Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/199101/Gau-1592787.inp" -scrdir="/scratch/webmo-1704971/199101/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1592788. 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 1-Jan-2025 ****************************************** ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Connecti vity ---------------------------------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=1/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------ C2H4O2 (H2O) ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 O 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 O 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 1.50278 B2 1.35738 B3 0.97044 B4 1.20407 B5 1.08658 B6 1.0916 B7 1.0916 A1 111.71306 A2 106.78815 A3 125.99635 A4 109.52202 A5 109.84172 A6 109.84172 D1 180. D2 180. D3 180. D4 -58.95713 D5 58.95713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5028 estimate D2E/DX2 ! ! R2 R(1,6) 1.0866 estimate D2E/DX2 ! ! R3 R(1,7) 1.0916 estimate D2E/DX2 ! ! R4 R(1,8) 1.0916 estimate D2E/DX2 ! ! R5 R(2,3) 1.3574 estimate D2E/DX2 ! ! R6 R(2,5) 1.2041 estimate D2E/DX2 ! ! R7 R(3,4) 0.9704 estimate D2E/DX2 ! ! A1 A(2,1,6) 109.522 estimate D2E/DX2 ! ! A2 A(2,1,7) 109.8417 estimate D2E/DX2 ! ! A3 A(2,1,8) 109.8417 estimate D2E/DX2 ! ! A4 A(6,1,7) 110.1059 estimate D2E/DX2 ! ! A5 A(6,1,8) 110.1059 estimate D2E/DX2 ! ! A6 A(7,1,8) 107.398 estimate D2E/DX2 ! ! A7 A(1,2,3) 111.7131 estimate D2E/DX2 ! ! A8 A(1,2,5) 125.9963 estimate D2E/DX2 ! ! A9 A(3,2,5) 122.2906 estimate D2E/DX2 ! ! A10 A(2,3,4) 106.7881 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(6,1,2,5) 0.0 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -58.9571 estimate D2E/DX2 ! ! D4 D(7,1,2,5) 121.0429 estimate D2E/DX2 ! ! D5 D(8,1,2,3) 58.9571 estimate D2E/DX2 ! ! D6 D(8,1,2,5) -121.0429 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D8 D(5,2,3,4) 0.0 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= 35 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 1.502775 3 8 0 1.261073 0.000000 2.004951 4 1 0 1.177761 0.000000 2.971808 5 8 0 -0.974156 0.000000 2.210447 6 1 0 -1.024117 0.000000 -0.363102 7 1 0 0.529499 0.879742 -0.370515 8 1 0 0.529499 -0.879742 -0.370515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502775 0.000000 3 O 2.368572 1.357382 0.000000 4 H 3.196680 1.882864 0.970441 0.000000 5 O 2.415586 1.204068 2.244656 2.282634 0.000000 6 H 1.086581 2.128453 3.290861 3.996235 2.574033 7 H 1.091602 2.136242 2.636662 3.516435 3.113886 8 H 1.091602 2.136242 2.636662 3.516435 3.113886 6 7 8 6 H 0.000000 7 H 1.785419 0.000000 8 H 1.785419 1.759484 0.000000 Stoichiometry C2H4O2 Framework group CS[SG(C2H2O2),X(H2)] Deg. of freedom 12 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 1.066669 -0.904117 0.000000 2 6 0 0.000000 0.154444 0.000000 3 8 0 -1.244748 -0.386931 0.000000 4 1 0 -1.872338 0.353262 0.000000 5 8 0 0.183895 1.344386 0.000000 6 1 0 2.045791 -0.432969 0.000000 7 1 0 0.956680 -1.540947 0.879742 8 1 0 0.956680 -1.540947 -0.879742 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3547411 9.4552179 5.3288700 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 100 symmetry adapted cartesian basis functions of A' symmetry. There are 40 symmetry adapted cartesian basis functions of A" symmetry. There are 92 symmetry adapted basis functions of A' symmetry. There are 40 symmetry adapted basis functions of A" symmetry. 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 121.1008524291 Hartrees. NAtoms= 8 NActive= 8 NUniq= 7 SFac= 1.31D+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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.066669 -0.904117 0.000000 2 C 2 1.9255 1.100 0.000000 0.154444 0.000000 3 O 3 1.7500 1.100 -1.244748 -0.386931 0.000000 4 H 4 1.4430 1.100 -1.872338 0.353262 0.000000 5 O 5 1.7500 1.100 0.183895 1.344386 0.000000 6 H 6 1.4430 1.100 2.045791 -0.432969 0.000000 7 H 7 1.4430 1.100 0.956680 -1.540947 0.879742 8 H 8 1.4430 1.100 0.956680 -1.540947 -0.879742 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 1.10D-04 NBF= 92 40 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 92 40 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') (A") (A") (A') Virtual (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (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=58322041. 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= 2121843. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 541. Iteration 1 A*A^-1 deviation from orthogonality is 1.50D-15 for 789 83. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 541. Iteration 1 A^-1*A deviation from orthogonality is 1.65D-15 for 751 124. Error on total polarization charges = 0.00890 SCF Done: E(RB3LYP) = -229.177421855 A.U. after 11 cycles NFock= 11 Conv=0.37D-08 -V/T= 2.0037 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') Virtual (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.18001 -19.12953 -10.32019 -10.18327 -1.12243 Alpha occ. eigenvalues -- -1.03572 -0.76570 -0.62130 -0.50954 -0.49268 Alpha occ. eigenvalues -- -0.48075 -0.41844 -0.41129 -0.39988 -0.34179 Alpha occ. eigenvalues -- -0.29931 Alpha virt. eigenvalues -- -0.01140 -0.00051 0.03120 0.04689 0.05530 Alpha virt. eigenvalues -- 0.06568 0.07653 0.08738 0.11656 0.13607 Alpha virt. eigenvalues -- 0.14336 0.16168 0.18080 0.21294 0.21551 Alpha virt. eigenvalues -- 0.22492 0.23054 0.25475 0.26509 0.28383 Alpha virt. eigenvalues -- 0.29565 0.31595 0.33408 0.41392 0.43558 Alpha virt. eigenvalues -- 0.45322 0.49151 0.51970 0.54019 0.55389 Alpha virt. eigenvalues -- 0.59861 0.61461 0.63972 0.65213 0.68556 Alpha virt. eigenvalues -- 0.74804 0.77719 0.82929 0.92920 0.96838 Alpha virt. eigenvalues -- 0.97888 1.00168 1.01348 1.06246 1.07344 Alpha virt. eigenvalues -- 1.10541 1.12458 1.13573 1.15350 1.26100 Alpha virt. eigenvalues -- 1.30332 1.38076 1.40617 1.43945 1.49912 Alpha virt. eigenvalues -- 1.54170 1.55347 1.64724 1.67817 1.75149 Alpha virt. eigenvalues -- 1.83240 1.89434 1.89692 1.94087 2.03322 Alpha virt. eigenvalues -- 2.09764 2.11583 2.20306 2.22385 2.29682 Alpha virt. eigenvalues -- 2.35206 2.35904 2.43431 2.49245 2.57890 Alpha virt. eigenvalues -- 2.62738 2.65755 2.70312 2.81559 2.82716 Alpha virt. eigenvalues -- 2.89846 3.10806 3.15214 3.28497 3.31591 Alpha virt. eigenvalues -- 3.33286 3.34143 3.44513 3.44978 3.48753 Alpha virt. eigenvalues -- 3.58279 3.67478 3.85491 4.19427 4.24963 Alpha virt. eigenvalues -- 4.35924 4.94626 5.03361 5.18145 5.41340 Alpha virt. eigenvalues -- 5.74180 6.07303 6.74292 6.79391 6.82818 Alpha virt. eigenvalues -- 6.94594 6.97770 7.06673 7.11885 7.19364 Alpha virt. eigenvalues -- 7.26464 7.33472 23.96688 24.03608 49.90800 Alpha virt. eigenvalues -- 49.98008 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.033812 0.254732 -0.124922 0.016291 -0.033222 0.439607 2 C 0.254732 4.621477 0.341992 -0.031289 0.404441 -0.063313 3 O -0.124922 0.341992 7.999258 0.283193 -0.094136 0.006272 4 H 0.016291 -0.031289 0.283193 0.388149 0.023511 -0.000500 5 O -0.033222 0.404441 -0.094136 0.023511 8.224381 0.000343 6 H 0.439607 -0.063313 0.006272 -0.000500 0.000343 0.514541 7 H 0.398608 -0.030266 0.000583 -0.000128 0.000479 -0.023152 8 H 0.398608 -0.030266 0.000583 -0.000128 0.000479 -0.023152 7 8 1 C 0.398608 0.398608 2 C -0.030266 -0.030266 