900409D+01 E-N=-5.257720509218D+02 KE= 1.544415138967D+02 Symmetry A' KE= 1.457991450389D+02 Symmetry A" KE= 8.642368857809D+00 B after Tr= 0.007585 0.000000 -0.001279 Rot= 1.000000 -0.000000 -0.000697 0.000000 Ang= -0.08 deg. Final structure in terms of initial Z-matrix: C C,1,B1 O,2,B2,1,A1 H,3,B3,2,A2,1,D1,0 H,2,B4,1,A3,3,D2,0 H,2,B5,1,A4,3,D3,0 H,1,B6,2,A5,3,D4,0 H,1,B7,2,A6,3,D5,0 H,1,B8,2,A7,3,D6,0 Variables: B1=1.51406187 B2=1.43710184 B3=0.96400502 B4=1.09550508 B5=1.09550508 B6=1.09228675 B7=1.09231392 B8=1.09231392 A1=108.38246902 A2=108.44209964 A3=110.39787398 A4=110.39787398 A5=110.13883706 A6=110.82610242 A7=110.82610242 D1=180. D2=120.3702997 D3=-120.3702997 D4=180. D5=-60.24328079 D6=60.24328079 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C2H6O1\ESSELMAN\19-May- 2025\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=ethanol)\\C2 H6O ethanol (EtOH)\\0,1\C,0.0198918434,0.,0.0360881128\C,0.010455887,0 .,1.550120579\O,1.3713751396,0.,2.0118136395\H,1.3663705271,0.,2.97580 56663\H,-0.5110556959,0.8859080477,1.9287021065\H,-0.5110556959,-0.885 9080477,1.9287021065\H,-1.0032500188,0.,-0.3463658919\H,0.5290166414,0 .8863249303,-0.3490998261\H,0.5290166414,-0.8863249303,-0.3490998261\\ Version=ES64L-G16RevC.01\State=1-A'\HF=-155.1035286\RMSD=1.762e-09\RMS F=5.091e-05\Dipole=-0.7137218,0.,0.4274529\Quadrupole=-1.8596225,-0.70 20635,2.561686,0.,0.4322244,0.\PG=CS [SG(C2H2O1),X(H4)]\\@ The archive entry for this job was punched. TERRY FORSTER, PORTLY ATLANTA BRAVES RELIEVER, ANNOUNCING THAT HE WAS GOING TO A FAT FARM: "A WAIST IS A TERRIBLE THING TO MIND." Job cpu time: 0 days 0 hours 4 minutes 41.7 seconds. Elapsed time: 0 days 0 hours 0 minutes 19.9 seconds. File lengths (MBytes): RWF= 23 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Mon May 19 18:21:25 2025. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/262092/Gau-1074870.chk" -------------------- C2H6O ethanol (EtOH) -------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0198918434,0.,0.0360881128 C,0,0.010455887,0.,1.550120579 O,0,1.3713751396,0.,2.0118136395 H,0,1.3663705271,0.,2.9758056663 H,0,-0.5110556959,0.8859080477,1.9287021065 H,0,-0.5110556959,-0.8859080477,1.9287021065 H,0,-1.0032500188,0.,-0.3463658919 H,0,0.5290166414,0.8863249303,-0.3490998261 H,0,0.5290166414,-0.8863249303,-0.3490998261 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5141 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.0923 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0923 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.0923 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4371 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0955 calculate D2E/DX2 analytically ! ! R7 R(2,6) 1.0955 calculate D2E/DX2 analytically ! ! R8 R(3,4) 0.964 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 110.1388 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 110.8261 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 110.8261 calculate D2E/DX2 analytically ! ! A4 A(7,1,8) 108.2474 calculate D2E/DX2 analytically ! ! A5 A(7,1,9) 108.2474 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 108.4697 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 108.3825 calculate D2E/DX2 analytically ! ! A8 A(1,2,5) 110.3979 calculate D2E/DX2 analytically ! ! A9 A(1,2,6) 110.3979 calculate D2E/DX2 analytically ! ! A10 