Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/350731/Gau-4800.inp" -scrdir="/scratch/webmo-13362/350731/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 4801. 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; ------------- Acetate anion ------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 C C 1 B1 O 2 B2 1 A1 O 2 B3 1 A2 3 D1 0 H 1 B4 2 A3 3 D2 0 H 1 B5 2 A4 3 D3 0 H 1 B6 2 A5 3 D4 0 Variables: B1 1.54206 B2 1.26836 B3 1.26731 B4 1.11789 B5 1.12593 B6 1.12557 A1 115.54128 A2 117.17341 A3 111.23129 A4 108.76531 A5 109.81937 D1 178.32823 D2 166.41264 D3 -73.08158 D4 44.14016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5421 estimate D2E/DX2 ! ! R2 R(1,5) 1.1179 estimate D2E/DX2 ! ! R3 R(1,6) 1.1259 estimate D2E/DX2 ! ! R4 R(1,7) 1.1256 estimate D2E/DX2 ! ! R5 R(2,3) 1.2684 estimate D2E/DX2 ! ! R6 R(2,4) 1.2673 estimate D2E/DX2 ! ! A1 A(2,1,5) 111.2313 estimate D2E/DX2 ! ! A2 A(2,1,6) 108.7653 estimate D2E/DX2 ! ! A3 A(2,1,7) 109.8194 estimate D2E/DX2 ! ! A4 A(5,1,6) 109.3613 estimate D2E/DX2 ! ! A5 A(5,1,7) 110.2087 estimate D2E/DX2 ! ! A6 A(6,1,7) 107.3611 estimate D2E/DX2 ! ! A7 A(1,2,3) 115.5413 estimate D2E/DX2 ! ! A8 A(1,2,4) 117.1734 estimate D2E/DX2 ! ! A9 A(3,2,4) 127.2607 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 166.4126 estimate D2E/DX2 ! ! D2 D(5,1,2,4) -15.2591 estimate D2E/DX2 ! ! D3 D(6,1,2,3) -73.0816 estimate D2E/DX2 ! ! D4 D(6,1,2,4) 105.2466 estimate D2E/DX2 ! ! D5 D(7,1,2,3) 44.1402 estimate D2E/DX2 ! ! D6 D(7,1,2,4) -137.5316 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 31 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 1.542061 3 8 0 1.144408 0.000000 2.088928 4 8 0 -1.126953 0.032891 2.120821 5 1 0 -1.012847 -0.244797 -0.404824 6 1 0 0.310240 1.019941 -0.362203 7 1 0 0.759908 -0.737436 -0.381633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542061 0.000000 3 O 2.381867 1.268358 0.000000 4 O 2.401872 1.267307 2.271823 0.000000 5 H 1.117885 2.208200 3.306429 2.543426 0.000000 6 H 1.125930 2.182373 2.782833 3.034007 1.830830 7 H 1.125574 2.195875 2.606784 3.227371 1.840080 6 7 6 H 0.000000 7 H 1.814098 0.000000 Stoichiometry C2H3O2(1-) Framework group C1[X(C2H3O2)] Deg. of freedom 15 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 -1.346692 -0.055755 -0.001988 2 6 0 0.194301 0.000928 -0.010918 3 8 0 0.698821 1.164553 0.002118 4 8 0 0.814197 -1.104338 0.002662 5 1 0 -1.715635 -1.079289 -0.258753 6 1 0 -1.713589 0.226716 1.024323 7 1 0 -1.760579 0.699815 -0.726369 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3303328 9.9289064 5.4820900 Standard basis: 6-31G(d) (6D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 124 primitive gaussians, 66 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 111.0551110079 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 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= 7. 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 -1.346692 -0.055755 -0.001988 2 C 2 1.9255 1.100 0.194301 0.000928 -0.010918 3 O 3 1.7500 1.100 0.698821 1.164553 0.002118 4 O 4 1.7500 1.100 0.814197 -1.104338 0.002662 5 H 5 1.4430 1.100 -1.715635 -1.079289 -0.258753 6 H 6 1.4430 1.100 -1.713589 0.226716 1.024323 7 H 7 1.4430 1.100 -1.760579 0.699815 -0.726369 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 4.61D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 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=6110680. 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= 1939248. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 521. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 721 675. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 256. Iteration 1 A^-1*A deviation from orthogonality is 6.41D-13 for 686 661. Error on total polarization charges = 0.00521 SCF Done: E(RHF) = -227.327071332 A.U. after 13 cycles NFock= 13 Conv=0.50D-08 -V/T= 2.0034 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 66 NBasis= 66 NAE= 16 NBE= 16 NFC= 4 NFV= 0 NROrb= 62 NOA= 12 NOB= 12 NVA= 50 NVB= 50 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 = 0.2500431007D-01 E2= -0.8257609592D-01 alpha-beta T2 = 0.1359566920D+00 E2= -0.4497292628D+00 beta-beta T2 = 0.2500431007D-01 E2= -0.8257609592D-01 ANorm= 0.1089020345D+01 E2 = -0.6148814546D+00 EUMP2 = -0.22794195278655D+03 IDoAtm=1111111 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=5371970. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=8.85D-03 Max=1.17D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.89D-03 Max=2.26D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=8.22D-04 Max=9.44D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.76D-04 Max=2.00D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.09D-05 Max=5.41D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.02D-05 Max=7.88D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.45D-06 Max=3.34D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.06D-06 Max=8.34D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=4.32D-07 Max=3.74D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.13D-07 Max=1.78D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.15D-08 Max=2.54D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=2.89D-09 Max=1.85D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=5.64D-10 Max=4.82D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=9.04D-11 Max=5.97D-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) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.46088 -20.45820 -11.30645 -11.20729 -1.32469 Alpha occ. eigenvalues -- -1.22338 -0.94074 -0.67470 -0.57735 -0.57610 Alpha occ. eigenvalues -- -0.56297 -0.51216 -0.47611 -0.36974 -0.36361 Alpha occ. eigenvalues -- -0.35850 Alpha virt. eigenvalues -- 0.25173 0.27281 0.32852 0.36208 0.44070 Alpha virt. eigenvalues -- 0.52526 0.58966 0.78748 0.85529 0.86100 Alpha virt. eigenvalues -- 0.87884 0.89906 0.97460 1.04364 1.12978 Alpha virt. eigenvalues -- 1.13485 1.16835 1.20647 1.23727 1.31587 Alpha virt. eigenvalues -- 1.37622 1.39261 1.40828 1.44580 1.70672 Alpha virt. eigenvalues -- 1.77279 1.83131 1.92474 2.09616 2.11806 Alpha virt. eigenvalues -- 2.15021 2.19175 2.23642 2.24496 2.31056 Alpha virt. eigenvalues -- 2.36410 2.46410 2.54268 2.58056 2.79103 Alpha virt. eigenvalues -- 2.83832 3.08908 3.18916 3.29332 3.34463 Alpha virt. eigenvalues -- 3.51452 4.28957 4.54724 4.57697 4.88660 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.380056 0.334457 -0.122517 -0.115175 0.357994 0.368380 2 C 0.334457 4.035003 0.481799 0.502397 -0.030677 -0.023684 3 O -0.122517 0.481799 8.528228 -0.085692 0.003711 0.001832 4 O -0.115175 0.502397 -0.085692 8.497222 0.008094 0.001207 5 H 0.357994 -0.030677 0.003711 0.008094 0.556959 -0.022034 6 H 0.368380 -0.023684 0.001832 0.001207 -0.022034 0.537762 7 H 0.363852 -0.027584 0.005039 0.002506 -0.023610 -0.023169 7 1 C 0.363852 2 C -0.027584 3 O 0.005039 4 O 0.002506 5 H -0.023610 6 H -0.023169 7 H 0.550521 Mulliken charges: 1 1 C -0.567047 2 C 0.728289 3 O -0.812399 4 O -0.810557 5 H 0.149564 6 H 0.159705 7 H 0.152446 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.105333 2 C 0.728289 3 O -0.812399 4 O -0.810557 Electronic spatial extent (au): = 256.3643 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.0107 Y= -0.1973 Z= 0.0227 Tot= 5.0146 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.8808 YY= -34.9601 ZZ= -24.0976 XY= 0.1877 XZ= -0.1135 YZ= 0.0123 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2347 YY= -5.3139 ZZ= 5.5486 XY= 0.1877 XZ= -0.1135 YZ= 0.0123 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.4060 