3 O 0.000583 0.000583 4 H -0.000128 -0.000128 5 O 0.000479 0.000479 6 H -0.023152 -0.023152 7 H 0.517982 -0.024040 8 H -0.024040 0.517982 Mulliken charges: 1 1 C -0.383514 2 C 0.532491 3 O -0.412822 4 H 0.320900 5 O -0.526277 6 H 0.149354 7 H 0.159934 8 H 0.159934 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.085708 2 C 0.532491 3 O -0.091922 5 O -0.526277 Electronic spatial extent (au): = 254.1839 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3612 Y= -2.1649 Z= -0.0000 Tot= 2.1949 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.9397 YY= -28.0485 ZZ= -23.3459 XY= -4.2647 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.8384 YY= -4.2705 ZZ= 0.4321 XY= -4.2647 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -11.2081 YYY= -6.6277 ZZZ= -0.0000 XYY= -1.0655 XXY= 4.4391 XXZ= -0.0000 XZZ= -0.9234 YZZ= -0.4460 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -120.6049 YYYY= -148.5634 ZZZZ= -28.2279 XXXY= 3.4695 XXXZ= -0.0000 YYYX= 8.3822 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -49.3030 XXZZ= -30.3876 YYZZ= -26.0083 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 2.5002 N-N= 1.211008524291D+02 E-N=-7.803443037406D+02 KE= 2.283432460425D+02 Symmetry A' KE= 2.179413932108D+02 Symmetry A" KE= 1.040185283170D+01 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 -0.000762479 0.000000000 0.001396924 2 6 0.010458537 0.000000000 -0.007257362 3 8 -0.005368821 -0.000000000 -0.000468226 4 1 0.001800724 -0.000000000 0.001506932 5 8 -0.005907785 0.000000000 0.004930984 6 1 0.000249277 -0.000000000 -0.000619891 7 1 -0.000234726 0.000025989 0.000255320 8 1 -0.000234726 -0.000025989 0.000255320 ------------------------------------------------------------------- Cartesian Forces: Max 0.010458537 RMS 0.003285352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007678606 RMS 0.001877071 Search for a local minimum. Step number 1 out of a maximum of 35 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00729 0.01086 0.02256 0.07414 0.07512 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.25000 Eigenvalues --- 0.25000 0.32088 0.34628 0.34628 0.35211 Eigenvalues --- 0.53287 0.53480 1.02805 RFO step: Lambda=-1.81997536D-04 EMin= 7.29233167D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00619207 RMS(Int)= 0.00005921 Iteration 2 RMS(Cart)= 0.00005718 RMS(Int)= 0.00000185 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000185 ClnCor: largest displacement from symmetrization is 2.02D-09 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83983 -0.00129 0.00000 -0.00401 -0.00401 2.83583 R2 2.05334 -0.00003 0.00000 -0.00008 -0.00008 2.05326 R3 2.06283 -0.00018 0.00000 -0.00051 -0.00051 2.06231 R4 2.06283 -0.00018 0.00000 -0.00051 -0.00051 2.06231 R5 2.56508 -0.00294 0.00000 -0.00549 -0.00549 2.55959 R6 2.27536 0.00768 0.00000 0.00747 0.00747 2.28283 R7 1.83387 0.00135 0.00000 0.00253 0.00253 1.83640 A1 1.91152 0.00107 0.00000 0.00693 0.00693 1.91845 A2 1.91710 -0.00042 0.00000 -0.00273 -0.00273 1.91437 A3 1.91710 -0.00042 0.00000 -0.00273 -0.00273 1.91437 A4 1.92171 -0.00030 0.00000 -0.00163 -0.00163 1.92008 A5 1.92171 -0.00030 0.00000 -0.00163 -0.00163 1.92008 A6 1.87445 0.00033 0.00000 0.00160 0.00159 1.87604 A7 1.94976 0.00118 0.00000 0.00473 0.00473 1.95449 A8 2.19905 -0.00001 0.00000 -0.00003 -0.00003 2.19902 A9 2.13437 -0.00118 0.00000 -0.00470 -0.00470 2.12967 A10 1.86380 0.00352 0.00000 0.02197 0.02197 1.88577 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.02900 0.00005 0.00000 0.00066 0.00066 -1.02834 D4 2.11260 0.00005 0.00000 0.00066 0.00066 2.11325 D5 1.02900 -0.00005 0.00000 -0.00066 -0.00066 1.02834 D6 -2.11260 -0.00005 0.00000 -0.00066 -0.00066 -2.11325 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.007679 0.000450 NO RMS Force 0.001877 0.000300 NO Maximum Displacement 0.022222 0.001800 NO RMS Displacement 0.006187 0.001200 NO Predicted change in Energy=-9.106204D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001535 0.000000 -0.000499 2 6 0 -0.000631 0.000000 1.500156 3 8 0 1.255664 0.000000 2.006451 4 1 0 1.189520 0.000000 2.975977 5 8 0 -0.977580 0.000000 2.210707 6 1 0 -1.023291 0.000000 -0.370061 7 1 0 0.528706 0.880037 -0.368441 8 1 0 0.528706 -0.880037 -0.368441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500656 0.000000 3 O 2.368206 1.354478 0.000000 4 H 3.205936 1.895919 0.971780 0.000000 5 O 2.417043 1.208019 2.242565 2.298252 0.000000 6 H 1.086536 2.131559 3.292635 4.011547 2.581173 7 H 1.091330 2.132210 2.634965 3.520834 3.113738 8 H 1.091330 2.132210 2.634965 3.520834 3.113738 6 7 8 6 H 0.000000 7 H 1.784142 0.000000 8 H 1.784142 1.760073 0.000000 Stoichiometry C2H4O2 Framework group CS[SG(C2H2O2),X(H2)] Deg. of freedom 12 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 1.070198 -0.900463 -0.000000 2 6 0 -0.000000 0.151508 -0.000000 3 8 0 -1.242064 -0.388758 0.000000 4 1 0 -1.886680 0.338447 0.000000 5 8 0 0.178836 1.346217 -0.000000 6 1 0 2.050294 -0.431450 -0.000000 7 1 0 0.960510 -1.536471 0.880037 8 1 0 0.960510 -1.536471 -0.880037 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3683107 9.4429977 5.3280861 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 100 symmetry adapted cartesian basis functions of A' symmetry. There are 40 symmetry adapted cartesian basis functions of A" symmetry. There are 92 symmetry adapted basis functions of A' symmetry. There are 40 symmetry adapted basis functions of A" symmetry. 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 121.0675726853 Hartrees. NAtoms= 8 NActive= 8 NUniq= 7 SFac= 1.31D+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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.070198 -0.900463 -0.000000 2 C 2 1.9255 1.100 -0.000000 0.151508 -0.000000 3 O 3 1.7500 1.100 -1.242064 -0.388758 0.000000 4 H 4 1.4430 1.100 -1.886680 0.338447 0.000000 5 O 5 1.7500 1.100 0.178836 1.346217 -0.000000 6 H 6 1.4430 1.100 2.050294 -0.431450 -0.000000 7 H 7 1.4430 1.100 0.960510 -1.536471 0.880037 8 H 8 1.4430 1.100 0.960510 -1.536471 -0.880037 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 1.10D-04 NBF= 92 40 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 92 40 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199101/Gau-1592788.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999999 0.000000 -0.000000 -0.001682 Ang= -0.19 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') Virtual (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (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=58322041. 