A(3,2,5) 109.864 calculate D2E/DX2 analytically ! ! A11 A(3,2,6) 109.864 calculate D2E/DX2 analytically ! ! A12 A(5,2,6) 107.9334 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 108.4421 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,5) -59.6297 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,6) 59.6297 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,3) -60.2433 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,5) 60.127 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,6) 179.3864 calculate D2E/DX2 analytically ! ! D7 D(9,1,2,3) 60.2433 calculate D2E/DX2 analytically ! ! D8 D(9,1,2,5) -179.3864 calculate D2E/DX2 analytically ! ! D9 D(9,1,2,6) -60.127 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D11 D(5,2,3,4) 59.2979 calculate D2E/DX2 analytically ! ! D12 D(6,2,3,4) -59.2979 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 0.019892 -0.000000 0.036088 2 6 0 0.010456 -0.000000 1.550121 3 8 0 1.371375 0.000000 2.011814 4 1 0 1.366371 0.000000 2.975806 5 1 0 -0.511056 0.885908 1.928702 6 1 0 -0.511056 -0.885908 1.928702 7 1 0 -1.003250 -0.000000 -0.346366 8 1 0 0.529017 0.886325 -0.349100 9 1 0 0.529017 -0.886325 -0.349100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514062 0.000000 3 O 2.393742 1.437102 0.000000 4 H 3.233411 1.967507 0.964005 0.000000 5 H 2.156090 1.095505 2.082135 2.325078 0.000000 6 H 2.156090 1.095505 2.082135 2.325078 1.771816 7 H 1.092287 2.150409 3.346618 4.080677 2.490587 8 H 1.092314 2.159054 2.658769 3.541430 2.504023 9 H 1.092314 2.159054 2.658769 3.541430 3.067726 6 7 8 9 6 H 0.000000 7 H 2.490587 0.000000 8 H 3.067726 1.770147 0.000000 9 H 2.504023 1.770147 1.772650 0.000000 Stoichiometry C2H6O Framework group CS[SG(C2H2O),X(H4)] Deg. of freedom 13 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.182633 -0.392689 0.000000 2 6 0 -0.000000 0.552701 0.000000 3 8 0 -1.205543 -0.229557 -0.000000 4 1 0 -1.959153 0.371590 -0.000000 5 1 0 0.025913 1.196616 0.885908 6 1 0 0.025913 1.196616 -0.885908 7 1 0 2.116714 0.173512 0.000000 8 1 0 1.169580 -1.030974 0.886325 9 1 0 1.169580 -1.030974 -0.886325 --------------------------------------------------------------------- Rotational constants (GHZ): 35.2923117 9.2584900 8.0764372 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 85 symmetry adapted cartesian basis functions of A' symmetry. There are 38 symmetry adapted cartesian basis functions of A" symmetry. There are 79 symmetry adapted basis functions of A' symmetry. There are 38 symmetry adapted basis functions of A" symmetry. 117 basis functions, 174 primitive gaussians, 123 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 81.5224690041 Hartrees. NAtoms= 9 NActive= 9 NUniq= 7 SFac= 1.65D+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= 9. 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 : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.182633 -0.392689 0.000000 2 C 2 1.9255 1.100 -0.000000 0.552701 0.000000 3 O 3 1.7500 1.100 -1.205543 -0.229557 -0.000000 4 H 4 1.4430 1.100 -1.959153 0.371590 0.000000 5 H 5 1.4430 1.100 0.025913 1.196616 0.885908 6 H 6 1.4430 1.100 0.025913 1.196616 -0.885908 7 H 7 1.4430 1.100 2.116714 0.173512 0.000000 8 H 8 1.4430 1.100 1.169580 -1.030974 0.886325 9 H 9 1.4430 1.100 1.169580 -1.030974 -0.886325 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 117 RedAO= T EigKep= 1.23D-04 NBF= 79 38 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 79 38 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262092/Gau-1074870.