Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/350725/Gau-4522.inp" -scrdir="/scratch/webmo-13362/350725/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 4523. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 20-Mar-2019 ****************************************** ------------------------------------------------------------------- #N MP2/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Connectivity ------------------------------------------------------------------- 1/14=-1,18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=9,16=1,25=1,30=1,70=2201,71=1,72=1/1,2,3; 4//1; 5/5=2,38=5,53=1/2; 8/6=4,10=2/1; 9/15=2,16=-3/6; 10/5=1/2; 6/7=2,8=2,9=2,10=2/1; 7/12=2/1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=9,16=1,25=1,30=1,70=2205,71=1,72=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=1/2; 8/6=4,10=2/1; 9/15=2,16=-3/6; 10/5=1/2; 7/12=2/1,2,3,16; 1/14=-1,18=20,19=15/3(-8); 2/9=110/2; 6/7=2,8=2,9=2,10=2/1; 99//99; ----------- Acetic Acid ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 O 2 B2 1 A1 O 2 B3 1 A2 3 D1 0 H 4 B4 2 A3 1 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 1.5017 B2 1.21795 B3 1.36282 B4 0.9793 B5 1.09244 B6 1.08872 B7 1.09242 A1 126.44258 A2 110.97619 A3 105.39078 A4 109.72357 A5 109.26252 A6 109.72442 D1 -179.98099 D2 179.99151 D3 -120.98082 D4 -0.05968 D5 120.86171 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5017 estimate D2E/DX2 ! ! R2 R(1,6) 1.0924 estimate D2E/DX2 ! ! R3 R(1,7) 1.0887 estimate D2E/DX2 ! ! R4 R(1,8) 1.0924 estimate D2E/DX2 ! ! R5 R(2,3) 1.218 estimate D2E/DX2 ! ! R6 R(2,4) 1.3628 estimate D2E/DX2 ! ! R7 R(4,5) 0.9793 estimate D2E/DX2 ! ! A1 A(2,1,6) 109.7236 estimate D2E/DX2 ! ! A2 A(2,1,7) 109.2625 estimate D2E/DX2 ! ! A3 A(2,1,8) 109.7244 estimate D2E/DX2 ! ! A4 A(6,1,7) 110.1999 estimate D2E/DX2 ! ! A5 A(6,1,8) 107.713 estimate D2E/DX2 ! ! A6 A(7,1,8) 110.1997 estimate D2E/DX2 ! ! A7 A(1,2,3) 126.4426 estimate D2E/DX2 ! ! A8 A(1,2,4) 110.9762 estimate D2E/DX2 ! ! A9 A(3,2,4) 122.5812 estimate D2E/DX2 ! ! A10 A(2,4,5) 105.3908 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -120.9808 estimate D2E/DX2 ! ! D2 D(6,1,2,4) 59.0382 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -0.0597 estimate D2E/DX2 ! ! D4 D(7,1,2,4) 179.9593 estimate D2E/DX2 ! ! D5 D(8,1,2,3) 120.8617 estimate D2E/DX2 ! ! D6 D(8,1,2,4) -59.1193 estimate D2E/DX2 ! ! D7 D(1,2,4,5) 179.9915 estimate D2E/DX2 ! ! D8 D(3,2,4,5) 0.0097 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 1.501704 3 8 0 0.979784 0.000000 2.225187 4 8 0 -1.272507 -0.000422 1.989567 5 1 0 -1.177192 -0.000531 2.964214 6 1 0 -0.529345 0.881646 -0.368680 7 1 0 1.027769 0.001071 -0.359165 8 1 0 -0.527498 -0.882724 -0.368689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501704 0.000000 3 O 2.431344 1.217951 0.000000 4 O 2.361705 1.362822 2.264581 0.000000 5 H 3.189412 1.877423 2.280067 0.979297 0.000000 6 H 1.092443 2.134442 3.127765 2.625198 3.508009 7 H 1.088719 2.125828 2.584798 3.287524 3.988321 8 H 1.092422 2.134438 3.127186 2.625807 3.508362 6 7 8 6 H 0.000000 7 H 1.788884 0.000000 8 H 1.764371 1.788865 0.000000 Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.394485 -0.099450 0.000017 2 6 0 -0.090224 0.125836 -0.000109 3 8 0 -0.658532 1.203069 0.000030 4 8 0 -0.763468 -1.059080 0.000013 5 1 0 -1.712786 -0.818627 0.000059 6 1 0 1.679680 -0.677948 -0.881706 7 1 0 1.903772 0.862805 -0.000814 8 1 0 1.679765 -0.676456 0.882664 --------------------------------------------------------------------- Rotational constants (GHZ): 11.1729445 9.4622981 5.2916618 Standard basis: 6-31G(d) (6D, 7F) There are 68 symmetry adapted cartesian basis functions of A symmetry. There are 68 symmetry adapted basis functions of A symmetry. 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.5842735573 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 8. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.394485 -0.099450 0.000017 2 C 2 1.9255 1.100 -0.090224 0.125836 -0.000109 3 O 3 1.7500 1.100 -0.658532 1.203069 0.000030 4 O 4 1.7500 1.100 -0.763468 -1.059080 0.000013 5 H 5 1.4430 1.100 -1.712786 -0.818627 0.000059 6 H 6 1.4430 1.100 1.679680 -0.677948 -0.881706 7 H 7 1.4430 1.100 1.903772 0.862805 -0.000814 8 H 8 1.4430 1.100 1.679765 -0.676456 0.882664 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 4.56D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6469166. 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= 2056752. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 636. Iteration 1 A*A^-1 deviation from orthogonality is 3.98D-15 for 733 4. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 360. Iteration 1 A^-1*A deviation from orthogonality is 1.43D-10 for 732 716. Iteration 2 A*A^-1 deviation from unit magnitude is 6.66D-15 for 158. Iteration 2 A*A^-1 deviation from orthogonality is 3.98D-15 for 728 108. Iteration 2 A^-1*A deviation from unit magnitude is 1.33D-15 for 251. Iteration 2 A^-1*A deviation from orthogonality is 4.27D-16 for 770 113. Error on total polarization charges = 0.00341 SCF Done: E(RHF) = -227.815205075 A.U. after 13 cycles NFock= 13 Conv=0.48D-08 -V/T= 2.0032 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 5 68 NBasis= 68 NAE= 16 NBE= 16 NFC= 4 NFV= 0 NROrb= 64 NOA= 12 NOB= 12 NVA= 52 NVB= 52 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 5 to 16 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2409956119D-01 E2= -0.8070731953D-01 alpha-beta T2 = 0.1336214711D+00 E2= -0.4487185656D+00 beta-beta T2 = 0.2409956119D-01 E2= -0.8070731953D-01 ANorm= 0.1087115722D+01 E2 = -0.6101332046D+00 EUMP2 = -0.22842533827991D+03 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 canonical form, NReq=5767627. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=8.09D-03 Max=1.47D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.65D-03 Max=2.02D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=7.76D-04 Max=6.07D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=3.00D-04 Max=2.53D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.33D-05 Max=9.60D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.47D-05 Max=3.21D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=8.55D-06 Max=1.17D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.69D-06 Max=1.69D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=4.42D-07 Max=3.47D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.32D-07 Max=9.48D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.97D-08 Max=1.18D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=2.59D-09 Max=1.78D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=4.64D-10 Max=4.00D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=6.88D-11 Max=5.19D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 13 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.62000 -20.56472 -11.40003 -11.24024 -1.45958 Alpha occ. eigenvalues -- -1.35884 -1.02275 -0.81457 -0.70674 -0.67576 Alpha occ. eigenvalues -- -0.64442 -0.58232 -0.56616 -0.55405 -0.48393 Alpha occ. eigenvalues -- -0.45704 Alpha virt. eigenvalues -- 0.17678 0.23420 0.26738 0.31234 0.33274 Alpha virt. eigenvalues -- 0.39650 0.46958 0.50527 0.73651 0.76514 Alpha virt. eigenvalues -- 0.80755 0.82040 0.83218 0.91683 0.99798 Alpha virt. eigenvalues -- 1.05678 1.09128 1.12290 1.15496 1.20499 Alpha virt. eigenvalues -- 1.21111 1.23636 1.31574 1.32185 1.34478 Alpha virt. eigenvalues -- 1.59911 1.63536 1.65894 1.74858 1.83117 Alpha virt. eigenvalues -- 2.00435 2.02647 2.08639 2.09140 2.12771 Alpha virt. eigenvalues -- 2.19653 2.28484 2.35197 2.51883 2.54763 Alpha virt. eigenvalues -- 2.64781 2.76170 2.78588 2.96450 3.03324 Alpha virt. eigenvalues -- 3.15748 3.30932 3.41819 4.20022 4.42136 Alpha virt. eigenvalues -- 4.56414 4.84477 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.233561 0.362187 -0.067012 -0.095357 0.006656 0.374920 2 C 0.362187 4.102285 0.588966 0.282680 -0.009337 -0.026861 3 O -0.067012 0.588966 8.163622 -0.081591 0.007823 0.001081 4 O -0.095357 0.282680 -0.081591 8.358516 0.242836 0.001918 5 H 0.006656 -0.009337 0.007823 0.242836 0.268029 -0.000230 6 H 0.374920 -0.026861 0.001081 0.001918 -0.000230 0.465122 7 H 0.383799 -0.037127 0.002576 0.003004 -0.000188 -0.017865 8 H 0.374932 -0.026850 0.001075 0.001915 -0.000230 -0.019983 7 8 1 C 0.383799 0.374932 2 C -0.037127 -0.026850 3 O 0.002576 0.001075 4 O 0.003004 0.001915 5 H -0.000188 -0.000230 6 H -0.017865 -0.019983 7 H 0.472050 -0.017855 8 H -0.017855 0.465051 Mulliken charges: 1 1 C -0.573686 2 C 0.764058 3 O -0.616540 4 O -0.713921 5 H 0.484641 6 H 0.221897 7 H 0.211606 8 H 0.221946 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.081763 2 C 0.764058 3 O -0.616540 4 O -0.229280 Electronic spatial extent (au): = 254.6787 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0324 Y= -1.9658 Z= -0.0001 Tot= 2.2204 Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.3143 YY= -29.3558 ZZ= -22.8062 XY= 2.5685 XZ= 0.0003 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.1778 YY= -5.8637 ZZ= 0.6859 XY= 2.5685 XZ= 0.0003 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -12.1362 YYY= -2.7182 ZZZ= 0.0024 XYY= 2.0566 XXY= -5.6267 XXZ= 0.0012 XZZ= -0.8758 YZZ= -0.8144 YYZ= -0.0015 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -139.8107 YYYY= -126.6290 ZZZZ= -25.0269 XXXY= 11.8664 XXXZ= 0.0004 YYYX= 4.6339 YYYZ= 0.0008 ZZZX= 0.0042 ZZZY= -0.0008 XXYY= -43.1501 XXZZ= -29.8949 YYZZ= -23.6837 XXYZ= -0.0018 YYXZ= -0.0035 ZZXY= -1.1961 N-N= 1.205842735573D+02 E-N=-7.776354685272D+02 KE= 2.270815294585D+02 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=2. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 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 0.000768602 0.000035461 0.000982818 2 6 -0.007286155 -0.000042687 -0.004208591 3 8 0.003091017 0.000014817 0.002393349 4 8 0.004806596 0.000013436 -0.000653955 5 1 -0.001708795 -0.000002085 0.001755321 6 1 0.000288371 0.000086611 0.000142957 7 1 -0.000241024 -0.000003337 -0.000557555 8 1 0.000281388 -0.000102216 0.000145655 ------------------------------------------------------------------- Cartesian Forces: Max 0.007286155 RMS 0.002215156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003909614 RMS 0.001272321 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 --- 0.00743 0.01079 0.02184 0.07469 0.07538 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.25000 Eigenvalues --- 0.25000 0.32199 0.34532 0.34534 0.34961 Eigenvalues --- 0.51522 0.52381 0.96297 RFO step: Lambda=-1.27471971D-04 EMin= 7.43410052D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00613992 RMS(Int)= 0.00005406 Iteration 2 RMS(Cart)= 0.00005171 RMS(Int)= 0.00000065 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000065 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83781 -0.00071 0.00000 -0.00221 -0.00221 2.83560 R2 2.06442 -0.00012 0.00000 -0.00034 -0.00034 2.06408 R3 2.05738 -0.00005 0.00000 -0.00013 -0.00013 2.05725 R4 2.06438 -0.00010 0.00000 -0.00029 -0.00029 2.06409 R5 2.30159 0.00391 0.00000 0.00406 0.00406 2.30565 R6 2.57536 -0.00251 0.00000 -0.00478 -0.00478 2.57058 R7 1.85060 0.00159 0.00000 0.00308 0.00308 1.85368 A1 1.91504 -0.00026 0.00000 -0.00157 -0.00157 1.91347 A2 1.90699 0.00091 0.00000 0.00559 0.00559 1.91258 A3 1.91505 -0.00028 0.00000 -0.00169 -0.00169 1.91336 A4 1.92335 -0.00034 0.00000 -0.00222 -0.00221 1.92114 A5 1.87995 0.00030 0.00000 0.00202 0.00202 1.88197 A6 1.92335 -0.00034 0.00000 -0.00225 -0.00225 1.92110 A7 2.20684 -0.00057 0.00000 -0.00228 -0.00228 2.20456 A8 1.93690 0.00133 0.00000 0.00531 0.00531 1.94221 A9 2.13945 -0.00076 0.00000 -0.00303 -0.00303 2.13641 A10 1.83942 0.00345 0.00000 0.02154 0.02154 1.86096 D1 -2.11151 0.00002 0.00000 0.00088 0.00088 -2.11064 D2 1.03041 0.00001 0.00000 -0.00032 -0.00032 1.03009 D3 -0.00104 0.00001 0.00000 0.00068 0.00068 -0.00036 D4 3.14088 0.00000 0.00000 -0.00051 -0.00051 3.14037 D5 2.10943 -0.00001 0.00000 0.00036 0.00036 2.10979 D6 -1.03183 -0.00003 0.00000 -0.00083 -0.00084 -1.03266 D7 3.14144 0.00000 0.00000 0.00051 0.00051 -3.14123 D8 0.00017 -0.00001 0.00000 -0.00063 -0.00063 -0.00046 Item Value Threshold Converged? Maximum Force 0.003910 0.000450 NO RMS Force 0.001272 0.000300 NO Maximum Displacement 0.022136 0.001800 NO RMS Displacement 0.006130 0.001200 NO Predicted change in Energy=-6.377530D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001283 -0.000026 -0.000709 2 6 0 0.000140 -0.000426 1.499827 3 8 0 0.982747 0.000087 2.223100 4 8 0 -1.267776 -0.000374 1.992554 5 1 0 -1.188906 -0.000303 2.970302 6 1 0 -0.527852 0.882153 -0.367886 7 1 0 1.027238 0.001179 -0.364809 8 1 0 -0.525864 -0.883251 -0.368241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500536 0.000000 3 O 2.430760 1.220099 0.000000 4 O 2.362965 1.360290 2.262301 0.000000 5 H 3.200540 1.891065 2.296604 0.980925 0.000000 6 H 1.092265 2.132152 3.126205 2.626408 3.515569 7 H 1.088648 2.128802 2.588291 3.290023 4.004281 8 H 1.092269 2.132073 3.125898 2.627405 3.516404 6 7 8 6 H 0.000000 7 H 1.787298 0.000000 8 H 1.765406 1.787276 0.000000 Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.394415 -0.106510 -0.000056 2 6 0 -0.088271 0.124244 0.000279 3 8 0 -0.651010 1.206818 -0.000072 4 8 0 -0.771016 -1.052297 -0.000042 5 1 0 -1.724831 -0.823279 -0.000140 6 1 0 1.675477 -0.685866 -0.882323 7 1 0 1.912687 0.850855 -0.001044 8 1 0 1.676006 -0.684285 0.883082 --------------------------------------------------------------------- Rotational constants (GHZ): 11.1874320 9.4500480 5.2912753 Standard basis: 6-31G(d) (6D, 7F) There are 68 symmetry adapted cartesian basis functions of A symmetry. There are 68 symmetry adapted basis functions of A symmetry. 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.5654685794 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 8. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.394415 -0.106510 -0.000056 2 C 2 1.9255 1.100 -0.088271 0.124244 0.000279 3 O 3 1.7500 1.100 -0.651010 1.206818 -0.000072 4 O 4 1.7500 1.100 -0.771016 -1.052297 -0.000042 5 H 5 1.4430 1.100 -1.724831 -0.823279 -0.000140 6 H 6 1.4430 1.100 1.675477 -0.685866 -0.882323 7 H 7 1.4430 1.100 1.912687 0.850855 -0.001044 8 H 8 1.4430 1.100 1.676006 -0.684285 0.883082 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 4.58D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "/scratch/webmo-13362/350725/Gau-4523.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000003 -0.000011 0.002917 Ang= 0.33 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6469166. 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= 2056752. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 406. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 730 23. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 259. Iteration 1 A^-1*A deviation from orthogonality is 1.33D-13 for 801 733. Error on total polarization charges = 0.00341 SCF Done: E(RHF) = -227.815320231 A.U. after 10 cycles NFock= 10 Conv=0.61D-08 -V/T= 2.0033 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 5 68 NBasis= 68 NAE= 16 NBE= 16 NFC= 4 NFV= 0 NROrb= 64 NOA= 12 NOB= 12 NVA= 52 NVB= 52 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 5 to 16 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2409447761D-01 E2= -0.8069979394D-01 alpha-beta T2 = 0.1336010871D+00 E2= -0.4486783170D+00 beta-beta T2 = 0.2409447761D-01 E2= -0.8069979394D-01 ANorm= 0.1087101671D+01 E2 = -0.6100779049D+00 EUMP2 = -0.22842539813633D+03 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 canonical form, NReq=5767627. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=8.09D-03 Max=1.47D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.65D-03 Max=2.04D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=7.78D-04 Max=6.04D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=3.02D-04 Max=2.42D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.44D-05 Max=1.02D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.52D-05 Max=3.16D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=8.83D-06 Max=1.22D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.74D-06 Max=1.66D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=4.41D-07 Max=3.48D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.32D-07 Max=9.53D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.97D-08 Max=1.17D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=2.58D-09 Max=1.72D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=4.61D-10 Max=4.04D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=6.89D-11 Max=5.19D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 13 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=2. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 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 -0.000146794 -0.000041571 0.000462531 2 6 -0.002879954 0.000134682 0.000674791 3 8 0.001391073 -0.000046024 0.000426315 4 8 0.001342512 -0.000038710 -0.000916531 5 1 0.000316446 -0.000002327 -0.000578318 6 1 0.000009781 0.000039054 -0.000079934 7 1 -0.000041413 -0.000004864 0.000111138 8 1 0.000008349 -0.000040240 -0.000099993 ------------------------------------------------------------------- Cartesian Forces: Max 0.002879954 RMS 0.000770174 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002097039 RMS 0.000576569 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= -5.99D-05 DEPred=-6.38D-05 R= 9.39D-01 TightC=F SS= 1.41D+00 RLast= 2.48D-02 DXNew= 5.0454D-01 7.4349D-02 Trust test= 9.39D-01 RLast= 2.48D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00743 0.01080 0.02184 0.07442 0.07533 Eigenvalues --- 0.15918 0.16000 0.16000 0.17233 0.24593 Eigenvalues --- 0.28064 0.31962 0.34533 0.34565 0.34967 Eigenvalues --- 0.46778 0.54807 0.90354 RFO step: Lambda=-1.74310279D-05 EMin= 7.43404545D-03 Quartic linear search produced a step of -0.04662. Iteration 1 RMS(Cart)= 0.00187077 RMS(Int)= 0.00000290 Iteration 2 RMS(Cart)= 0.00000233 RMS(Int)= 0.00000162 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000162 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83560 -0.00039 0.00010 -0.00156 -0.00146 2.83415 R2 2.06408 0.00006 0.00002 0.00009 0.00011 2.06419 R3 2.05725 -0.00008 0.00001 -0.00024 -0.00024 2.05701 R4 2.06409 0.00006 0.00001 0.00012 0.00014 2.06423 R5 2.30565 0.00137 -0.00019 0.00210 0.00191 2.30757 R6 2.57058 -0.00210 0.00022 -0.00469 -0.00447 2.56611 R7 1.85368 -0.00055 -0.00014 -0.00045 -0.00059 1.85309 A1 1.91347 0.00011 0.00007 0.00043 0.00050 1.91397 A2 1.91258 -0.00018 -0.00026 -0.00023 -0.00049 1.91209 A3 1.91336 0.00014 0.00008 0.00061 0.00069 1.91405 A4 1.92114 0.00000 0.00010 -0.00059 -0.00048 1.92065 A5 1.88197 -0.00005 -0.00009 0.00043 0.00033 1.88230 A6 1.92110 -0.00001 0.00010 -0.00064 -0.00053 1.92056 A7 2.20456 -0.00031 0.00011 -0.00161 -0.00150 2.20306 A8 1.94221 -0.00050 -0.00025 -0.00095 -0.00120 1.94101 A9 2.13641 0.00081 0.00014 0.00255 0.00269 2.13911 A10 1.86096 -0.00069 -0.00100 -0.00019 -0.00119 1.85976 D1 -2.11064 0.00002 -0.00004 -0.00122 -0.00125 -2.11189 D2 1.03009 0.00007 0.00001 0.00284 0.00285 1.03295 D3 -0.00036 -0.00002 -0.00003 -0.00181 -0.00184 -0.00220 D4 3.14037 0.00002 0.00002 0.00225 0.00227 -3.14055 D5 2.10979 -0.00006 -0.00002 -0.00236 -0.00237 2.10742 D6 -1.03266 -0.00001 0.00004 0.00170 0.00174 -1.03092 D7 -3.14123 -0.00002 -0.00002 -0.00203 -0.00206 3.13990 D8 -0.00046 0.00002 0.00003 0.00184 0.00187 0.00141 Item Value Threshold Converged? Maximum Force 0.002097 0.000450 NO RMS Force 0.000577 0.000300 NO Maximum Displacement 0.004212 0.001800 NO RMS Displacement 0.001871 0.001200 NO Predicted change in Energy=-8.853813D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000487 0.000154 0.000507 2 6 0 -0.000647 0.001154 1.500272 3 8 0 0.983866 0.000057 2.222662 4 8 0 -1.266941 -0.000599 1.990638 5 1 0 -1.188089 -0.001407 2.968074 6 1 0 -0.527643 0.882440 -0.368028 7 1 0 1.026500 0.000526 -0.363058 8 1 0 -0.526522 -0.883285 -0.366929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499765 0.000000 3 O 2.430022 1.221112 0.000000 4 O 2.359448 1.357926 2.262735 0.000000 5 H 3.196743 1.887980 2.296307 0.980612 0.000000 6 H 1.092323 2.131885 3.126489 2.624809 3.513822 7 H 1.088523 2.127681 2.586071 3.286298 4.000106 8 H 1.092342 2.131951 3.125308 2.624019 3.512495 6 7 8 6 H 0.000000 7 H 1.786941 0.000000 8 H 1.765726 1.786901 0.000000 Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.393146 -0.102799 0.000180 2 6 0 -0.089506 0.123113 -0.001076 3 8 0 -0.654538 1.205634 0.000269 4 8 0 -0.765911 -1.054358 0.000118 5 1 0 -1.720146 -0.828453 0.000789 6 1 0 1.677685 -0.680325 -0.882243 7 1 0 1.907838 0.856355 0.000255 8 1 0 1.676372 -0.679662 0.883482 --------------------------------------------------------------------- Rotational constants (GHZ): 11.1847572 9.4699115 5.2969620 Standard basis: 6-31G(d) (6D, 7F) There are 68 symmetry adapted cartesian basis functions of A symmetry. There are 68 symmetry adapted basis functions of A symmetry. 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.6166441472 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 8. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.393146 -0.102799 0.000180 2 C 2 1.9255 1.100 -0.089506 0.123113 -0.001076 3 O 3 1.7500 1.100 -0.654538 1.205634 0.000269 4 O 4 1.7500 1.100 -0.765911 -1.054358 0.000118 5 H 5 1.4430 1.100 -1.720146 -0.828453 0.000789 6 H 6 1.4430 1.100 1.677685 -0.680325 -0.882243 7 H 7 1.4430 1.100 1.907838 0.856355 0.000255 8 H 8 1.4430 1.100 1.676372 -0.679662 0.883482 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 4.58D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "/scratch/webmo-13362/350725/Gau-4523.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000033 0.000048 -0.001578 Ang= -0.18 deg. Keep R1 ints in memory in canonical form, NReq=6474650. 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= 2071683. Iteration 1 A*A^-1 deviation from unit magnitude is 5.22D-15 for 227. Iteration 1 A*A^-1 deviation from orthogonality is 3.98D-15 for 719 74. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 144. Iteration 1 A^-1*A deviation from orthogonality is 3.86D-08 for 733 719. Iteration 2 A*A^-1 deviation from unit magnitude is 5.55D-15 for 203. Iteration 2 A*A^-1 deviation from orthogonality is 4.82D-15 for 719 74. Iteration 2 A^-1*A deviation from unit magnitude is 1.55D-15 for 244. Iteration 2 A^-1*A deviation from orthogonality is 6.15D-16 for 805 76. Error on total polarization charges = 0.00341 SCF Done: E(RHF) = -227.815340859 A.U. after 10 cycles NFock= 10 Conv=0.63D-08 -V/T= 2.0032 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 5 68 NBasis= 68 NAE= 16 NBE= 16 NFC= 4 NFV= 0 NROrb= 64 NOA= 12 NOB= 12 NVA= 52 NVB= 52 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 5 to 16 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2409315926D-01 E2= -0.8070679072D-01 alpha-beta T2 = 0.1335679558D+00 E2= -0.4486532901D+00 beta-beta T2 = 0.2409315926D-01 E2= -0.8070679072D-01 ANorm= 0.1087085219D+01 E2 = -0.6100668716D+00 EUMP2 = -0.22842540773106D+03 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 canonical form, NReq=5778347. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=8.10D-03 Max=1.47D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.65D-03 Max=2.05D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=7.79D-04 Max=6.04D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=3.02D-04 Max=2.44D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.50D-05 Max=1.05D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.54D-05 Max=3.13D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=8.95D-06 Max=1.25D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.76D-06 Max=1.64D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=4.43D-07 Max=3.50D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.32D-07 Max=9.65D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.97D-08 Max=1.16D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=2.58D-09 Max=1.71D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=4.67D-10 Max=4.01D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=7.54D-11 Max=8.13D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 13 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=2. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 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 0.000102295 0.000145703 -0.000142186 2 6 -0.000563598 -0.000460570 0.000386140 3 8 0.000028359 0.000160384 -0.000017624 4 8 0.000379273 0.000128421 0.000017115 5 1 0.000046073 0.000008877 -0.000138872 6 1 -0.000020016 -0.000012204 -0.000089406 7 1 0.000043693 0.000012418 0.000005468 8 1 -0.000016078 0.000016971 -0.000020635 ------------------------------------------------------------------- Cartesian Forces: Max 0.000563598 RMS 0.000199097 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000450195 RMS 0.000132486 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= -9.59D-06 DEPred=-8.85D-06 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 8.65D-03 DXNew= 5.0454D-01 2.5941D-02 Trust test= 1.08D+00 RLast= 8.65D-03 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00744 0.01255 0.02184 0.07442 0.07543 Eigenvalues --- 0.15537 0.16000 0.16028 0.17928 0.22767 Eigenvalues --- 0.28301 0.33832 0.34527 0.34570 0.35050 Eigenvalues --- 0.39652 0.52978 0.91786 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.25235909D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.02679 -0.02679 Iteration 1 RMS(Cart)= 0.00309226 RMS(Int)= 0.00001497 Iteration 2 RMS(Cart)= 0.00001493 RMS(Int)= 0.00001042 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83415 0.00025 -0.00004 0.00019 0.00016 2.83430 R2 2.06419 0.00003 0.00000 0.00012 0.00012 2.06431 R3 2.05701 0.00004 -0.00001 0.00002 0.00001 2.05702 R4 2.06423 0.00000 0.00000 0.00004 0.00005 2.06427 R5 2.30757 0.00001 0.00005 0.00086 0.00092 2.30848 R6 2.56611 -0.00045 -0.00012 -0.00264 -0.00276 2.56335 R7 1.85309 -0.00013 -0.00002 -0.00031 -0.00033 1.85276 A1 1.91397 0.00012 0.00001 0.00088 0.00090 1.91487 A2 1.91209 -0.00004 -0.00001 -0.00012 -0.00014 1.91196 A3 1.91405 0.00001 0.00002 0.00018 0.00020 1.91425 A4 1.92065 -0.00003 -0.00001 -0.00039 -0.00041 1.92025 A5 1.88230 -0.00007 0.00001 -0.00027 -0.00026 1.88204 A6 1.92056 0.00001 -0.00001 -0.00028 -0.00029 1.92027 A7 2.20306 -0.00015 -0.00004 -0.00121 -0.00128 2.20178 A8 1.94101 0.00020 -0.00003 0.00069 0.00063 1.94164 A9 2.13911 -0.00006 0.00007 0.00056 0.00060 2.13971 A10 1.85976 -0.00012 -0.00003 -0.00017 -0.00020 1.85956 