YYY= -1.1758 ZZZ= 0.5006 XYY= -6.6424 XXY= 0.8184 XXZ= 0.1247 XZZ= 0.7919 YZZ= 0.4339 YYZ= -0.3534 XYZ= -0.0028 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -177.9413 YYYY= -137.8723 ZZZZ= -28.0836 XXXY= -0.1042 XXXZ= -0.2441 YYYX= 0.4504 YYYZ= 0.0596 ZZZX= -0.9073 ZZZY= 0.0376 XXYY= -53.5860 XXZZ= -32.0560 YYZZ= -25.8019 XXYZ= -0.0218 YYXZ= 0.7214 ZZXY= -0.8616 N-N= 1.110551110079D+02 E-N=-7.665203617419D+02 KE= 2.265654095168D+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 0.003657688 0.000109667 -0.013607223 2 6 0.000632618 0.000042763 0.000880758 3 8 -0.000340508 0.000016690 0.000280812 4 8 0.000340185 -0.000090188 -0.000928187 5 1 0.015416042 0.004119827 0.004088509 6 1 -0.005831767 -0.017376540 0.004189644 7 1 -0.013874258 0.013177781 0.005095686 ------------------------------------------------------------------- Cartesian Forces: Max 0.017376540 RMS 0.007615368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019737813 RMS 0.007014455 Search for a local minimum. Step number 1 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00235 0.06939 0.07333 0.16000 Eigenvalues --- 0.16000 0.16000 0.25000 0.25000 0.28337 Eigenvalues --- 0.30970 0.31005 0.31779 0.76806 0.77156 RFO step: Lambda=-3.35156020D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02424081 RMS(Int)= 0.00024149 Iteration 2 RMS(Cart)= 0.00025762 RMS(Int)= 0.00004091 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00004091 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91407 0.00023 0.00000 0.00081 0.00081 2.91489 R2 2.11250 -0.01634 0.00000 -0.05088 -0.05088 2.06162 R3 2.12770 -0.01870 0.00000 -0.05973 -0.05973 2.06797 R4 2.12703 -0.01974 0.00000 -0.06298 -0.06298 2.06405 R5 2.39685 -0.00017 0.00000 -0.00022 -0.00022 2.39663 R6 2.39486 -0.00074 0.00000 -0.00096 -0.00096 2.39390 A1 1.94135 0.00187 0.00000 0.01070 0.01064 1.95199 A2 1.89831 0.00209 0.00000 0.01258 0.01250 1.91082 A3 1.91671 0.00185 0.00000 0.01230 0.01222 1.92893 A4 1.90871 -0.00239 0.00000 -0.01658 -0.01662 1.89209 A5 1.92350 -0.00194 0.00000 -0.01145 -0.01152 1.91198 A6 1.87380 -0.00159 0.00000 -0.00806 -0.00816 1.86564 A7 2.01658 0.00110 0.00000 0.00441 0.00440 2.02098 A8 2.04506 -0.00131 0.00000 -0.00510 -0.00511 2.03995 A9 2.22112 0.00021 0.00000 0.00092 0.00091 2.22203 D1 2.90445 0.00017 0.00000 0.00321 0.00322 2.90767 D2 -0.26632 0.00022 0.00000 0.01105 0.01106 -0.25526 D3 -1.27551 -0.00026 0.00000 -0.00250 -0.00252 -1.27804 D4 1.83690 -0.00021 0.00000 0.00534 0.00532 1.84222 D5 0.77039 0.00010 0.00000 0.00207 0.00208 0.77247 D6 -2.40038 0.00014 0.00000 0.00991 0.00992 -2.39046 Item Value Threshold Converged? Maximum Force 0.019738 0.000450 NO RMS Force 0.007014 0.000300 NO Maximum Displacement 0.061970 0.001800 NO RMS Displacement 0.024182 0.001200 NO Predicted change in Energy=-1.694809D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002057 0.000206 0.000698 2 6 0 0.002990 0.002217 1.543189 3 8 0 1.145206 0.001572 2.094347 4 8 0 -1.126301 0.028421 2.116597 5 1 0 -0.983541 -0.233873 -0.404275 6 1 0 0.300752 0.987148 -0.365735 7 1 0 0.733593 -0.715092 -0.381670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542492 0.000000 3 O 2.385406 1.268241 0.000000 4 O 2.398127 1.266800 2.271775 0.000000 5 H 1.090962 2.195813 3.290913 2.538498 0.000000 6 H 1.094324 2.168580 2.781450 3.019538 1.772508 7 H 1.092247 2.180228 2.610305 3.202086 1.783432 6 7 6 H 0.000000 7 H 1.756481 0.000000 Stoichiometry C2H3O2(1-) Framework group C1[X(C2H3O2)] Deg. of freedom 15 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 -1.347210 -0.036452 -0.002596 2 6 0 0.194839 0.000079 -0.008244 3 8 0 0.719530 1.154652 0.001655 4 8 0 0.794237 -1.115895 0.001971 5 1 0 -1.730593 -1.028379 -0.246105 6 1 0 -1.715250 0.242319 0.989563 7 1 0 -1.750070 0.694246 -0.707427 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3778015 9.9514857 5.4875395 Standard basis: 6-31G(d) (6D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 124 primitive gaussians, 66 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 111.3809880704 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 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= 7. 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 -1.347210 -0.036452 -0.002596 2 C 2 1.9255 1.100 0.194839 0.000079 -0.008244 3 O 3 1.7500 1.100 0.719530 1.154652 0.001655 4 O 4 1.7500 1.100 0.794237 -1.115895 0.001971 5 H 5 1.4430 1.100 -1.730593 -1.028379 -0.246105 6 H 6 1.4430 1.100 -1.715250 0.242319 0.989563 7 H 7 1.4430 1.100 -1.750070 0.694246 -0.707427 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 4.57D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-13362/350731/Gau-4801.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 0.000263 0.000178 0.007604 Ang= 0.87 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=6108960. 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= 1934427. Iteration 1 A*A^-1 deviation from unit magnitude is 5.22D-15 for 119. Iteration 1 A*A^-1 deviation from orthogonality is 3.47D-15 for 613 552. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 648. Iteration 1 A^-1*A deviation from orthogonality is 1.27D-13 for 687 679. Error on total polarization charges = 0.00509 SCF Done: E(RHF) = -227.329846819 A.U. after 12 cycles NFock= 12 Conv=0.28D-08 -V/T= 2.0028 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 66 NBasis= 66 NAE= 16 NBE= 16 NFC= 4 NFV= 0 NROrb= 62 NOA= 12 NOB= 12 NVA= 50 NVB= 50 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 = 0.2490713655D-01 E2= -0.8254258179D-01 alpha-beta T2 = 0.1347421847D+00 E2= -0.4486425742D+00 beta-beta T2 = 0.2490713655D-01 E2= -0.8254258179D-01 ANorm= 0.1088373308D+01 E2 = -0.6137277377D+00 EUMP2 = -0.22794357455687D+03 IDoAtm=1111111 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=5368535. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=8.81D-03 Max=1.24D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.84D-03 Max=2.30D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=8.15D-04 Max=9.34D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.71D-04 Max=1.97D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=5.94D-05 Max=5.31D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=9.47D-06 Max=6.85D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.86D-06 Max=2.98D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=9.52D-07 Max=7.56D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.47D-07 Max=2.83D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=9.48D-08 Max=1.40D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.91D-08 Max=2.60D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=2.67D-09 Max=1.77D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=4.99D-10 Max=4.42D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=8.15D-11 Max=5.01D-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 0.000557214 0.000514666 0.000644229 2 6 0.000067386 -0.001105959 -0.000670538 3 8 -0.000303057 0.000379458 -0.000074577 4 8 -0.000170709 0.000347550 0.000383014 5 1 -0.001044096 -0.000251870 -0.000033667 6 1 0.000148514 0.001099076 -0.000165483 7 1 0.000744747 -0.000982922 -0.000082979 ------------------------------------------------------------------- Cartesian Forces: Max 0.001105959 RMS 0.000583321 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001164715 RMS 0.000504009 Search for a local minimum. Step number 2 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.62D-03 DEPred=-1.69D-03 R= 9.57D-01 TightC=F SS= 1.41D+00 RLast= 1.06D-01 DXNew= 5.0454D-01 3.1940D-01 Trust test= 9.57D-01 RLast= 1.06D-01 DXMaxT set