Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/262091/Gau-1073392.inp" -scrdir="/scratch/webmo-1704971/262091/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1073393. 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; ------------------------- C2H5O(-1) ethoxide (EtOH) ------------------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 C C 1 B1 O 2 B2 1 A1 H 2 B3 1 A2 3 D1 0 H 2 B4 1 A3 3 D2 0 H 1 B5 2 A4 3 D3 0 H 1 B6 2 A5 3 D4 0 H 1 B7 2 A6 3 D5 0 Variables: B1 1.54 B2 1.5 B3 1.09 B4 1.09 B5 1.09 B6 1.09 B7 1.09 A1 109.47122 A2 109.47122 A3 109.47122 A4 109.47122 A5 109.47122 A6 109.47122 D1 120. D2 -120. D3 180. D4 -60. D5 60. 6 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(1,6) 1.09 estimate D2E/DX2 ! ! R3 R(1,7) 1.09 estimate D2E/DX2 ! ! R4 R(1,8) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.5 estimate D2E/DX2 ! ! R6 R(2,4) 1.09 estimate D2E/DX2 ! ! R7 R(2,5) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,6) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,7) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,8) 109.4712 estimate D2E/DX2 ! ! A4 A(6,1,7) 109.4712 estimate D2E/DX2 ! ! A5 A(6,1,8) 109.4712 estimate D2E/DX2 ! ! A6 A(7,1,8) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,4) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,5) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,4) 109.4712 estimate D2E/DX2 ! ! A11 A(3,2,5) 109.4712 estimate D2E/DX2 ! ! A12 A(4,2,5) 109.4712 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(6,1,2,4) -60.0 estimate D2E/DX2 ! ! D3 D(6,1,2,5) 60.0 estimate D2E/DX2 ! ! D4 D(7,1,2,3) -60.0 estimate D2E/DX2 ! ! D5 D(7,1,2,4) 60.0 estimate D2E/DX2 ! ! D6 D(7,1,2,5) 180.0 estimate D2E/DX2 ! ! D7 D(8,1,2,3) 60.0 estimate D2E/DX2 ! ! D8 D(8,1,2,4) 180.0 estimate D2E/DX2 ! ! D9 D(8,1,2,5) -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= 38 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 -0.513831 0.889981 1.903333 5 1 0 -0.513831 -0.889981 1.903333 6 1 0 -1.027662 0.000000 -0.363333 7 1 0 0.513831 0.889981 -0.363333 8 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 2.163046 1.090000 2.127933 0.000000 5 H 2.163046 1.090000 2.127933 1.779963 0.000000 6 H 1.090000 2.163046 3.426188 2.488748 2.488748 7 H 1.090000 2.163046 2.716389 2.488748 3.059760 8 H 1.090000 2.163046 2.716389 3.059760 2.488748 6 7 8 6 H 0.000000 7 H 1.779963 0.000000 8 H 1.779963 1.779963 0.000000 Stoichiometry C2H5O(1-) Framework group CS[SG(C2HO),X(H4)] Deg. of freedom 11 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 1.092269 -0.505514 0.000000 2 6 0 -0.000000 0.580096 -0.000000 3 8 0 -1.351570 -0.070487 -0.000000 4 1 0 0.104521 1.200667 0.889981 5 1 0 0.104521 1.200667 -0.889981 6 1 0 2.074410 -0.032757 0.000000 7 1 0 0.987748 -1.126085 0.889981 8 1 0 0.987748 -1.126085 -0.889981 --------------------------------------------------------------------- Rotational constants (GHZ): 34.8715390 9.3578958 8.1365629 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 80 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 74 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 111 basis functions, 166 primitive gaussians, 117 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 72.1577643563 Hartrees. NAtoms= 8 NActive= 8 NUniq= 6 SFac= 1.78D+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= 8. 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 1.092269 -0.505514 0.000000 2 C 2 1.9255 1.100 -0.000000 0.580096 0.000000 3 O 3 1.7500 1.100 -1.351570 -0.070487 0.000000 4 H 4 1.4430 1.100 0.104521 1.200667 0.889981 5 H 5 1.4430 1.100 0.104521 1.200667 -0.889981 6 H 6 1.4430 1.100 2.074410 -0.032757 0.000000 7 H 7 1.4430 1.100 0.987748 -1.126085 0.889981 8 H 8 1.4430 1.100 0.987748 -1.126085 -0.889981 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 111 RedAO= T EigKep= 1.67D-04 NBF= 74 37 NBsUse= 111 1.00D-06 EigRej= -1.00D+00 NBFU= 74 37 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') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=34428108. 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= 1944075. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 599. Iteration 1 A*A^-1 deviation from orthogonality is 1.64D-15 for 753 123. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 599. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 737 105. Error on total polarization charges = 0.02384 SCF Done: E(RB3LYP) = -154.581376146 A.U. after 13 cycles NFock= 13 Conv=0.52D-08 -V/T= 2.0054 ********************************************************************** 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -18.99025 -10.16157 -10.13055 -0.83232 -0.69335 Alpha occ. eigenvalues -- -0.55741 -0.42195 -0.39101 -0.34429 -0.33181 Alpha occ. eigenvalues -- -0.28588 -0.16775 -0.16719 Alpha virt. eigenvalues -- 0.02092 0.03920 0.04672 0.05305 0.08136 Alpha virt. eigenvalues -- 0.08741 0.08959 0.13601 0.15449 0.16862 Alpha virt. eigenvalues -- 0.19768 0.20372 0.23705 0.23849 0.25139 Alpha virt. eigenvalues -- 0.25783 0.26968 0.27926 0.34243 0.41690 Alpha virt. eigenvalues -- 0.45544 0.47181 0.49090 0.53385 0.57863 Alpha virt. eigenvalues -- 0.60199 0.60744 0.65420 0.67092 0.70714 Alpha virt. eigenvalues -- 0.72708 0.74956 0.83101 0.91849 0.95516 Alpha virt. eigenvalues -- 1.01618 1.04704 1.07643 1.14118 1.15032 Alpha virt. eigenvalues -- 1.19238 1.23364 1.25897 1.28048 1.38532 Alpha virt. eigenvalues -- 1.47420 1.57690 1.58465 1.65108 1.65611 Alpha virt. eigenvalues -- 1.74565 1.77283 1.84711 1.84937 1.89622 Alpha virt. eigenvalues -- 2.03164 2.17523 2.22164 2.22464 2.24396 Alpha virt. eigenvalues -- 2.32099 2.37004 2.39985 2.44740 2.48333 Alpha virt. eigenvalues -- 2.49615 2.68394 2.70231 2.74496 2.79560 Alpha virt. eigenvalues -- 2.82165 3.15095 3.25887 3.26218 3.28722 Alpha virt. eigenvalues -- 3.36108 3.42000 3.43959 3.46667 3.50981 Alpha virt. eigenvalues -- 3.55850 3.58583 3.92687 4.24092 4.25533 Alpha virt. eigenvalues -- 4.29173 4.44572 5.12587 5.16783 5.47399 Alpha virt. eigenvalues -- 6.91126 6.91940 7.12473 7.12589 7.37660 Alpha virt. eigenvalues -- 23.91133 24.02888 50.02015 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.169766 0.151577 -0.103481 -0.072605 -0.072605 0.376200 2 C 0.151577 4.883063 0.218988 0.447703 0.447703 -0.018893 3 O -0.103481 0.218988 9.094196 -0.078849 -0.078849 0.012382 4 H -0.072605 0.447703 -0.078849 0.742361 -0.086454 -0.001401 5 H -0.072605 0.447703 -0.078849 -0.086454 0.742361 -0.001401 6 H 0.376200 -0.018893 0.012382 -0.001401 -0.001401 0.616748 7 H 0.428222 -0.048994 -0.005828 -0.014445 0.010450 -0.035392 8 H 0.428222 -0.048994 -0.005828 0.010450 -0.014445 -0.035392 7 8 1 C 0.428222 0.428222 2 C -0.048994 -0.048994 3 O -0.005828 -0.005828 4 H -0.014445 0.010450 5 H 0.010450 -0.014445 6 H -0.035392 -0.035392 7 H 0.604357 -0.036645 8 H -0.036645 0.604357 Mulliken charges: 1 1 C -0.305296 2 C -0.032153 3 O -1.052730 4 H 0.053240 5 H 0.053240 6 H 0.087149 7 H 0.098275 8 H 0.098275 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.021596 2 C 0.074327 3 O -1.052730 Electronic spatial extent (au): = 205.2693 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 6.9148 Y= 0.8206 Z= -0.0000 Tot= 6.9633 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.2612 YY= -24.2377 ZZ= -23.3657 XY= -0.2674 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.6396 YY= 3.3838 ZZ= 4.2558 XY= -0.2674 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.7024 YYY= 0.6716 ZZZ= -0.0000 XYY= 1.3952 XXY= 1.0887 XXZ= -0.0000 XZZ= 2.5372 YZZ= 0.1738 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -217.2809 YYYY= -81.9226 ZZZZ= -44.8236 XXXY= 17.3425 XXXZ= 0.0000 YYYX= 11.9569 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -47.8792 XXZZ= -42.7029 YYZZ= -19.8738 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 3.2407 N-N= 7.215776435627D+01 E-N=-5.124820476341D+02 KE= 1.537532593054D+02 Symmetry A' KE= 1.456242699048D+02 Symmetry A" KE= 8.128989400579D+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 -0.005055459 -0.000000000 0.014973331 2 6 0.064878860 0.000000000 0.001891552 3 8 -0.044584790 -0.000000000 -0.010588024 4 1 -0.006364324 0.003867566 0.002378288 5 1 -0.006364324 -0.003867566 0.002378288 6 1 -0.003756307 0.000000000 -0.006310668 7 1 0.000623173 0.000666124 -0.002361384 8 1 0.000623173 -0.000666124 -0.002361384 ------------------------------------------------------------------- Cartesian Forces: Max 0.064878860 RMS 0.016772375 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.045510014 RMS 0.009389944 Search for a local minimum. Step number 1 out of a maximum of 38 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 0.05720 0.05720 0.05720 0.05976 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22461 0.28519 0.32377 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 RFO step: Lambda=-8.26209329D-03 EMin= 2.36824211D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02457804 RMS(Int)= 0.00069990 Iteration 2 