D1 -2.11189 0.00007 -0.00003 0.00667 0.00663 -2.10526 D2 1.03295 -0.00009 0.00008 -0.00749 -0.00741 1.02553 D3 -0.00220 0.00008 -0.00005 0.00666 0.00661 0.00441 D4 -3.14055 -0.00008 0.00006 -0.00750 -0.00744 3.13520 D5 2.10742 0.00008 -0.00006 0.00635 0.00629 2.11371 D6 -1.03092 -0.00009 0.00005 -0.00781 -0.00776 -1.03868 D7 3.13990 0.00009 -0.00006 0.00709 0.00705 -3.13624 D8 0.00141 -0.00007 0.00005 -0.00645 -0.00641 -0.00500 Item Value Threshold Converged? Maximum Force 0.000450 0.000450 NO RMS Force 0.000132 0.000300 YES Maximum Displacement 0.010134 0.001800 NO RMS Displacement 0.003091 0.001200 NO Predicted change in Energy=-3.142059D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000183 -0.000437 0.000764 2 6 0 -0.001656 -0.004208 1.500605 3 8 0 0.983811 0.000349 2.222499 4 8 0 -1.266499 0.000044 1.990658 5 1 0 -1.187297 0.002270 2.967888 6 1 0 -0.528896 0.882031 -0.366160 7 1 0 1.026421 0.002584 -0.362172 8 1 0 -0.525057 -0.883592 -0.369945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499848 0.000000 3 O 2.429739 1.221596 0.000000 4 O 2.358848 1.356465 2.262222 0.000000 5 H 3.195926 1.886453 2.295500 0.980437 0.000000 6 H 1.092387 2.132655 3.125189 2.622318 3.510463 7 H 1.088529 2.127658 2.585024 3.285316 3.998731 8 H 1.092367 2.132187 3.127108 2.627355 3.516311 6 7 8 6 H 0.000000 7 H 1.786744 0.000000 8 H 1.765632 1.786744 0.000000 Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.392993 -0.102027 -0.000633 2 6 0 -0.089990 0.122216 0.003557 3 8 0 -0.655106 1.205231 -0.000899 4 8 0 -0.765087 -1.054316 -0.000428 5 1 0 -1.719216 -0.828728 -0.002389 6 1 0 1.675724 -0.680418 -0.883150 7 1 0 1.906460 0.857784 -0.003861 8 1 0 1.680558 -0.677089 0.882472 --------------------------------------------------------------------- Rotational constants (GHZ): 11.1903172 9.4722065 5.2989261 Standard basis: 6-31G(d) (6D, 7F) There are 68 symmetry adapted cartesian basis functions of A symmetry. There are 68 symmetry adapted basis functions of A symmetry. 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.6377074675 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 8. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.392993 -0.102027 -0.000633 2 C 2 1.9255 1.100 -0.089990 0.122216 0.003557 3 O 3 1.7500 1.100 -0.655106 1.205231 -0.000899 4 O 4 1.7500 1.100 -0.765087 -1.054316 -0.000428 5 H 5 1.4430 1.100 -1.719216 -0.828728 -0.002389 6 H 6 1.4430 1.100 1.675724 -0.680418 -0.883150 7 H 7 1.4430 1.100 1.906460 0.857784 -0.003861 8 H 8 1.4430 1.100 1.680558 -0.677089 0.882472 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 4.59D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "/scratch/webmo-13362/350725/Gau-4523.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000095 -0.000162 -0.000293 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=6472820. 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= 2066700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.77D-15 for 520. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 686 304. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 187. Iteration 1 A^-1*A deviation from orthogonality is 1.30D-11 for 738 718. Error on total polarization charges = 0.00341 SCF Done: E(RHF) = -227.815370426 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0032 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 5 68 NBasis= 68 NAE= 16 NBE= 16 NFC= 4 NFV= 0 NROrb= 64 NOA= 12 NOB= 12 NVA= 52 NVB= 52 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 5 to 16 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2408972807D-01 E2= -0.8070471878D-01 alpha-beta T2 = 0.1335432935D+00 E2= -0.4486223864D+00 beta-beta T2 = 0.2408972807D-01 E2= -0.8070471878D-01 ANorm= 0.1087070720D+01 E2 = -0.6100318240D+00 EUMP2 = -0.22842540224972D+03 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 canonical form, NReq=5774769. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=8.10D-03 Max=1.47D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.64D-03 Max=2.05D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=7.79D-04 Max=6.03D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=3.02D-04 Max=2.45D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.52D-05 Max=1.06D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.55D-05 Max=3.11D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=9.01D-06 Max=1.26D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.77D-06 Max=1.62D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=4.43D-07 Max=3.51D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.32D-07 Max=9.70D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.97D-08 Max=1.15D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=2.66D-09 Max=1.77D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=5.28D-10 Max=6.45D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.14D-10 Max=1.99D-09 NDo= 1 LinEq1: Iter= 14 NonCon= 0 RMS=2.46D-11 Max=3.00D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 14 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=2. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 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 0.000098192 -0.000512288 -0.000250374 2 6 0.000804540 0.001579301 0.000109751 3 8 -0.000473040 -0.000549620 -0.000230324 4 8 -0.000402972 -0.000441373 0.000283803 5 1 -0.000028433 -0.000028088 0.000069539 6 1 -0.000016231 -0.000024057 0.000116696 7 1 0.000046619 -0.000041947 0.000019514 8 1 -0.000028675 0.000018071 -0.000118605 ------------------------------------------------------------------- Cartesian Forces: Max 0.001579301 RMS 0.000435189 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000519043 RMS 0.000236806 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= 5.48D-06 DEPred=-3.14D-06 R=-1.74D+00 Trust test=-1.74D+00 RLast= 2.00D-02 DXMaxT set to 1.50D-01 ITU= -1 1 1 0 Eigenvalues --- 0.00744 0.02180 0.04085 0.07425 0.07515 Eigenvalues --- 0.11843 0.16007 0.16333 0.16792 0.20605 Eigenvalues --- 0.27793 0.32855 0.34549 0.34574 0.34928 Eigenvalues --- 0.38154 0.53016 0.89421 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-3.88293879D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.26356 0.78956 -0.05312 Iteration 1 RMS(Cart)= 0.00242180 RMS(Int)= 0.00000592 Iteration 2 RMS(Cart)= 0.00000849 RMS(Int)= 0.00000158 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000158 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83430 0.00023 -0.00019 0.00075 0.00056 2.83486 R2 2.06431 -0.00005 -0.00008 0.00004 -0.00004 2.06427 R3 2.05702 0.00003 -0.00002 0.00010 0.00008 2.05710 R4 2.06427 0.00004 -0.00003 0.00004 0.00001 2.06428 R5 2.30848 -0.00052 -0.00057 -0.00002 -0.00060 2.30789 R6 2.56335 0.00052 0.00180 -0.00061 0.00119 2.56453 R7 1.85276 0.00007 0.00021 -0.00013 0.00008 1.85284 A1 1.91487 -0.00019 -0.00063 0.00029 -0.00035 1.91452 A2 1.91196 -0.00003 0.00008 -0.00013 -0.00005 1.91190 A3 1.91425 0.00019 -0.00011 0.00032 0.00021 1.91446 A4 1.92025 0.00009 0.00027 -0.00003 0.00024 1.92049 A5 1.88204 -0.00002 0.00021 -0.00041 -0.00020 1.88184 A6 1.92027 -0.00004 0.00019 -0.00003 0.00015 1.92043 A7 2.20178 -0.00001 0.00086 -0.00055 0.00032 2.20210 A8 1.94164 0.00023 -0.00053 0.00094 0.00042 1.94206 A9 2.13971 -0.00021 -0.00030 -0.00039 -0.00069 2.13902 A10 1.85956 0.00005 0.00008 -0.00024 -0.00015 1.85941 D1 -2.10526 -0.00026 -0.00495 -0.00024 -0.00519 -2.11045 D2 1.02553 0.00030 0.00561 0.00025 0.00586 1.03139 D3 0.00441 -0.00029 -0.00496 -0.00019 -0.00515 -0.00074 D4 3.13520 0.00027 0.00560 0.00030 0.00590 3.14110 D5 2.11371 -0.00024 -0.00476 -0.00011 -0.00486 2.10885 D6 -1.03868 0.00032 0.00580 0.00038 0.00619 -1.03249 D7 -3.13624 -0.00029 -0.00530 -0.00023 -0.00553 3.14141 D8 -0.00500 0.00024 0.00482 0.00024 0.00506 0.00006 Item Value Threshold Converged? Maximum Force 0.000519 0.000450 NO RMS Force 0.000237 0.000300 YES Maximum Displacement 0.007982 0.001800 NO RMS Displacement 0.002420 0.001200 NO Predicted change in Energy=-6.816487D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000368 0.000025 0.000403 2 6 0 -0.001575 0.000016 1.500544 3 8 0 0.983377 0.000154 2.222622 4 8 0 -1.266844 -0.000490 1.991253 5 1 0 -1.187163 -0.000632 2.968489 6 1 0 -0.527751 0.882256 -0.368401 7 1 0 1.026691 0.000940 -0.362428 8 1 0 -0.526094 -0.883230 -0.368344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500143 0.000000 3 O 2.429931 1.221281 0.000000 4 O 2.359939 1.357092 2.262085 0.000000 5 H 3.196836 1.886923 2.295117 0.980479 0.000000 6 H 1.092363 2.132643 3.126502 2.625541 3.514136 7 H 1.088571 2.127909 2.585413 3.286354 3.999520 8 H 1.092371 2.132601 3.126016 2.625955 3.514320 6 7 8 6 H 0.000000 7 H 1.786909 0.000000 8 H 1.765487 1.786878 0.000000 Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.393391 -0.103093 0.000007 2 6 0 -0.089695 0.122484 -0.000088 3 8 0 -0.654052 1.205548 0.000020 4 8 0 -0.766606 -1.053734 0.000003 5 1 0 -1.720456 -0.826777 0.000102 6 1 0 1.677941 -0.680780 -0.882357 7 1 0 1.907668 0.856337 -0.000574 8 1 0 1.677935 -0.679639 0.883129 --------------------------------------------------------------------- Rotational constants (GHZ): 11.1914264 9.4663102 5.2972808 Standard basis: 6-31G(d) (6D, 7F) There are 68 symmetry adapted cartesian basis functions of A symmetry. There are 68 symmetry adapted basis functions of A symmetry. 