to 3.19D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00233 0.06810 0.07182 0.15993 Eigenvalues --- 0.16000 0.16166 0.24995 0.25022 0.28321 Eigenvalues --- 0.30986 0.31480 0.33301 0.76807 0.77174 RFO step: Lambda=-1.40894800D-04 EMin= 2.29949853D-03 Quartic linear search produced a step of -0.05649. Iteration 1 RMS(Cart)= 0.03486752 RMS(Int)= 0.00324670 Iteration 2 RMS(Cart)= 0.00249905 RMS(Int)= 0.00233788 Iteration 3 RMS(Cart)= 0.00000435 RMS(Int)= 0.00233787 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00233787 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91489 -0.00036 -0.00005 -0.00112 -0.00117 2.91372 R2 2.06162 0.00102 0.00287 -0.00241 0.00046 2.06208 R3 2.06797 0.00108 0.00337 -0.00309 0.00028 2.06825 R4 2.06405 0.00116 0.00356 -0.00320 0.00036 2.06441 R5 2.39663 -0.00029 0.00001 -0.00038 -0.00037 2.39626 R6 2.39390 0.00032 0.00005 0.00029 0.00035 2.39425 A1 1.95199 -0.00051 -0.00060 -0.00245 -0.00305 1.94895 A2 1.91082 -0.00009 -0.00071 0.00130 0.00060 1.91142 A3 1.92893 -0.00032 -0.00069 -0.00030 -0.00099 1.92794 A4 1.89209 0.00024 0.00094 -0.00088 0.00006 1.89216 A5 1.91198 0.00032 0.00065 -0.00022 0.00043 1.91241 A6 1.86564 0.00041 0.00046 0.00278 0.00325 1.86889 A7 2.02098 -0.00017 -0.00025 -0.00154 -0.00789 2.01309 A8 2.03995 0.00043 0.00029 -0.00031 -0.00611 2.03384 A9 2.22203 -0.00026 -0.00005 -0.00227 -0.00859 2.21344 D1 2.90767 0.00024 -0.00018 0.10246 0.10183 3.00950 D2 -0.25526 -0.00028 -0.00062 -0.08868 -0.08886 -0.34412 D3 -1.27804 0.00015 0.00014 0.10066 0.10036 -1.17768 D4 1.84222 -0.00037 -0.00030 -0.09048 -0.09034 1.75188 D5 0.77247 0.00041 -0.00012 0.10467 0.10410 0.87658 D6 -2.39046 -0.00011 -0.00056 -0.08647 -0.08659 -2.47705 Item Value Threshold Converged? Maximum Force 0.001165 0.000450 NO RMS Force 0.000504 0.000300 NO Maximum Displacement 0.110419 0.001800 NO RMS Displacement 0.035020 0.001200 NO Predicted change in Energy=-6.298242D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002997 -0.009977 0.001854 2 6 0 0.002333 -0.056214 1.543036 3 8 0 1.142677 0.039043 2.089370 4 8 0 -1.124056 0.056281 2.112104 5 1 0 -0.984324 -0.228601 -0.408186 6 1 0 0.303658 0.987393 -0.333891 7 1 0 0.731471 -0.717326 -0.401135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541876 0.000000 3 O 2.378865 1.268046 0.000000 4 O 2.393280 1.266983 2.266913 0.000000 5 H 1.091206 2.193280 3.291436 2.540186 0.000000 6 H 1.094472 2.168586 2.734138 2.981312 1.772867 7 H 1.092437 2.179109 2.635109 3.218357 1.784056 6 7 6 H 0.000000 7 H 1.758867 0.000000 Stoichiometry C2H3O2(1-) Framework group C1[X(C2H3O2)] Deg. of freedom 15 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 -1.344160 -0.039004 0.005414 2 6 0 0.195189 0.000397 -0.073535 3 8 0 0.714013 1.153789 0.018376 4 8 0 0.795235 -1.111668 0.018676 5 1 0 -1.733331 -1.035084 -0.211615 6 1 0 -1.666075 0.246199 1.011843 7 1 0 -1.780750 0.683562 -0.687915 --------------------------------------------------------------------- Rotational constants (GHZ): 11.4044408 9.9842256 5.5128682 Standard basis: 6-31G(d) (6D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 124 primitive gaussians, 66 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 111.4901701931 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 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= 7. 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 -1.344160 -0.039004 0.005414 2 C 2 1.9255 1.100 0.195189 0.000397 -0.073535 3 O 3 1.7500 1.100 0.714013 1.153789 0.018376 4 O 4 1.7500 1.100 0.795235 -1.111668 0.018676 5 H 5 1.4430 1.100 -1.733331 -1.035084 -0.211615 6 H 6 1.4430 1.100 -1.666075 0.246199 1.011843 7 H 7 1.4430 1.100 -1.780750 0.683562 -0.687915 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 4.89D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-13362/350731/Gau-4801.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000550 -0.002301 -0.001299 Ang= 0.31 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=6103674. 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= 1920000. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 628. Iteration 1 A*A^-1 deviation from orthogonality is 5.14D-15 for 610 547. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 628. Iteration 1 A^-1*A deviation from orthogonality is 5.33D-12 for 679 665. Error on total polarization charges = 0.00506 SCF Done: E(RHF) = -227.327220185 A.U. after 12 cycles NFock= 12 Conv=0.32D-08 -V/T= 2.0028 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 66 NBasis= 66 NAE= 16 NBE= 16 NFC= 4 NFV= 0 NROrb= 62 NOA= 12 NOB= 12 NVA= 50 NVB= 50 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 = 0.2494439861D-01 E2= -0.8260814562D-01 alpha-beta T2 = 0.1350315142D+00 E2= -0.4490044701D+00 beta-beta T2 = 0.2494439861D-01 E2= -0.8260814562D-01 ANorm= 0.1088540450D+01 E2 = -0.6142207613D+00 EUMP2 = -0.22794144094603D+03 IDoAtm=1111111 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=5358184. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=8.83D-03 Max=1.22D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.85D-03 Max=2.30D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=8.25D-04 Max=9.28D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.74D-04 Max=1.98D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.24D-05 Max=4.98D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.06D-05 Max=8.65D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.41D-06 Max=3.70D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.48D-06 Max=2.14D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=5.59D-07 Max=5.11D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.81D-07 Max=1.21D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.94D-08 Max=2.20D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=4.98D-09 Max=3.54D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=9.06D-10 Max=7.45D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.17D-10 Max=9.01D-10 NDo= 1 LinEq1: Iter= 14 NonCon= 0 RMS=1.80D-11 Max=2.27D-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 -0.000233626 -0.008887643 0.000098227 2 6 0.000247986 0.030844049 -0.001816017 3 8 0.001921376 -0.011005753 0.001119228 4 8 -0.002095394 -0.010221283 0.001152229 5 1 -0.000729135 -0.000793589 -0.000755975 6 1 -0.000014660 0.000701087 0.001873118 7 1 0.000903453 -0.000636868 -0.001670809 ------------------------------------------------------------------- Cartesian Forces: Max 0.030844049 RMS 0.007806529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008376647 RMS 0.004320059 Search for a local minimum. Step number 3 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 2.13D-03 DEPred=-6.30D-05 R=-3.39D+01 Trust test=-3.39D+01 RLast= 2.35D-01 DXMaxT set to 1.60D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.96560. Iteration 1 RMS(Cart)= 0.03402720 RMS(Int)= 0.00211465 Iteration 2 RMS(Cart)= 0.00231776 RMS(Int)= 0.00007740 Iteration 3 RMS(Cart)= 0.00000344 RMS(Int)= 0.00007735 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007735 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91372 0.00017 0.00113 0.00000 0.00113 2.91485 R2 2.06208 0.00111 -0.00045 0.00000 -0.00045 2.06163 R3 2.06825 0.00005 -0.00027 0.00000 -0.00027 2.06798 R4 2.06441 0.00163 -0.00035 0.00000 -0.00035 2.06406 R5 2.39626 0.00139 0.00036 0.00000 0.00036 2.39662 R6 2.39425 0.00146 -0.00033 0.00000 -0.00033 2.39392 A1 1.94895 0.00068 0.00294 0.00000 0.00294 1.95189 A2 1.91142 -0.00334 -0.00058 0.00000 -0.00058 1.91084 A3 1.92794 0.00211 0.00096 0.00000 0.00096 1.92889 A4 1.89216 0.00097 -0.00006 0.00000 -0.00006 1.89210 