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 (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") Virtual (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=39005246. 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= 1968300. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 552. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 566 164. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 552. Iteration 1 A^-1*A deviation from orthogonality is 1.64D-15 for 776 115. Error on total polarization charges = 0.00996 SCF Done: E(RB3LYP) = -155.103528596 A.U. after 1 cycles NFock= 1 Conv=0.61D-09 -V/T= 2.0043 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 117 NBasis= 117 NAE= 13 NBE= 13 NFC= 0 NFV= 0 NROrb= 117 NOA= 13 NOB= 13 NVA= 104 NVB= 104 **** Warning!!: The largest alpha MO coefficient is 0.26817714D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 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= 24.8520, EpsInf= 1.8526) 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=111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) 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=38957913. There are 24 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 24. 24 vectors produced by pass 0 Test12= 5.63D-15 4.17D-09 XBig12= 1.79D+01 1.48D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 5.63D-15 4.17D-09 XBig12= 8.59D-01 2.46D-01. 24 vectors produced by pass 2 Test12= 5.63D-15 4.17D-09 XBig12= 1.43D-02 1.91D-02. 24 vectors produced by pass 3 Test12= 5.63D-15 4.17D-09 XBig12= 3.85D-05 1.70D-03. 24 vectors produced by pass 4 Test12= 5.63D-15 4.17D-09 XBig12= 5.36D-08 4.49D-05. 12 vectors produced by pass 5 Test12= 5.63D-15 4.17D-09 XBig12= 7.23D-11 1.50D-06. 3 vectors produced by pass 6 Test12= 5.63D-15 4.17D-09 XBig12= 8.48D-14 5.05D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 135 with 24 vectors. Isotropic polarizability for W= 0.000000 38.17 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 (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") Virtual (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.12809 -10.21671 -10.15982 -1.02388 -0.75405 Alpha occ. eigenvalues -- -0.61519 -0.52198 -0.46960 -0.41110 -0.38740 Alpha occ. eigenvalues -- -0.37150 -0.34349 -0.28401 Alpha virt. eigenvalues -- 0.00505 0.02522 0.03766 0.04529 0.06798 Alpha virt. eigenvalues -- 0.07874 0.08372 0.12439 0.13950 0.15193 Alpha virt. eigenvalues -- 0.16958 0.17660 0.17908 0.20771 0.22796 Alpha virt. eigenvalues -- 0.23661 0.23783 0.24841 0.29129 0.33464 Alpha virt. eigenvalues -- 0.39705 0.42450 0.44673 0.46805 0.50179 Alpha virt. eigenvalues -- 0.51067 0.57446 0.57875 0.60080 0.61656 Alpha virt. eigenvalues -- 0.64078 0.68774 0.68991 0.73293 0.79955 Alpha virt. eigenvalues -- 0.89217 0.89437 0.97567 0.99112 1.00525 Alpha virt. eigenvalues -- 1.04982 1.05586 1.13350 1.19385 1.23470 Alpha virt. eigenvalues -- 1.26614 1.33198 1.33902 1.45882 1.48091 Alpha virt. eigenvalues -- 1.54276 1.56439 1.68228 1.71500 1.75378 Alpha virt. eigenvalues -- 1.79578 1.81850 1.97385 2.06494 2.07193 Alpha virt. eigenvalues -- 2.14998 2.17798 2.21923 2.22727 2.29178 Alpha virt. eigenvalues -- 2.34311 2.36988 2.41193 