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.6239242855 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 8. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.393391 -0.103093 0.000007 2 C 2 1.9255 1.100 -0.089695 0.122484 -0.000088 3 O 3 1.7500 1.100 -0.654052 1.205548 0.000020 4 O 4 1.7500 1.100 -0.766606 -1.053734 0.000003 5 H 5 1.4430 1.100 -1.720456 -0.826777 0.000102 6 H 6 1.4430 1.100 1.677941 -0.680780 -0.882357 7 H 7 1.4430 1.100 1.907668 0.856337 -0.000574 8 H 8 1.4430 1.100 1.677935 -0.679639 0.883129 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 4.58D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "/scratch/webmo-13362/350725/Gau-4523.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000078 0.000127 0.000459 Ang= -0.06 deg. Keep R1 ints in memory in canonical form, NReq=6472820. 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= 2066700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 284. Iteration 1 A*A^-1 deviation from orthogonality is 6.08D-15 for 719 74. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 254. Iteration 1 A^-1*A deviation from orthogonality is 7.99D-10 for 739 719. Iteration 2 A*A^-1 deviation from unit magnitude is 7.33D-15 for 254. Iteration 2 A*A^-1 deviation from orthogonality is 4.90D-15 for 751 224. Iteration 2 A^-1*A deviation from unit magnitude is 1.33D-15 for 359. Iteration 2 A^-1*A deviation from orthogonality is 4.75D-16 for 800 87. Error on total polarization charges = 0.00341 SCF Done: E(RHF) = -227.815377839 A.U. after 10 cycles NFock= 10 Conv=0.88D-08 -V/T= 2.0032 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 5 68 NBasis= 68 NAE= 16 NBE= 16 NFC= 4 NFV= 0 NROrb= 64 NOA= 12 NOB= 12 NVA= 52 NVB= 52 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 5 to 16 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2408974657D-01 E2= -0.8070220267D-01 alpha-beta T2 = 0.1335506820D+00 E2= -0.4486266299D+00 beta-beta T2 = 0.2408974657D-01 E2= -0.8070220267D-01 ANorm= 0.1087074135D+01 E2 = -0.6100310353D+00 EUMP2 = -0.22842540887467D+03 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 canonical form, NReq=5774769. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=8.10D-03 Max=1.47D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.64D-03 Max=2.05D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=7.79D-04 Max=6.04D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=3.02D-04 Max=2.45D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.50D-05 Max=1.05D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.54D-05 Max=3.12D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=8.98D-06 Max=1.25D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.76D-06 Max=1.63D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=4.43D-07 Max=3.50D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.32D-07 Max=9.68D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.96D-08 Max=1.16D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=2.57D-09 Max=1.71D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=4.61D-10 Max=4.06D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=6.84D-11 Max=5.19D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 13 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=2. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 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 0.000029467 0.000007087 -0.000044595 2 6 0.000133070 -0.000026643 0.000051265 3 8 -0.000066854 0.000009805 -0.000066739 4 8 -0.000098082 0.000007032 0.000016307 5 1 0.000001058 0.000000585 0.000006752 6 1 -0.000005579 -0.000002121 -0.000001051 7 1 0.000012799 0.000000852 0.000035272 8 1 -0.000005880 0.000003403 0.000002788 ------------------------------------------------------------------- Cartesian Forces: Max 0.000133070 RMS 0.000043038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000091879 RMS 0.000029846 Search for a local minimum. Step number 5 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 5 DE= -6.62D-06 DEPred=-6.82D-06 R= 9.72D-01 TightC=F SS= 1.41D+00 RLast= 1.56D-02 DXNew= 2.5227D-01 4.6851D-02 Trust test= 9.72D-01 RLast= 1.56D-02 DXMaxT set to 1.50D-01 ITU= 1 -1 1 1 0 Eigenvalues --- 0.00744 0.02180 0.04884 0.07499 0.07537 Eigenvalues --- 0.15419 0.16067 0.16703 0.16968 0.20850 Eigenvalues --- 0.28717 0.33776 0.34566 0.34609 0.35156 Eigenvalues --- 0.42479 0.52879 0.91822 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-3.56276952D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.98039 0.00531 -0.01674 0.03104 Iteration 1 RMS(Cart)= 0.00015171 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83486 0.00001 0.00003 0.00001 0.00004 2.83490 R2 2.06427 0.00000 0.00000 0.00001 0.00001 2.06427 R3 2.05710 0.00000 0.00001 -0.00001 -0.00001 2.05709 R4 2.06428 0.00000 -0.00001 0.00001 0.00001 2.06429 R5 2.30789 -0.00009 -0.00006 -0.00006 -0.00013 2.30776 R6 2.56453 0.00009 0.00015 0.00008 0.00024 2.56477 R7 1.85284 0.00001 0.00002 0.00000 0.00002 1.85286 A1 1.91452 0.00000 -0.00002 0.00002 0.00000 1.91453 A2 1.91190 -0.00004 0.00002 -0.00028 -0.00026 1.91164 A3 1.91446 0.00000 -0.00003 0.00003 0.00000 1.91446 A4 1.92049 0.00002 0.00002 0.00013 0.00014 1.92063 A5 1.88184 0.00000 0.00000 -0.00003 -0.00003 1.88181 A6 1.92043 0.00002 0.00002 0.00013 0.00015 1.92058 A7 2.20210 -0.00004 0.00006 -0.00018 -0.00012 2.20198 A8 1.94206 0.00003 0.00002 0.00007 0.00009 1.94215 A9 2.13902 0.00001 -0.00008 0.00011 0.00004 2.13905 A10 1.85941 -0.00002 0.00004 -0.00020 -0.00016 1.85925 D1 -2.11045 0.00000 0.00005 0.00006 0.00010 -2.11035 D2 1.03139 -0.00001 -0.00010 0.00002 -0.00008 1.03132 D3 -0.00074 0.00000 0.00006 0.00005 0.00012 -0.00063 D4 3.14110 0.00000 -0.00008 0.00002 -0.00006 3.14104 D5 2.10885 0.00001 0.00008 0.00006 0.00014 2.10899 D6 -1.03249 0.00000 -0.00006 0.00003 -0.00004 -1.03253 D7 3.14141 0.00001 0.00007 0.00002 0.00009 3.14151 D8 0.00006 0.00000 -0.00007 -0.00001 -0.00008 -0.00001 Item Value Threshold Converged? Maximum Force 0.000092 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.000446 0.001800 YES RMS Displacement 0.000152 0.001200 YES Predicted change in Energy=-3.159784D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5001 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0924 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0886 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0924 -DE/DX = 0.0 ! ! R5 R(2,3) 1.2213 -DE/DX = -0.0001 ! ! R6 R(2,4) 1.3571 -DE/DX = 0.0001 ! ! R7 R(4,5) 0.9805 -DE/DX = 0.0 ! ! A1 A(2,1,6) 109.6941 -DE/DX = 0.0 ! ! A2 A(2,1,7) 109.5439 -DE/DX = 0.0 ! ! A3 A(2,1,8) 109.6903 -DE/DX = 0.0 ! ! A4 A(6,1,7) 110.0358 -DE/DX = 0.0 ! ! A5 A(6,1,8) 107.8217 -DE/DX = 0.0 ! ! A6 A(7,1,8) 110.0324 -DE/DX = 0.0 ! ! A7 A(1,2,3) 126.1713 -DE/DX = 0.0 ! ! A8 A(1,2,4) 111.272 -DE/DX = 0.0 ! ! A9 A(3,2,4) 122.5568 -DE/DX = 0.0 ! ! A10 A(2,4,5) 106.5364 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -120.92 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) 59.0944 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -0.0427 -DE/DX = 0.0 ! ! D4 D(7,1,2,4) 179.9718 -DE/DX = 0.0 ! ! D5 D(8,1,2,3) 120.828 -DE/DX = 0.0 ! ! D6 D(8,1,2,4) -59.1576 -DE/DX = 0.0 ! ! D7 D(1,2,4,5) 179.9898 -DE/DX = 0.0 ! ! D8 D(3,2,4,5) 0.0036 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000368 0.000025 0.000403 2 6 0 -0.001575 0.000016 1.500544 3 8 0 0.983377 0.000154 2.222622 4 8 0 -1.266844 -0.000490 1.991253 5 1 0 -1.187163 -0.000632 2.968489 6 1 0 -0.527751 0.882256 -0.368401 7 1 0 1.026691 0.000940 -0.362428 8 1 0 -0.526094 -0.883230 -0.368344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500143 0.000000 3 O 2.429931 1.221281 0.000000 4 O 2.359939 1.357092 2.262085 0.000000 5 H 3.196836 1.886923 2.295117 0.980479 0.000000 6 H 1.092363 2.132643 3.126502 2.625541 3.514136 7 H 1.088571 2.127909 2.585413 3.286354 3.999520 8 H 1.092371 2.132601 3.126016 2.625955 3.514320 6 7 8 6 H 0.000000 7 H 1.786909 0.000000 8 H 1.765487 1.786878 0.000000 Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.393391 -0.103093 0.000007 2 6 0 -0.089695 0.122484 -0.000088 3 8 0 -0.654052 1.205548 0.000020 4 8 0 -0.766606 -1.053734 0.000003 5 1 0 -1.720456 -0.826777 0.000102 6 1 0 1.677941 -0.680780 -0.882357 7 1 0 1.907668 0.856337 -0.000574 8 1 0 1.677935 -0.679639 0.883129 --------------------------------------------------------------------- Rotational