RMS(Cart)= 0.00101247 RMS(Int)= 0.00024070 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00024070 ClnCor: largest displacement from symmetrization is 5.04D-09 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 -0.00395 0.00000 -0.01348 -0.01348 2.89670 R2 2.05980 0.00570 0.00000 0.01599 0.01599 2.07579 R3 2.05980 0.00160 0.00000 0.00448 0.00448 2.06428 R4 2.05980 0.00160 0.00000 0.00448 0.00448 2.06428 R5 2.83459 -0.04551 0.00000 -0.13706 -0.13706 2.69753 R6 2.05980 0.00693 0.00000 0.01943 0.01943 2.07923 R7 2.05980 0.00693 0.00000 0.01943 0.01943 2.07923 A1 1.91063 0.00609 0.00000 0.03889 0.03861 1.94925 A2 1.91063 0.00135 0.00000 0.00671 0.00658 1.91721 A3 1.91063 0.00135 0.00000 0.00671 0.00658 1.91721 A4 1.91063 -0.00337 0.00000 -0.01734 -0.01760 1.89303 A5 1.91063 -0.00337 0.00000 -0.01734 -0.01760 1.89303 A6 1.91063 -0.00207 0.00000 -0.01765 -0.01763 1.89300 A7 1.91063 0.01096 0.00000 0.05554 0.05529 1.96593 A8 1.91063 -0.00199 0.00000 -0.01446 -0.01494 1.89570 A9 1.91063 -0.00199 0.00000 -0.01446 -0.01494 1.89570 A10 1.91063 -0.00251 0.00000 0.00520 0.00496 1.91560 A11 1.91063 -0.00251 0.00000 0.00520 0.00496 1.91560 A12 1.91063 -0.00196 0.00000 -0.03703 -0.03778 1.87285 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.04720 0.00242 0.00000 0.03153 0.03138 -1.01581 D3 1.04720 -0.00242 0.00000 -0.03153 -0.03138 1.01581 D4 -1.04720 0.00044 0.00000 0.00670 0.00677 -1.04042 D5 1.04720 0.00286 0.00000 0.03823 0.03816 1.08535 D6 3.14159 -0.00198 0.00000 -0.02483 -0.02461 3.11698 D7 1.04720 -0.00044 0.00000 -0.00670 -0.00677 1.04042 D8 3.14159 0.00198 0.00000 0.02483 0.02461 -3.11698 D9 -1.04720 -0.00286 0.00000 -0.03823 -0.03816 -1.08535 Item Value Threshold Converged? Maximum Force 0.045510 0.000450 NO RMS Force 0.009390 0.000300 NO Maximum Displacement 0.085225 0.001800 NO RMS Displacement 0.024191 0.001200 NO Predicted change in Energy=-4.267588D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001334 0.000000 0.008631 2 6 0 0.037979 0.000000 1.540996 3 8 0 1.369115 -0.000000 2.056501 4 1 0 -0.502271 0.886218 1.906197 5 1 0 -0.502271 -0.886218 1.906197 6 1 0 -1.032140 0.000000 -0.370919 7 1 0 0.508737 0.886322 -0.375468 8 1 0 0.508737 -0.886322 -0.375468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532869 0.000000 3 O 2.464122 1.427469 0.000000 4 H 2.153387 1.100283 2.076068 0.000000 5 H 2.153387 1.100283 2.076068 1.772435 0.000000 6 H 1.098463 2.191021 3.414438 2.500279 2.500279 7 H 1.092370 2.163334 2.727689 2.495622 3.061050 8 H 1.092370 2.163334 2.727689 3.061050 2.495622 6 7 8 6 H 0.000000 7 H 1.777608 0.000000 8 H 1.777608 1.772644 0.000000 Stoichiometry C2H5O(1-) Framework group CS[SG(C2HO),X(H4)] Deg. of freedom 11 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 1.062045 -0.559192 0.000000 2 6 0 0.000000 0.546135 -0.000000 3 8 0 -1.330713 0.029540 -0.000000 4 1 0 0.152846 1.180075 0.886218 5 1 0 0.152846 1.180075 -0.886218 6 1 0 2.079280 -0.144639 0.000000 7 1 0 0.944231 -1.186746 0.886322 8 1 0 0.944231 -1.186746 -0.886322 --------------------------------------------------------------------- Rotational constants (GHZ): 37.3528738 9.4503342 8.3293806 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 80 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 74 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 111 basis functions, 166 primitive gaussians, 117 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 73.1462841416 Hartrees. NAtoms= 8 NActive= 8 NUniq= 6 SFac= 1.78D+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= 8. 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 1.062045 -0.559192 0.000000 2 C 2 1.9255 1.100 0.000000 0.546135 0.000000 3 O 3 1.7500 1.100 -1.330713 0.029540 0.000000 4 H 4 1.4430 1.100 0.152846 1.180075 0.886218 5 H 5 1.4430 1.100 0.152846 1.180075 -0.886218 6 H 6 1.4430 1.100 2.079280 -0.144639 0.000000 7 H 7 1.4430 1.100 0.944231 -1.186746 0.886322 8 H 8 1.4430 1.100 0.944231 -1.186746 -0.886322 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 111 RedAO= T EigKep= 1.62D-04 NBF= 74 37 NBsUse= 111 1.00D-06 EigRej= -1.00D+00 NBFU= 74 37 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262091/Gau-1073393.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999597 0.000000 0.000000 0.028387 Ang= 3.25 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') 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=34428108. 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= 1905627. Iteration 1 A*A^-1 deviation from unit magnitude is 2.44D-15 for 73. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 624 228. Iteration 1 A^-1*A deviation from unit magnitude is 2.44D-15 for 209. Iteration 1 A^-1*A deviation from orthogonality is 1.33D-15 for 628 184. Error on total polarization charges = 0.02372 SCF Done: E(RB3LYP) = -154.587524904 A.U. after 11 cycles NFock= 11 Conv=0.49D-08 -V/T= 2.0049 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 -0.003973621 0.000000000 0.003047084 2 6 0.035264511 -0.000000000 0.008757226 3 8 -0.019402354 -0.000000000 -0.008363874 4 1 -0.006608060 0.002521295 -0.000078717 5 1 -0.006608060 -0.002521295 -0.000078717 6 1 0.000237213 0.000000000 -0.000864516 7 1 0.000545185 0.000565411 -0.001209243 8 1 0.000545185 -0.000565411 -0.001209243 ------------------------------------------------------------------- Cartesian Forces: Max 0.035264511 RMS 0.008890013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021118706 RMS 0.004491253 Search for a local minimum. Step number 2 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -6.15D-03 DEPred=-4.27D-03 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 1.84D-01 DXNew= 5.0454D-01 5.5067D-01 Trust test= 1.44D+00 RLast= 1.84D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.04995 0.05335 0.05430 0.05658 Eigenvalues --- 0.14520 0.16000 0.16000 0.16000 0.16562 Eigenvalues --- 0.21621 0.24031 0.28806 0.34685 0.34813 Eigenvalues --- 0.34813 0.34813 0.35581 RFO step: Lambda=-1.14576105D-03 EMin= 2.36824211D-03 Quartic linear search produced a step of 0.62410. Iteration 1 RMS(Cart)= 0.01977138 RMS(Int)= 0.00097993 Iteration 2 RMS(Cart)= 0.00069538 RMS(Int)= 0.00071892 Iteration 3 RMS(Cart)= 0.00000098 RMS(Int)= 0.00071891 ClnCor: largest displacement from symmetrization is 4.37D-13 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89670 0.00030 -0.00841 0.00942 0.00101 2.89771 R2 2.07579 0.00007 0.00998 -0.00847 0.00151 2.07730 R3 2.06428 0.00114 0.00279 0.00283 0.00563 2.06991 R4 2.06428 0.00114 0.00279 0.00283 0.00563 2.06991 R5 2.69753 -0.02112 -0.08554 -0.02899 -0.11453 2.58299 R6 2.07923 0.00525 0.01213 0.01369 0.02581 2.10505 R7 2.07923 0.00525 0.01213 0.01369 0.02581 2.10505 A1 1.94925 0.00098 0.02410 -0.01589 0.00801 1.95726 A2 1.91721 0.00081 0.00411 0.00414 0.00813 1.92535 A3 1.91721 0.00081 0.00411 0.00414 0.00813 1.92535 A4 1.89303 -0.00086 -0.01099 0.00264 -0.00854 1.88449 A5 1.89303 -0.00086 -0.01099 0.00264 -0.00854 1.88449 A6 1.89300 -0.00098 -0.01100 0.00277 -0.00826 1.88475 A7 1.96593 0.00076 0.03451 -0.01758 0.01691 1.98284 A8 1.89570 -0.00296 -0.00932 -0.02647 -0.03689 1.85881 A9 1.89570 -0.00296 -0.00932 -0.02647 -0.03689 1.85881 A10 1.91560 0.00277 0.00310 0.04010 0.04318 1.95877 A11 1.91560 0.00277 0.00310 0.04010 0.04318 1.95877 A12 1.87285 -0.00055 -0.02358 -0.01073 -0.03711 1.83574 D1 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.01581 0.00193 0.01959 0.02075 0.03951 -0.97630 D3 1.01581 -0.00193 -0.01959 -0.02075 -0.03951 0.97630 D4 -1.04042 0.00010 0.00423 -0.00425 0.00002 -1.04040 D5 1.08535 0.00204 0.02381 0.01650 0.03953 1.12489 D6 3.11698 -0.00183 -0.01536 -0.02499 -0.03949 3.07749 D7 1.04042 -0.00010 -0.00423 0.00425 -0.00002 1.04040 D8 -3.11698 0.00183 0.01536 0.02499 0.03949 -3.07749 D9 -1.08535 -0.00204 -0.02381 -0.01650 -0.03953 -1.12489 Item Value Threshold Converged? Maximum Force 0.021119 0.000450 NO RMS Force 0.004491 0.000300 NO Maximum Displacement 0.063946 0.001800 NO RMS Displacement 0.019938 0.001200 NO Predicted change in Energy=-2.246535D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005494 0.000000 0.020847 2 6 0 0.071818 0.000000 1.552814 3 8 0 1.346783 -0.000000 2.045532 4 1 0 -0.512146 0.884815 1.894804 5 1 0 -0.512146 -0.884815 1.894804 6 1 0 -1.029662 0.000000 -0.349050 7 1 0 0.508205 0.886088 -0.381542 8 1 0 0.508205 -0.886088 -0.381542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533401 0.000000 3 O 2.428663 1.366861 0.000000 4 H 2.136016 1.113943 2.064275 0.000000 5 H 2.136016 1.113943 2.064275 1.769630 0.000000 6 H 1.099260 2.197804 3.373649 2.466901 2.466901 7 H 1.095348 2.171939 2.716441 2.494568 3.059242 8 H 1.095348 2.171939 2.716441 3.059242 2.494568 6 7 8 6 H 0.000000 7 H 1.775174 0.000000 8 H 1.775174 1.772176 0.000000 Stoichiometry C2H5O(1-) Framework group CS[SG(C2HO),X(H4)] Deg. of freedom 11 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 1.017964 -0.613859 0.000000 2 6 0 -0.000000 0.532906 0.000000 3 8 0 -1.300060 0.110825 0.000000 4 1 0 0.237321 1.166664 0.884815 5 1 0 0.237321 1.166664 -0.884815 6 1 0 2.054476 -0.247779 0.000000 7 1 0 0.881790 -1.243217 0.886088 8 1 0 0.881790 -1.243217 -0.886088 --------------------------------------------------------------------- Rotational constants (GHZ): 38.4608985 9.6766414 8.5591467 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 80 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 74 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 111 basis functions, 166 primitive gaussians, 117 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 74.0593171527 Hartrees. NAtoms= 8 NActive= 8 NUniq= 6 SFac= 1.78D+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= 8. 