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= 2111763. Iteration 1 A*A^-1 deviation from unit magnitude is 2.78D-15 for 392. Iteration 1 A*A^-1 deviation from orthogonality is 1.65D-15 for 786 279. Iteration 1 A^-1*A deviation from unit magnitude is 2.78D-15 for 392. Iteration 1 A^-1*A deviation from orthogonality is 1.39D-15 for 750 125. Error on total polarization charges = 0.00892 SCF Done: E(RB3LYP) = -229.177523329 A.U. after 9 cycles NFock= 9 Conv=0.29D-08 -V/T= 2.0037 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 -0.000104286 -0.000000000 0.000772198 2 6 0.004660990 -0.000000000 -0.000489923 3 8 -0.001947901 0.000000000 -0.000989816 4 1 -0.000229928 -0.000000000 -0.000472578 5 8 -0.002477186 -0.000000000 0.001268674 6 1 0.000091590 0.000000000 0.000019746 7 1 0.000003361 0.000055633 -0.000054150 8 1 0.000003361 -0.000055633 -0.000054150 ------------------------------------------------------------------- Cartesian Forces: Max 0.004660990 RMS 0.001214309 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002749766 RMS 0.000792056 Search for a local minimum. Step number 2 out of a maximum of 35 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.01D-04 DEPred=-9.11D-05 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 2.66D-02 DXNew= 5.0454D-01 7.9855D-02 Trust test= 1.11D+00 RLast= 2.66D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00729 0.01085 0.02256 0.07380 0.07540 Eigenvalues --- 0.15878 0.16000 0.16000 0.17344 0.24826 Eigenvalues --- 0.27084 0.31215 0.34628 0.34673 0.35218 Eigenvalues --- 0.46915 0.55091 0.88890 RFO step: Lambda=-2.94759922D-05 EMin= 7.29233167D-03 Quartic linear search produced a step of 0.13119. Iteration 1 RMS(Cart)= 0.00198531 RMS(Int)= 0.00000081 Iteration 2 RMS(Cart)= 0.00000111 RMS(Int)= 0.00000024 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000024 ClnCor: largest displacement from symmetrization is 2.11D-13 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83583 -0.00068 -0.00053 -0.00253 -0.00306 2.83277 R2 2.05326 -0.00009 -0.00001 -0.00030 -0.00031 2.05294 R3 2.06231 0.00007 -0.00007 0.00020 0.00013 2.06244 R4 2.06231 0.00007 -0.00007 0.00020 0.00013 2.06244 R5 2.55959 -0.00257 -0.00072 -0.00560 -0.00632 2.55327 R6 2.28283 0.00275 0.00098 0.00326 0.00424 2.28706 R7 1.83640 -0.00046 0.00033 -0.00089 -0.00056 1.83584 A1 1.91845 -0.00001 0.00091 0.00008 0.00099 1.91944 A2 1.91437 0.00005 -0.00036 0.00028 -0.00008 1.91429 A3 1.91437 0.00005 -0.00036 0.00028 -0.00008 1.91429 A4 1.92008 -0.00003 -0.00021 -0.00038 -0.00059 1.91949 A5 1.92008 -0.00003 -0.00021 -0.00038 -0.00059 1.91949 A6 1.87604 -0.00002 0.00021 0.00012 0.00033 1.87637 A7 1.95449 -0.00027 0.00062 -0.00108 -0.00046 1.95403 A8 2.19902 -0.00036 -0.00000 -0.00162 -0.00162 2.19740 A9 2.12967 0.00063 -0.00062 0.00270 0.00208 2.13176 A10 1.88577 -0.00048 0.00288 -0.00272 0.00016 1.88593 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D3 -1.02834 -0.00002 0.00009 -0.00024 -0.00015 -1.02849 D4 2.11325 -0.00002 0.00009 -0.00024 -0.00015 2.11310 D5 1.02834 0.00002 -0.00009 0.00024 0.00015 1.02849 D6 -2.11325 0.00002 -0.00009 0.00024 0.00015 -2.11310 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002750 0.000450 NO RMS Force 0.000792 0.000300 NO Maximum Displacement 0.005110 0.001800 NO RMS Displacement 0.001985 0.001200 NO Predicted change in Energy=-1.611746D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000984 0.000000 0.001019 2 6 0 0.000576 0.000000 1.500056 3 8 0 1.254224 -0.000000 2.003971 4 1 0 1.189126 -0.000000 2.973273 5 8 0 -0.979026 0.000000 2.210768 6 1 0 -1.022380 0.000000 -0.369047 7 1 0 0.529011 0.880198 -0.367095 8 1 0 0.529011 -0.880198 -0.367095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499038 0.000000 3 O 2.363760 1.351133 0.000000 4 H 3.201664 1.892887 0.971486 0.000000 5 O 2.416517 1.210261 2.242804 2.298325 0.000000 6 H 1.086371 2.130725 3.288486 4.007726 2.580179 7 H 1.091398 2.130785 2.631090 3.516897 3.113567 8 H 1.091398 2.130785 2.631090 3.516897 3.113567 6 7 8 6 H 0.000000 7 H 1.783695 0.000000 8 H 1.783695 1.760395 0.000000 Stoichiometry C2H4O2 Framework group CS[SG(C2H2O2),X(H2)] Deg. of freedom 12 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 1.060781 -0.908633 0.000000 2 6 0 -0.000000 0.150544 -0.000000 3 8 0 -1.242935 -0.379243 0.000000 4 1 0 -1.882096 0.352370 0.000000 5 8 0 0.190474 1.345723 -0.000000 6 1 0 2.044825 -0.448353 -0.000000 7 1 0 0.946134 -1.543660 0.880198 8 1 0 0.946134 -1.543660 -0.880198 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3657654 9.4671037 5.3352556 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 100 symmetry adapted cartesian basis functions of A' symmetry. There are 40 symmetry adapted cartesian basis functions of A" symmetry. There are 92 symmetry adapted basis functions of A' symmetry. There are 40 symmetry adapted basis functions of A" symmetry. 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 121.1252183117 Hartrees. NAtoms= 8 NActive= 8 NUniq= 7 SFac= 1.31D+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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.060781 -0.908633 0.000000 2 C 2 1.9255 1.100 -0.000000 0.150544 -0.000000 3 O 3 1.7500 1.100 -1.242935 -0.379243 0.000000 4 H 4 1.4430 1.100 -1.882096 0.352370 0.000000 5 O 5 1.7500 1.100 0.190474 1.345723 -0.000000 6 H 6 1.4430 1.100 2.044825 -0.448353 -0.000000 7 H 7 1.4430 1.100 0.946134 -1.543660 0.880198 8 H 8 1.4430 1.100 0.946134 -1.543660 -0.880198 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 1.10D-04 NBF= 92 40 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 92 40 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199101/Gau-1592788.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999992 -0.000000 0.000000 0.004103 Ang= 0.47 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') Virtual (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=58322041. 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= 2131947. Iteration 1 A*A^-1 deviation from unit magnitude is 2.44D-15 for 186. Iteration 1 A*A^-1 deviation from orthogonality is 1.38D-15 for 750 87. Iteration 1 A^-1*A deviation from unit magnitude is 2.44D-15 for 52. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 753 126. Error on total polarization charges = 0.00893 SCF Done: E(RB3LYP) = -229.177540985 A.U. after 8 cycles NFock= 8 Conv=0.75D-08 -V/T= 2.0037 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 -0.000222300 0.000000000 -0.000113040 2 6 0.000905586 0.000000000 0.000496917 3 8 -0.000609772 0.000000000 -0.000099325 4 1 -0.000076223 -0.000000000 -0.000073465 5 8 -0.000052332 -0.000000000 -0.000041540 6 1 -0.000022605 0.000000000 -0.000002411 7 1 0.000038823 0.000001207 -0.000083568 8 1 0.000038823 -0.000001207 -0.000083568 ------------------------------------------------------------------- Cartesian Forces: Max 0.000905586 RMS 0.000253646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000704396 RMS 0.000179735 Search for a local minimum. Step number 3 out of a maximum of 35 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.77D-05 DEPred=-1.61D-05 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 8.76D-03 DXNew= 5.0454D-01 2.6288D-02 Trust test= 1.10D+00 RLast= 8.76D-03 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00729 0.01086 0.02256 0.07375 0.07540 Eigenvalues --- 0.15658 0.16000 0.16055 0.17980 0.23135 Eigenvalues --- 0.26890 0.33795 0.34628 0.34681 0.35258 Eigenvalues --- 0.39472 0.54574 0.94294 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.72834405D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.17958 -0.17958 Iteration 1 RMS(Cart)= 0.00105925 RMS(Int)= 0.00000057 Iteration 2 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000003 ClnCor: largest displacement from symmetrization is 6.65D-10 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83277 0.00028 -0.00055 0.00121 0.00066 2.83343 R2 2.05294 0.00002 -0.00006 0.00010 0.00004 2.05298 R3 2.06244 0.00005 0.00002 0.00013 0.00015 2.06259 R4 2.06244 0.00005 0.00002 0.00013 0.00015 2.06259 R5 2.55327 -0.00070 -0.00114 -0.00094 -0.00207 2.55120 R6 2.28706 0.00002 0.00076 -0.00022 0.00054 2.28760 R7 1.83584 -0.00007 -0.00010 0.00000 -0.00010 1.83574 A1 1.91944 -0.00003 0.00018 -0.00009 0.00009 1.91953 A2 1.91429 0.00009 -0.00001 0.00052 0.00051 1.91480 A3 1.91429 0.00009 -0.00001 0.00052 0.00051 1.91480 A4 1.91949 -0.00002 -0.00011 -0.00013 -0.00024 1.91925 A5 1.91949 -0.00002 -0.00011 -0.00013 -0.00024 1.91925 A6 1.87637 -0.00009 0.00006 -0.00070 -0.00064 1.87573 A7 1.95403 0.00033 -0.00008 0.00166 0.00157 1.95560 A8 2.19740 -0.00024 -0.00029 -0.00089 -0.00118 2.19621 A9 2.13176 -0.00009 0.00037 -0.00076 -0.00039 2.13137 A10 1.88593 -0.00015 0.00003 -0.00042 -0.00039 1.88554 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D3 -1.02849 0.00001 -0.00003 0.00011 0.00009 -1.02841 D4 2.11310 0.00001 -0.00003 0.00011 0.00009 2.11319 D5 1.02849 -0.00001 0.00003 -0.00011 -0.00009 1.02841 D6 -2.11310 -0.00001 0.00003 -0.00011 -0.00009 -2.11319 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000704 0.000450 NO RMS Force 0.000180 0.000300 YES Maximum Displacement 0.002396 0.001800 NO RMS Displacement 0.001059 0.001200 YES Predicted change in Energy=-1.364183D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000936 0.000000 0.000904 2 6 0 0.001844 0.000000 1.500288 3 8 0 1.254092 -0.000000 2.004743 4 1 0 1.187881 -0.000000 2.973918 5 8 0 -0.978251 0.000000 2.210804 6 1 0 -1.022622 0.000000 -0.368428 7 1 0 0.528775 0.880057 -0.368190 8 1 0 0.528775 -0.880057 -0.368190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499387 0.000000 3 O 2.364417 1.350036 0.000000 4 H 3.201889 1.891631 0.971434 0.000000 5 O 2.416362 1.210546 2.241833 2.296622 0.000000 6 H 1.086393 2.131111 3.288673 4.007194 2.579615 7 H 1.091478 2.131518 2.632755 3.518324 3.113975 8 H 1.091478 2.131518 2.632755 3.518324 3.113975 6 7 8 6 H 0.000000 7 H 1.783630 0.000000 8 H 1.783630 1.760113 0.000000 Stoichiometry C2H4O2 Framework group CS[SG(C2H2O2),X(H2)] Deg. of freedom 12 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 1.057091 -0.913433 -0.000000 2 6 0 0.000000 0.149920 -0.000000 3 8 0 -1.244704 -0.372871 0.000000 4 1 0 -1.879668 0.362319 0.000000 5 8 0 0.196367 1.344433 -0.000000 6 1 0 2.042896 -0.456883 -0.000000 7 1 0 0.940463 -1.548431 0.880057 8 1 0 0.940463 -1.548431 -0.880057 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3762844 9.4618629 5.3358496 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 100 symmetry adapted cartesian basis functions of A' symmetry. There are 40 symmetry adapted cartesian basis functions of A" symmetry. There are 92 symmetry adapted basis functions of A' symmetry. There are 40 symmetry adapted basis functions of A" symmetry. 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 121.1355553469 Hartrees. NAtoms= 8 NActive= 8 NUniq= 7 SFac= 1.31D+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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.057091 -0.913433 -0.000000 2 C 2 1.9255 1.100 -0.000000 0.149920 -0.000000 3 O 3 1.7500 1.100 -1.244704 -0.372871 0.000000 4 H 4 1.4430 1.100 -1.879668 0.362319 0.000000 5 O 5 1.7500 1.100 0.196367 1.344433 -0.000000 6 H 6 1.4430 1.100 2.042896 -0.456883 -0.000000 7 H 7 1.4430 1.100 0.940463 -1.548431 0.880057 8 H 8 1.4430 1.100 0.940463 -1.548431 -0.880057 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 1.10D-04 NBF= 92 40 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 92 40 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199101/Gau-1592788.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000000 0.000000 0.002277 Ang= 0.26 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') Virtual (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=58322041. 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= 2162403. Iteration 1 A*A^-1 deviation from unit magnitude is 2.44D-15 for 48. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 798 283. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 48. Iteration 1 A^-1*A deviation from orthogonality is 1.34D-15 for 736 119. Error on total polarization charges = 0.00893 SCF Done: E(RB3LYP) = -229.177542197 A.U. after 8 cycles NFock= 8 Conv=0.23D-08 -V/T= 2.0037 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 -0.000044618 -0.000000000 -0.000076165 2 6 0.000026883 -0.000000000 0.000270805 3 8 -0.000024936 -0.000000000 -0.000072976 4 1 -0.000021216 0.000000000 0.000003413 5 8 0.000048006 -0.000000000 -0.000140680 6 1 -0.000013038 0.000000000 0.000048014 7 1 0.000014459 -0.000004454 -0.000016206 8 1 0.000014459 0.000004454 -0.000016206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000270805 RMS 0.000068864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000120651 RMS 0.000047690 Search for a local minimum. Step number 4 out of a maximum of 35 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 DE= -1.21D-06 DEPred=-1.36D-06 R= 8.89D-01 TightC=F SS= 1.41D+00 RLast= 3.21D-03 DXNew= 5.0454D-01 9.6425D-03 Trust test= 8.89D-01 RLast= 3.21D-03 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00729 0.01086 0.02256 0.07371 0.07541 Eigenvalues --- 0.15223 0.16000 0.16244 0.17499 0.19812 Eigenvalues --- 0.28683 0.33644 0.34628 0.34643 0.35335 Eigenvalues --- 0.40414 0.54788 0.93306 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-2.11370166D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.18437 -0.18305 -0.00132 Iteration 1 RMS(Cart)= 0.00035722 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 2.73D-13 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83343 0.00006 0.00012 0.00011 0.00023 2.83366 R2 2.05298 -0.00001 0.00001 -0.00002 -0.00002 2.05297 R3 2.06259 0.00001 0.00003 0.00001 0.00004 2.06263 R4 2.06259 0.00001 0.00003 0.00001 0.00004 2.06263 R5 2.55120 -0.00007 -0.00039 0.00012 -0.00027 2.55092 R6 2.28760 -0.00012 0.00010 -0.00017 -0.00007 2.28753 R7 1.83574 0.00001 -0.00002 0.00005 0.00003 1.83577 A1 1.91953 -0.00007 0.00002 -0.00048 -0.00046 1.91907 A2 1.91480 0.00003 0.00009 0.00010 0.00019 1.91500 A3 1.91480 0.00003 0.00009 0.00010 0.00019 1.91500 A4 1.91925 0.00002 -0.00004 0.00017 0.00012 1.91938 A5 1.91925 0.00002 -0.00004 0.00017 0.00012 1.91938 A6 1.87573 -0.00002 -0.00012 -0.00005 -0.00017 1.87557 A7 1.95560 0.00003 0.00029 -0.00004 0.00025 1.95585 A8 2.19621 -0.00012 -0.00022 -0.00036 -0.00058 2.19563 A9 2.13137 0.00009 -0.00007 0.00040 0.00033 2.13170 A10 1.88554 -0.00005 -0.00007 -0.00013 -0.00021 1.88533 D1 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D3 -1.02841 -0.00000 0.00002 -0.00003 -0.00001 -1.02842 D4 2.11319 -0.00000 0.00002 -0.00003 -0.00001 2.11317 D5 1.02841 0.00000 -0.00002 0.00003 0.00001 1.02842 D6 -2.11319 0.00000 -0.00002 0.00003 0.00001 -2.11317 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000121 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.001085 0.001800 YES RMS Displacement 0.000357 0.001200 YES Predicted change in Energy=-1.056849D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4994 -DE/DX = 0.0001 ! ! R2 R(1,6) 1.0864 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0915 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0915 -DE/DX = 0.0 ! ! R5 R(2,3) 1.35 -DE/DX = -0.0001 ! ! R6 R(2,5) 1.2105 -DE/DX = -0.0001 ! ! R7 R(3,4) 0.9714 -DE/DX = 0.0 ! ! A1 A(2,1,6) 109.9808 -DE/DX = -0.0001 ! ! A2 A(2,1,7) 109.71 -DE/DX = 0.0 ! ! A3 A(2,1,8) 109.71 -DE/DX = 0.0 ! ! A4 A(6,1,7) 109.9651 -DE/DX = 0.0 ! ! A5 A(6,1,8) 109.9651 -DE/DX = 0.0 ! ! A6 A(7,1,8) 107.4716 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.0478 -DE/DX = 0.0 ! ! A8 A(1,2,5) 125.8338 -DE/DX = -0.0001 ! ! A9 A(3,2,5) 122.1184 -DE/DX = 0.0001 ! ! A10 A(2,3,4) 108.0333 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,5) 0.0 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -58.9233 -DE/DX = 0.0 ! ! D4 D(7,1,2,5) 121.0767 -DE/DX = 0.0 ! ! D5 D(8,1,2,3) 58.9233 -DE/DX = 0.0 ! ! D6 D(8,1,2,5) -121.0767 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D8 D(5,2,3,4) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000936 0.000000 0.000904 2 6 0 0.001844 0.000000 1.500288 3 8 0 1.254092 -0.000000 2.004743 4 1 0 1.187881 -0.000000 2.973918 5 8 0 -0.978251 0.000000 2.210804 6 1 0 -1.022622 0.000000 -0.368428 7 1 0 0.528775 0.880057 -0.368190 8 1 0 0.528775 -0.880057 -0.368190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499387 0.000000 3 O 2.364417 1.350036 0.000000 4 H 3.201889 1.891631 0.971434 0.000000 5 O 2.416362 1.210546 2.241833 2.296622 0.000000 6 H 1.086393 2.131111 3.288673 4.007194 2.579615 7 H 1.091478 2.131518 2.632755 3.518324 3.113975 8 H 1.091478 2.131518 2.632755 3.518324 3.113975 6 7 8 6 H 0.000000 7 H 1.783630 0.000000 8 H 1.783630 1.760113 0.000000 Stoichiometry C2H4O2 Framework group CS[SG(C2H2O2),X(H2)] Deg. of freedom 12 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 1.057091 -0.913433 0.000000 2 6 0 -0.000000 0.149920 0.000000 3 8 0 -1.244704 -0.372871 -0.000000 4 1 0 -1.879668 0.362319 -0.000000 5 8 0 0.196367 1.344433 0.000000 6 1 0 2.042896 -0.456883 0.000000 7 1 0 0.940463 -1.548431 0.880057 8 1 0 0.940463 -1.548431 -0.880057 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3762844 9.4618629 5.3358496 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') Virtual (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.18110 -19.12792 -10.32040 -10.18329 -1.12261 Alpha occ. eigenvalues -- -1.03332 -0.76685 -0.62472 -0.50887 -0.49245 Alpha occ. eigenvalues -- -0.48106 -0.41802 -0.41033 -0.40010 -0.34071 Alpha occ. eigenvalues -- -0.29801 Alpha virt. eigenvalues -- -0.01196 -0.00060 0.03104 0.04684 0.05531 Alpha virt. eigenvalues -- 0.06513 0.07655 0.08739 0.11690 0.13642 Alpha virt. eigenvalues -- 0.14342 0.16125 0.18059 0.21290 0.21652 Alpha virt. eigenvalues -- 0.22541 0.23120 0.25493 0.26511 0.28351 Alpha virt. eigenvalues -- 0.29683 0.31763 0.33437 0.41375 0.43422 Alpha virt. eigenvalues -- 0.45312 0.49246 0.52015 0.54003 0.55372 Alpha virt. eigenvalues -- 0.59829 0.61326 0.64012 0.65239 0.68588 Alpha virt. eigenvalues -- 0.74565 0.77817 0.82810 0.92753 0.96954 Alpha virt. eigenvalues -- 0.97985 1.00110 1.01290 1.06286 1.07624 Alpha virt. eigenvalues -- 1.10645 1.12580 1.13648 1.15346 1.26235 Alpha virt. eigenvalues -- 1.30446 1.37847 1.40732 1.43969 1.49941 Alpha virt. eigenvalues -- 1.53982 1.55346 1.64691 1.67583 1.75127 Alpha virt. eigenvalues -- 1.83218 1.89384 1.89490 1.94495 2.03408 Alpha virt. eigenvalues -- 2.09732 2.11286 2.20441 2.22500 2.30050 Alpha virt. eigenvalues -- 2.35628 2.35882 2.43471 2.49394 2.57834 Alpha virt. eigenvalues -- 2.62166 2.65831 2.70149 2.81618 2.82700 Alpha virt. eigenvalues -- 2.89969 3.11261 3.15362 3.28403 3.31499 Alpha virt. eigenvalues -- 3.33381 3.33741 3.44363 3.45122 3.48836 Alpha virt. eigenvalues -- 3.58119 3.67283 3.85133 4.19567 4.24825 Alpha virt. eigenvalues -- 4.36658 4.94584 5.03336 5.18191 5.40712 Alpha virt. eigenvalues -- 5.74853 6.07397 6.74324 6.79492 6.82920 Alpha virt. eigenvalues -- 6.94643 6.97835 7.06750 7.12293 7.19534 Alpha virt. eigenvalues -- 7.26309 7.33502 23.96760 24.03304 49.90718 Alpha virt. eigenvalues -- 49.97862 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.037637 0.252920 -0.125562 0.016525 -0.033363 0.439192 2 C 0.252920 4.614993 0.347133 -0.032010 0.404296 -0.062097 3 O -0.125562 0.347133 7.989873 0.285166 -0.093766 0.006155 4 H 0.016525 -0.032010 0.285166 0.384906 0.022647 -0.000479 5 O -0.033363 0.404296 -0.093766 0.022647 8.234477 -0.000060 6 H 0.439192 -0.062097 0.006155 -0.000479 -0.000060 0.513873 7 H 0.398377 -0.030523 0.000647 -0.000127 0.000505 -0.023249 8 H 0.398377 -0.030523 0.000647 -0.000127 0.000505 -0.023249 7 8 1 C 0.398377 0.398377 2 C -0.030523 -0.030523 3 O 0.000647 0.000647 4 H -0.000127 -0.000127 5 O 0.000505 0.000505 6 H -0.023249 -0.023249 7 H 0.518016 -0.023849 8 H -0.023849 0.518016 Mulliken charges: 1 1 C -0.384103 2 C 0.535812 3 O -0.410293 4 H 0.323500 5 O -0.535240 6 H 0.149915 7 H 0.160205 8 H 0.160205 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086222 2 C 0.535812 3 O -0.086793 5 O -0.535240 Electronic spatial extent (au): = 253.9612 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4558 Y= -2.2538 Z= 0.0000 Tot= 2.2995 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.8305 YY= -28.0835 ZZ= -23.3458 XY= -4.3360 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.9228 YY= -4.3302 ZZ= 0.4075 XY= -4.3360 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -11.4947 YYY= -6.8070 ZZZ= -0.0000 XYY= -1.2196 XXY= 4.3904 XXZ= -0.0000 XZZ= -0.9610 YZZ= -0.5032 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -118.8637 YYYY= -149.3810 ZZZZ= -28.2330 XXXY= 3.1557 XXXZ= -0.0000 YYYX= 8.4042 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -49.2223 XXZZ= -30.2389 YYZZ= -26.1209 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 2.5460 N-N= 1.211355553469D+02 E-N=-7.804140732873D+02 KE= 2.283348065337D+02 Symmetry A' KE= 2.179351713422D+02 Symmetry A" KE= 1.039963519155D+01 B after Tr= 0.002280 -0.000000 0.000562 Rot= 1.000000 -0.000000 -0.000386 -0.000000 Ang= -0.04 deg. Final structure in terms of initial Z-matrix: C C,1,B1 O,2,B2,1,A1 H,3,B3,2,A2,1,D1,0 O,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=1.49938665 B2=1.35003642 B3=0.97143362 B4=1.21054568 B5=1.08639274 B6=1.09147821 B7=1.09147821 A1=112.04778438 A2=108.03333198 A3=125.83381671 A4=109.98083829 A5=109.7100083 A6=109.7100083 D1=180. D2=180. D3=180. D4=-58.92334058 D5=58.92334058 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C2H4O2\BESSELMAN\01-Jan -2025\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Water) Geom =Connectivity\\C2H4O2 (H2O)\\0,1\C,-0.0009361682,0.,0.0009042664\C,0.0 018443522,0.,1.500288341\O,1.2540917488,0.,2.0047433006\H,1.1878806883 ,0.,2.9739178879\O,-0.9782514177,0.,2.2108044433\H,-1.0226222816,0.,-0 .3684284788\H,0.5287754598,0.880056512,-0.3681903067\H,0.5287754598,-0 .880056512,-0.3681903067\\Version=ES64L-G16RevC.01\State=1-A'\HF=-229. 1775422\RMSD=2.320e-09\RMSF=6.886e-05\Dipole=0.7513896,0.,-0.5038444\Q uadrupole=-3.3455054,0.3029396,3.0425658,0.,3.098815,0.