constants (GHZ): 11.1914264 9.4663102 5.2972808 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.62071 -20.56302 -11.39977 -11.24007 -1.45984 Alpha occ. eigenvalues -- -1.35715 -1.02316 -0.81743 -0.70588 -0.67560 Alpha occ. eigenvalues -- -0.64491 -0.58026 -0.56650 -0.55449 -0.48232 Alpha occ. eigenvalues -- -0.45637 Alpha virt. eigenvalues -- 0.17690 0.23327 0.26695 0.31230 0.33286 Alpha virt. eigenvalues -- 0.39783 0.47039 0.50769 0.73693 0.76568 Alpha virt. eigenvalues -- 0.80771 0.82004 0.83240 0.91348 0.99854 Alpha virt. eigenvalues -- 1.05569 1.09320 1.12309 1.15461 1.20537 Alpha virt. eigenvalues -- 1.21108 1.23716 1.31632 1.32403 1.34331 Alpha virt. eigenvalues -- 1.59984 1.63516 1.65835 1.75041 1.83290 Alpha virt. eigenvalues -- 2.00403 2.02757 2.08840 2.09228 2.12867 Alpha virt. eigenvalues -- 2.19938 2.28559 2.35281 2.51956 2.54637 Alpha virt. eigenvalues -- 2.64238 2.76486 2.78585 2.96364 3.03736 Alpha virt. eigenvalues -- 3.16345 3.30748 3.41596 4.20309 4.42192 Alpha virt. eigenvalues -- 4.56293 4.84447 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.234573 0.362098 -0.067591 -0.095034 0.006506 0.374759 2 C 0.362098 4.100268 0.587829 0.284224 -0.008833 -0.026970 3 O -0.067591 0.587829 8.171196 -0.081970 0.007439 0.001100 4 O -0.095034 0.284224 -0.081970 8.354431 0.242918 0.001924 5 H 0.006506 -0.008833 0.007439 0.242918 0.266166 -0.000228 6 H 0.374759 -0.026970 0.001100 0.001924 -0.000228 0.465527 7 H 0.384052 -0.036766 0.002528 0.002970 -0.000180 -0.018028 8 H 0.374765 -0.026965 0.001096 0.001921 -0.000228 -0.019792 7 8 1 C 0.384052 0.374765 2 C -0.036766 -0.026965 3 O 0.002528 0.001096 4 O 0.002970 0.001921 5 H -0.000180 -0.000228 6 H -0.018028 -0.019792 7 H 0.471308 -0.018025 8 H -0.018025 0.465492 Mulliken charges: 1 1 C -0.574128 2 C 0.765115 3 O -0.621627 4 O -0.711384 5 H 0.486440 6 H 0.221708 7 H 0.212142 8 H 0.221735 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.081457 2 C 0.765115 3 O -0.621627 4 O -0.224945 Electronic spatial extent (au): = 254.4960 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0031 Y= -2.0543 Z= 0.0001 Tot= 2.2861 Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.2166 YY= -29.3504 ZZ= -22.8030 XY= 2.6570 XZ= 0.0000 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.2400 YY= -5.8937 ZZ= 0.6537 XY= 2.6570 XZ= 0.0000 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -12.3190 YYY= -2.9279 ZZZ= 0.0018 XYY= 1.9512 XXY= -5.7482 XXZ= 0.0013 XZZ= -0.8762 YZZ= -0.8440 YYZ= -0.0010 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -139.1108 YYYY= -126.5270 ZZZZ= -25.0305 XXXY= 12.3071 XXXZ= -0.0010 YYYX= 4.8474 YYYZ= 0.0006 ZZZX= 0.0030 ZZZY= -0.0006 XXYY= -42.9583 XXZZ= -29.8779 YYZZ= -23.6603 XXYZ= -0.0013 YYXZ= -0.0029 ZZXY= -1.1578 N-N= 1.206239242855D+02 E-N=-7.777246202404D+02 KE= 2.270798373039D+02 B after Tr= 0.000108 -0.000020 0.000869 Rot= 1.000000 -0.000008 0.000680 0.000036 Ang= -0.08 deg. Final structure in terms of initial Z-matrix: C C,1,B1 O,2,B2,1,A1 O,2,B3,1,A2,3,D1,0 H,4,B4,2,A3,1,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=1.50014294 B2=1.22128126 B3=1.35709239 B4=0.98047857 B5=1.09236291 B6=1.08857128 B7=1.09237129 A1=126.1712715 A2=111.27197622 A3=106.53637111 A4=109.69413696 A5=109.54393986 A6=109.69030471 D1=-179.98556323 D2=179.98975862 D3=-120.92001328 D4=-0.04265793 D5=120.82800058 1\1\GINC-COMPUTE-0-6\FOpt\RMP2-FC\6-31G(d)\C2H4O2\ZDANOVSKAIA\20-Mar-2 019\0\\#N MP2/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Connecti vity\\Acetic Acid\\0,1\C,-0.0015258782,0.0000101676,0.0002531978\C,-0. 0034687216,0.0000006362,1.5003948795\O,0.9814839718,0.000139339,2.2224 724967\O,-1.2687372353,-0.0005049339,1.9911036288\H,-1.1890565545,-0.0 006469897,2.9683391101\H,-0.5296444189,0.8822410306,-0.3685505922\H,1. 0247979653,0.000925342,-0.3625772926\H,-0.5279869704,-0.8832448803,-0. 3684936963\\Version=EM64L-G09RevD.01\State=1-A\HF=-227.8153778\MP2=-22 8.4254089\RMSD=8.768e-09\RMSF=4.304e-05\Dipole=-0.6302113,-0.0002515,- 0.3466103\PG=C01 [X(C2H4O2)]\\@ FIREWORKS ENDED AND SPECTATORS GONE AWAY.... AH, HOW VAST AND DARK SHIKI Job cpu time: 0 days 0 hours 0 minutes 56.9 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 20 19:41:55 2019. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RMP2(FC)/6-31G(d) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,72=1,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,53=1,98=1/2; 8/6=3,8=1,10=2,19=11,30=-1/1; 9/15=3,16=-3/6; 11/6=1,8=1,15=11,17=12,24=-1,27=1,28=-2,29=300,32=6,42=3/1,2,10; 10/6=2,21=1/2; 8/6=4,8=1,10=2,19=11,30=-1/11,4; 10/5=1,20=4/2; 11/12=2,14=11,16=1,17=2,28=-2,42=3/2,10,12; 6/7=2,8=2,9=2,10=2/1; 7/8=1,10=1,12=2,25=1,44=2/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/350725/Gau-4523.chk" ----------- Acetic Acid ----------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0003675791,0.0000252193,0.0004026752 C,0,-0.0015752643,0.0000156879,1.5005443568 O,0,0.9833774291,0.0001543907,2.2226219741 O,0,-1.266843778,-0.0004898822,1.9912531062 H,0,-1.1871630972,-0.000631938,2.9684885875 H,0,-0.5277509617,0.8822560823,-0.3684011148 H,0,1.0266914225,0.0009403937,-0.3624278152 H,0,-0.5260935131,-0.8832298287,-0.3683442189 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5001 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.0924 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0886 calculate D2E/DX2 analytically ! ! R4 R(1,8) 1.0924 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.2213 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.3571 calculate D2E/DX2 analytically ! ! R7 R(4,5) 0.9805 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 109.6941 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 109.5439 calculate D2E/DX2 analytically ! ! A3 A(2,1,8) 109.6903 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 110.0358 calculate D2E/DX2 analytically ! ! A5 A(6,1,8) 107.8217 calculate D2E/DX2 analytically ! ! A6 A(7,1,8) 110.0324 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 126.1713 calculate D2E/DX2 analytically ! ! A8 A(1,2,4) 111.272 calculate D2E/DX2 analytically ! ! A9 A(3,2,4) 122.5568 calculate D2E/DX2 analytically ! ! A10 A(2,4,5) 106.5364 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -120.92 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,4) 59.0944 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -0.0427 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,4) 179.9718 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,3) 120.828 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,4) -59.1576 calculate D2E/DX2 analytically ! ! D7 D(1,2,4,5) 179.9898 calculate D2E/DX2 analytically ! ! D8 D(3,2,4,5) 0.0036 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000368 0.000025 0.000403 2 6 0 -0.001575 0.000016 1.500544 3 8 0 0.983377 0.000154 2.222622 4 8 0 -1.266844 -0.000490 1.991253 5 1 0 -1.187163 -0.000632 2.968489 6 1 0 -0.527751 0.882256 -0.368401 7 1 0 1.026691 0.000940 -0.362428 8 1 0 -0.526094 -0.883230 -0.368344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500143 0.000000 3 O 2.429931 1.221281 0.000000 4 O 2.359939 1.357092 2.262085 0.000000 5 H 3.196836 1.886923 2.295117 0.980479 0.000000 6 H 1.092363 2.132643 3.126502 2.625541 3.514136 7 H 1.088571 2.127909 2.585413 3.286354 3.999520 8 H 1.092371 2.132601 3.126016 2.625955 3.514320 6 7 8 6 H 0.000000 7 H 1.786909 0.000000 8 H 1.765487 1.786878 0.000000 Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.393391 -0.103093 0.000007 2 6 0 -0.089695 0.122484 -0.000088 3 8 0 -0.654052 1.205548 0.000020 4 8 0 -0.766606 -1.053734 0.000003 5 1 0 -1.720456 -0.826777 0.000102 6 1 0 1.677941 -0.680780 -0.882357 7 1 0 1.907668 0.856337 -0.000574 8 1 0 1.677935 -0.679639 0.883129 --------------------------------------------------------------------- Rotational constants (GHZ): 11.1914264 9.4663102 5.2972808 Standard basis: 6-31G(d) (6D, 7F) There are 68 symmetry adapted cartesian basis functions of A symmetry. There are 68 symmetry adapted basis functions of A symmetry. 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.6239242855 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 8. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.393391 -0.103093 0.000007 2 C 2 1.9255 1.100 -0.089695 0.122484 -0.000088 3 O 3 1.7500 1.100 -0.654052 1.205548 0.000020 4 O 4 1.7500 1.100 -0.766606 -1.053734 0.000003 5 H 5 1.4430 1.100 -1.720456 -0.826777 0.000102 6 H 6 1.4430 1.100 1.677941 -0.680780 -0.882357 7 H 7 1.4430 1.100 1.907668 0.856337 -0.000574 8 H 8 1.4430 1.100 1.677935 -0.679639 0.883129 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 4.58D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "/scratch/webmo-13362/350725/Gau-4523.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=6472820. 