A5 1.91241 -0.00091 -0.00041 0.00000 -0.00041 1.91200 A6 1.86889 0.00045 -0.00314 0.00000 -0.00314 1.86576 A7 2.01309 0.00188 0.00762 0.00000 0.00782 2.02091 A8 2.03384 0.00185 0.00590 0.00000 0.00611 2.03994 A9 2.21344 -0.00035 0.00829 0.00000 0.00850 2.22194 D1 3.00950 -0.00758 -0.09833 0.00000 -0.09833 2.91118 D2 -0.34412 0.00786 0.08581 0.00000 0.08580 -0.25832 D3 -1.17768 -0.00815 -0.09691 0.00000 -0.09690 -1.27458 D4 1.75188 0.00729 0.08723 0.00000 0.08723 1.83911 D5 0.87658 -0.00838 -0.10052 0.00000 -0.10052 0.77606 D6 -2.47705 0.00706 0.08361 0.00000 0.08361 -2.39344 Item Value Threshold Converged? Maximum Force 0.008377 0.000450 NO RMS Force 0.004320 0.000300 NO Maximum Displacement 0.106629 0.001800 NO RMS Displacement 0.033828 0.001200 NO Predicted change in Energy=-2.017050D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002087 -0.000143 0.000692 2 6 0 0.002959 0.000212 1.543163 3 8 0 1.145183 0.002855 2.094285 4 8 0 -1.126276 0.029376 2.116550 5 1 0 -0.983568 -0.233693 -0.404467 6 1 0 0.300851 0.987172 -0.364692 7 1 0 0.733520 -0.715179 -0.382382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542471 0.000000 3 O 2.385332 1.268234 0.000000 4 O 2.398110 1.266806 2.271724 0.000000 5 H 1.090970 2.195726 3.291094 2.538720 0.000000 6 H 1.094329 2.168580 2.779990 3.018382 1.772520 7 H 1.092253 2.180190 2.611307 3.202791 1.783454 6 7 6 H 0.000000 7 H 1.756563 0.000000 Stoichiometry C2H3O2(1-) Framework group C1[X(C2H3O2)] Deg. of freedom 15 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 -1.347188 -0.036531 -0.002321 2 6 0 0.194827 0.000088 -0.010483 3 8 0 0.719408 1.154675 0.002228 4 8 0 0.794320 -1.115813 0.002544 5 1 0 -1.730804 -1.028597 -0.244930 6 1 0 -1.713655 0.242459 0.990364 7 1 0 -1.751201 0.693896 -0.706783 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3781401 9.9517874 5.4877882 Standard basis: 6-31G(d) (6D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 124 primitive gaussians, 66 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 111.3821243157 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 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= 7. 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 -1.347188 -0.036531 -0.002321 2 C 2 1.9255 1.100 0.194827 0.000088 -0.010483 3 O 3 1.7500 1.100 0.719408 1.154675 0.002228 4 O 4 1.7500 1.100 0.794320 -1.115813 0.002544 5 H 5 1.4430 1.100 -1.730804 -1.028597 -0.244930 6 H 6 1.4430 1.100 -1.713655 0.242459 0.990364 7 H 7 1.4430 1.100 -1.751201 0.693896 -0.706783 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 4.57D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/350731/Gau-4801.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000019 -0.000079 -0.000040 Ang= 0.01 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000531 0.002222 0.001260 Ang= -0.30 deg. Keep R1 ints in memory in canonical form, NReq=6110736. 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= 1939248. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 463. Iteration 1 A*A^-1 deviation from orthogonality is 3.92D-15 for 712 35. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 16. Iteration 1 A^-1*A deviation from orthogonality is 1.36D-09 for 775 721. Iteration 2 A*A^-1 deviation from unit magnitude is 5.55D-15 for 79. Iteration 2 A*A^-1 deviation from orthogonality is 4.99D-15 for 747 42. Iteration 2 A^-1*A deviation from unit magnitude is 1.78D-15 for 31. Iteration 2 A^-1*A deviation from orthogonality is 4.79D-16 for 780 264. Error on total polarization charges = 0.00509 SCF Done: E(RHF) = -227.329843861 A.U. after 7 cycles NFock= 7 Conv=0.34D-08 -V/T= 2.0028 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 66 NBasis= 66 NAE= 16 NBE= 16 NFC= 4 NFV= 0 NROrb= 62 NOA= 12 NOB= 12 NVA= 50 NVB= 50 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 = 0.2490760429D-01 E2= -0.8254344219D-01 alpha-beta T2 = 0.1347448042D+00 E2= -0.4486464491D+00 beta-beta T2 = 0.2490760429D-01 E2= -0.8254344219D-01 ANorm= 0.1088374941D+01 E2 = -0.6137333335D+00 EUMP2 = -0.22794357719421D+03 IDoAtm=1111111 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=5371999. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=8.81D-03 Max=1.24D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.84D-03 Max=2.30D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=8.15D-04 Max=9.34D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.71D-04 Max=1.97D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=5.94D-05 Max=5.31D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=9.48D-06 Max=6.85D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.87D-06 Max=2.99D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=9.61D-07 Max=7.49D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.54D-07 Max=3.00D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.02D-07 Max=1.59D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.02D-08 Max=2.56D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=2.75D-09 Max=1.84D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=5.23D-10 Max=4.58D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=8.55D-11 Max=5.50D-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 0.000529003 0.000194618 0.000655498 2 6 0.000077939 -0.000008950 -0.000666635 3 8 -0.000282084 -0.000012991 -0.000072506 4 8 -0.000185835 -0.000017548 0.000369508 5 1 -0.001033686 -0.000271057 -0.000056591 6 1 0.000144000 0.001088422 -0.000093575 7 1 0.000750662 -0.000972494 -0.000135699 ------------------------------------------------------------------- Cartesian Forces: Max 0.001088422 RMS 0.000504330 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001180393 RMS 0.000478272 Search for a local minimum. Step number 4 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 3 2 4 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.06671 0.07114 0.08004 0.15994 Eigenvalues --- 0.16062 0.16744 0.24913 0.25005 0.28261 Eigenvalues --- 0.31020 0.31478 0.33345 0.76761 0.77142 RFO step: Lambda=-1.68388311D-05 EMin= 2.29938617D-03 Quartic linear search produced a step of -0.00315. Iteration 1 RMS(Cart)= 0.00202936 RMS(Int)= 0.00000370 Iteration 2 RMS(Cart)= 0.00000362 RMS(Int)= 0.00000164 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000164 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91485 -0.00037 0.00000 -0.00125 -0.00125 2.91360 R2 2.06163 0.00102 0.00000 0.00293 0.00293 2.06456 R3 2.06798 0.00105 0.00000 0.00306 0.00306 2.07104 R4 2.06406 0.00118 0.00000 0.00345 0.00345 2.06751 R5 2.39662 -0.00027 0.00000 -0.00034 -0.00034 2.39627 R6 2.39392 0.00032 0.00000 0.00039 0.00039 2.39431 A1 1.95189 -0.00047 0.00000 -0.00338 -0.00338 1.94851 A2 1.91084 -0.00020 0.00000 -0.00077 -0.00077 1.91007 A3 1.92889 -0.00024 0.00000 -0.00117 -0.00118 1.92772 A4 1.89210 0.00027 0.00000 0.00107 0.00107 1.89316 A5 1.91200 0.00028 0.00000 0.00096 0.00096 1.91296 A6 1.86576 0.00041 0.00000 0.00365 0.00365 1.86940 A7 2.02091 -0.00017 0.00000 -0.00064 -0.00064 2.02027 A8 2.03994 0.00041 0.00000 0.00157 0.00157 2.04151 A9 2.22194 -0.00024 0.00000 -0.00092 -0.00092 2.22101 D1 2.91118 -0.00003 -0.00001 -0.00093 -0.00094 2.91024 D2 -0.25832 0.00000 0.00001 -0.00061 -0.00060 -0.25892 D3 -1.27458 -0.00013 -0.00001 -0.00227 -0.00228 -1.27686 D4 1.83911 -0.00011 0.00001 -0.00195 -0.00194 1.83717 D5 0.77606 0.00011 -0.00001 0.00103 0.00101 0.77707 D6 -2.39344 0.00014 0.00001 0.00134 0.00135 -2.39209 Item Value Threshold Converged? Maximum Force 0.001180 0.000450 NO RMS Force 0.000478 0.000300 NO Maximum Displacement 0.005123 0.001800 NO RMS Displacement 0.002031 0.001200 