2.44414 2.48001 Alpha virt. eigenvalues -- 2.61250 2.66480 2.68006 2.71237 2.75046 Alpha virt. eigenvalues -- 2.81965 2.95109 3.16821 3.23411 3.24044 Alpha virt. eigenvalues -- 3.25315 3.35480 3.39372 3.39756 3.46421 Alpha virt. eigenvalues -- 3.47438 3.52510 3.57229 3.88537 4.20167 Alpha virt. eigenvalues -- 4.22529 4.23396 4.48749 4.99807 5.35360 Alpha virt. eigenvalues -- 5.76215 6.86847 6.97980 7.01080 7.14443 Alpha virt. eigenvalues -- 7.31573 23.89945 24.01045 49.93334 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.075706 0.236273 -0.103419 0.017099 -0.055938 -0.055938 2 C 0.236273 4.816090 0.217209 -0.023254 0.445513 0.445513 3 O -0.103419 0.217209 8.194480 0.280235 -0.046702 -0.046702 4 H 0.017099 -0.023254 0.280235 0.442630 -0.005597 -0.005597 5 H -0.055938 0.445513 -0.046702 -0.005597 0.613599 -0.054964 6 H -0.055938 0.445513 -0.046702 -0.005597 -0.054964 0.613599 7 H 0.406416 -0.034623 0.008237 -0.000508 -0.003109 -0.003109 8 H 0.415742 -0.041435 0.000682 -0.000050 -0.008707 0.008183 9 H 0.415742 -0.041435 0.000682 -0.000050 0.008183 -0.008707 7 8 9 1 C 0.406416 0.415742 0.415742 2 C -0.034623 -0.041435 -0.041435 3 O 0.008237 0.000682 0.000682 4 H -0.000508 -0.000050 -0.000050 5 H -0.003109 -0.008707 0.008183 6 H -0.003109 0.008183 -0.008707 7 H 0.555710 -0.027024 -0.027024 8 H -0.027024 0.565669 -0.033396 9 H -0.027024 -0.033396 0.565669 Mulliken charges: 1 1 C -0.351685 2 C -0.019852 3 O -0.504703 4 H 0.295092 5 H 0.107721 6 H 0.107721 7 H 0.125036 8 H 0.120335 9 H 0.120335 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.014020 2 C 0.195591 3 O -0.209611 APT charges: 1 1 C 0.044177 2 C 0.643573 3 O -0.782504 4 H 0.301161 5 H -0.082979 6 H -0.082979 7 H -0.003704 8 H -0.018373 9 H -0.018373 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.003729 2 C 0.477614 3 O -0.481343 Electronic spatial extent (au): = 195.4762 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2710 Y= 2.0971 Z= -0.0000 Tot= 2.1146 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.7826 YY= -20.2953 ZZ= -20.4554 XY= -2.7569 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.7285 YY= -0.7842 ZZ= -0.9443 XY= -2.7569 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -13.2629 YYY= 1.1947 ZZZ= 0.0000 XYY= -1.4992 XXY= 5.4533 XXZ= -0.0000 XZZ= -0.8599 YZZ= 0.4548 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -135.8217 YYYY= -62.8626 ZZZZ= -35.2732 XXXY= 2.2359 XXXZ= -0.0000 YYYX= 6.9939 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -36.8985 XXZZ= -34.6096 YYZZ= -14.7060 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 1.4207 N-N= 8.152246900409D+01 E-N=-5.257720507767D+02 KE= 1.544415138826D+02 Symmetry A' KE= 1.457991450275D+02 Symmetry A" KE= 8.642368855014D+00 Exact polarizability: 40.734 -0.109 37.912 0.000 -0.000 35.850 Approx polarizability: 41.721 0.601 40.337 -0.000 -0.000 38.583 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 --- -23.6587 -14.8040 -0.0008 -0.0006 -0.0005 21.0035 Low frequencies --- 235.1418 271.9820 414.8727 Diagonal vibrational polarizability: 7.0726014 2.1339722 78.1329715 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 A" A" A' Frequencies -- 235.1340 271.9772 414.8724 Red. masses -- 1.1511 1.0686 2.6491 Frc consts -- 0.0375 0.0466 0.2686 IR Inten -- 92.5581 89.3749 16.5868 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.02 -0.00 -0.00 0.02 -0.20 -0.02 -0.00 2 6 -0.00 0.00 0.03 -0.00 0.00 -0.07 0.01 0.19 0.00 3 8 0.00 0.00 -0.09 0.00 -0.00 -0.01 0.21 -0.09 0.00 4 1 -0.00 -0.00 0.64 -0.00 -0.00 0.76 0.00 -0.35 -0.00 5 1 -0.04 -0.06 0.08 -0.00 0.06 -0.11 -0.04 0.17 0.01 6 1 0.04 0.06 0.08 0.00 -0.06 -0.11 -0.04 0.17 -0.01 7 1 0.00 -0.00 -0.43 0.00 -0.00 0.40 0.03 -0.42 -0.00 8 1 0.26 0.27 0.22 -0.26 -0.18 -0.11 -0.50 -0.03 -0.01 9 1 -0.26 -0.27 0.22 0.26 0.18 -0.11 -0.50 -0.03 0.01 4 5 6 A" A' A' Frequencies -- 817.9872 887.0127 1025.2729 Red. masses -- 1.0836 2.4046 2.5757 Frc consts -- 0.4272 1.1147 1.5953 IR Inten -- 0.5886 25.6460 103.5190 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.05 0.21 -0.02 -0.00 -0.11 0.19 -0.00 2 6 0.00 0.00 0.06 0.05 0.18 -0.00 0.24 -0.11 0.00 3 8 -0.00 -0.00 -0.02 -0.17 -0.09 0.00 -0.09 -0.09 -0.00 4 1 -0.00 -0.00 0.02 -0.16 -0.06 -0.00 0.37 0.49 0.00 5 1 -0.21 0.39 -0.22 -0.16 0.15 0.01 0.15 -0.14 0.01 6 1 0.21 -0.39 -0.22 -0.16 0.15 -0.01 0.15 -0.14 -0.01 7 1 0.00 -0.00 -0.19 0.56 -0.61 0.00 0.03 -0.07 -0.00 8 1 0.31 -0.32 -0.19 -0.19 -0.07 -0.04 -0.40 0.19 -0.01 9 1 -0.31 0.32 -0.19 -0.19 -0.07 0.04 -0.40 0.19 0.01 7 8 9 A' A" A' Frequencies -- 1081.4966 1174.4285 1260.9681 Red. masses -- 1.9167 1.5151 1.2254 Frc consts -- 1.3208 1.2313 1.1480 IR Inten -- 31.6972 5.0802 88.1060 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.08 0.00 -0.00 -0.00 -0.11 -0.03 -0.08 0.00 2 6 0.16 0.15 -0.00 -0.00 0.00 0.17 0.01 0.09 -0.00 3 8 -0.10 -0.07 -0.00 -0.00 -0.00 -0.05 0.01 -0.06 0.00 4 1 -0.31 -0.33 -0.00 0.00 0.00 0.00 0.51 0.59 0.00 5 1 0.33 0.10 0.02 0.29 0.46 -0.16 -0.33 0.11 -0.01 6 1 0.33 0.10 -0.02 -0.29 -0.46 -0.16 -0.33 0.11 0.01 7 1 -0.36 0.39 -0.00 -0.00 0.00 0.23 -0.12 0.09 -0.00 8 1 0.30 0.03 0.07 -0.22 0.28 0.10 0.23 -0.02 0.04 9 1 0.30 0.03 -0.07 0.22 -0.28 0.10 0.23 -0.02 -0.04 10 11 12 A" A' A' Frequencies -- 1297.6248 1400.7858 1444.4594 Red. masses -- 1.1091 1.2338 1.3957 Frc consts -- 1.1003 1.4264 1.7157 IR Inten -- 0.0432 3.8700 14.7547 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.09 0.10 -0.09 -0.00 0.07 -0.01 0.00 2 6 -0.00 -0.00 -0.03 0.04 -0.00 0.00 -0.15 0.06 -0.00 3 8 0.00 0.00 -0.03 0.00 0.02 0.00 -0.00 -0.06 0.00 4 1 -0.00 -0.00 -0.00 -0.06 -0.06 -0.00 0.28 0.31 -0.00 5 1 0.65 -0.03 -0.01 -0.21 0.01 -0.00 0.57 0.03 0.02 6 1 -0.65 0.03 -0.01 -0.21 0.01 0.00 0.57 0.03 -0.02 7 1 0.00 -0.00 -0.11 -0.28 0.53 -0.00 -0.07 0.21 -0.00 8 1 0.15 -0.19 -0.05 -0.44 0.19 0.17 -0.19 -0.08 -0.05 9 1 -0.15 0.19 -0.05 -0.44 0.19 -0.17 -0.19 -0.08 0.05 13 14 15 A" A' A' Frequencies -- 1473.8664 1487.5439 1519.8567 Red. masses -- 1.0392 1.0565 1.0880 Frc consts -- 1.3300 1.3774 1.4807 IR Inten -- 9.9261 4.3994 2.6041 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.05 -0.01 -0.05 -0.00 -0.01 -0.01 0.00 2 6 0.00 -0.00 -0.02 -0.04 0.02 -0.00 -0.01 -0.08 0.00 3 8 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 -0.01 -0.00 4 1 -0.00 -0.00 0.01 0.03 0.03 -0.00 -0.00 -0.00 0.00 5 1 0.01 -0.04 0.00 0.11 -0.20 0.14 0.09 0.52 -0.41 6 1 -0.01 0.04 0.00 0.11 -0.20 -0.14 0.09 0.52 0.41 7 1 -0.00 0.00 0.71 0.14 -0.27 0.00 0.05 -0.11 -0.00 8 1 0.48 0.10 0.05 0.10 0.48 0.37 0.02 0.18 0.13 9 1 -0.48 -0.10 0.05 0.10 0.48 -0.37 0.02 0.18 -0.13 16 17 18 A' A" A' Frequencies -- 2997.1837 3025.3210 3028.6662 Red. masses -- 1.0554 1.1079 1.0349 Frc consts -- 5.5859 5.9745 5.5929 IR