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= 2066700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 682. Iteration 1 A*A^-1 deviation from orthogonality is 5.88D-15 for 719 74. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 11. Iteration 1 A^-1*A deviation from orthogonality is 5.58D-10 for 733 719. Iteration 2 A*A^-1 deviation from unit magnitude is 6.33D-15 for 11. Iteration 2 A*A^-1 deviation from orthogonality is 3.77D-15 for 751 224. Iteration 2 A^-1*A deviation from unit magnitude is 1.33D-15 for 317. Iteration 2 A^-1*A deviation from orthogonality is 5.25D-16 for 753 14. Error on total polarization charges = 0.00341 SCF Done: E(RHF) = -227.815377839 A.U. after 1 cycles NFock= 1 Conv=0.13D-08 -V/T= 2.0032 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 5 68 NBasis= 68 NAE= 16 NBE= 16 NFC= 4 NFV= 0 NROrb= 64 NOA= 12 NOB= 12 NVA= 52 NVB= 52 Disk-based method using ON**2 memory for 12 occupieds at a time. Permanent disk used for amplitudes= 851344 words. Estimated scratch disk usage= 7589452 words. Actual scratch disk usage= 7589452 words. JobTyp=1 Pass 1: I= 5 to 16 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2408974649D-01 E2= -0.8070220241D-01 alpha-beta T2 = 0.1335506814D+00 E2= -0.4486266284D+00 beta-beta T2 = 0.2408974649D-01 E2= -0.8070220241D-01 ANorm= 0.1087074135D+01 E2 = -0.6100310332D+00 EUMP2 = -0.22842540887262D+03 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 canonical form, NReq=5774769. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 27. 24 vectors produced by pass 0 Test12= 3.08D-15 3.70D-09 XBig12= 7.15D+00 1.55D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 3.08D-15 3.70D-09 XBig12= 2.81D-01 1.19D-01. 24 vectors produced by pass 2 Test12= 3.08D-15 3.70D-09 XBig12= 4.89D-03 1.87D-02. 24 vectors produced by pass 3 Test12= 3.08D-15 3.70D-09 XBig12= 5.92D-05 1.69D-03. 24 vectors produced by pass 4 Test12= 3.08D-15 3.70D-09 XBig12= 4.67D-07 1.54D-04. 24 vectors produced by pass 5 Test12= 3.08D-15 3.70D-09 XBig12= 1.67D-09 7.23D-06. 16 vectors produced by pass 6 Test12= 3.08D-15 3.70D-09 XBig12= 5.84D-12 4.19D-07. 3 vectors produced by pass 7 Test12= 3.08D-15 3.70D-09 XBig12= 3.36D-14 3.14D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 163 with 27 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. MDV= 33554432. Form MO integral derivatives with frozen-active canonical formalism. Discarding MO integrals. Reordered first order wavefunction length = 1384448 In DefCFB: NBatch= 1 ICI= 16 ICA= 52 LFMax= 18 Large arrays: LIAPS= 15388672 LIARS= 5940480 words. Semi-Direct transformation. ModeAB= 2 MOrb= 16 LenV= 33319585 LASXX= 2061676 LTotXX= 2061676 LenRXX= 2061676 LTotAB= 2157776 MaxLAS= 2552448 LenRXY= 2552448 NonZer= 4123352 LenScr= 6958080 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 11572204 MaxDsk= -1 SrtSym= F ITran= 4 JobTyp=0 Pass 1: I= 1 to 16. (rs|ai) integrals will be sorted in core. SymMOI: orbitals are not symmetric. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2408974649D-01 E2= -0.8070220241D-01 alpha-beta T2 = 0.1335506814D+00 E2= -0.4486266284D+00 beta-beta T2 = 0.2408974649D-01 E2= -0.8070220241D-01 ANorm= 0.1537354985D+01 E2 = -0.6100310332D+00 EUMP2 = -0.22842540887262D+03 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. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=8.10D-03 Max=1.47D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.64D-03 Max=2.05D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=7.79D-04 Max=6.04D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=3.02D-04 Max=2.45D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.50D-05 Max=1.05D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.54D-05 Max=3.12D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=8.98D-06 Max=1.25D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.76D-06 Max=1.63D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=4.43D-07 Max=3.50D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.32D-07 Max=9.68D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.96D-08 Max=1.16D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=2.57D-09 Max=1.71D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=4.61D-10 Max=4.06D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=6.84D-11 Max=5.19D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 13 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 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=F DoGrad=F DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. R2 and R3 integrals will be kept in memory, NReq= 6326062. DD1Dir will call FoFMem 1 times, MxPair= 272 NAB= 136 NAA= 0 NBB= 0. G2PCM: DoFxE=F DoFxN=F DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. Discarding MO integrals. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.62071 -20.56302 -11.39977 -11.24007 -1.45984 Alpha occ. eigenvalues -- -1.35715 -1.02316 -0.81743 -0.70588 -0.67560 Alpha occ. eigenvalues -- -0.64491 -0.58026 -0.56650 -0.55449 -0.48232 Alpha occ. eigenvalues -- -0.45637 Alpha virt. eigenvalues -- 0.17690 0.23327 0.26695 0.31230 0.33286 Alpha virt. eigenvalues -- 0.39783 0.47039 0.50769 0.73693 0.76568 Alpha virt. eigenvalues -- 0.80771 0.82004 0.83240 0.91348 0.99854 Alpha virt. eigenvalues -- 1.05569 1.09320 1.12309 1.15461 1.20537 Alpha virt. eigenvalues -- 1.21108 1.23716 1.31632 1.32403 1.34331 Alpha virt. eigenvalues -- 1.59984 1.63516 1.65835 1.75041 1.83290 Alpha virt. eigenvalues -- 2.00403 2.02757 2.08840 2.09228 2.12867 Alpha virt. eigenvalues -- 2.19938 2.28559 2.35281 2.51956 2.54637 Alpha virt. eigenvalues -- 2.64238 2.76486 2.78585 2.96364 3.03736 Alpha virt. eigenvalues -- 3.16345 3.30748 3.41596 4.20309 4.42192 Alpha virt. eigenvalues -- 4.56293 4.84447 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.234573 0.362098 -0.067591 -0.095034 0.006506 0.374759 2 C 0.362098 4.100268 0.587829 0.284224 -0.008833 -0.026970 3 O -0.067591 0.587829 8.171196 -0.081970 0.007439 0.001100 4 O -0.095034 0.284224 -0.081970 8.354431 0.242918 0.001924 5 H 0.006506 -0.008833 0.007439 0.242918 0.266166 -0.000228 6 H 0.374759 -0.026970 0.001100 0.001924 -0.000228 0.465527 7 H 0.384052 -0.036766 0.002528 0.002970 -0.000180 -0.018028 8 H 0.374765 -0.026965 0.001096 0.001921 -0.000228 -0.019792 7 8 1 C 0.384052 0.374765 2 C -0.036766 -0.026965 3 O 0.002528 0.001096 4 O 0.002970 0.001921 5 H -0.000180 -0.000228 6 H -0.018028 -0.019792 7 H 0.471308 -0.018025 8 H -0.018025 0.465492 Mulliken charges: 1 1 C -0.574128 2 C 0.765115 3 O -0.621627 4 O -0.711384 5 H 0.486440 6 H 0.221708 7 H 0.212142 8 H 0.221735 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.081457 2 C 0.765115 3 O -0.621627 4 O -0.224945 APT charges: 1 1 C -0.115168 2 C 1.306980 3 O -0.800510 4 O -0.877316 5 H 0.355428 6 H 0.048703 7 H 0.033169 8 H 0.048714 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.015418 2 C 1.306980 3 O -0.800510 4 O -0.521888 Electronic spatial extent (au): = 254.4960 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0031 Y= -2.0543 Z= 0.0001 Tot= 2.2861 Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.2166 YY= -29.3504 ZZ= -22.8030 XY= 2.6570 XZ= 0.0000 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.2400 YY= -5.8937 ZZ= 0.6537 XY= 2.6570 XZ= 0.0000 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -12.3190 YYY= -2.9279 ZZZ= 0.0018 XYY= 1.9512 XXY= -5.7482 XXZ= 0.0013 XZZ= -0.8762 YZZ= -0.8440 YYZ= -0.0010 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -139.1108 YYYY= -126.5270 ZZZZ= -25.0305 XXXY= 12.3071 XXXZ= -0.0010 YYYX= 4.8474 YYYZ= 0.0006 ZZZX= 0.0030 ZZZY= -0.0006 XXYY= -42.9583 XXZZ= -29.8779 YYZZ= -23.6603 XXYZ= -0.0013 YYXZ= -0.0029 ZZXY= -1.1578 N-N= 1.206239242855D+02 E-N=-7.777246199300D+02 KE= 2.270798371813D+02 Exact polarizability: 34.173 -1.387 36.758 0.000 0.000 21.639 Approx polarizability: 22.215 -1.874 26.671 0.000 0.000 17.230 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=2 Calling FoFJK, ICntrl= 10100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -11.7611 -10.1916 -0.0013 -0.0008 0.0014 15.2821 Low frequencies --- 84.5860 432.3662 559.3399 Diagonal vibrational polarizability: 8.9357801 10.4572160 16.4950951 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 -- 84.5534 432.3660 559.3341 Red. masses -- 1.0873 2.9175 1.5914 Frc consts -- 0.0046 0.3213 0.2933 IR Inten -- 1.0585 6.2000 34.2075 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.07 0.19 0.00 0.00 0.00 -0.01 2 6 0.00 0.00 -0.02 0.01 -0.15 0.00 0.00 0.00 0.22 3 8 0.00 0.00 0.05 0.15 -0.08 0.00 0.00 0.00 -0.06 4 8 0.00 0.00 -0.05 -0.22 -0.03 0.00 0.00 0.00 -0.01 5 1 0.00 0.00 0.01 -0.16 0.26 0.00 0.00 0.00 -0.75 6 1 -0.04 -0.50 0.32 0.33 0.33 -0.01 -0.37 -0.01 -0.13 7 1 0.00 0.00 -0.54 -0.37 0.42 0.00 0.00 0.00 -0.27 8 1 0.04 0.50 0.32 0.33 0.33 0.01 0.37 0.01 -0.13 4 5 6 A A A Frequencies -- 582.4307 672.4596 890.8049 