NO Predicted change in Energy=-8.417832D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002970 0.000237 0.000291 2 6 0 0.002606 0.000317 1.542100 3 8 0 1.144577 0.002307 2.093332 4 8 0 -1.126370 0.029528 2.116456 5 1 0 -0.984985 -0.234335 -0.402844 6 1 0 0.300778 0.989882 -0.364425 7 1 0 0.735180 -0.717337 -0.381759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541809 0.000000 3 O 2.384133 1.268053 0.000000 4 O 2.398837 1.267014 2.271228 0.000000 5 H 1.092519 2.193902 3.289670 2.537023 0.000000 6 H 1.095949 2.168636 2.779905 3.018907 1.775773 7 H 1.094078 2.180120 2.609898 3.203787 1.786813 6 7 6 H 0.000000 7 H 1.761705 0.000000 Stoichiometry C2H3O2(1-) Framework group C1[X(C2H3O2)] Deg. of freedom 15 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 -1.347023 -0.039608 -0.002198 2 6 0 0.194246 0.000378 -0.010329 3 8 0 0.715480 1.156281 0.002255 4 8 0 0.798034 -1.113445 0.002450 5 1 0 -1.725544 -1.034962 -0.246308 6 1 0 -1.713811 0.236952 0.992833 7 1 0 -1.752092 0.690700 -0.709005 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3803287 9.9532854 5.4897950 Standard basis: 6-31G(d) (6D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 124 primitive gaussians, 66 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 111.3803026029 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 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= 7. 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 -1.347023 -0.039608 -0.002198 2 C 2 1.9255 1.100 0.194246 0.000378 -0.010329 3 O 3 1.7500 1.100 0.715480 1.156281 0.002255 4 O 4 1.7500 1.100 0.798034 -1.113445 0.002450 5 H 5 1.4430 1.100 -1.725544 -1.034962 -0.246308 6 H 6 1.4430 1.100 -1.713811 0.236952 0.992833 7 H 7 1.4430 1.100 -1.752092 0.690700 -0.709005 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 4.58D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-13362/350731/Gau-4801.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000065 0.000025 -0.001466 Ang= -0.17 deg. Keep R1 ints in memory in canonical form, NReq=6112514. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 1944075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 452. Iteration 1 A*A^-1 deviation from orthogonality is 4.35D-15 for 678 468. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 38. Iteration 1 A^-1*A deviation from orthogonality is 5.19D-11 for 776 721. Error on total polarization charges = 0.00510 SCF Done: E(RHF) = -227.329805557 A.U. after 10 cycles NFock= 10 Conv=0.28D-08 -V/T= 2.0029 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 66 NBasis= 66 NAE= 16 NBE= 16 NFC= 4 NFV= 0 NROrb= 62 NOA= 12 NOB= 12 NVA= 50 NVB= 50 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 = 0.2491043593D-01 E2= -0.8254399569D-01 alpha-beta T2 = 0.1347920893D+00 E2= -0.4486904237D+00 beta-beta T2 = 0.2491043593D-01 E2= -0.8254399569D-01 ANorm= 0.1088399265D+01 E2 = -0.6137784151D+00 EUMP2 = -0.22794358397189D+03 IDoAtm=1111111 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=5375467. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=8.81D-03 Max=1.24D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.84D-03 Max=2.30D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=8.15D-04 Max=9.34D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.71D-04 Max=1.98D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=5.95D-05 Max=5.31D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=9.54D-06 Max=6.91D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.97D-06 Max=3.20D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=9.83D-07 Max=7.82D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.63D-07 Max=3.06D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.03D-07 Max=1.59D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.03D-08 Max=2.51D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=2.75D-09 Max=1.84D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=5.23D-10 Max=4.58D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=8.55D-11 Max=5.47D-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 0.000094504 0.000024505 -0.000173616 2 6 0.000045613 -0.000015176 -0.000077640 3 8 0.000063654 0.000006140 0.000112174 4 8 -0.000112581 -0.000005488 -0.000014631 5 1 0.000028086 -0.000000227 -0.000007839 6 1 -0.000046733 -0.000082441 0.000063235 7 1 -0.000072542 0.000072688 0.000098316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000173616 RMS 0.000072914 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000138492 RMS 0.000059721 Search for a local minimum. Step number 5 out of a maximum of 31 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 3 2 4 5 DE= -6.78D-06 DEPred=-8.42D-06 R= 8.05D-01 TightC=F SS= 1.41D+00 RLast= 8.79D-03 DXNew= 2.6858D-01 2.6361D-02 Trust test= 8.05D-01 RLast= 8.79D-03 DXMaxT set to 1.60D-01 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00230 0.06700 0.06978 0.07994 0.15407 Eigenvalues --- 0.16046 0.16728 0.24955 0.25280 0.28258 Eigenvalues --- 0.31015 0.31515 0.36316 0.76889 0.77455 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.22391913D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.95898 0.04102 Iteration 1 RMS(Cart)= 0.00041674 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91360 0.00002 0.00005 -0.00001 0.00005 2.91364 R2 2.06456 -0.00001 -0.00012 0.00013 0.00001 2.06457 R3 2.07104 -0.00011 -0.00013 -0.00018 -0.00030 2.07074 R4 2.06751 -0.00014 -0.00014 -0.00024 -0.00038 2.06713 R5 2.39627 0.00012 0.00001 0.00013 0.00015 2.39642 R6 2.39431 0.00008 -0.00002 0.00012 0.00011 2.39442 A1 1.94851 0.00000 0.00014 -0.00027 -0.00013 1.94837 A2 1.91007 -0.00002 0.00003 -0.00012 -0.00008 1.90999 A3 1.92772 -0.00005 0.00005 -0.00033 -0.00028 1.92743 A4 1.89316 0.00000 -0.00004 0.00004 -0.00001 1.89316 A5 1.91296 0.00002 -0.00004 0.00012 0.00008 1.91304 A6 1.86940 0.00005 -0.00015 0.00061 0.00046 1.86986 A7 2.02027 0.00009 0.00003 0.00032 0.00035 2.02062 A8 2.04151 -0.00009 -0.00006 -0.00024 -0.00030 2.04121 A9 2.22101 -0.00001 0.00004 -0.00009 -0.00005 2.22097 D1 2.91024 0.00000 0.00004 -0.00069 -0.00065 2.90958 D2 -0.25892 0.00000 0.00002 -0.00080 -0.00078 -0.25969 D3 -1.27686 -0.00001 0.00009 -0.00090 -0.00081 -1.27766 D4 1.83717 -0.00001 0.00008 -0.00101 -0.00093 1.83624 D5 0.77707 0.00001 -0.00004 -0.00043 -0.00047 0.77660 D6 -2.39209 0.00001 -0.00006 -0.00053 -0.00059 -2.39267 Item Value Threshold Converged? Maximum Force 0.000138 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.000910 0.001800 YES RMS Displacement 0.000417 0.001200 YES Predicted change in Energy=-1.120334D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5418 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0925 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0959 -DE/DX = -0.0001 ! ! R4 R(1,7) 1.0941 -DE/DX = -0.0001 ! ! R5 R(2,3) 1.2681 -DE/DX = 0.0001 ! ! R6 R(2,4) 1.267 -DE/DX = 0.0001 ! ! A1 A(2,1,5) 111.6412 -DE/DX = 0.0 ! ! A2 A(2,1,6) 109.439 -DE/DX = 0.0 ! ! A3 A(2,1,7) 110.45 -DE/DX = 0.0 ! ! A4 A(5,1,6) 108.4703 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.6043 -DE/DX = 0.0 ! ! A6 A(6,1,7) 107.1089 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.7532 -DE/DX = 0.0001 ! ! A8 A(1,2,4) 116.9701 -DE/DX = -0.0001 ! ! A9 A(3,2,4) 127.2547 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 166.7443 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) -14.835 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) -73.1587 -DE/DX = 0.0 ! ! D4 D(6,1,2,4) 105.2621 -DE/DX = 0.0 ! ! D5 D(7,1,2,3) 44.5228 -DE/DX = 0.0 ! ! D6 D(7,1,2,4) -137.0565 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002970 