\PG=CS [SG(C2H2 O2),X(H2)]\\@ The archive entry for this job was punched. ... UNTIL SCIENCE IS MIXED WITH EMOTION AND APPEALS TO THE HEART AND IMAGINATION , IT IS LIKE DEAD INORGANIC MATTER; AND WHEN IT IS SO MIXED AND SO TRANSFORMED IT IS LITERATURE. -- JOHN BURROUGHS Job cpu time: 0 days 0 hours 1 minutes 27.5 seconds. Elapsed time: 0 days 0 hours 1 minutes 27.4 seconds. File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Wed Jan 1 09:10:35 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-1704971/199101/Gau-1592788.chk" ------------ C2H4O2 (H2O) ------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0009361682,0.,0.0009042664 C,0,0.0018443522,0.,1.500288341 O,0,1.2540917488,0.,2.0047433006 H,0,1.1878806883,0.,2.9739178879 O,0,-0.9782514177,0.,2.2108044433 H,0,-1.0226222816,0.,-0.3684284788 H,0,0.5287754598,0.880056512,-0.3681903067 H,0,0.5287754598,-0.880056512,-0.3681903067 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4994 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.0864 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0915 calculate D2E/DX2 analytically ! ! R4 R(1,8) 1.0915 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.35 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.2105 calculate D2E/DX2 analytically ! ! R7 R(3,4) 0.9714 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 109.9808 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 109.71 calculate D2E/DX2 analytically ! ! A3 A(2,1,8) 109.71 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 109.9651 calculate D2E/DX2 analytically ! ! A5 A(6,1,8) 109.9651 calculate D2E/DX2 analytically ! ! A6 A(7,1,8) 107.4716 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 112.0478 calculate D2E/DX2 analytically ! ! A8 A(1,2,5) 125.8338 calculate D2E/DX2 analytically ! ! A9 A(3,2,5) 122.1184 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 108.0333 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,5) 0.0 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -58.9233 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,5) 121.0767 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,3) 58.9233 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,5) -121.0767 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D8 D(5,2,3,4) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000936 0.000000 0.000904 2 6 0 0.001844 0.000000 1.500288 3 8 0 1.254092 -0.000000 2.004743 4 1 0 1.187881 -0.000000 2.973918 5 8 0 -0.978251 0.000000 2.210804 6 1 0 -1.022622 0.000000 -0.368428 7 1 0 0.528775 0.880057 -0.368190 8 1 0 0.528775 -0.880057 -0.368190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499387 0.000000 3 O 2.364417 1.350036 0.000000 4 H 3.201889 1.891631 0.971434 0.000000 5 O 2.416362 1.210546 2.241833 2.296622 0.000000 6 H 1.086393 2.131111 3.288673 4.007194 2.579615 7 H 1.091478 2.131518 2.632755 3.518324 3.113975 8 H 1.091478 2.131518 2.632755 3.518324 3.113975 6 7 8 6 H 0.000000 7 H 1.783630 0.000000 8 H 1.783630 1.760113 0.000000 Stoichiometry C2H4O2 Framework group CS[SG(C2H2O2),X(H2)] Deg. of freedom 12 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 1.057091 -0.913433 0.000000 2 6 0 -0.000000 0.149920 0.000000 3 8 0 -1.244704 -0.372871 -0.000000 4 1 0 -1.879668 0.362319 -0.000000 5 8 0 0.196367 1.344433 0.000000 6 1 0 2.042896 -0.456883 0.000000 7 1 0 0.940463 -1.548431 0.880057 8 1 0 0.940463 -1.548431 -0.880057 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3762844 9.4618629 5.3358496 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 100 symmetry adapted cartesian basis functions of A' symmetry. There are 40 symmetry adapted cartesian basis functions of A" symmetry. There are 92 symmetry adapted basis functions of A' symmetry. There are 40 symmetry adapted basis functions of A" symmetry. 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 121.1355553469 Hartrees. NAtoms= 8 NActive= 8 NUniq= 7 SFac= 1.31D+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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.057091 -0.913433 -0.000000 2 C 2 1.9255 1.100 0.000000 0.149920 0.000000 3 O 3 1.7500 1.100 -1.244704 -0.372871 -0.000000 4 H 4 1.4430 1.100 -1.879668 0.362319 -0.000000 5 O 5 1.7500 1.100 0.196367 1.344433 0.000000 6 H 6 1.4430 1.100 2.042896 -0.456883 0.000000 7 H 7 1.4430 1.100 0.940463 -1.548431 0.880057 8 H 8 1.4430 1.100 0.940463 -1.548431 -0.880057 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 1.10D-04 NBF= 92 40 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 92 40 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199101/Gau-1592788.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') (A") (A") (A') Virtual (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=58322041. 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= 2162403. Iteration 1 A*A^-1 deviation from unit magnitude is 2.66D-15 for 48. Iteration 1 A*A^-1 deviation from orthogonality is 1.72D-15 for 739 71. Iteration 1 A^-1*A deviation from unit magnitude is 2.55D-15 for 229. Iteration 1 A^-1*A deviation from orthogonality is 1.33D-15 for 722 542. Error on total polarization charges = 0.00893 SCF Done: E(RB3LYP) = -229.177542197 A.U. after 1 cycles NFock= 1 Conv=0.75D-09 -V/T= 2.0037 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 132 NBasis= 132 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 132 NOA= 16 NOB= 16 NVA= 116 NVB= 116 **** Warning!!: The largest alpha MO coefficient is 0.25648575D+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= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=58325762. There are 24 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 24. 24 vectors produced by pass 0 Test12= 7.73D-15 4.17D-09 XBig12= 2.72D+01 2.91D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 7.73D-15 4.17D-09 XBig12= 4.34D+00 6.03D-01. 24 vectors produced by pass 2 Test12= 7.73D-15 4.17D-09 XBig12= 1.11D-01 7.65D-02. 24 vectors produced by pass 3 Test12= 7.73D-15 4.17D-09 XBig12= 5.39D-04 3.73D-03. 24 vectors produced by pass 4 Test12= 7.73D-15 4.17D-09 XBig12= 1.41D-06 1.66D-04. 18 vectors produced by pass 5 Test12= 7.73D-15 4.17D-09 XBig12= 2.37D-09 7.62D-06. 6 vectors produced by pass 6 Test12= 7.73D-15 4.17D-09 XBig12= 2.87D-12 3.09D-07. 1 vectors produced by pass 7 Test12= 7.73D-15 4.17D-09 XBig12= 3.44D-15 1.13D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 145 with 24 vectors. Isotropic polarizability for W= 0.000000 39.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') Virtual (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.18110 -19.12792 -10.32040 -10.18329 -1.12261 Alpha occ. eigenvalues -- -1.03332 -0.76685 -0.62472 -0.50887 -0.49245 Alpha occ. eigenvalues -- -0.48106 -0.41802 -0.41033 -0.40010 -0.34071 Alpha occ. eigenvalues -- -0.29801 Alpha virt. eigenvalues -- -0.01196 -0.00060 0.03104 0.04684 0.05531 Alpha virt. eigenvalues -- 0.06513 0.07655 0.08739 0.11690 0.13642 Alpha virt. eigenvalues -- 0.14342 0.16125 0.18059 0.21290 0.21652 Alpha virt. eigenvalues -- 0.22541 0.23120 0.25493 0.26511 0.28351 Alpha virt. eigenvalues -- 0.29683 0.31763 0.33437 0.41375 0.43422 Alpha virt. eigenvalues -- 0.45312 0.49246 0.52015 0.54003 0.55372 Alpha virt. eigenvalues -- 0.59829 0.61326 0.64012 0.65239 0.68588 Alpha virt. eigenvalues -- 0.74565 0.77817 0.82810 0.92753 0.96954 Alpha virt. eigenvalues -- 0.97985 1.00110 1.01290 1.06286 1.07624 Alpha virt. eigenvalues -- 1.10645 1.12580 1.13648 1.15346 1.26235 Alpha virt. eigenvalues -- 1.30446 1.37847 1.40732 1.43969 1.49941 Alpha virt. eigenvalues -- 1.53982 1.55346 1.64691 1.67583 1.75127 Alpha virt. eigenvalues -- 1.83218 1.89384 1.89490 1.94495 2.03408 Alpha virt. eigenvalues -- 2.09732 2.11286 2.20441 2.22500 2.30050 Alpha virt. eigenvalues -- 2.35628 2.35882 2.43471 2.49394 2.57834 Alpha virt. eigenvalues -- 2.62166 2.65831 2.70149 2.81618 2.82700 Alpha virt. eigenvalues -- 2.89969 3.11261 3.15362 3.28403 3.31499 Alpha virt. eigenvalues -- 3.33381 3.33741 3.44363 3.45122 3.48836 Alpha virt. eigenvalues -- 3.58119 3.67283 