Inten -- 82.5681 51.2695 23.8197 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.00 0.02 -0.04 0.03 0.00 2 6 0.00 -0.07 -0.00 -0.00 0.00 -0.09 0.00 -0.00 -0.00 3 8 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 4 1 -0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 5 1 0.01 0.39 0.58 0.00 0.41 0.56 -0.00 0.01 0.01 6 1 0.01 0.39 -0.58 -0.00 -0.41 0.56 -0.00 0.01 -0.01 7 1 -0.05 -0.04 0.00 -0.00 -0.00 0.01 0.45 0.28 0.00 8 1 0.00 -0.01 0.01 0.00 0.08 -0.11 -0.02 -0.34 0.49 9 1 0.00 -0.01 -0.01 -0.00 -0.08 -0.11 -0.02 -0.34 -0.49 19 20 21 A" A' A' Frequencies -- 3093.3483 3094.9073 3822.0897 Red. masses -- 1.1037 1.1013 1.0666 Frc consts -- 6.2226 6.2150 9.1801 IR Inten -- 59.9113 41.2239 57.0336 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.09 -0.06 -0.07 -0.00 -0.00 -0.00 -0.00 2 6 0.00 0.00 -0.02 -0.00 -0.01 -0.00 0.00 0.00 0.00 3 8 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.05 0.04 0.00 4 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.79 -0.61 -0.00 5 1 -0.00 0.08 0.11 0.00 0.03 0.04 0.00 0.00 -0.00 6 1 0.00 -0.08 0.11 0.00 0.03 -0.04 0.00 0.00 0.00 7 1 -0.00 -0.00 -0.02 0.72 0.43 -0.00 0.00 0.00 0.00 8 1 -0.01 -0.41 0.56 -0.00 0.21 -0.31 0.00 -0.00 0.00 9 1 0.01 0.41 0.56 -0.00 0.21 0.31 0.00 -0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 8 and mass 15.99491 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Molecular mass: 46.04186 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 51.136951 194.928244 223.457591 X 0.995190 0.097962 0.000000 Y -0.097962 0.995190 0.000000 Z 0.000000 -0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.69376 0.44434 0.38761 Rotational constants (GHZ): 35.29231 9.25849 8.07644 Zero-point vibrational energy 208478.0 (Joules/Mol) 49.82744 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 338.31 391.31 596.91 1176.90 1276.21 (Kelvin) 1475.14 1556.03 1689.74 1814.25 1866.99 2015.42 2078.25 2120.56 2140.24 2186.73 4312.28 4352.76 4357.58 4450.64 4452.88 5499.13 Zero-point correction= 0.079405 (Hartree/Particle) Thermal correction to Energy= 0.083759 Thermal correction to Enthalpy= 0.084703 Thermal correction to Gibbs Free Energy= 0.053947 Sum of electronic and zero-point Energies= -155.024124 Sum of electronic and thermal Energies= -155.019770 Sum of electronic and thermal Enthalpies= -155.018825 Sum of electronic and thermal Free Energies= -155.049581 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 52.560 13.665 64.731 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.406 Rotational 0.889 2.981 22.326 Vibrational 50.782 7.703 4.999 Vibration 1 0.655 1.787 1.839 Vibration 2 0.675 1.725 1.584 Vibration 3 0.778 1.438 0.910 Q Log10(Q) Ln(Q) Total Bot 0.153457D-24 -24.814012 -57.136374 Total V=0 0.512576D+12 11.709758 26.962715 Vib (Bot) 0.739702D-36 -36.130943 -83.194571 Vib (Bot) 1 0.835743D+00 -0.077927 -0.179434 Vib (Bot) 2 0.709861D+00 -0.148827 -0.342687 Vib (Bot) 3 0.424889D+00 -0.371724 -0.855927 Vib (V=0) 0.247074D+01 0.392827 0.904518 Vib (V=0) 1 0.147389D+01 0.168466 0.387907 Vib (V=0) 2 0.136828D+01 0.136173 0.313551 Vib (V=0) 3 0.115615D+01 0.063014 0.145094 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.122796D+08 7.089183 16.323448 Rotational 0.168946D+05 4.227748 9.734749 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000028353 0.000000000 -0.000220907 2 6 0.000021926 0.000000000 