Red. masses -- 4.2610 1.5134 3.9949 Frc consts -- 0.8516 0.4032 1.8677 IR Inten -- 66.7288 153.9800 4.2827 Atom AN X Y Z X Y Z X Y Z 1 6 -0.25 0.06 0.00 0.00 0.00 -0.03 0.32 -0.04 0.00 2 6 -0.15 -0.01 0.00 0.00 0.00 -0.15 -0.11 0.10 0.00 3 8 0.25 0.19 0.00 0.00 0.00 0.07 -0.08 0.20 0.00 4 8 0.09 -0.20 0.00 0.00 0.00 0.11 -0.14 -0.20 0.00 5 1 -0.02 -0.72 0.00 0.00 0.00 -0.91 -0.21 -0.52 0.00 6 1 -0.19 0.10 0.00 0.23 -0.04 0.07 0.36 -0.03 0.00 7 1 -0.38 0.13 0.00 0.00 0.00 0.11 0.44 -0.08 0.00 8 1 -0.19 0.10 0.00 -0.23 0.04 0.07 0.36 -0.03 0.00 7 8 9 A A A Frequencies -- 1034.2213 1099.8573 1227.1895 Red. masses -- 1.6082 1.7247 1.7978 Frc consts -- 1.0135 1.2292 1.5952 IR Inten -- 97.1122 10.7425 285.6250 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.16 0.00 0.00 0.00 0.16 0.05 0.08 0.00 2 6 0.08 0.03 0.00 0.00 0.00 -0.19 -0.11 -0.08 0.00 3 8 0.03 -0.03 0.00 0.00 0.00 0.04 0.05 -0.08 0.00 4 8 -0.06 -0.10 0.00 0.00 0.00 0.02 0.00 0.15 0.00 5 1 0.02 0.26 0.00 0.00 0.00 0.02 -0.20 -0.82 0.00 6 1 -0.45 -0.16 0.07 -0.60 0.17 -0.16 -0.09 -0.11 0.08 7 1 0.62 -0.19 0.00 0.00 0.00 -0.34 0.40 -0.11 0.00 8 1 -0.45 -0.16 -0.07 0.60 -0.17 -0.16 -0.09 -0.11 -0.08 10 11 12 A A A Frequencies -- 1384.0760 1463.2778 1523.5076 Red. masses -- 1.8511 1.5753 1.0558 Frc consts -- 2.0894 1.9873 1.4438 IR Inten -- 57.2544 92.6884 22.6527 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 0.00 0.17 -0.01 0.00 0.01 0.05 0.00 2 6 0.21 0.14 0.00 -0.11 -0.08 0.00 0.03 0.00 0.00 3 8 -0.01 -0.05 0.00 0.00 0.03 0.00 -0.01 0.02 0.00 4 8 -0.08 -0.01 0.00 0.03 0.01 0.00 -0.01 0.00 0.00 5 1 -0.21 -0.65 0.00 0.07 0.22 0.00 -0.01 -0.05 0.00 6 1 -0.29 0.11 -0.18 -0.54 -0.05 -0.20 0.07 -0.51 0.37 7 1 -0.41 0.18 0.00 -0.39 0.29 0.00 -0.36 0.23 0.00 8 1 -0.29 0.11 0.18 -0.54 -0.05 0.20 0.07 -0.51 -0.37 13 14 15 A A A Frequencies -- 1525.5640 1834.8285 3131.9261 Red. masses -- 1.0459 9.1673 1.0364 Frc consts -- 1.4342 18.1838 5.9895 IR Inten -- 13.8937 381.7349 0.6618 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.05 0.07 -0.04 0.00 -0.05 0.02 0.00 2 6 0.00 0.00 0.02 -0.39 0.58 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.20 -0.37 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.02 -0.06 0.00 0.00 0.00 0.00 5 1 0.00 0.00 -0.01 0.11 0.42 0.00 0.00 0.00 0.00 6 1 0.36 0.32 -0.06 0.12 -0.12 0.07 0.16 -0.33 -0.51 7 1 0.00 0.00 -0.73 -0.22 0.15 0.00 0.21 0.41 0.00 8 1 -0.36 -0.32 -0.06 0.12 -0.12 -0.07 0.16 -0.33 0.51 16 17 18 A A A Frequencies -- 3218.2030 3255.5810 3681.9298 Red. masses -- 1.1019 1.1053 1.0642 Frc consts -- 6.7240 6.9022 8.4997 IR Inten -- 1.9767 5.2148 108.7538 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.09 -0.02 -0.09 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 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.01 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.98 -0.20 0.00 6 1 0.19 -0.38 -0.56 -0.09 0.16 0.27 0.00 0.00 0.00 7 1 0.00 0.00 0.01 0.42 0.78 0.00 0.00 0.00 0.00 8 1 -0.19 0.38 -0.56 -0.09 0.16 -0.27 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 8 and mass 15.99491 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: 60.02113 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 161.261053 190.648855 340.692003 X 0.996451 0.084176 0.000001 Y -0.084176 0.996451 -0.000002 Z -0.000001 0.000002 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.53710 0.45431 0.25423 Rotational constants (GHZ): 11.19143 9.46631 5.29728 Zero-point vibrational energy 165097.3 (Joules/Mol) 39.45920 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 121.65 622.08 804.76 837.99 967.52 (Kelvin) 1281.67 1488.01 1582.45 1765.65 1991.37 2105.33 2191.98 2194.94 2639.91 4506.14 4630.27 4684.05 5297.47 Zero-point correction= 0.062882 (Hartree/Particle) Thermal correction to Energy= 0.067388 Thermal correction to Enthalpy= 0.068333 Thermal correction to Gibbs Free Energy= 0.035823 Sum of electronic and zero-point Energies= -228.362527 Sum of electronic and thermal Energies= -228.358021 Sum of electronic and thermal Enthalpies= -228.357076 Sum of electronic and thermal Free Energies= -228.389586 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 42.287 14.071 68.423 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.196 Rotational 0.889 2.981 23.864 Vibrational 40.509 8.110 6.362 Vibration 1 0.601 1.960 3.782 Vibration 2 0.793 1.400 0.851 Vibration 3 0.915 1.119 0.525 Vibration 4 0.939 1.069 0.481 Q Log10(Q) Ln(Q) Total Bot 0.333225D-16 -16.477262 -37.940298 Total V=0 0.279574D+13 12.446496 28.659117 Vib (Bot) 0.497642D-28 -28.303083 -65.170257 Vib (Bot) 1 0.243390D+01 0.386302 0.889494 Vib (Bot) 2 0.402244D+00 -0.395510 -0.910696 Vib (Bot) 3 0.278051D+00 -0.555876 -1.279952 Vib (Bot) 4 0.260994D+00 -0.583369 -1.343257 Vib (V=0) 0.417518D+01 0.620675 1.429158 Vib (V=0) 1 0.298473D+01 0.474904 1.093508 Vib (V=0) 2 0.114172D+01 0.057558 0.132533 Vib (V=0) 3 0.107211D+01 0.030240 0.069631 Vib (V=0) 4 0.106402D+01 0.026950 0.062054 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.182773D+08 7.261911 16.721169 Rotational 0.366361D+05 4.563909 10.508789 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000029467 0.000007089 -0.000044594 2 6 0.000133074 -0.000026643 0.000051250 3 8 -0.000066856 0.000009812 -0.000066735 4 8 -0.000098084 0.000007024 0.000016311 5 1 0.000001059 0.000000584 0.000006754 6 1 -0.000005577 -0.000002123 -0.000001050 7 1 0.000012795 0.000000851 0.000035274 8 1 -0.000005878 0.000003406 0.000002790 ------------------------------------------------------------------- Cartesian Forces: Max 0.000133074 RMS 0.000043038 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000091879 RMS 0.000029846 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 --- 0.00052 0.02162 0.04790 0.05968 0.06026 Eigenvalues --- 0.13387 0.13866 0.14786 0.15758 0.21841 Eigenvalues --- 0.26892 0.35531 0.36000 0.36302 0.37015 Eigenvalues --- 0.42374 0.49463 0.86545 Angle between quadratic step and forces= 72.83 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00032502 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83486 0.00001 0.00000 0.00006 0.00006 2.83492 R2 2.06427 0.00000 0.00000 0.00001 0.00001 2.06428 R3 2.05710 0.00000 0.00000 -0.00002 -0.00002 2.05709 R4 2.06428 0.00000 0.00000 0.00000 0.00000 2.06428 R5 2.30789 -0.00009 0.00000 -0.00013 -0.00013 2.30776 R6 2.56453 0.00009 0.00000 0.00024 0.00024 2.56477 R7 1.85284 0.00001 0.00000 0.00003 0.00003 1.85286 A1 1.91452 0.00000 0.00000 -0.00002 -0.00002 1.91451 A2 1.91190 -0.00004 0.00000 -0.00031 -0.00031 1.91159 A3 1.91446 0.00000 0.00000 0.00005 0.00005 1.91450 A4 1.92049 0.00002 0.00000 0.00014 0.00014 1.92063 A5 1.88184 0.00000 0.00000 -0.00005 -0.00005 1.88180 A6 1.92043 0.00002 0.00000 0.00020 0.00020 1.92062 A7 2.20210 -0.00004 0.00000 -0.00015 -0.00015 2.20195 A8 1.94206 0.00003 0.00000 0.00012 0.00012 1.94219 A9 2.13902 0.00001 0.00000 0.00003 0.00003 2.13905 A10 1.85941 -0.00002 0.00000 -0.00016 -0.00016 1.85926 D1 -2.11045 0.00000 0.00000 0.00073 0.00073 -2.10972 D2 1.03139 -0.00001 0.00000 0.00048 0.00048 1.03187 D3 -0.00074 0.00000 0.00000 0.00069 0.00069 -0.00005 D4 3.14110 0.00000 0.00000 0.00045 0.00045 3.14155 D5 2.10885 0.00001 0.00000 0.00077 0.00077 2.10961 D6 -1.03249 0.00000 0.00000 0.00052 0.00052 -1.03197 D7 3.14141 0.00001 0.00000 0.00018 0.00018 3.14159 D8 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 Item Value Threshold Converged? Maximum Force 0.000092 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.000795 0.001800 YES RMS Displacement 0.000325 0.001200 YES Predicted change in Energy=-3.578847D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5001 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0924 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0886 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0924 -DE/DX = 0.0 ! ! R5 R(2,3) 1.2213 -DE/DX = -0.0001 ! ! R6 R(2,4) 1.3571 -DE/DX = 0.0001 ! ! R7 R(4,5) 0.9805 -DE/DX = 0.0 ! ! A1 A(2,1,6) 109.6941 -DE/DX = 0.0 ! ! A2 A(2,1,7) 109.5439 -DE/DX = 0.0 ! ! A3 A(2,1,8) 109.6903 -DE/DX = 0.0 ! ! A4 A(6,1,7) 110.0358 -DE/DX = 0.0 ! ! A5 A(6,1,8) 107.8217 -DE/DX = 0.0 ! ! A6 A(7,1,8) 110.0324 -DE/DX = 0.0 ! ! A7 A(1,2,3) 126.1713 -DE/DX = 0.0 ! ! A8 A(1,2,4) 111.272 -DE/DX = 0.0 ! ! A9 A(3,2,4) 122.5568 -DE/DX = 0.0 ! ! A10 A(2,4,5) 106.5364 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -120.92 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) 59.0944 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -0.0427 -DE/DX = 0.0 ! ! D4 D(7,1,2,4) 179.9718 -DE/DX = 0.0 ! ! D5 D(8,1,2,3) 120.828 -DE/DX = 0.0 ! ! D6 D(8,1,2,4) -59.1576 -DE/DX = 0.0 ! ! D7 D(1,2,4,5) 179.9898 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 0 minutes 56.6 seconds. File lengths (MBytes): RWF= 209 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 20 19:42:51 2019.