3.85133 4.19567 4.24825 Alpha virt. eigenvalues -- 4.36658 4.94584 5.03336 5.18191 5.40712 Alpha virt. eigenvalues -- 5.74853 6.07397 6.74324 6.79492 6.82920 Alpha virt. eigenvalues -- 6.94643 6.97835 7.06750 7.12293 7.19534 Alpha virt. eigenvalues -- 7.26309 7.33502 23.96760 24.03304 49.90718 Alpha virt. eigenvalues -- 49.97862 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.037637 0.252920 -0.125562 0.016525 -0.033363 0.439192 2 C 0.252920 4.614993 0.347133 -0.032010 0.404296 -0.062097 3 O -0.125562 0.347133 7.989873 0.285166 -0.093766 0.006155 4 H 0.016525 -0.032010 0.285166 0.384906 0.022647 -0.000479 5 O -0.033363 0.404296 -0.093766 0.022647 8.234477 -0.000060 6 H 0.439192 -0.062097 0.006155 -0.000479 -0.000060 0.513873 7 H 0.398377 -0.030523 0.000647 -0.000127 0.000505 -0.023249 8 H 0.398377 -0.030523 0.000647 -0.000127 0.000505 -0.023249 7 8 1 C 0.398377 0.398377 2 C -0.030523 -0.030523 3 O 0.000647 0.000647 4 H -0.000127 -0.000127 5 O 0.000505 0.000505 6 H -0.023249 -0.023249 7 H 0.518016 -0.023849 8 H -0.023849 0.518016 Mulliken charges: 1 1 C -0.384103 2 C 0.535812 3 O -0.410293 4 H 0.323500 5 O -0.535240 6 H 0.149915 7 H 0.160205 8 H 0.160205 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086222 2 C 0.535812 3 O -0.086793 5 O -0.535240 APT charges: 1 1 C -0.104122 2 C 1.492956 3 O -0.883555 4 H 0.348672 5 O -0.976375 6 H 0.032638 7 H 0.044893 8 H 0.044893 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.018302 2 C 1.492956 3 O -0.534883 5 O -0.976375 Electronic spatial extent (au): = 253.9612 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4558 Y= -2.2538 Z= -0.0000 Tot= 2.2995 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.8305 YY= -28.0835 ZZ= -23.3458 XY= -4.3360 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.9228 YY= -4.3302 ZZ= 0.4075 XY= -4.3360 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -11.4947 YYY= -6.8070 ZZZ= 0.0000 XYY= -1.2196 XXY= 4.3904 XXZ= -0.0000 XZZ= -0.9610 YZZ= -0.5032 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -118.8637 YYYY= -149.3810 ZZZZ= -28.2330 XXXY= 3.1557 XXXZ= 0.0000 YYYX= 8.4042 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -49.2223 XXZZ= -30.2389 YYZZ= -26.1209 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 2.5460 N-N= 1.211355553469D+02 E-N=-7.804140712995D+02 KE= 2.283348057599D+02 Symmetry A' KE= 2.179351707542D+02 Symmetry A" KE= 1.039963500572D+01 Exact polarizability: 42.848 0.575 46.664 0.000 0.000 30.097 Approx polarizability: 45.219 3.487 53.762 -0.000 0.000 34.076 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 --- -15.6190 -9.2473 -0.0015 -0.0014 -0.0013 16.9163 Low frequencies --- 67.4053 431.3654 544.0033 Diagonal vibrational polarizability: 15.7290080 7.2478751 15.7793440 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 -- 67.3044 431.3634 544.0009 Red. masses -- 1.0855 2.9054 1.3622 Frc consts -- 0.0029 0.3185 0.2375 IR Inten -- 0.3691 7.0555 60.2203 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.16 -0.11 -0.00 0.00 -0.00 0.02 2 6 -0.00 -0.00 0.01 0.08 0.13 -0.00 0.00 -0.00 -0.17 3 8 -0.00 0.00 0.05 0.19 -0.11 0.00 -0.00 0.00 -0.01 4 1 -0.00 0.00 -0.01 -0.02 -0.30 0.00 0.00 0.00 0.84 5 8 0.00 -0.00 -0.05 -0.07 0.16 -0.00 -0.00 -0.00 0.04 6 1 -0.00 0.00 0.53 0.04 -0.56 0.00 -0.00 0.00 0.23 7 1 -0.32 -0.38 -0.32 -0.47 -0.07 -0.01 -0.25 0.18 0.11 8 1 0.32 0.38 -0.32 -0.47 -0.07 0.01 0.25 -0.18 0.11 4 5 6 A' A" A' Frequencies -- 583.3671 647.5906 863.6980 Red. masses -- 4.3083 1.7277 3.9479 Frc consts -- 0.8638 0.4269 1.7352 IR Inten -- 57.5625 118.5121 6.3613 Atom AN X Y Z X Y Z X Y Z 1 6 -0.17 0.21 0.00 0.00 -0.00 0.04 -0.23 0.22 -0.00 2 6 -0.12 0.07 -0.00 -0.00 0.00 0.19 0.04 -0.16 0.00 3 8 -0.04 -0.22 -0.00 0.00 0.00 -0.12 0.23 0.08 -0.00 4 1 -0.43 -0.56 0.00 -0.00 -0.00 0.82 0.50 0.32 0.00 5 8 0.32 -0.00 0.00 -0.00 0.00 -0.08 -0.06 -0.19 -0.00 6 1 -0.23 0.32 -0.00 0.00 -0.00 -0.17 -0.28 0.31 0.00 7 1 -0.11 0.20 -0.00 0.23 -0.23 -0.11 -0.26 0.23 -0.00 8 1 -0.11 0.20 0.00 -0.23 0.23 -0.11 -0.26 0.23 0.00 7 8 9 A' A" A' Frequencies -- 999.4475 1067.3184 1194.9517 Red. masses -- 1.6633 1.8193 2.0407 Frc consts -- 0.9789 1.2211 1.7168 IR Inten -- 121.1595 13.5386 333.3406 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.14 0.00 -0.00 -0.00 -0.17 -0.10 -0.04 0.00 2 6 -0.10 0.02 -0.00 -0.00 0.00 0.20 0.18 0.00 -0.00 3 8 0.12 0.05 0.00 0.00 0.00 -0.03 -0.11 -0.12 0.00 4 1 -0.16 -0.19 -0.00 -0.00 -0.00 -0.00 0.60 0.51 0.00 5 8 -0.00 0.04 0.00 0.00 0.00 -0.04 0.01 0.09 0.00 6 1 -0.38 0.52 -0.00 -0.00 0.00 0.38 -0.29 0.36 -0.00 7 1 0.46 -0.12 0.08 -0.36 0.48 0.15 0.17 0.05 0.10 8 1 0.46 -0.12 -0.08 0.36 -0.48 0.15 0.17 0.05 -0.10 10 11 12 A' A' A' Frequencies -- 1337.0290 1405.0431 1459.4543 Red. masses -- 1.7528 1.4638 1.0565 Frc consts -- 1.8462 1.7026 1.3259 IR Inten -- 55.4556 68.9023 31.3083 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 0.00 -0.12 0.11 -0.00 0.05 0.02 0.00 2 6 0.23 0.00 -0.00 0.11 0.00 0.00 0.03 -0.02 0.00 3 8 -0.05 0.06 0.00 -0.02 0.02 -0.00 -0.00 0.00 -0.00 4 1 -0.61 -0.46 0.00 -0.19 -0.14 -0.00 -0.04 -0.03 -0.00 5 8 -0.04 -0.05 0.00 -0.02 -0.02 0.00 -0.00 0.02 0.00 6 1 -0.17 0.31 -0.00 0.12 -0.40 0.00 -0.18 0.47 -0.00 7 1 -0.13 0.25 0.18 0.42 -0.35 -0.25 -0.29 -0.41 -0.34 8 1 -0.13 0.25 -0.18 0.42 -0.35 0.25 -0.29 -0.41 0.34 13 14 15 A" A' A' Frequencies -- 1465.4705 1756.9371 3052.5530 Red. masses -- 1.0437 8.7960 1.0371 Frc consts -- 1.3207 15.9973 5.6936 IR Inten -- 14.1126 599.1832 0.7845 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.05 0.03 -0.07 -0.00 -0.02 0.05 0.00 2 6 0.00 0.00 -0.03 0.01 0.68 0.00 0.00 -0.00 0.00 3 8 -0.00 0.00 0.00 0.00 -0.06 -0.00 -0.00 0.00 -0.00 4 1 -0.00 -0.00 0.01 0.38 0.29 -0.00 0.00 -0.00 -0.00 5 8 -0.00 -0.00 0.00 -0.06 -0.41 -0.00 -0.00 -0.00 0.00 6 1 -0.00 0.00 0.72 -0.09 0.24 -0.00 0.37 0.18 0.00 7 1 0.49 0.03 0.05 0.01 -0.16 -0.08 -0.07 -0.37 0.52 8 1 -0.49 -0.03 0.05 0.01 -0.16 0.08 -0.07 -0.37 -0.52 16 17 18 A" A' A' Frequencies -- 3110.1440 3159.0333 3735.9022 Red. masses -- 1.0999 1.1030 1.0646 Frc consts -- 6.2684 6.4852 8.7541 IR Inten -- 3.2243 7.8589 109.8477 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.09 -0.07 -0.06 0.00 -0.00 0.00 -0.00 2 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 3 8 0.00 0.00 0.00 0.00 -0.00 0.00 0.04 -0.05 -0.00 4 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.67 0.74 0.00 5 8 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 6 1 0.00 0.00 -0.02 0.83 0.39 0.00 -0.00 -0.00 0.00 7 1 -0.08 -0.42 0.56 0.02 0.15 -0.23 -0.00 -0.00 0.00 8 1 0.08 0.42 0.56 0.02 0.15 0.23 -0.00 -0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 8 and mass 15.99491 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 8 and mass 15.99491 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: 60.02113 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 158.640655 190.738466 338.229400 X 0.776927 0.629590 0.000000 Y -0.629590 0.776927 0.000000 Z 0.000000 -0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.54598 0.45410 0.25608 Rotational constants (GHZ): 11.37628 9.46186 5.33585 Zero-point vibrational energy 160781.7 (Joules/Mol) 38.42776 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 96.84 620.64 782.70 839.34 931.74 (Kelvin) 1242.67 1437.98 1535.63 1719.27 1923.69 2021.54 2099.83 2108.49 2527.84 4391.94 4474.80 