0.000237 0.000291 2 6 0 0.002606 0.000317 1.542100 3 8 0 1.144577 0.002307 2.093332 4 8 0 -1.126370 0.029528 2.116456 5 1 0 -0.984985 -0.234335 -0.402844 6 1 0 0.300778 0.989882 -0.364425 7 1 0 0.735180 -0.717337 -0.381759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541809 0.000000 3 O 2.384133 1.268053 0.000000 4 O 2.398837 1.267014 2.271228 0.000000 5 H 1.092519 2.193902 3.289670 2.537023 0.000000 6 H 1.095949 2.168636 2.779905 3.018907 1.775773 7 H 1.094078 2.180120 2.609898 3.203787 1.786813 6 7 6 H 0.000000 7 H 1.761705 0.000000 Stoichiometry C2H3O2(1-) Framework group C1[X(C2H3O2)] Deg. of freedom 15 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 -1.347023 -0.039608 -0.002198 2 6 0 0.194246 0.000378 -0.010329 3 8 0 0.715480 1.156281 0.002255 4 8 0 0.798034 -1.113445 0.002450 5 1 0 -1.725544 -1.034962 -0.246308 6 1 0 -1.713811 0.236952 0.992833 7 1 0 -1.752092 0.690700 -0.709005 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3803287 9.9532854 5.4897950 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.46023 -20.45802 -11.30573 -11.19657 -1.32450 Alpha occ. eigenvalues -- -1.22313 -0.94782 -0.67728 -0.57888 -0.57781 Alpha occ. eigenvalues -- -0.56699 -0.51579 -0.47898 -0.36978 -0.36332 Alpha occ. eigenvalues -- -0.35822 Alpha virt. eigenvalues -- 0.25542 0.27874 0.33562 0.36698 0.44167 Alpha virt. eigenvalues -- 0.52544 0.58977 0.78113 0.84591 0.86336 Alpha virt. eigenvalues -- 0.87571 0.89931 0.97517 1.05056 1.13947 Alpha virt. eigenvalues -- 1.15261 1.17600 1.23713 1.24846 1.31657 Alpha virt. eigenvalues -- 1.37817 1.39300 1.40884 1.45034 1.70830 Alpha virt. eigenvalues -- 1.77371 1.83293 1.92494 2.10095 2.11834 Alpha virt. eigenvalues -- 2.14905 2.19203 2.23422 2.24618 2.31145 Alpha virt. eigenvalues -- 2.36377 2.47210 2.57864 2.61088 2.79260 Alpha virt. eigenvalues -- 2.84479 3.09077 3.19337 3.29470 3.34649 Alpha virt. eigenvalues -- 3.51650 4.29017 4.55402 4.58471 4.89109 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.369103 0.340793 -0.122201 -0.116289 0.360974 0.372065 2 C 0.340793 4.032531 0.481580 0.502082 -0.030161 -0.022779 3 O -0.122201 0.481580 8.528385 -0.085749 0.003841 0.001839 4 O -0.116289 0.502082 -0.085749 8.499091 0.008163 0.001228 5 H 0.360974 -0.030161 0.003841 0.008163 0.554079 -0.023878 6 H 0.372065 -0.022779 0.001839 0.001228 -0.023878 0.532369 7 H 0.366922 -0.026662 0.005061 0.002624 -0.025176 -0.024501 7 1 C 0.366922 2 C -0.026662 3 O 0.005061 4 O 0.002624 5 H -0.025176 6 H -0.024501 7 H 0.544891 Mulliken charges: 1 1 C -0.571367 2 C 0.722616 3 O -0.812756 4 O -0.811150 5 H 0.152158 6 H 0.163657 7 H 0.156842 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.098710 2 C 0.722616 3 O -0.812756 4 O -0.811150 Electronic spatial extent (au): = 255.3881 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.0611 Y= -0.1314 Z= 0.0245 Tot= 5.0629 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.6592 YY= -34.9224 ZZ= -24.0399 XY= 0.1064 XZ= -0.1154 YZ= 0.0025 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1187 YY= -5.3819 ZZ= 5.5006 XY= 0.1064 XZ= -0.1154 YZ= 0.0025 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6086 YYY= -0.8982 ZZZ= 0.4461 XYY= -6.7662 XXY= 0.6151 XXZ= 0.1371 XZZ= 0.6924 YZZ= 0.3822 YYZ= -0.3007 XYZ= 0.0055 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -175.3246 YYYY= -137.2501 ZZZZ= -27.4179 XXXY= -0.1359 XXXZ= -0.2778 YYYX= 0.4176 YYYZ= 0.0214 ZZZX= -0.8099 ZZZY= 0.0255 XXYY= -53.2811 XXZZ= -31.7376 YYZZ= -25.5628 XXYZ= -0.0290 YYXZ= 0.6253 ZZXY= -0.7725 N-N= 1.113803026029D+02 E-N=-7.672774369624D+02 KE= 2.266832564409D+02 B after Tr= -0.006150 -0.000229 -0.000087 Rot= 0.999999 0.000106 -0.000804 0.000941 Ang= 0.14 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,1,B4,2,A3,3,D2,0 H,1,B5,2,A4,3,D3,0 H,1,B6,2,A5,3,D4,0 Variables: B1=1.54180908 B2=1.26805264 B3=1.26701432 B4=1.09251858 B5=1.09594904 B6=1.09407789 A1=115.75318358 A2=116.97011888 A3=111.64122555 A4=109.43897383 A5=110.44997869 D1=178.42072567 D2=166.74425383 D3=-73.15865142 D4=44.52281415 1\1\GINC-COMPUTE-0-6\FOpt\RMP2-FC\6-31G(d)\C2H3O2(1-)\ZDANOVSKAIA\20-M ar-2019\0\\#N MP2/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Conn ectivity\\Acetate anion\\-1,1\C,0.0051551785,0.0005076395,0.0002750369 \C,0.0047914533,0.0005870713,1.5420840737\O,1.1467619315,0.0025777202, 2.0933163052\O,-1.1241848,0.0297985355,2.1164398779\H,-0.9827997289,-0 .2340651143,-0.4028596563\H,0.3029626813,0.9901528293,-0.3644404546\H, 0.737364993,-0.717066955,-0.3817745981\\Version=EM64L-G09RevD.01\State =1-A\HF=-227.3298056\MP2=-227.943584\RMSD=2.769e-09\RMSF=7.291e-05\Dip ole=0.0030122,0.0091874,-1.7448698\PG=C01 [X(C2H3O2)]\\@ A great many people think they are thinking when they are merely rearranging their prejudices. -- William James Job cpu time: 0 days 0 hours 0 minutes 53.5 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 20 19:46:03 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-13362/350731/Gau-4801.chk" ------------- Acetate anion ------------- Charge = -1 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0029700824,0.0002372957,0.0002907843 C,0,0.0026063572,0.0003167275,1.5420998212 O,0,1.1445768353,0.0023073765,2.0933320527 O,0,-1.1263698961,0.0295281918,2.1164556253 H,0,-0.9849848251,-0.2343354581,-0.4028439088 H,0,0.3007775852,0.9898824856,-0.3644247072 H,0,0.7351798969,-0.7173372988,-0.3817588507 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5418 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.0925 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.0959 calculate D2E/DX2 analytically ! ! R4 R(1,7) 1.0941 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.2681 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.267 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 111.6412 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 109.439 calculate D2E/DX2 analytically ! ! A3 A(2,1,7) 110.45 calculate D2E/DX2 analytically ! ! A4 A(5,1,6) 108.4703 calculate D2E/DX2 analytically ! ! A5 A(5,1,7) 109.6043 calculate D2E/DX2 analytically ! ! A6 A(6,1,7) 107.1089 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 115.7532 calculate D2E/DX2 analytically ! ! A8 A(1,2,4) 116.9701 calculate D2E/DX2 analytically ! ! A9 A(3,2,4) 127.2547 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 166.7443 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,4) -14.835 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,3) -73.1587 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,4) 105.2621 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,3) 44.5228 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,4) -137.0565 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 0.002970 0.000237 0.000291 2 6 0 0.002606 0.000317 1.542100 3 8 0 1.144577 0.002307 2.093332 4 8 0 -1.126370 0.029528 2.116456 5 1 0 -0.984985 -0.234335 -0.402844 6 1 0 0.300778 0.989882 -0.364425 7 1 0 0.735180 -0.717337 -0.381759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541809 0.000000 3 O 2.384133 1.268053 0.000000 4 O 2.398837 1.267014 2.271228 0.000000 5 H 1.092519 2.193902 3.289670 2.537023 0.000000 6 H 1.095949 2.168636 2.779905 3.018907 1.775773 7 H 1.094078 2.180120 2.609898 3.203787 1.786813 6 7 6 H 0.000000 7 H 1.761705 0.000000 Stoichiometry C2H3O2(1-) Framework group C1[X(C2H3O2)] Deg. of freedom 15 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 -1.347023 -0.039608 -0.002198 2 6 0 0.194246 0.000378 -0.010329 3 8 0 0.715480 1.156281 0.002255 4 8 0 0.798034 -1.113445 0.002450 5 1 0 -1.725544 -1.034962 -0.246308 6 1 0 -1.713811 0.236952 0.992833 7 1 0 -1.752092 0.690700 -0.709005 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3803287 9.9532854 5.4897950 Standard basis: 6-31G(d) (6D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 124 primitive gaussians, 66 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 111.3803026029 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 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= 7. 