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 1.017964 -0.613859 0.000000 2 C 2 1.9255 1.100 -0.000000 0.532906 0.000000 3 O 3 1.7500 1.100 -1.300060 0.110825 0.000000 4 H 4 1.4430 1.100 0.237321 1.166664 0.884815 5 H 5 1.4430 1.100 0.237321 1.166664 -0.884815 6 H 6 1.4430 1.100 2.054476 -0.247779 0.000000 7 H 7 1.4430 1.100 0.881790 -1.243217 0.886088 8 H 8 1.4430 1.100 0.881790 -1.243217 -0.886088 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 111 RedAO= T EigKep= 1.62D-04 NBF= 74 37 NBsUse= 111 1.00D-06 EigRej= -1.00D+00 NBFU= 74 37 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262091/Gau-1073393.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999595 -0.000000 0.000000 0.028443 Ang= 3.26 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') 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=34428108. 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= 1862832. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 195. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 635 204. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 205. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 781 91. Error on total polarization charges = 0.02381 SCF Done: E(RB3LYP) = -154.589424605 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0044 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 -0.002548534 -0.000000000 -0.004152631 2 6 0.003135166 -0.000000000 0.000394811 3 8 0.005281361 -0.000000000 0.002537256 4 1 -0.003405928 0.000870189 0.000557072 5 1 -0.003405928 -0.000870189 0.000557072 6 1 0.000119005 -0.000000000 0.000172516 7 1 0.000412429 -0.000200576 -0.000033048 8 1 0.000412429 0.000200576 -0.000033048 ------------------------------------------------------------------- Cartesian Forces: Max 0.005281361 RMS 0.001977557 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005856265 RMS 0.001676262 Search for a local minimum. Step number 3 out of a maximum of 38 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= -1.90D-03 DEPred=-2.25D-03 R= 8.46D-01 TightC=F SS= 1.41D+00 RLast= 1.80D-01 DXNew= 8.4853D-01 5.4006D-01 Trust test= 8.46D-01 RLast= 1.80D-01 DXMaxT set to 5.40D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.05184 0.05245 0.05345 0.05577 Eigenvalues --- 0.14979 0.16000 0.16000 0.16000 0.16461 Eigenvalues --- 0.23816 0.25327 0.30626 0.34805 0.34813 Eigenvalues --- 0.34813 0.34991 0.38696 RFO step: Lambda=-3.45536642D-04 EMin= 2.36824211D-03 Quartic linear search produced a step of -0.02145. Iteration 1 RMS(Cart)= 0.00937272 RMS(Int)= 0.00010011 Iteration 2 RMS(Cart)= 0.00008932 RMS(Int)= 0.00003873 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003873 ClnCor: largest displacement from symmetrization is 6.68D-13 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89771 0.00411 -0.00002 0.01304 0.01302 2.91073 R2 2.07730 -0.00015 -0.00003 0.00051 0.00048 2.07778 R3 2.06991 0.00003 -0.00012 0.00050 0.00038 2.07028 R4 2.06991 0.00003 -0.00012 0.00050 0.00038 2.07028 R5 2.58299 0.00586 0.00246 0.00632 0.00878 2.59177 R6 2.10505 0.00264 -0.00055 0.00906 0.00851 2.11356 R7 2.10505 0.00264 -0.00055 0.00906 0.00851 2.11356 A1 1.95726 -0.00012 -0.00017 0.00291 0.00273 1.95999 A2 1.92535 0.00000 -0.00017 0.00002 -0.00015 1.92519 A3 1.92535 0.00000 -0.00017 0.00002 -0.00015 1.92519 A4 1.88449 0.00019 0.00018 0.00099 0.00117 1.88566 A5 1.88449 0.00019 0.00018 0.00099 0.00117 1.88566 A6 1.88475 -0.00026 0.00018 -0.00521 -0.00503 1.87971 A7 1.98284 0.00163 -0.00036 0.01457 0.01417 1.99701 A8 1.85881 -0.00089 0.00079 -0.00875 -0.00803 1.85078 A9 1.85881 -0.00089 0.00079 -0.00875 -0.00803 1.85078 A10 1.95877 0.00052 -0.00093 0.01185 0.01089 1.96966 A11 1.95877 0.00052 -0.00093 0.01185 0.01089 1.96966 A12 1.83574 -0.00121 0.00080 -0.02544 -0.02478 1.81096 D1 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D2 -0.97630 0.00108 -0.00085 0.01822 0.01734 -0.95896 D3 0.97630 -0.00108 0.00085 -0.01822 -0.01734 0.95896 D4 -1.04040 0.00016 -0.00000 0.00321 0.00321 -1.03719 D5 1.12489 0.00124 -0.00085 0.02143 0.02055 1.14544 D6 3.07749 -0.00091 0.00085 -0.01501 -0.01413 3.06337 D7 1.04040 -0.00016 0.00000 -0.00321 -0.00321 1.03719 D8 -3.07749 0.00091 -0.00085 0.01501 0.01413 -3.06337 D9 -1.12489 -0.00124 0.00085 -0.02143 -0.02055 -1.14544 Item Value Threshold Converged? Maximum Force 0.005856 0.000450 NO RMS Force 0.001676 0.000300 NO Maximum Displacement 0.026017 0.001800 NO RMS Displacement 0.009382 0.001200 NO Predicted change in Energy=-1.713277D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004436 -0.000000 0.017220 2 6 0 0.081627 -0.000000 1.555575 3 8 0 1.357280 -0.000000 2.059299 4 1 0 -0.519495 0.879904 1.895199 5 1 0 -0.519495 -0.879904 1.895199 6 1 0 -1.032479 -0.000000 -0.348476 7 1 0 0.507339 0.884625 -0.388675 8 1 0 0.507339 -0.884625 -0.388675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540291 0.000000 3 O 2.449546 1.371506 0.000000 4 H 2.139051 1.118446 2.079289 0.000000 5 H 2.139051 1.118446 2.079289 1.759808 0.000000 6 H 1.099512 2.206047 3.392393 2.464033 2.464033 7 H 1.095547 2.178050 2.738163 2.504094 3.063336 8 H 1.095547 2.178050 2.738163 3.063336 2.504094 6 7 8 6 H 0.000000 7 H 1.776293 0.000000 8 H 1.776293 1.769250 0.000000 Stoichiometry C2H5O(1-) Framework group CS[SG(C2HO),X(H4)] Deg. of freedom 11 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 1.023064 -0.622477 0.000000 2 6 0 0.000000 0.528973 0.000000 3 8 0 -1.310165 0.123391 -0.000000 4 1 0 0.256243 1.170089 0.879904 5 1 0 0.256243 1.170089 -0.879904 6 1 0 2.060645 -0.258673 0.000000 7 1 0 0.884901 -1.253803 0.884625 8 1 0 0.884901 -1.253803 -0.884625 --------------------------------------------------------------------- Rotational constants (GHZ): 38.5898323 9.5323306 8.4458391 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 80 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 74 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 111 basis functions, 166 primitive gaussians, 117 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 73.7480906632 Hartrees. NAtoms= 8 NActive= 8 NUniq= 6 SFac= 1.78D+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= 8. 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 1.023064 -0.622477 0.000000 2 C 2 1.9255 1.100 -0.000000 0.528973 0.000000 3 O 3 1.7500 1.100 -1.310165 0.123391 -0.000000 4 H 4 1.4430 1.100 0.256243 1.170089 0.879904 5 H 5 1.4430 1.100 0.256243 1.170089 -0.879904 6 H 6 1.4430 1.100 2.060645 -0.258673 0.000000 7 H 7 1.4430 1.100 0.884901 -1.253803 0.884625 8 H 8 1.4430 1.100 0.884901 -1.253803 -0.884625 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 111 RedAO= T EigKep= 1.66D-04 NBF= 74 37 NBsUse= 111 1.00D-06 EigRej= -1.00D+00 NBFU= 74 37 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262091/Gau-1073393.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999995 0.000000 -0.000000 0.003211 Ang= 0.37 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') 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=34428108. 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= 1843968. Iteration 1 A*A^-1 deviation from unit magnitude is 2.78D-15 for 245. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 699 84. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 401. Iteration 1 A^-1*A deviation from orthogonality is 1.11D-15 for 562 427. Error on total polarization charges = 0.02374 SCF Done: E(RB3LYP) = -154.589594805 A.U. after 9 cycles NFock= 9 Conv=0.79D-08 -V/T= 2.0047 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 0.000141514 0.000000000 -0.001600592 2 6 -0.000043145 0.000000000 0.001020301 3 8 -0.000441707 0.000000000 -0.000597024 4 1 -0.000239927 0.000369624 0.000107740 5 1 -0.000239927 -0.000369624 0.000107740 6 1 0.000522024 -0.000000000 0.000905612 7 1 0.000150584 -0.000026090 0.000028112 8 1 0.000150584 0.000026090 0.000028112 ------------------------------------------------------------------- Cartesian Forces: Max 0.001600592 RMS 0.000488572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001052546 RMS 0.000389920 Search for a local minimum. Step number 4 out of a maximum of 38 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= -1.70D-04 DEPred=-1.71D-04 R= 9.93D-01 TightC=F SS= 1.41D+00 RLast= 5.89D-02 DXNew= 9.0827D-01 1.7684D-01 Trust test= 9.93D-01 RLast= 5.89D-02 DXMaxT set to 5.40D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.05057 0.05122 0.05317 0.05605 Eigenvalues --- 0.14891 0.16000 0.16000 0.16046 0.16542 Eigenvalues --- 0.24271 0.25569 0.30798 0.34806 0.34813 Eigenvalues --- 0.34813 0.35304 0.37979 RFO step: Lambda=-1.81646097D-05 EMin= 2.36824211D-03 Quartic linear search produced a step of -0.03242. Iteration 1 RMS(Cart)= 0.00230890 RMS(Int)= 0.00000551 Iteration 2 RMS(Cart)= 0.00000482 RMS(Int)= 0.00000166 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000166 ClnCor: largest displacement from symmetrization is 3.09D-13 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91073 0.00059 -0.00042 0.00316 0.00274 2.91347 R2 2.07778 -0.00077 -0.00002 -0.00195 -0.00197 2.07581 R3 2.07028 0.00003 -0.00001 0.00015 0.00014 2.07042 R4 2.07028 0.00003 -0.00001 0.00015 0.00014 2.07042 R5 2.59177 -0.00061 -0.00028 -0.00221 -0.00249 2.58928 R6 2.11356 0.00044 -0.00028 0.00223 0.00195 2.11551 R7 2.11356 0.00044 -0.00028 0.00223 0.00195 2.11551 A1 1.95999 -0.00105 -0.00009 -0.00628 -0.00637 1.95362 A2 1.92519 0.00015 0.00000 0.00114 0.00114 1.92633 A3 1.92519 0.00015 0.00000 0.00114 0.00114 1.92633 A4 1.88566 0.00043 -0.00004 0.00218 0.00214 1.88780 A5 1.88566 0.00043 -0.00004 0.00218 0.00214 1.88780 A6 1.87971 -0.00006 0.00016 -0.00008 0.00008 1.87979 A7 1.99701 -0.00087 -0.00046 -0.00218 -0.00264 1.99438 A8 1.85078 0.00017 0.00026 -0.00003 0.00023 1.85101 A9 1.85078 0.00017 0.00026 -0.00003 0.00023 1.85101 A10 1.96966 0.00028 -0.00035 0.00176 0.00141 1.97107 A11 1.96966 0.00028 -0.00035 0.00176 0.00141 1.97107 A12 1.81096 0.00004 0.00080 -0.00137 -0.00056 1.81039 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -0.95896 -0.00009 -0.00056 0.00078 0.00022 -0.95874 D3 0.95896 0.00009 0.00056 -0.00078 -0.00022 0.95874 D4 -1.03719 -0.00006 -0.00010 -0.00066 -0.00076 -1.03795 D5 1.14544 -0.00015 -0.00067 0.00012 -0.00054 1.14490 D6 3.06337 0.00003 0.00046 -0.00144 -0.00098 3.06238 D7 1.03719 0.00006 0.00010 0.00066 0.00076 1.03795 D8 -3.06337 -0.00003 -0.00046 0.00144 0.00098 -3.06238 D9 -1.14544 0.00015 0.00067 -0.00012 0.00054 -1.14490 Item Value Threshold Converged? Maximum Force 0.001053 0.000450 NO RMS Force 0.000390 0.000300 NO Maximum Displacement 0.008774 0.001800 NO RMS Displacement 0.002310 0.001200 NO Predicted change in Energy=-9.260284D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005917 -0.000000 0.016199 2 6 0 0.081263 -0.000000 1.556097 3 8 0 1.356389 0.000000 2.057563 4 1 0 -0.520978 0.880522 1.895541 5 1 0 -0.520978 -0.880522 1.895541 6 1 0 -1.031875 -0.000000 -0.343833 7 1 0 0.508406 0.884708 -0.390221 8 1 0 0.508406 -0.884708 -0.390221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541740 0.000000 3 O 2.447640 1.370188 0.000000 4 H 2.141229 1.119480 2.079922 0.000000 5 H 2.141229 1.119480 2.079922 1.761045 0.000000 6 H 1.098470 2.202001 3.386814 2.459904 2.459904 7 H 1.095619 2.180209 2.737413 2.506861 3.066003 8 H 1.095619 2.180209 2.737413 3.066003 2.506861 6 7 8 6 H 0.000000 7 H 1.776887 0.000000 8 H 1.776887 1.769416 0.000000 Stoichiometry C2H5O(1-) Framework group CS[SG(C2HO),X(H4)] Deg. of freedom 11 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 1.021655 -0.624587 0.000000 2 6 0 0.000000 0.530048 0.000000 3 8 0 -1.308670 0.124096 -0.000000 4 1 0 0.257748 1.171516 0.880522 5 1 0 0.257748 1.171516 -0.880522 6 1 0 2.056673 -0.256656 0.000000 7 1 0 0.883632 -1.255952 0.884708 8 1 0 0.883632 -1.255952 -0.884708 --------------------------------------------------------------------- Rotational constants (GHZ): 38.4833568 9.5472023 8.4530906 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 80 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 74 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 111 basis functions, 166 primitive gaussians, 117 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 73.7573810450 Hartrees. NAtoms= 8 NActive= 8 NUniq= 6 SFac= 1.78D+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= 8. 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 1.021655 -0.624587 0.000000 2 C 2 1.9255 1.100 0.000000 0.530048 0.000000 3 O 3 1.7500 1.100 -1.308670 0.124096 -0.000000 4 H 4 1.4430 1.100 0.257748 1.171516 0.880522 5 H 5 1.4430 1.100 0.257748 1.171516 -0.880522 6 H 6 1.4430 1.100 2.056673 -0.256656 0.000000 7 H 7 1.4430 1.100 0.883632 -1.255952 0.884708 8 H 8 1.4430 1.100 0.883632 -1.255952 -0.884708 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 111 RedAO= T EigKep= 1.67D-04 NBF= 74 37 NBsUse= 111 1.00D-06 EigRej= -1.00D+00 NBFU= 74 37 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262091/Gau-1073393.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 0.000468 Ang= 0.05 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') Keep R1 ints in memory in symmetry-blocked form, NReq=34428108. 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= 1834572. Iteration 1 A*A^-1 deviation from unit magnitude is 2.55D-15 for 465. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 777 110. Iteration 1 A^-1*A deviation from unit magnitude is 2.44D-15 for 397. Iteration 1 A^-1*A deviation from orthogonality is 1.36D-15 for 767 119. Error on total polarization charges = 0.02374 SCF Done: E(RB3LYP) = -154.589605397 A.U. after 9 cycles NFock= 9 Conv=0.26D-08 -V/T= 2.0047 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 -0.000039904 0.000000000 -0.000556763 2 6 -0.000192078 0.000000000 0.000168782 3 8 0.000060133 -0.000000000 0.000099215 4 1 0.000014154 0.000033176 -0.000091004 5 1 0.000014154 -0.000033176 -0.000091004 6 1 0.000073537 0.000000000 0.000153943 7 1 0.000035002 -0.000048233 0.000158416 8 1 0.000035002 0.000048233 0.000158416 ------------------------------------------------------------------- Cartesian Forces: Max 0.000556763 RMS 0.000143757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000181022 RMS 0.000083773 Search for a local minimum. Step number 5 out of a maximum of 38 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= -1.06D-05 DEPred=-9.26D-06 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 9.63D-03 DXNew= 9.0827D-01 2.8896D-02 Trust test= 1.14D+00 RLast= 9.63D-03 DXMaxT set to 5.40D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00237 0.05138 0.05170 0.05354 0.05601 Eigenvalues --- 0.13209 0.14851 0.16000 0.16000 0.16785 Eigenvalues --- 0.24327 0.27199 0.31456 0.34218 0.34813 Eigenvalues --- 0.34813 0.35528 0.38042 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-1.23497617D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.13623 -0.13623 Iteration 1 RMS(Cart)= 0.00064906 RMS(Int)= 0.00000054 Iteration 2 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000026 ClnCor: largest displacement from symmetrization is 1.75D-13 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91347 0.00008 0.00037 0.00007 0.00044 2.91390 R2 2.07581 -0.00010 -0.00027 -0.00012 -0.00039 2.07542 R3 2.07042 -0.00009 0.00002 -0.00031 -0.00029 2.07013 R4 2.07042 -0.00009 0.00002 -0.00031 -0.00029 2.07013 R5 2.58928 0.00011 -0.00034 0.00070 0.00036 2.58964 R6 2.11551 -0.00002 0.00027 -0.00027 0.00000 2.11551 R7 2.11551 -0.00002 0.00027 -0.00027 0.00000 2.11551 A1 1.95362 -0.00018 -0.00087 -0.00064 -0.00151 1.95211 A2 1.92633 -0.00011 0.00016 -0.00083 -0.00067 1.92566 A3 1.92633 -0.00011 0.00016 -0.00083 -0.00067 1.92566 A4 1.88780 0.00015 0.00029 0.00085 0.00114 1.88894 A5 1.88780 0.00015 0.00029 0.00085 0.00114 1.88894 A6 1.87979 0.00011 0.00001 0.00071 0.00072 1.88051 A7 1.99438 0.00006 -0.00036 0.00048 0.00012 1.99450 A8 1.85101 -0.00010 0.00003 -0.00053 -0.00050 1.85051 A9 1.85101 -0.00010 0.00003 -0.00053 -0.00050 1.85051 A10 1.97107 0.00001 0.00019 -0.00020 -0.00000 1.97107 A11 1.97107 0.00001 0.00019 -0.00020 -0.00000 1.97107 A12 1.81039 0.00010 -0.00008 0.00098 0.00090 1.81129 D1 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -0.95874 -0.00002 0.00003 -0.00033 -0.00030 -0.95904 D3 0.95874 0.00002 -0.00003 0.00033 0.00030 0.95904 D4 -1.03795 -0.00000 -0.00010 0.00008 -0.00002 -1.03797 D5 1.14490 -0.00002 -0.00007 -0.00025 -0.00032 1.14458 D6 3.06238 0.00002 -0.00013 0.00041 0.00028 3.06266 D7 1.03795 0.00000 0.00010 -0.00008 0.00002 1.03797 D8 -3.06238 -0.00002 0.00013 -0.00041 -0.00028 -3.06266 D9 -1.14490 0.00002 0.00007 0.00025 0.00032 -1.14458 Item Value Threshold Converged? Maximum Force 0.000181 0.000450 YES RMS Force 0.000084 0.000300 YES Maximum Displacement 0.002199 0.001800 NO RMS Displacement 0.000649 0.001200 YES Predicted change in Energy=-6.175012D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005935 -0.000000 0.015800 2 6 0 0.081191 -0.000000 1.555934 3 8 0 1.356402 0.000000 2.057706 4 1 0 -0.520923 0.880834 1.894795 5 1 0 -0.520923 -0.880834 1.894795 6 1 0 -1.032182 -0.000000 -0.342669 7 1 0 0.508526 0.884816 -0.389847 8 1 0 0.508526 -0.884816 -0.389847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541972 0.000000 3 O 2.448089 1.370379 0.000000 4 H 2.141044 1.119480 2.080086 0.000000 5 H 2.141044 1.119480 2.080086 1.761668 0.000000 6 H 1.098265 2.200975 3.386316 2.458353 2.458353 7 H 1.095466 2.179811 2.737208 2.505866 3.065432 8 H 1.095466 2.179811 2.737208 3.065432 2.505866 6 7 8 6 H 0.000000 7 H 1.777331 0.000000 8 H 1.777331 1.769633 0.000000 Stoichiometry C2H5O(1-) Framework group CS[SG(C2HO),X(H4)] Deg. of freedom 11 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 1.021966 -0.624652 -0.000000 2 6 0 -0.000000 0.530018 0.000000 3 8 0 -1.308846 0.123987 0.000000 4 1 0 0.257885 1.171004 0.880834 5 1 0 0.257885 1.171004 -0.880834 6 1 0 2.056185 -0.255089 -0.000000 7 1 0 0.883508 -1.255505 0.884816 8 1 0 0.883508 -1.255505 -0.884816 --------------------------------------------------------------------- Rotational constants (GHZ): 38.4829631 9.5453518 8.4520429 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 80 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 74 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 111 basis functions, 166 primitive gaussians, 117 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 73.7541484908 Hartrees. NAtoms= 8 NActive= 8 NUniq= 6 SFac= 1.78D+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= 8. 