0.000081016 3 8 -0.000047263 0.000000000 -0.000030291 4 1 0.000007357 -0.000000000 0.000061185 5 1 0.000024729 0.000012011 -0.000000516 6 1 0.000024729 -0.000012011 -0.000000516 7 1 -0.000016355 -0.000000000 0.000044673 8 1 0.000006615 -0.000013710 0.000032678 9 1 0.000006615 0.000013710 0.000032678 ------------------------------------------------------------------- Cartesian Forces: Max 0.000220907 RMS 0.000050907 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000111785 RMS 0.000032835 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. ITU= 0 Eigenvalues --- 0.00198 0.00282 0.04307 0.04417 0.04836 Eigenvalues --- 0.06216 0.09863 0.11920 0.12180 0.13069 Eigenvalues --- 0.15968 0.16333 0.24031 0.29774 0.31394 Eigenvalues --- 0.31740 0.33200 0.33439 0.34175 0.36071 Eigenvalues --- 0.52569 Angle between quadratic step and forces= 28.58 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00024230 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 2.51D-11 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86116 0.00011 0.00000 0.00048 0.00048 2.86164 R2 2.06412 -0.00000 0.00000 -0.00003 -0.00003 2.06409 R3 2.06417 -0.00002 0.00000 -0.00007 -0.00007 2.06410 R4 2.06417 -0.00002 0.00000 -0.00007 -0.00007 2.06410 R5 2.71573 -0.00003 0.00000 -0.00012 -0.00012 2.71561 R6 2.07020 -0.00000 0.00000 -0.00001 -0.00001 2.07019 R7 2.07020 -0.00000 0.00000 -0.00001 -0.00001 2.07019 R8 1.82171 0.00006 0.00000 0.00011 0.00011 1.82182 A1 1.92229 -0.00005 0.00000 -0.00046 -0.00046 1.92182 A2 1.93428 -0.00003 0.00000 -0.00024 -0.00024 1.93405 A3 1.93428 -0.00003 0.00000 -0.00024 -0.00024 1.93405 A4 1.88927 0.00004 0.00000 0.00042 0.00042 1.88969 A5 1.88927 0.00004 0.00000 0.00042 0.00042 1.88969 A6 1.89315 0.00002 0.00000 0.00014 0.00014 1.89330 A7 1.89163 0.00008 0.00000 0.00030 0.00030 1.89194 A8 1.92681 -0.00002 0.00000 -0.00013 -0.00013 1.92667 A9 1.92681 -0.00002 0.00000 -0.00013 -0.00013 1.92667 A10 1.91749 -0.00003 0.00000 -0.00014 -0.00014 1.91734 A11 1.91749 -0.00003 0.00000 -0.00014 -0.00014 1.91734 A12 1.88379 0.00002 0.00000 0.00024 0.00024 1.88404 A13 1.89267 0.00001 0.00000 0.00002 0.00002 1.89269 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04073 -0.00000 0.00000 -0.00007 -0.00007 -1.04080 D3 1.04073 0.00000 0.00000 0.00007 0.00007 1.04080 D4 -1.05144 0.00000 0.00000 0.00007 0.00007 -1.05138 D5 1.04941 0.00000 0.00000 0.00000 0.00000 1.04941 D6 3.13088 0.00001 0.00000 0.00013 0.00013 3.13102 D7 1.05144 -0.00000 0.00000 -0.00007 -0.00007 1.05138 D8 -3.13088 -0.00001 0.00000 -0.00013 -0.00013 -3.13102 D9 -1.04941 -0.00000 0.00000 -0.00000 -0.00000 -1.04941 D10 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D11 1.03494 -0.00001 0.00000 0.00006 0.00006 1.03500 D12 -1.03494 0.00001 0.00000 -0.00006 -0.00006 -1.03500 Item Value Threshold Converged? Maximum Force 0.000112 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.000561 0.001800 YES RMS Displacement 0.000242 0.001200 YES Predicted change in Energy=-9.249374D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5141 -DE/DX = 0.0001 ! ! R2 R(1,7) 1.0923 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0923 -DE/DX = 0.0 ! ! R4 R(1,9) 1.0923 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4371 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0955 -DE/DX = 0.0 ! ! R7 R(2,6) 1.0955 -DE/DX = 0.0 ! ! R8 R(3,4) 0.964 -DE/DX = 0.0001 ! ! A1 A(2,1,7) 110.1388 -DE/DX = 0.0 ! ! A2 A(2,1,8) 110.8261 -DE/DX = 0.0 ! ! A3 A(2,1,9) 110.8261 -DE/DX = 0.0 ! ! A4 A(7,1,8) 108.2474 -DE/DX = 0.0 ! ! A5 A(7,1,9) 108.2474 -DE/DX = 0.0 ! ! A6 A(8,1,9) 108.4697 -DE/DX = 0.0 ! ! A7 A(1,2,3) 108.3825 -DE/DX = 0.0001 ! ! A8 A(1,2,5) 110.3979 -DE/DX = 0.0 ! ! A9 A(1,2,6) 110.3979 -DE/DX = 0.0 ! ! A10 A(3,2,5) 109.864 -DE/DX = 0.0 ! ! A11 A(3,2,6) 109.864 -DE/DX = 0.0 ! ! A12 A(5,2,6) 107.9334 -DE/DX = 0.0 ! ! A13 A(2,3,4) 108.4421 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(7,1,2,5) -59.6297 -DE/DX = 0.0 ! ! D3 D(7,1,2,6) 59.6297 -DE/DX = 0.0 ! ! D4 D(8,1,2,3) -60.2433 -DE/DX = 0.0 ! ! D5 D(8,1,2,5) 60.127 -DE/DX = 0.0 ! ! D6 D(8,1,2,6) 179.3864 -DE/DX = 0.0 ! ! D7 D(9,1,2,3) 60.2433 -DE/DX = 0.0 ! ! D8 D(9,1,2,5) -179.3864 -DE/DX = 0.0 ! ! D9 D(9,1,2,6) -60.127 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D11 D(5,2,3,4) 59.2979 -DE/DX = 0.0 ! ! D12 D(6,2,3,4) -59.2979 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.831934D+00 0.211457D+01 0.705343D+01 x -0.713722D+00 -0.181410D+01 -0.605118D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.427453D+00 0.108648D+01 0.362410D+01 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 0.381655D+02 0.565555D+01 0.629264D+01 aniso 0.425132D+01 0.629981D+00 0.700948D+00 xx 0.388897D+02 0.576287D+01 0.641205D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.358499D+02 0.531240D+01 0.591085D+01 zx 0.134720D+01 0.199635D+00 0.222123D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.397569D+02 0.589137D+01 0.655503D+01 ---------------------------------------------------------------------- Dipole orientation: 6 0.07782038 -0.00000000 0.00279104 6 2.52322008 0.00000000 1.48814280 8 4.59310897 0.00000000 -0.26990822 1 6.15108133 0.00000000 0.67419608 1 2.63061634 1.67412358 2.70120636 1 2.63061634 -1.67412358 2.70120636 1 -1.53563961 -0.00000000 1.29017203 1 -0.05231323 1.67491138 -1.19660548 1 -0.05231323 -1.67491138 -1.19660548 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.831934D+00 0.211457D+01 0.705343D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.831934D+00 0.211457D+01 0.705343D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.381655D+02 0.565555D+01 0.629264D+01 aniso 0.425132D+01 0.629981D+00 0.700948D+00 xx 0.407157D+02 0.603344D+01 0.671311D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.358499D+02 0.531240D+01 0.591085D+01 zx -0.253636D+00 -0.375850D-01 -0.418190D-01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.379310D+02 0.562079D+01 0.625398D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C2H6O1\ESSELMAN\19-May- 2025\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G (2d,p) Freq\\C2H6O ethanol (EtOH)\\0,1\C,0.0198918434,0.,0.0360881128\ C,0.010455887,0.,1.550120579\O,1.3713751396,0.,2.0118136395\H,1.366370 5271,0.,2.9758056663\H,-0.5110556959,0.8859080477,1.9287021065\H,-0.51 10556959,-0.8859080477,1.9287021065\H,-1.0032500188,0.,-0.3463658919\H 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ARTHROPOD AXIOM: A COMPUTER SYSTEM IS LIKE A SPIDER'S WEB. YOU CANNOT PULL ON ONE END WITHOUT MAKING THE OTHER END MOVE. -- GREG WETTSTEIN Job cpu time: 0 days 0 hours 3 minutes 36.3 seconds. Elapsed time: 0 days 0 hours 0 minutes 14.1 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Mon May 19 18:21:39 2025.