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 -1.347023 -0.039608 -0.002198 2 C 2 1.9255 1.100 0.194246 0.000378 -0.010329 3 O 3 1.7500 1.100 0.715480 1.156281 0.002255 4 O 4 1.7500 1.100 0.798034 -1.113445 0.002450 5 H 5 1.4430 1.100 -1.725544 -1.034962 -0.246308 6 H 6 1.4430 1.100 -1.713811 0.236952 0.992833 7 H 7 1.4430 1.100 -1.752092 0.690700 -0.709005 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 4.58D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "/scratch/webmo-13362/350731/Gau-4801.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=6112514. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 1944075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 108. Iteration 1 A*A^-1 deviation from orthogonality is 4.32D-15 for 678 468. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 38. Iteration 1 A^-1*A deviation from orthogonality is 3.38D-11 for 776 721. Error on total polarization charges = 0.00510 SCF Done: E(RHF) = -227.329805557 A.U. after 1 cycles NFock= 1 Conv=0.47D-09 -V/T= 2.0029 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 66 NBasis= 66 NAE= 16 NBE= 16 NFC= 4 NFV= 0 NROrb= 62 NOA= 12 NOB= 12 NVA= 50 NVB= 50 Disk-based method using ON**2 memory for 12 occupieds at a time. Permanent disk used for amplitudes= 787000 words. Estimated scratch disk usage= 6959364 words. Actual scratch disk usage= 6959364 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 = 0.2491043601D-01 E2= -0.8254399586D-01 alpha-beta T2 = 0.1347920897D+00 E2= -0.4486904246D+00 beta-beta T2 = 0.2491043601D-01 E2= -0.8254399586D-01 ANorm= 0.1088399266D+01 E2 = -0.6137784163D+00 EUMP2 = -0.22794358397311D+03 G2DrvN: will do 8 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=1111111 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=5375467. There are 24 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 24. 21 vectors produced by pass 0 Test12= 3.33D-15 4.17D-09 XBig12= 8.36D+00 1.64D+00. AX will form 21 AO Fock derivatives at one time. 21 vectors produced by pass 1 Test12= 3.33D-15 4.17D-09 XBig12= 5.92D-01 1.62D-01. 21 vectors produced by pass 2 Test12= 3.33D-15 4.17D-09 XBig12= 1.25D-02 3.40D-02. 21 vectors produced by pass 3 Test12= 3.33D-15 4.17D-09 XBig12= 1.76D-04 3.17D-03. 21 vectors produced by pass 4 Test12= 3.33D-15 4.17D-09 XBig12= 1.92D-06 3.24D-04. 21 vectors produced by pass 5 Test12= 3.33D-15 4.17D-09 XBig12= 1.18D-08 2.53D-05. 16 vectors produced by pass 6 Test12= 3.33D-15 4.17D-09 XBig12= 4.47D-11 1.49D-06. 4 vectors produced by pass 7 Test12= 3.33D-15 4.17D-09 XBig12= 1.77D-13 9.29D-08. 1 vectors produced by pass 8 Test12= 3.33D-15 4.17D-09 XBig12= 8.17D-16 4.77D-09. InvSVY: IOpt=1 It= 1 EMax= 1.33D-15 Solved reduced A of dimension 147 with 24 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 = 1280000 In DefCFB: NBatch= 1 ICI= 16 ICA= 50 LFMax= 17 Large arrays: LIAPS= 13939200 LIARS= 5544000 words. Semi-Direct transformation. ModeAB= 2 MOrb= 16 LenV= 33325892 LASXX= 1870260 LTotXX= 1870260 LenRXX= 1870260 LTotAB= 1960696 MaxLAS= 2334816 LenRXY= 2334816 NonZer= 3740520 LenScr= 6308352 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 10513428 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 = 0.2491043601D-01 E2= -0.8254399586D-01 alpha-beta T2 = 0.1347920897D+00 E2= -0.4486904246D+00 beta-beta T2 = 0.2491043601D-01 E2= -0.8254399586D-01 ANorm= 0.1539229003D+01 E2 = -0.6137784163D+00 EUMP2 = -0.22794358397311D+03 IDoAtm=1111111 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=8.81D-03 Max=1.24D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.84D-03 Max=2.30D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=8.15D-04 Max=9.34D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.71D-04 Max=1.98D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=5.95D-05 Max=5.31D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=9.54D-06 Max=6.91D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.97D-06 Max=3.20D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=9.83D-07 Max=7.82D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.63D-07 Max=3.06D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.03D-07 Max=1.59D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.03D-08 Max=2.51D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=2.75D-09 Max=1.84D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=5.23D-10 Max=4.58D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=8.55D-11 Max=5.47D-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 8 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= 5710732. 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.46023 -20.45802 -11.30573 -11.19657 -1.32450 Alpha occ. eigenvalues -- -1.22313 -0.94782 -0.67728 -0.57888 -0.57781 Alpha occ. eigenvalues -- -0.56699 -0.51579 -0.47898 -0.36978 -0.36332 Alpha occ. eigenvalues -- -0.35822 Alpha virt. eigenvalues -- 0.25542 0.27874 0.33562 0.36698 0.44167 Alpha virt. eigenvalues -- 0.52544 0.58977 0.78113 0.84591 0.86336 Alpha virt. eigenvalues -- 0.87571 0.89931 0.97517 1.05056 1.13947 Alpha virt. eigenvalues -- 1.15261 1.17600 1.23713 1.24846 1.31657 Alpha virt. eigenvalues -- 1.37817 1.39300 1.40884 1.45034 1.70830 Alpha virt. eigenvalues -- 1.77371 1.83293 1.92494 2.10095 2.11834 Alpha virt. eigenvalues -- 2.14905 2.19203 2.23422 2.24618 2.31145 Alpha virt. eigenvalues -- 2.36377 2.47210 2.57864 2.61088 2.79260 Alpha virt. eigenvalues -- 2.84479 3.09077 3.19337 3.29470 3.34649 Alpha virt. eigenvalues -- 3.51650 4.29017 4.55402 4.58471 4.89109 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.369103 0.340793 -0.122201 -0.116289 0.360974 0.372065 2 C 0.340793 4.032531 0.481580 0.502082 -0.030161 -0.022779 3 O -0.122201 0.481580 8.528385 -0.085749 0.003841 0.001839 4 O -0.116289 0.502082 -0.085749 8.499091 0.008163 0.001228 5 H 0.360974 -0.030161 0.003841 0.008163 0.554079 -0.023878 6 H 0.372065 -0.022779 0.001839 0.001228 -0.023878 0.532369 7 H 0.366922 -0.026662 0.005061 0.002624 -0.025176 -0.024501 7 1 C 0.366922 2 C -0.026662 3 O 0.005061 4 O 0.002624 5 H -0.025176 6 H -0.024501 7 H 0.544891 Mulliken charges: 1 1 C -0.571367 2 C 0.722616 3 O -0.812756 4 O -0.811150 5 H 0.152158 6 H 0.163657 7 H 0.156842 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.098710 2 C 0.722616 3 O -0.812756 4 O -0.811150 APT charges: 1 1 C -0.068045 2 C 1.365384 3 O -1.112211 4 O -1.092468 5 H -0.040087 6 H -0.024303 7 H -0.028271 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.160706 2 C 1.365384 3 O -1.112211 4 O -1.092468 Electronic spatial extent (au): = 255.3881 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.0611 Y= -0.1314 Z= 0.0245 Tot= 5.0629 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.6592 YY= -34.9224 ZZ= -24.0399 XY= 0.1064 XZ= -0.1154 YZ= 0.0025 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1187 YY= -5.3819 ZZ= 5.5006 XY= 0.1064 XZ= -0.1154 YZ= 0.0025 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6086 YYY= -0.8982 ZZZ= 0.4461 XYY= -6.7662 XXY= 0.6151 XXZ= 0.1371 XZZ= 0.6924 YZZ= 0.3822 YYZ= -0.3007 XYZ= 0.0055 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -175.3246 YYYY= -137.2501 ZZZZ= -27.4179 