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 1.021966 -0.624652 -0.000000 2 C 2 1.9255 1.100 -0.000000 0.530018 0.000000 3 O 3 1.7500 1.100 -1.308846 0.123987 0.000000 4 H 4 1.4430 1.100 0.257885 1.171004 0.880834 5 H 5 1.4430 1.100 0.257885 1.171004 -0.880834 6 H 6 1.4430 1.100 2.056185 -0.255089 -0.000000 7 H 7 1.4430 1.100 0.883508 -1.255505 0.884816 8 H 8 1.4430 1.100 0.883508 -1.255505 -0.884816 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 111 RedAO= T EigKep= 1.67D-04 NBF= 74 37 NBsUse= 111 1.00D-06 EigRej= -1.00D+00 NBFU= 74 37 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262091/Gau-1073393.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000071 Ang= -0.01 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') Keep R1 ints in memory in symmetry-blocked form, NReq=34428108. 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= 1834572. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 186. Iteration 1 A*A^-1 deviation from orthogonality is 1.47D-15 for 729 99. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 186. Iteration 1 A^-1*A deviation from orthogonality is 1.11D-15 for 595 173. Error on total polarization charges = 0.02375 SCF Done: E(RB3LYP) = -154.589605951 A.U. after 7 cycles NFock= 7 Conv=0.25D-08 -V/T= 2.0047 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 0.000014734 0.000000000 -0.000151086 2 6 -0.000037755 0.000000000 0.000087490 3 8 -0.000073826 0.000000000 0.000055390 4 1 0.000002350 -0.000027977 -0.000034055 5 1 0.000002350 0.000027977 -0.000034055 6 1 0.000028274 -0.000000000 -0.000017215 7 1 0.000031937 -0.000007884 0.000046765 8 1 0.000031937 0.000007884 0.000046765 ------------------------------------------------------------------- Cartesian Forces: Max 0.000151086 RMS 0.000046625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000069637 RMS 0.000025081 Search for a local minimum. Step number 6 out of a maximum of 38 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 6 DE= -5.55D-07 DEPred=-6.18D-07 R= 8.98D-01 Trust test= 8.98D-01 RLast= 2.96D-03 DXMaxT set to 5.40D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00237 0.05140 0.05169 0.05366 0.05610 Eigenvalues --- 0.11082 0.14916 0.16000 0.16000 0.16719 Eigenvalues --- 0.25218 0.27236 0.30517 0.34657 0.34813 Eigenvalues --- 0.34813 0.36142 0.38919 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-9.22695400D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.23203 -0.23784 0.00581 Iteration 1 RMS(Cart)= 0.00013668 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000005 ClnCor: largest displacement from symmetrization is 3.38D-13 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91390 0.00007 0.00009 0.00027 0.00035 2.91426 R2 2.07542 0.00000 -0.00008 0.00003 -0.00004 2.07538 R3 2.07013 -0.00002 -0.00007 -0.00001 -0.00008 2.07005 R4 2.07013 -0.00002 -0.00007 -0.00001 -0.00008 2.07005 R5 2.58964 -0.00003 0.00010 -0.00018 -0.00008 2.58956 R6 2.11551 -0.00005 -0.00001 -0.00012 -0.00013 2.11538 R7 2.11551 -0.00005 -0.00001 -0.00012 -0.00013 2.11538 A1 1.95211 -0.00001 -0.00031 0.00005 -0.00026 1.95185 A2 1.92566 -0.00003 -0.00016 -0.00006 -0.00022 1.92544 A3 1.92566 -0.00003 -0.00016 -0.00006 -0.00022 1.92544 A4 1.88894 0.00002 0.00025 0.00000 0.00025 1.88919 A5 1.88894 0.00002 0.00025 0.00000 0.00025 1.88919 A6 1.88051 0.00003 0.00017 0.00007 0.00023 1.88074 A7 1.99450 0.00005 0.00004 0.00014 0.00018 1.99468 A8 1.85051 -0.00001 -0.00012 0.00005 -0.00007 1.85045 A9 1.85051 -0.00001 -0.00012 0.00005 -0.00007 1.85045 A10 1.97107 -0.00002 -0.00001 -0.00009 -0.00010 1.97096 A11 1.97107 -0.00002 -0.00001 -0.00009 -0.00010 1.97096 A12 1.81129 0.00001 0.00021 -0.00006 0.00016 1.81145 D1 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D2 -0.95904 -0.00000 -0.00007 0.00001 -0.00006 -0.95910 D3 0.95904 0.00000 0.00007 -0.00001 0.00006 0.95910 D4 -1.03797 0.00000 -0.00000 -0.00000 -0.00000 -1.03798 D5 1.14458 -0.00000 -0.00007 0.00001 -0.00006 1.14451 D6 3.06266 0.00000 0.00007 -0.00001 0.00006 3.06272 D7 1.03797 -0.00000 0.00000 0.00000 0.00000 1.03798 D8 -3.06266 -0.00000 -0.00007 0.00001 -0.00006 -3.06272 D9 -1.14458 0.00000 0.00007 -0.00001 0.00006 -1.14451 Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.000360 0.001800 YES RMS Displacement 0.000137 0.001200 YES Predicted change in Energy=-4.613132D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.542 -DE/DX = 0.0001 ! ! R2 R(1,6) 1.0983 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0955 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0955 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3704 -DE/DX = 0.0 ! ! R6 R(2,4) 1.1195 -DE/DX = 0.0 ! ! R7 R(2,5) 1.1195 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.8476 -DE/DX = 0.0 ! ! A2 A(2,1,7) 110.3322 -DE/DX = 0.0 ! ! A3 A(2,1,8) 110.3322 -DE/DX = 0.0 ! ! A4 A(6,1,7) 108.2282 -DE/DX = 0.0 ! ! A5 A(6,1,8) 108.2282 -DE/DX = 0.0 ! ! A6 A(7,1,8) 107.7451 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.2762 -DE/DX = 0.0 ! ! A8 A(1,2,4) 106.0266 -DE/DX = 0.0 ! ! A9 A(1,2,5) 106.0266 -DE/DX = 0.0 ! ! A10 A(3,2,4) 112.9337 -DE/DX = 0.0 ! ! A11 A(3,2,5) 112.9337 -DE/DX = 0.0 ! ! A12 A(4,2,5) 103.7794 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -54.9491 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 54.9491 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -59.4715 -DE/DX = 0.0 ! ! D5 D(7,1,2,4) 65.5794 -DE/DX = 0.0 ! ! D6 D(7,1,2,5) 175.4775 -DE/DX = 0.0 ! ! D7 D(8,1,2,3) 59.4715 -DE/DX = 0.0 ! ! D8 D(8,1,2,4) -175.4775 -DE/DX = 0.0 ! ! D9 D(8,1,2,5) -65.5794 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005935 -0.000000 0.015800 2 6 0 0.081191 -0.000000 1.555934 3 8 0 1.356402 0.000000 2.057706 4 1 0 -0.520923 0.880834 1.894795 5 1 0 -0.520923 -0.880834 1.894795 6 1 0 -1.032182 -0.000000 -0.342669 7 1 0 0.508526 0.884816 -0.389847 8 1 0 0.508526 -0.884816 -0.389847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541972 0.000000 3 O 2.448089 1.370379 0.000000 4 H 2.141044 1.119480 2.080086 0.000000 5 H 2.141044 1.119480 2.080086 1.761668 0.000000 6 H 1.098265 2.200975 3.386316 2.458353 2.458353 7 H 1.095466 2.179811 2.737208 2.505866 3.065432 8 H 1.095466 2.179811 2.737208 3.065432 2.505866 6 7 8 6 H 0.000000 7 H 1.777331 0.000000 8 H 1.777331 1.769633 0.000000 Stoichiometry C2H5O(1-) Framework group CS[SG(C2HO),X(H4)] Deg. of freedom 11 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 1.021966 -0.624652 0.000000 2 6 0 -0.000000 0.530018 -0.000000 3 8 0 -1.308846 0.123987 -0.000000 4 1 0 0.257885 1.171004 0.880834 5 1 0 0.257885 1.171004 -0.880834 6 1 0 2.056185 -0.255089 0.000000 7 1 0 0.883508 -1.255505 0.884816 8 1 0 0.883508 -1.255505 -0.884816 --------------------------------------------------------------------- Rotational constants (GHZ): 38.4829631 9.5453518 8.4520429 ********************************************************************** 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -18.98868 -10.16193 -10.12773 -0.87519 -0.68971 Alpha occ. eigenvalues -- -0.54595 -0.41499 -0.39109 -0.34439 -0.32549 Alpha occ. eigenvalues -- -0.30973 -0.16982 -0.16751 Alpha virt. eigenvalues -- 0.02059 0.03819 0.04790 0.05195 0.08203 Alpha virt. eigenvalues -- 0.08684 0.08939 0.13598 0.15880 0.17037 Alpha virt. eigenvalues -- 0.19741 0.20155 0.23411 0.24861 0.25475 Alpha virt. eigenvalues -- 0.26639 0.28656 0.30056 0.34916 0.42005 Alpha virt. eigenvalues -- 0.45687 0.47939 0.49000 0.54908 0.59857 Alpha virt. eigenvalues -- 0.60794 0.61116 0.64352 0.67410 0.70678 Alpha virt. eigenvalues -- 0.72266 0.75730 0.83385 0.91746 0.96459 Alpha virt. eigenvalues -- 0.99849 1.04450 1.05438 1.14342 1.15307 Alpha virt. eigenvalues -- 1.18918 1.24604 1.24917 1.29206 1.40072 Alpha virt. eigenvalues -- 