4545.14 5375.13 Zero-point correction= 0.061239 (Hartree/Particle) Thermal correction to Energy= 0.065823 Thermal correction to Enthalpy= 0.066767 Thermal correction to Gibbs Free Energy= 0.033996 Sum of electronic and zero-point Energies= -229.116304 Sum of electronic and thermal Energies= -229.111719 Sum of electronic and thermal Enthalpies= -229.110775 Sum of electronic and thermal Free Energies= -229.143547 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 41.305 14.369 68.974 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.196 Rotational 0.889 2.981 23.841 Vibrational 39.527 8.407 6.936 Vibration 1 0.598 1.970 4.231 Vibration 2 0.792 1.402 0.854 Vibration 3 0.899 1.153 0.557 Vibration 4 0.940 1.067 0.479 Q Log10(Q) Ln(Q) Total Bot 0.230725D-15 -15.636905 -36.005303 Total V=0 0.339500D+13 12.530840 28.853325 Vib (Bot) 0.348584D-27 -27.457692 -63.223673 Vib (Bot) 1 0.306543D+01 0.486491 1.120187 Vib (Bot) 2 0.403495D+00 -0.394162 -0.907591 Vib (Bot) 3 0.290137D+00 -0.537398 -1.237404 Vib (Bot) 4 0.260329D+00 -0.584477 -1.345807 Vib (V=0) 0.512923D+01 0.710052 1.634955 Vib (V=0) 1 0.360594D+01 0.557018 1.282582 Vib (V=0) 2 0.114250D+01 0.057857 0.133220 Vib (V=0) 3 0.107808D+01 0.032652 0.075184 Vib (V=0) 4 0.106371D+01 0.026824 0.061765 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.182772D+08 7.261910 16.721166 Rotational 0.362141D+05 4.558878 10.497204 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000044612 -0.000000000 -0.000076159 2 6 0.000026849 0.000000000 0.000270801 3 8 -0.000024928 0.000000000 -0.000072980 4 1 -0.000021216 -0.000000000 0.000003420 5 8 0.000048029 0.000000000 -0.000140692 6 1 -0.000013034 0.000000000 0.000048015 7 1 0.000014456 -0.000004460 -0.000016203 8 1 0.000014456 0.000004460 -0.000016203 ------------------------------------------------------------------- Cartesian Forces: Max 0.000270801 RMS 0.000068864 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000120677 RMS 0.000047690 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 --- 0.00027 0.01844 0.04742 0.05407 0.05486 Eigenvalues --- 0.12345 0.13294 0.13848 0.15211 0.20518 Eigenvalues --- 0.25085 0.33595 0.33712 0.34415 0.35142 Eigenvalues --- 0.38973 0.50677 0.83186 Angle between quadratic step and forces= 28.94 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00042229 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 2.97D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83343 0.00006 0.00000 0.00033 0.00033 2.83376 R2 2.05298 -0.00001 0.00000 -0.00002 -0.00002 2.05296 R3 2.06259 0.00001 0.00000 0.00003 0.00003 2.06262 R4 2.06259 0.00001 0.00000 0.00003 0.00003 2.06262 R5 2.55120 -0.00007 0.00000 -0.00028 -0.00028 2.55092 R6 2.28760 -0.00012 0.00000 -0.00013 -0.00013 2.28747 R7 1.83574 0.00001 0.00000 0.00004 0.00004 1.83578 A1 1.91953 -0.00007 0.00000 -0.00061 -0.00061 1.91892 A2 1.91480 0.00003 0.00000 0.00021 0.00021 1.91502 A3 1.91480 0.00003 0.00000 0.00021 0.00021 1.91502 A4 1.91925 0.00002 0.00000 0.00018 0.00018 1.91944 A5 1.91925 0.00002 0.00000 0.00018 0.00018 1.91944 A6 1.87573 -0.00002 0.00000 -0.00017 -0.00017 1.87556 A7 1.95560 0.00003 0.00000 0.00028 0.00028 1.95588 A8 2.19621 -0.00012 0.00000 -0.00065 -0.00065 2.19557 A9 2.13137 0.00009 0.00000 0.00037 0.00037 2.13174 A10 1.88554 -0.00005 0.00000 -0.00016 -0.00016 1.88537 D1 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D3 -1.02841 -0.00000 0.00000 -0.00002 -0.00002 -1.02843 D4 2.11319 -0.00000 0.00000 -0.00002 -0.00002 2.11316 D5 1.02841 0.00000 0.00000 0.00002 0.00002 1.02843 D6 -2.11319 0.00000 0.00000 0.00002 0.00002 -2.11316 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000121 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.001301 0.001800 YES RMS Displacement 0.000422 0.001200 YES Predicted change in Energy=-1.246517D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4994 -DE/DX = 0.0001 ! ! R2 R(1,6) 1.0864 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0915 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0915 -DE/DX = 0.0 ! ! R5 R(2,3) 1.35 -DE/DX = -0.0001 ! ! R6 R(2,5) 1.2105 -DE/DX = -0.0001 ! ! R7 R(3,4) 0.9714 -DE/DX = 0.0 ! ! A1 A(2,1,6) 109.9808 -DE/DX = -0.0001 ! ! A2 A(2,1,7) 109.71 -DE/DX = 0.0 ! ! A3 A(2,1,8) 109.71 -DE/DX = 0.0 ! ! A4 A(6,1,7) 109.9651 -DE/DX = 0.0 ! ! A5 A(6,1,8) 109.9651 -DE/DX = 0.0 ! ! A6 A(7,1,8) 107.4716 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.0478 -DE/DX = 0.0 ! ! A8 A(1,2,5) 125.8338 -DE/DX = -0.0001 ! ! A9 A(3,2,5) 122.1184 -DE/DX = 0.0001 ! ! A10 A(2,3,4) 108.0333 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,5) 0.0 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -58.9233 -DE/DX = 0.0 ! ! D4 D(7,1,2,5) 121.0767 -DE/DX = 0.0 ! ! D5 D(8,1,2,3) 58.9233 -DE/DX = 0.0 ! ! D6 D(8,1,2,5) -121.0767 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D8 D(5,2,3,4) 0.0 -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 0.904680D+00 0.229947D+01 0.767019D+01 x 0.751389D+00 0.190984D+01 0.637055D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.503844D+00 -0.128064D+01 -0.427177D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.398696D+02 0.590806D+01 0.657360D+01 aniso 0.150602D+02 0.223169D+01 0.248309D+01 xx 0.453126D+02 0.671463D+01 0.747104D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.300967D+02 0.445988D+01 0.496228D+01 zx -0.191366D+01 -0.283575D+00 -0.315519D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.441993D+02 0.654967D+01 0.728749D+01 ---------------------------------------------------------------------- Dipole orientation: 6 0.00043400 -0.00000000 -0.00242104 6 2.35668610 0.00000000 -1.57607994 8 4.46636707 0.00000000 -0.14155456 1 5.91783036 0.00000000 -1.26548005 8 2.44036191 0.00000000 -3.86214888 1 -1.65451518 -0.00000000 -1.21728299 1 -0.02137670 -1.66306578 1.21742902 1 -0.02137670 1.66306578 1.21742902 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.904680D+00 0.229947D+01 0.767019D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.904680D+00 0.229947D+01 0.767019D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.398696D+02 0.590806D+01 0.657360D+01 aniso 0.150602D+02 0.223169D+01 0.248309D+01 xx 0.427743D+02 0.633849D+01 0.705252D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.300967D+02 0.445988D+01 0.496228D+01 zx -0.211577D+00 -0.313524D-01 -0.348843D-01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.467377D+02 0.692581D+01 0.770600D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C2H4O2\BESSELMAN\01-Jan -2025\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+ G(2d,p) Freq\\C2H4O2 (H2O)\\0,1\C,-0.0009361682,0.,0.0009042664\C,0.00 18443522,0.,1.500288341\O,1.2540917488,0.,2.0047433006\H,1.1878806883, 0.,2.9739178879\O,-0.9782514177,0.,2.2108044433\H,-1.0226222816,0.,-0. 3684284788\H,0.5287754598,0.880056512,-0.3681903067\H,0.5287754598,-0. 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1303,0.,-0.00004801,-0.00001446,0.00000446,0.00001620,-0.00001446,-0.0 0000446,0.00001620\\\@ The archive entry for this job was punched. YOU CANNOT THROW TO THE GROUND THE LETTERS OF THE GREEK ALPHABET AND PICK UP THE ILIAD. - RUFUS CHOATE, 1799-1859 Job cpu time: 0 days 0 hours 2 minutes 8.3 seconds. Elapsed time: 0 days 0 hours 2 minutes 9.5 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Wed Jan 1 09:12:45 2025.