XXXY= -0.1359 XXXZ= -0.2778 YYYX= 0.4176 YYYZ= 0.0214 ZZZX= -0.8099 ZZZY= 0.0255 XXYY= -53.2811 XXZZ= -31.7376 YYZZ= -25.5628 XXYZ= -0.0290 YYXZ= 0.6253 ZZXY= -0.7725 N-N= 1.113803026029D+02 E-N=-7.672774371363D+02 KE= 2.266832564961D+02 Exact polarizability: 32.145 -0.703 41.742 -0.016 0.020 23.366 Approx polarizability: 20.757 -0.578 29.265 -0.057 0.012 18.238 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 --- -37.4153 -8.0139 0.0004 0.0013 0.0015 32.8132 Low frequencies --- 59.6361 445.7973 615.2981 Diagonal vibrational polarizability: 7.8404149 8.0712070 4.4481474 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 -- 44.9567 445.6923 615.2948 Red. masses -- 1.0891 2.9803 2.6833 Frc consts -- 0.0013 0.3488 0.5985 IR Inten -- 0.3390 1.5888 12.6271 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 -0.01 -0.19 0.00 -0.12 0.00 0.03 2 6 0.00 -0.01 0.02 -0.01 0.15 0.01 -0.03 0.00 0.30 3 8 -0.01 0.00 0.04 0.21 0.06 0.00 0.07 -0.05 -0.11 4 8 0.01 0.00 -0.05 -0.20 0.05 -0.01 0.07 0.05 -0.10 5 1 -0.02 -0.11 0.52 0.50 -0.39 0.07 0.02 0.04 -0.33 6 1 -0.04 0.59 -0.17 -0.16 -0.30 -0.02 -0.76 -0.07 -0.19 7 1 0.05 -0.38 -0.42 -0.36 -0.45 -0.07 0.32 0.04 -0.19 4 5 6 A A A Frequencies -- 650.3047 914.1684 1043.4895 Red. masses -- 4.9624 6.6380 1.4576 Frc consts -- 1.2365 3.2684 0.9351 IR Inten -- 27.4486 37.7064 9.3007 Atom AN X Y Z X Y Z X Y Z 1 6 0.34 0.00 0.02 -0.33 0.01 0.00 -0.01 -0.17 0.00 2 6 0.09 0.01 0.19 0.33 0.01 -0.01 0.01 0.01 0.00 3 8 -0.19 0.17 -0.07 0.02 0.32 0.00 0.05 0.05 0.00 4 8 -0.20 -0.17 -0.06 0.05 -0.33 0.00 -0.05 0.04 0.00 5 1 0.46 0.01 -0.19 -0.40 0.01 0.02 -0.74 0.12 -0.03 6 1 -0.02 -0.03 -0.11 -0.40 -0.04 0.00 0.17 0.22 -0.04 7 1 0.64 0.03 -0.11 -0.49 -0.05 0.01 0.53 0.19 0.07 7 8 9 A A A Frequencies -- 1074.9196 1389.1302 1442.6337 Red. masses -- 1.8547 1.7415 3.2334 Frc consts -- 1.2627 1.9799 3.9648 IR Inten -- 8.6769 56.6942 285.6088 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.16 0.11 0.00 0.00 -0.19 0.01 0.01 2 6 0.00 0.00 -0.22 0.17 0.01 0.00 0.32 0.01 0.00 3 8 0.00 0.00 0.04 -0.05 -0.08 0.00 -0.09 -0.13 0.00 4 8 0.00 0.00 0.04 -0.06 0.08 0.00 -0.10 0.12 0.00 5 1 0.20 0.04 -0.28 -0.51 0.20 0.05 0.42 -0.19 -0.11 6 1 -0.70 0.03 -0.11 -0.52 -0.06 -0.19 0.49 -0.01 0.25 7 1 0.50 -0.07 -0.21 -0.52 -0.17 0.15 0.46 0.08 -0.27 10 11 12 A A A Frequencies -- 1528.7597 1540.3748 1723.0062 Red. masses -- 1.0759 1.0554 9.3255 Frc consts -- 1.4816 1.4754 16.3115 IR Inten -- 32.7841 4.5644 676.3641 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 0.00 -0.01 0.01 -0.06 0.00 -0.04 0.00 2 6 0.01 0.03 0.00 0.01 0.00 -0.02 -0.04 0.74 0.00 3 8 -0.01 -0.02 0.00 0.00 0.00 0.00 -0.10 -0.26 0.00 4 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.12 -0.26 0.00 5 1 0.31 -0.12 -0.19 0.08 -0.21 0.69 -0.35 0.09 0.10 6 1 -0.09 0.65 -0.23 -0.30 -0.27 -0.07 0.10 -0.20 0.09 7 1 -0.17 0.33 0.47 0.25 0.42 0.24 0.25 -0.06 -0.18 13 14 15 A A A Frequencies -- 3095.4603 3177.5775 3200.9740 Red. masses -- 1.0358 1.1005 1.1048 Frc consts -- 5.8476 6.5467 6.6694 IR Inten -- 18.3577 39.6501 53.1024 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 0.01 0.01 0.00 0.09 0.00 0.09 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 0.00 0.00 0.00 5 1 0.16 0.46 0.12 -0.09 -0.25 -0.04 -0.28 -0.75 -0.19 6 1 0.21 -0.17 -0.61 0.24 -0.19 -0.65 0.06 -0.03 -0.16 7 1 0.19 -0.37 0.36 -0.23 0.44 -0.40 0.19 -0.35 0.36 ------------------- - 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 Molecular mass: 59.01330 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 158.584278 181.321155 328.744733 X 0.999612 0.027847 -0.000781 Y -0.027847 0.999612 0.000006 Z 0.000781 0.000016 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.54617 0.47768 0.26347 Rotational constants (GHZ): 11.38033 9.95329 5.48980 Zero-point vibrational energy 130911.8 (Joules/Mol) 31.28867 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 64.68 641.25 885.27 935.64 1315.28 (Kelvin) 1501.35 1546.57 1998.65 2075.63 2199.54 2216.25 2479.02 4453.67 4571.82 4605.48 Zero-point correction= 0.049862 (Hartree/Particle) Thermal correction to Energy= 0.054228 Thermal correction to Enthalpy= 0.055172 Thermal correction to Gibbs Free Energy= 0.022446 Sum of electronic and zero-point Energies= -227.893722 Sum of electronic and thermal Energies= -227.889356 Sum of electronic and thermal Enthalpies= -227.888412 Sum of electronic and thermal Free Energies= -227.921138 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 34.028 12.721 68.878 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.146 Rotational 0.889 2.981 23.762 Vibrational 32.251 6.760 6.970 Vibration 1 0.595 1.979 5.028 Vibration 2 0.805 1.370 0.809 Vibration 3 0.975 1.000 0.424 Q Log10(Q) Ln(Q) Total Bot 0.473942D-10 -10.324275 -23.772522 Total V=0 0.407803D+13 12.610451 29.036636 Vib (Bot) 0.764213D-22 -22.116785 -50.925781 Vib (Bot) 1 0.460040D+01 0.662796 1.526144 Vib (Bot) 2 0.386108D+00 -0.413291 -0.951638 Vib (Bot) 3 0.238855D+00 -0.621865 -1.431898 Vib (V=0) 0.657568D+01 0.817941 1.883378 Vib (V=0) 1 0.512749D+01 0.709905 1.634617 Vib (V=0) 2 0.113173D+01 0.053742 0.123745 Vib (V=0) 3 0.105412D+01 0.022891 0.052709 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.178189D+08 7.250880 16.695768 Rotational 0.348041D+05 4.541630 10.457490 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000094504 0.000024505 -0.000173619 2 6 0.000045616 -0.000015172 -0.000077642 3 8 0.000063657 0.000006138 0.000112175 4 8 -0.000112587 -0.000005490 -0.000014628 5 1 0.000028086 -0.000000228 -0.000007838 6 1 -0.000046733 -0.000082441 0.000063235 7 1 -0.000072542 0.000072688 0.000098318 ------------------------------------------------------------------- Cartesian Forces: Max 0.000173619 RMS 0.000072915 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000138493 RMS 0.000059722 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 --- 0.00004 0.05840 0.06303 0.07798 0.12338 Eigenvalues --- 0.13001 0.14001 0.22457 0.24439 0.34898 Eigenvalues --- 0.35123 0.35769 0.36016 0.58701 0.74442 Angle between quadratic step and forces= 88.29 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03185678 RMS(Int)= 0.00051013 Iteration 2 RMS(Cart)= 0.00052765 RMS(Int)= 0.00000307 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000307 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91360 0.00002 0.00000 -0.00009 -0.00009 2.91351 R2 2.06456 -0.00001 0.00000 0.00007 0.00007 2.06463 R3 2.07104 -0.00011 0.00000 -0.00004 -0.00004 2.07100 R4 2.06751 -0.00014 0.00000 -0.00085 -0.00085 2.06666 R5 2.39627 0.00012 0.00000 -0.00007 -0.00007 2.39620 R6 2.39431 0.00008 0.00000 0.00034 0.00034 2.39465 A1 1.94851 0.00000 0.00000 -0.00208 -0.00208 1.94642 A2 1.91007 -0.00002 0.00000 -0.00121 -0.00122 1.90886 A3 1.92772 -0.00005 0.00000 0.00257 0.00257 1.93028 A4 1.89316 0.00000 0.00000 -0.00326 -0.00327 1.88989 A5 1.91296 0.00002 0.00000 0.00182 0.00182 1.91477 A6 1.86940 0.00005 0.00000 0.00223 0.00223 1.87163 A7 2.02027 0.00009 0.00000 0.00239 0.00239 2.02266 A8 2.04151 -0.00009 0.00000 -0.00240 -0.00240 2.03911 A9 2.22101 -0.00001 0.00000 -0.00014 -0.00015 2.22087 D1 2.91024 0.00000 0.00000 -0.05898 -0.05899 2.85125 D2 -0.25892 0.00000 0.00000 -0.06435 -0.06436 -0.32328 D3 -1.27686 -0.00001 0.00000 -0.06519 -0.06519 -1.34205 D4 1.83717 -0.00001 0.00000 -0.07056 -0.07056 1.76661 D5 0.77707 0.00001 0.00000 -0.06168 -0.06168 0.71539 D6 -2.39209 0.00001 0.00000 -0.06705 -0.06705 -2.45913 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 191 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 20 19:46:55 2019.