1.48113 1.60134 1.61202 1.64987 1.65564 Alpha virt. eigenvalues -- 1.74861 1.79188 1.84005 1.88449 1.91394 Alpha virt. eigenvalues -- 2.04454 2.15467 2.21940 2.23469 2.27423 Alpha virt. eigenvalues -- 2.34664 2.39983 2.40080 2.48662 2.49744 Alpha virt. eigenvalues -- 2.53814 2.68691 2.70712 2.78567 2.79244 Alpha virt. eigenvalues -- 2.81195 3.17712 3.25118 3.28875 3.29681 Alpha virt. eigenvalues -- 3.35406 3.40011 3.44644 3.50111 3.53513 Alpha virt. eigenvalues -- 3.55523 3.59087 3.93583 4.18809 4.24323 Alpha virt. eigenvalues -- 4.25295 4.43419 5.13225 5.17724 5.76104 Alpha virt. eigenvalues -- 6.92675 6.93116 7.16623 7.17178 7.34780 Alpha virt. eigenvalues -- 23.93291 24.04117 50.02571 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.333695 0.029196 -0.098372 -0.102180 -0.102180 0.367618 2 C 0.029196 4.969387 0.208811 0.472541 0.472541 -0.003322 3 O -0.098372 0.208811 9.070715 -0.101624 -0.101624 0.009886 4 H -0.102180 0.472541 -0.101624 0.831961 -0.115472 -0.001047 5 H -0.102180 0.472541 -0.101624 -0.115472 0.831961 -0.001047 6 H 0.367618 -0.003322 0.009886 -0.001047 -0.001047 0.616207 7 H 0.423187 -0.048417 -0.001082 -0.018416 0.012860 -0.035994 8 H 0.423187 -0.048417 -0.001082 0.012860 -0.018416 -0.035994 7 8 1 C 0.423187 0.423187 2 C -0.048417 -0.048417 3 O -0.001082 -0.001082 4 H -0.018416 0.012860 5 H 0.012860 -0.018416 6 H -0.035994 -0.035994 7 H 0.616662 -0.041629 8 H -0.041629 0.616662 Mulliken charges: 1 1 C -0.274152 2 C -0.052320 3 O -0.985630 4 H 0.021376 5 H 0.021376 6 H 0.083693 7 H 0.092829 8 H 0.092829 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004802 2 C -0.009568 3 O -0.985630 Electronic spatial extent (au): = 201.1174 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 6.0518 Y= -0.3677 Z= -0.0000 Tot= 6.0630 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.0512 YY= -24.8384 ZZ= -23.7163 XY= 0.9123 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.5159 YY= 2.6969 ZZ= 3.8190 XY= 0.9123 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 14.8177 YYY= -0.6495 ZZZ= -0.0000 XYY= 0.2248 XXY= -0.7045 XXZ= 0.0000 XZZ= 1.2627 YZZ= -0.7897 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -196.6218 YYYY= -91.1680 ZZZZ= -46.2228 XXXY= 25.7221 XXXZ= -0.0000 YYYX= 20.0618 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -47.8709 XXZZ= -40.0584 YYZZ= -22.1589 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 5.9428 N-N= 7.375414849084D+01 E-N=-5.157229596617D+02 KE= 1.538702325278D+02 Symmetry A' KE= 1.457851376745D+02 Symmetry A" KE= 8.085094853296D+00 B after Tr= -0.019711 0.000000 -0.015008 Rot= 0.999992 -0.000000 -0.004029 -0.000000 Ang= -0.46 deg. Final structure in terms of initial Z-matrix: C C,1,B1 O,2,B2,1,A1 H,2,B3,1,A2,3,D1,0 H,2,B4,1,A3,3,D2,0 H,1,B5,2,A4,3,D3,0 H,1,B6,2,A5,3,D4,0 H,1,B7,2,A6,3,D5,0 Variables: B1=1.54197155 B2=1.37037896 B3=1.11948042 B4=1.11948042 B5=1.09826509 B6=1.09546639 B7=1.09546639 A1=114.27616113 A2=106.02661801 A3=106.02661801 A4=111.84759584 A5=110.33223134 A6=110.33223134 D1=125.05093778 D2=-125.05093778 D3=180. D4=-59.47152686 D5=59.47152686 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C2H5O1(1-)\ESSELMAN\19- May-2025\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=ethanol) \\C2H5O(-1) ethoxide (EtOH)\\-1,1\C,0.0059349908,0.,0.0157999694\C,0.0 81191012,0.,1.5559339868\O,1.3564020728,0.,2.0577060957\H,-0.520922874 8,0.8808341524,1.8947945269\H,-0.5209228748,-0.8808341524,1.8947945269 \H,-1.0321816209,0.,-0.3426691375\H,0.5085255009,0.8848164886,-0.38984 66508\H,0.5085255009,-0.8848164886,-0.3898466508\\Version=ES64L-G16Rev C.01\State=1-A'\HF=-154.589606\RMSD=2.485e-09\RMSF=4.662e-05\Dipole=-1 .7673421,0.,-1.6020122\Quadrupole=-1.5031386,2.8393632,-1.3362245,0.,- 3.4902732,0.\PG=CS [SG(C2H1O1),X(H4)]\\@ The archive entry for this job was punched. WE STILL HAVE JUDGEMENT HERE, THAT WE TEACH BUT BLOODY INSTRUCTIONS, WHICH, BEING TAUGHT, RETURN TO PLAGUE THE INVENTOR. MACBETH ACT I, SCENE VII Job cpu time: 0 days 0 hours 5 minutes 29.4 seconds. Elapsed time: 0 days 0 hours 0 minutes 23.2 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Mon May 19 18:19:56 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-1704971/262091/Gau-1073393.chk" ------------------------- C2H5O(-1) ethoxide (EtOH) ------------------------- Charge = -1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0059349908,0.,0.0157999694 C,0,0.081191012,0.,1.5559339868 O,0,1.3564020728,0.,2.0577060957 H,0,-0.5209228748,0.8808341524,1.8947945269 H,0,-0.5209228748,-0.8808341524,1.8947945269 H,0,-1.0321816209,0.,-0.3426691375 H,0,0.5085255009,0.8848164886,-0.3898466508 H,0,0.5085255009,-0.8848164886,-0.3898466508 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.542 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.0983 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0955 calculate D2E/DX2 analytically ! ! R4 R(1,8) 1.0955 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3704 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.1195 calculate D2E/DX2 analytically ! ! R7 R(2,5) 1.1195 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 111.8476 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 110.3322 calculate D2E/DX2 analytically ! ! A3 A(2,1,8) 110.3322 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 108.2282 calculate D2E/DX2 analytically ! ! A5 A(6,1,8) 108.2282 calculate D2E/DX2 analytically ! ! A6 A(7,1,8) 107.7451 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 114.2762 calculate D2E/DX2 analytically ! ! A8 A(1,2,4) 106.0266 calculate D2E/DX2 analytically ! ! A9 A(1,2,5) 106.0266 calculate D2E/DX2 analytically ! ! A10 A(3,2,4) 112.9337 calculate D2E/DX2 analytically ! ! A11 A(3,2,5) 112.9337 calculate D2E/DX2 analytically ! ! A12 A(4,2,5) 103.7794 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,4) -54.9491 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,5) 54.9491 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) -59.4715 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,4) 65.5794 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,5) 175.4775 calculate D2E/DX2 analytically ! ! D7 D(8,1,2,3) 59.4715 calculate D2E/DX2 analytically ! ! D8 D(8,1,2,4) -175.4775 calculate D2E/DX2 analytically ! ! D9 D(8,1,2,5) -65.5794 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 0.005935 -0.000000 0.015800 2 6 0 0.081191 0.000000 1.555934 3 8 0 1.356402 -0.000000 2.057706 4 1 0 -0.520923 0.880834 1.894795 5 1 0 -0.520923 -0.880834 1.894795 6 1 0 -1.032182 0.000000 -0.342669 7 1 0 0.508526 0.884816 -0.389847 8 1 0 0.508526 -0.884816 -0.389847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541972 0.000000 3 O 2.448089 1.370379 0.000000 4 H 2.141044 1.119480 2.080086 0.000000 5 H 2.141044 1.119480 2.080086 1.761668 0.000000 6 H 1.098265 2.200975 3.386316 2.458353 2.458353 7 H 1.095466 2.179811 2.737208 2.505866 3.065432 8 H 1.095466 2.179811 2.737208 3.065432 2.505866 6 7 8 6 H 0.000000 7 H 1.777331 0.000000 8 H 1.777331 1.769633 0.000000 Stoichiometry C2H5O(1-) Framework group CS[SG(C2HO),X(H4)] Deg. of freedom 11 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 1.021966 -0.624652 0.000000 2 6 0 -0.000000 0.530018 0.000000 3 8 0 -1.308846 0.123987 0.000000 4 1 0 0.257885 1.171004 0.880834 5 1 0 0.257885 1.171004 -0.880834 6 1 0 2.056185 -0.255089 0.000000 7 1 0 0.883508 -1.255505 0.884816 8 1 0 0.883508 -1.255505 -0.884816 --------------------------------------------------------------------- Rotational constants (GHZ): 38.4829631 9.5453518 8.4520429 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 80 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 74 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 111 basis functions, 166 primitive gaussians, 117 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 73.7541484908 Hartrees. NAtoms= 8 NActive= 8 NUniq= 6 SFac= 1.78D+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= 8. 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 1.021966 -0.624652 -0.000000 2 C 2 1.9255 1.100 -0.000000 0.530018 -0.000000 3 O 3 1.7500 1.100 -1.308846 0.123987 0.000000 4 H 4 1.4430 1.100 0.257885 1.171004 0.880834 5 H 5 1.4430 1.100 0.257885 1.171004 -0.880834 6 H 6 1.4430 1.100 2.056185 -0.255089 -0.000000 7 H 7 1.4430 1.100 0.883508 -1.255505 0.884816 8 H 8 1.4430 1.100 0.883508 -1.255505 -0.884816 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 111 RedAO= T EigKep= 1.67D-04 NBF= 74 37 NBsUse= 111 1.00D-06 EigRej= -1.00D+00 NBFU= 74 37 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262091/Gau-1073393.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') Keep R1 ints in memory in symmetry-blocked form, NReq=34428108. 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= 1834572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 400. Iteration 1 A*A^-1 deviation from orthogonality is 1.33D-15 for 690 65. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 400. Iteration 1 A^-1*A deviation from orthogonality is 1.24D-15 for 751 94. Error on total polarization charges = 0.02375 SCF Done: E(RB3LYP) = -154.589605951 A.U. after 1 cycles NFock= 1 Conv=0.24D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 111 NBasis= 111 NAE= 13 NBE= 13 NFC= 0 NFV= 0 NROrb= 111 NOA= 13 NOB= 13 NVA= 98 NVB= 98 **** Warning!!: The largest alpha MO coefficient is 0.33790512D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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=11111111 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=34379725. There are 21 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 21. 21 vectors produced by pass 0 Test12= 6.07D-15 4.76D-09 XBig12= 3.57D+01 2.92D+00. AX will form 21 AO Fock derivatives at one time. 21 vectors produced by pass 1 Test12= 6.07D-15 4.76D-09 XBig12= 5.51D+00 6.61D-01. 21 vectors produced by pass 2 Test12= 6.07D-15 4.76D-09 XBig12= 4.62D-02 6.68D-02. 21 vectors produced by pass 3 Test12= 6.07D-15 4.76D-09 XBig12= 1.71D-04 2.95D-03. 21 vectors produced by pass 4 Test12= 6.07D-15 4.76D-09 XBig12= 4.35D-07 1.97D-04. 16 vectors produced by pass 5 Test12= 6.07D-15 4.76D-09 XBig12= 8.72D-10 5.83D-06. 7 vectors produced by pass 6 Test12= 6.07D-15 4.76D-09 XBig12= 1.04D-12 1.98D-07. 2 vectors produced by pass 7 Test12= 6.07D-15 4.76D-09 XBig12= 1.67D-15 1.38D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 130 with 21 vectors. Isotropic polarizability for W= 0.000000 54.15 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -18.98868 -10.16193 -10.12773 -0.87519 -0.68971 Alpha occ. eigenvalues -- -0.54595 -0.41499 -0.39109 -0.34439 -0.32549 Alpha occ. eigenvalues -- -0.30973 -0.16982 -0.16751 Alpha virt. eigenvalues -- 0.02059 0.03819 0.04790 0.05195 0.08203 Alpha virt. eigenvalues -- 0.08684 0.08939 0.13598 0.15880 0.17037 Alpha virt. eigenvalues -- 0.19741 0.20155 0.23411 0.24861 0.25475 Alpha virt. eigenvalues -- 0.26639 0.28656 0.30056 0.34916 0.42005 Alpha virt. eigenvalues -- 0.45687 0.47939 0.49000 0.54908 0.59857 Alpha virt. eigenvalues -- 0.60794 0.61116 0.64352 0.67410 0.70678 Alpha virt. eigenvalues -- 0.72266 0.75730 0.83385 0.91746 0.96459 Alpha virt. eigenvalues -- 0.99849 1.04450 1.05438 1.14342 1.15307 Alpha virt. eigenvalues -- 1.18918 1.24604 1.24917 1.29206 1.40072 Alpha virt. eigenvalues -- 1.48113 1.60134 1.61202 1.64987 1.65564 Alpha virt. eigenvalues -- 1.74861 1.79188 1.84005 1.88449 1.91394 Alpha virt. eigenvalues -- 2.04454 2.15467 2.21940 2.23469 2.27423 Alpha virt. eigenvalues -- 2.34664 2.39983 2.40080 2.48662 2.49744 Alpha virt. eigenvalues -- 2.53814 2.68691 2.70712 2.78567 2.79244 Alpha virt. eigenvalues -- 2.81195 3.17712 3.25118 3.28875 3.29681 Alpha virt. eigenvalues -- 3.35406 3.40011 3.44644 3.50111 3.53513 Alpha virt. eigenvalues -- 3.55523 3.59087 3.93583 4.18809 4.24323 Alpha virt. eigenvalues -- 4.25295 4.43419 5.13225 5.17724 5.76104 Alpha virt. eigenvalues -- 6.92675 6.93116 7.16623 7.17178 7.34780 Alpha virt. eigenvalues -- 23.93291 24.04118 50.02571 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.333695 0.029195 -0.098372 -0.102180 -0.102180 0.367618 2 C 0.029195 4.969387 0.208811 0.472541 0.472541 -0.003322 3 O -0.098372 0.208811 9.070715 -0.101624 -0.101624 0.009886 4 H -0.102180 0.472541 -0.101624 0.831961 -0.115472 -0.001047 5 H -0.102180 0.472541 -0.101624 -0.115472 0.831961 -0.001047 6 H 0.367618 -0.003322 0.009886 -0.001047 -0.001047 0.616207 7 H 0.423187 -0.048417 -0.001082 -0.018416 0.012860 -0.035994 8 H 0.423187 -0.048417 -0.001082 0.012860 -0.018416 -0.035994 7 8 1 C 0.423187 0.423187 2 C -0.048417 -0.048417 3 O -0.001082 -0.001082 4 H -0.018416 0.012860 5 H 0.012860 -0.018416 6 H -0.035994 -0.035994 7 H 0.616662 -0.041629 8 H -0.041629 0.616662 Mulliken charges: 1 1 C -0.274152 2 C -0.052320 3 O -0.985630 4 H 0.021376 5 H 0.021376 6 H 0.083693 7 H 0.092829 8 H 0.092829 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004802 2 C -0.009568 3 O -0.985630 APT charges: 1 1 C 0.040554 2 C 1.050361 3 O -1.349953 4 H -0.266958 5 H -0.266958 6 H -0.088443 7 H -0.059301 8 H -0.059301 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.166492 2 C 0.516444 3 O -1.349953 Electronic spatial extent (au): = 201.1174 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 6.0518 Y= -0.3677 Z= 0.0000 Tot= 6.0630 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.0513 YY= -24.8384 ZZ= -23.7163 XY= 0.9123 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.5159 YY= 2.6969 ZZ= 3.8190 XY= 0.9123 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 14.8177 YYY= -0.6495 ZZZ= 0.0000 XYY= 0.2248 XXY= -0.7045 XXZ= 0.0000 XZZ= 1.2627 YZZ= -0.7897 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -196.6219 YYYY= -91.1680 ZZZZ= -46.2228 XXXY= 25.7221 XXXZ= 0.0000 YYYX= 20.0618 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -47.8709 XXZZ= -40.0584 YYZZ= -22.1589 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 5.9428 N-N= 7.375414849084D+01 E-N=-5.157229566678D+02 KE= 1.538702315751D+02 Symmetry A' KE= 1.457851370333D+02 Symmetry A" KE= 8.085094541756D+00 Exact polarizability: 59.837 1.170 54.198 0.000 0.000 48.414 Approx polarizability: 57.990 2.437 52.154 -0.000 0.000 48.935 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 --- -36.6136 -9.3552 0.0008 0.0009 0.0009 16.2246 Low frequencies --- 290.5067 431.9236 790.3748 Diagonal vibrational polarizability: 14.1731955 4.0478425 2.8369530 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 -- 290.1814 431.8430 790.3741 Red. masses -- 1.1314 2.8583 1.0918 Frc consts -- 0.0561 0.3141 0.4018 IR Inten -- 2.5831 18.1941 0.3616 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.21 0.04 -0.00 -0.00 -0.00 0.05 2 6 0.00 -0.00 -0.07 0.06 0.18 0.00 -0.00 -0.00 0.07 3 8 -0.00 0.00 0.07 0.18 -0.18 -0.00 0.00 0.00 -0.02 4 1 0.05 0.10 -0.16 -0.02 0.20 0.01 -0.11 0.41 -0.21 5 1 -0.05 -0.10 -0.16 -0.02 0.20 -0.01 0.11 -0.41 -0.21 6 1 0.00 -0.00 0.59 -0.03 -0.44 0.00 -0.00 0.00 -0.19 7 1 -0.41 -0.25 -0.24 -0.53 0.10 -0.01 0.26 -0.39 -0.19 8 1 0.41 0.25 -0.24 -0.53 0.10 0.01 -0.26 0.39 -0.19 4 5 6 A' A' A' Frequencies -- 853.8127 1029.6766 1125.3388 Red. masses -- 2.1521 3.1912 3.1273 Frc consts -- 0.9244 1.9935 2.3334 IR Inten -- 26.4281 215.5502 230.9997 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 -0.10 0.00 0.01 0.22 0.00 -0.10 -0.11 -0.00 2 6 -0.03 0.17 0.00 0.27 -0.18 -0.00 0.25 0.21 -0.00 3 8 -0.12 -0.02 -0.00 -0.18 -0.02 -0.00 -0.19 -0.11 0.00 4 1 -0.20 0.17 0.00 0.12 -0.19 -0.01 0.28 0.13 -0.03 5 1 -0.20 0.17 -0.00 0.12 -0.19 0.01 0.28 0.13 0.03 6 1 0.43 -0.72 -0.00 0.20 -0.36 -0.00 -0.27 0.43 0.00 7 1 -0.14 -0.07 -0.04 -0.45 0.27 -0.04 0.41 -0.11 0.07 8 1 -0.14 -0.07 0.04 -0.45 0.27 0.04 0.41 -0.11 -0.07 7 8 9 A" A" A' Frequencies -- 1160.5450 1280.0544 1362.3013 Red. masses -- 1.6211 1.0954 1.2543 Frc consts -- 1.2864 1.0575 1.3715 IR Inten -- 1.5282 3.8061 17.3808 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.12 -0.00 0.00 0.08 0.10 -0.11 0.00 2 6 0.00 -0.00 0.19 0.00 0.00 -0.02 -0.01 0.03 -0.00 3 8 -0.00 -0.00 -0.06 0.00 0.00 -0.03 -0.01 -0.01 0.00 4 1 0.36 0.38 -0.19 0.63 -0.19 -0.02 0.05 -0.04 0.03 5 1 -0.36 -0.38 -0.19 -0.63 0.19 -0.02 0.05 -0.04 -0.03 6 1 -0.00 0.00 0.21 0.00 -0.00 -0.09 -0.16 0.56 0.00 7 1 -0.18 0.32 0.10 0.11 -0.20 -0.05 -0.44 0.30 0.18 8 1 0.18 -0.32 0.10 -0.11 0.20 -0.05 -0.44 0.30 -0.18 10 11 12 A' A" A' Frequencies -- 1374.9822 1463.9184 1469.9130 Red. masses -- 1.2210 1.0452 1.0530 Frc consts -- 1.3600 1.3197 1.3405 IR Inten -- 75.9014 6.1885 15.7690 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.04 0.00 -0.00 -0.00 -0.05 0.04 0.02 -0.00 2 6 -0.11 0.05 -0.00 -0.00 -0.00 -0.02 -0.00 -0.05 -0.00 3 8 -0.01 -0.03 0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.00 4 1 0.64 -0.24 0.02 0.00 -0.03 0.00 0.11 0.37 -0.29 5 1 0.64 -0.24 -0.02 -0.00 0.03 0.00 0.11 0.37 0.29 6 1 0.08 -0.11 -0.00 0.00 -0.00 0.72 -0.07 0.25 0.00 7 1 -0.05 -0.05 -0.06 0.48 0.02 0.06 -0.21 -0.33 -0.28 8 1 -0.05 -0.05 0.06 -0.48 -0.02 0.06 -0.21 -0.33 0.28 13 14 15 A' A" A' Frequencies -- 1493.9541 2679.2957 2716.5814 Red. masses -- 1.0808 1.0985 1.0476 Frc consts -- 1.4212 4.6463 4.5551 IR Inten -- 7.4682 407.3789 549.7129 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 2 6 -0.03 -0.06 0.00 -0.00 -0.00 -0.09 -0.01 -0.06 0.00 3 8 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 4 1 0.19 0.35 -0.31 0.13 0.42 0.55 0.13 0.38 0.58 5 1 0.19 0.35 0.31 -0.13 -0.42 0.55 0.13 0.38 -0.58 6 1 0.06 -0.23 -0.00 0.00 0.00 0.00 -0.03 -0.02 0.00 7 1 0.15 0.34 0.27 0.00 0.02 -0.02 0.00 0.00 -0.00 8 1 0.15 0.34 -0.27 -0.00 -0.02 -0.02 0.00 0.00 0.00 16 17 18 A' A' A" Frequencies -- 2975.8167 3033.5824 3048.3621 Red. masses -- 1.0368 1.0958 1.1021 Frc consts -- 5.4098 5.9416 6.0340 IR Inten -- 89.3365 117.9671 102.8702 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.02 -0.00 -0.06 -0.07 -0.00 0.00 0.00 -0.09 2 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 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 0.02 0.00 0.01 0.01 0.00 0.01 0.02 5 1 0.00 0.01 -0.02 0.00 0.01 -0.01 -0.00 -0.01 0.02 6 1 0.71 0.27 -0.00 0.60 0.21 0.00 -0.00 -0.00 -0.02 7 1 -0.07 -0.26 0.38 0.06 0.29 -0.45 -0.10 -0.41 0.56 8 1 -0.07 -0.26 -0.38 0.06 0.29 0.45 0.10 0.41 0.56 ------------------- - 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 Molecular mass: 45.03404 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 46.897148 189.070162 213.527218 X 0.944302 0.329081 0.000000 Y -0.329081 0.944302 0.000000 Z 0.000000 -0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.84689 0.45810 0.40563 Rotational constants (GHZ): 38.48296 9.54535 8.45204 Zero-point vibrational energy 170949.6 (Joules/Mol) 40.85792 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 417.51 621.33 1137.17 1228.45 1481.47 (Kelvin) 1619.11 1669.77 1841.71 1960.05 1978.29 2106.25 2114.88 2149.47 3854.91 3908.55 4281.54 4364.65 4385.91 Zero-point correction= 0.065111 (Hartree/Particle) Thermal correction to Energy= 0.068922 Thermal correction to Enthalpy= 0.069866 Thermal correction to Gibbs Free Energy= 0.040165 Sum of electronic and zero-point Energies= -154.524495 Sum of electronic and thermal Energies= -154.520684 Sum of electronic and thermal Enthalpies= -154.519740 Sum of electronic and thermal Free Energies= -154.549441 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 43.249 11.765 62.511 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.340 Rotational 0.889 2.981 22.164 Vibrational 41.472 5.803 3.006 Vibration 1 0.686 1.692 1.473 Vibration 2 0.793 1.401 0.853 Q Log10(Q) Ln(Q) Total Bot 0.335177D-18 -18.474726 -42.539630 Total V=0 0.298086D+12 11.474341 26.420647 Vib (Bot) 0.181155D-29 -29.741949 -68.483367 Vib (Bot) 1 0.658947D+00 -0.181150 -0.417112 Vib (Bot) 2 0.402896D+00 -0.394807 -0.909078 Vib (V=0) 0.161109D+01 0.207119 0.476909 Vib (V=0) 1 0.132717D+01 0.122927 0.283049 Vib (V=0) 2 0.114213D+01 0.057714 0.132891 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.118786D+08 7.074765 16.290249 Rotational 0.155760D+05 4.192457 9.653489 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014738 0.000000000 -0.000151068 2 6 -0.000037759 -0.000000000 0.000087474 3 8 -0.000073841 -0.000000000 0.000055386 4 1 0.000002358 -0.000027984 -0.000034056 5 1 0.000002358 0.000027984 -0.000034056 6 1 0.000028280 0.000000000 -0.000017214 7 1 0.000031933 -0.000007890 0.000046767 8 1 0.000031933 0.000007890 0.000046767 ------------------------------------------------------------------- Cartesian Forces: Max 0.000151068 RMS 0.000046623 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000069614 RMS 0.000025081 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 --- 0.00300 0.04335 0.04364 0.05353 0.07269 Eigenvalues --- 0.11228 0.11503 0.12007 0.14549 0.17052 Eigenvalues --- 0.22964 0.25674 0.25684 0.26681 0.32216 Eigenvalues --- 0.32329 0.33262 0.39380 Angle between quadratic step and forces= 26.46 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00014201 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.11D-11 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91390 0.00007 0.00000 0.00041 0.00041 2.91431 R2 2.07542 0.00000 0.00000 -0.00002 -0.00002 2.07540 R3 2.07013 -0.00002 0.00000 -0.00008 -0.00008 2.07005 R4 2.07013 -0.00002 0.00000 -0.00008 -0.00008 2.07005 R5 2.58964 -0.00003 0.00000 -0.00007 -0.00007 2.58957 R6 2.11551 -0.00005 0.00000 -0.00018 -0.00018 2.11533 R7 2.11551 -0.00005 0.00000 -0.00018 -0.00018 2.11533 A1 1.95211 -0.00001 0.00000 -0.00020 -0.00020 1.95190 A2 1.92566 -0.00003 0.00000 -0.00024 -0.00024 1.92542 A3 1.92566 -0.00003 0.00000 -0.00024 -0.00024 1.92542 A4 1.88894 0.00002 0.00000 0.00023 0.00023 1.88917 A5 1.88894 0.00002 0.00000 0.00023 0.00023 1.88917 A6 1.88051 0.00003 0.00000 0.00026 0.00026 1.88077 A7 1.99450 0.00005 0.00000 0.00017 0.00017 1.99466 A8 1.85051 -0.00001 0.00000 -0.00010 -0.00010 1.85041 A9 1.85051 -0.00001 0.00000 -0.00010 -0.00010 1.85041 A10 1.97107 -0.00002 0.00000 -0.00008 -0.00008 1.97098 A11 1.97107 -0.00002 0.00000 -0.00008 -0.00008 1.97098 A12 1.81129 0.00001 0.00000 0.00021 0.00021 1.81150 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -0.95904 -0.00000 0.00000 -0.00007 -0.00007 -0.95912 D3 0.95904 0.00000 0.00000 0.00007 0.00007 0.95912 D4 -1.03797 0.00000 0.00000 -0.00001 -0.00001 -1.03798 D5 1.14458 -0.00000 0.00000 -0.00008 -0.00008 1.14449 D6 3.06266 0.00000 0.00000 0.00007 0.00007 3.06273 D7 1.03797 -0.00000 0.00000 0.00001 0.00001 1.03798 D8 -3.06266 -0.00000 0.00000 -0.00007 -0.00007 -3.06273 D9 -1.14458 0.00000 0.00000 0.00008 0.00008 -1.14449 Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.000357 0.001800 YES RMS Displacement 0.000142 0.001200 YES Predicted change in Energy=-5.069124D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.542 -DE/DX = 0.0001 ! ! R2 R(1,6) 1.0983 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0955 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0955 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3704 -DE/DX = 0.0 ! ! R6 R(2,4) 1.1195 -DE/DX = 0.0 ! ! R7 R(2,5) 1.1195 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.8476 -DE/DX = 0.0 ! ! A2 A(2,1,7) 110.3322 -DE/DX = 0.0 ! ! A3 A(2,1,8) 110.3322 -DE/DX = 0.0 ! ! A4 A(6,1,7) 108.2282 -DE/DX = 0.0 ! ! A5 A(6,1,8) 108.2282 -DE/DX = 0.0 ! ! A6 A(7,1,8) 107.7451 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.2762 -DE/DX = 0.0 ! ! A8 A(1,2,4) 106.0266 -DE/DX = 0.0 ! ! A9 A(1,2,5) 106.0266 -DE/DX = 0.0 ! ! A10 A(3,2,4) 112.9337 -DE/DX = 0.0 ! ! A11 A(3,2,5) 112.9337 -DE/DX = 0.0 ! ! A12 A(4,2,5) 103.7794 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -54.9491 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 54.9491 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -59.4715 -DE/DX = 0.0 ! ! D5 D(7,1,2,4) 65.5794 -DE/DX = 0.0 ! ! D6 D(7,1,2,5) 175.4775 -DE/DX = 0.0 ! ! D7 D(8,1,2,3) 59.4715 -DE/DX = 0.0 ! ! D8 D(8,1,2,4) -175.4775 -DE/DX = 0.0 ! ! D9 D(8,1,2,5) -65.5794 -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 0.238536D+01 0.606298D+01 0.202239D+02 x -0.176734D+01 -0.449214D+01 -0.149842D+02 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.160201D+01 -0.407191D+01 -0.135824D+02 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 0.541498D+02 0.802417D+01 0.892809D+01 aniso 0.100985D+02 0.149644D+01 0.166502D+01 xx 0.587735D+02 0.870934D+01 0.969044D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.484139D+02 0.717420D+01 0.798237D+01 zx 0.249701D+01 0.370019D+00 0.411702D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.552620D+02 0.818898D+01 0.911147D+01 ---------------------------------------------------------------------- Dipole orientation: 6 -0.01458952 0.00000000 -0.02836214 6 -2.07545303 -0.00000000 -2.08838098 8 -1.15956876 -0.00000000 -4.51065184 1 -3.31406785 -1.66453531 -1.67541129 1 -3.31406785 1.66453531 -1.67541129 1 -0.83020843 -0.00000000 1.88007568 1 1.19122445 -1.67206083 -0.21722591 1 1.19122445 1.67206083 -0.21722591 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.238536D+01 0.606298D+01 0.202239D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.238536D+01 0.606298D+01 0.202239D+02 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 0.541498D+02 0.802417D+01 0.892809D+01 aniso 0.100985D+02 0.149644D+01 0.166502D+01 xx 0.543608D+02 0.805544D+01 0.896289D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.484139D+02 0.717420D+01 0.798237D+01 zx -0.150288D+01 -0.222703D+00 -0.247791D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.596746D+02 0.884287D+01 0.983902D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C2H5O1(1-)\ESSELMAN\19- May-2025\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 11+G(2d,p) Freq\\C2H5O(-1) ethoxide (EtOH)\\-1,1\C,0.0059349908,0.,0.0 157999694\C,0.081191012,0.,1.5559339868\O,1.3564020728,0.,2.0577060957 \H,-0.5209228748,0.8808341524,1.8947945269\H,-0.5209228748,-0.88083415 24,1.8947945269\H,-1.0321816209,0.,-0.3426691375\H,0.5085255009,0.8848 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8,-0.02121542,-0.00899662,-0.10445690,0.23089372,0.04055641,-0.0728428 9,-0.07500384,0.01681450,-0.02800339,-0.01331484,-0.00017849,0.0022711 6,0.00422135,-0.00002838,-0.00063710,-0.00740862,-0.00040187,0.0003717 2,0.00205343,-0.00421788,0.00918568,0.00311824,-0.00585067,0.00899662, 0.00331139,-0.04669362,0.08065819,0.08302289\\-0.00001474,0.,0.0001510 7,0.00003776,0.,-0.00008747,0.00007384,0.,-0.00005539,-0.00000236,0.00 002798,0.00003406,-0.00000236,-0.00002798,0.00003406,-0.00002828,0.,0. 00001721,-0.00003193,0.00000789,-0.00004677,-0.00003193,-0.00000789,-0 .00004677\\\@ The archive entry for this job was punched. IN THE UNIVERSE THE DIFFICULT THINGS ARE DONE AS IF THEY WERE EASY. -- LAO-TSU Job cpu time: 0 days 0 hours 3 minutes 12.7 seconds. Elapsed time: 0 days 0 hours 0 minutes 12.6 seconds. File lengths (MBytes): RWF= 23 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Mon May 19 18:20:09 2025.