Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/556902/Gau-8308.inp" -scrdir="/scratch/webmo-13362/556902/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 8309. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). 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The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 18-Jan-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb ---------------------------------------------------------------------- #N B3LYP/6-31G(d) OPT=(TS,NoEigenTest,calcFC) SCRF=(PCM,Solvent=Water) Geom=Connectivity FREQ ---------------------------------------------------------------------- 1/5=1,10=4,11=1,18=20,26=3,38=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=2,25=1,30=1,70=2201,71=2,72=1,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,53=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=1/2; 7//1,2,3,16; 1/5=1,11=1,18=20,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------------------------------------- C4H6O3 acetoacetic acid in water decarboxylation TS --------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 H 3 B4 2 A3 1 D2 0 O 2 B5 1 A4 3 D3 0 H 1 B6 2 A5 3 D4 0 H 1 B7 2 A6 3 D5 0 H 1 B8 2 A7 3 D6 0 C 1 B9 2 A8 3 D7 0 O 10 B10 1 A9 2 D8 0 O 10 B11 11 A10 1 D9 0 H 1 B12 2 A11 3 D10 0 Variables: B1 1.46384 B2 1.39933 B3 1.08685 B4 1.07964 B5 1.31126 B6 1.09 B7 1.09 B8 1.09 B9 3.65411 B10 1.1965 B11 1.21227 B12 3.15447 A1 125.12915 A2 115.87312 A3 117.44868 A4 114.8393 A5 109.47118 A6 109.4712 A7 109.47119 A8 33.45316 A9 109.88524 A10 142.22672 A11 21.6918 D1 -147.35074 D2 -5.65946 D3 175.10985 D4 -58.24434 D5 61.75565 D6 -178.24435 D7 -57.20069 D8 149.39645 D9 -141.57631 D10 -158.25014 3 tetrahedral angles replaced. Add virtual bond connecting atoms H13 and O6 Dist= 1.85D+00. Add virtual bond connecting atoms C10 and C3 Dist= 3.52D+00. Add virtual bond connecting atoms O12 and H13 Dist= 3.60D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4638 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.09 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.09 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.09 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3993 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.3113 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.0869 calculate D2E/DX2 analytically ! ! R8 R(3,5) 1.0796 calculate D2E/DX2 analytically ! ! R9 R(3,10) 1.8649 calculate D2E/DX2 analytically ! ! R10 R(6,13) 0.9796 calculate D2E/DX2 analytically ! ! R11 R(10,11) 1.1965 calculate D2E/DX2 analytically ! ! R12 R(10,12) 1.2123 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.9072 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 109.4712 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 109.4712 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 109.4712 calculate D2E/DX2 analytically ! ! A4 A(7,1,8) 109.4712 calculate D2E/DX2 analytically ! ! A5 A(7,1,9) 109.4712 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 109.4712 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 125.1291 calculate D2E/DX2 analytically ! ! A8 A(1,2,6) 114.8393 calculate D2E/DX2 analytically ! ! A9 A(3,2,6) 119.8529 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 115.8731 calculate D2E/DX2 analytically ! ! A11 A(2,3,5) 117.4487 calculate D2E/DX2 analytically ! ! A12 A(2,3,10) 102.5458 calculate D2E/DX2 analytically ! ! A13 A(4,3,5) 115.1757 calculate D2E/DX2 analytically ! ! A14 A(4,3,10) 94.2684 calculate D2E/DX2 analytically ! ! A15 A(5,3,10) 107.2071 calculate D2E/DX2 analytically ! ! A16 A(2,6,13) 108.9227 calculate D2E/DX2 analytically ! ! A17 A(3,10,11) 109.2859 calculate D2E/DX2 analytically ! ! A18 A(3,10,12) 108.3739 calculate D2E/DX2 analytically ! ! A19 A(11,10,12) 142.2267 calculate D2E/DX2 analytically ! ! A20 A(10,12,13) 105.3475 calculate D2E/DX2 analytically ! ! A21 A(6,13,12) 130.2757 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) -58.2443 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,6) 116.8655 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 61.7556 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,6) -123.1345 calculate D2E/DX2 analytically ! ! D5 D(9,1,2,3) -178.2443 calculate D2E/DX2 analytically ! ! D6 D(9,1,2,6) -3.1345 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) -147.3507 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,5) -5.6595 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,10) 111.5405 calculate D2E/DX2 analytically ! ! D10 D(6,2,3,4) 37.7666 calculate D2E/DX2 analytically ! ! D11 D(6,2,3,5) 179.4579 calculate D2E/DX2 analytically ! ! D12 D(6,2,3,10) -63.3422 calculate D2E/DX2 analytically ! ! D13 D(1,2,6,13) -158.5981 calculate D2E/DX2 analytically ! ! D14 D(3,2,6,13) 16.7912 calculate D2E/DX2 analytically ! ! D15 D(2,3,10,11) -126.3567 calculate D2E/DX2 analytically ! ! D16 D(2,3,10,12) 56.6238 calculate D2E/DX2 analytically ! ! D17 D(4,3,10,11) 115.9392 calculate D2E/DX2 analytically ! ! D18 D(4,3,10,12) -61.0804 calculate D2E/DX2 analytically ! ! D19 D(5,3,10,11) -2.0743 calculate D2E/DX2 analytically ! ! D20 D(5,3,10,12) -179.0939 calculate D2E/DX2 analytically ! ! D21 D(2,6,13,12) 42.8518 calculate D2E/DX2 analytically ! ! D22 D(3,10,12,13) -16.5222 calculate D2E/DX2 analytically ! ! D23 D(11,10,12,13) 168.0733 calculate D2E/DX2 analytically ! ! D24 D(10,12,13,6) -40.6405 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 68 maximum allowed number of steps= 100. Search for a saddle point of order 1. 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 1.463838 3 6 0 1.144451 0.000000 2.269042 4 1 0 1.058549 -0.527578 3.215369 5 1 0 2.100091 -0.094483 1.775641 6 8 0 -1.185626 0.101439 2.014667 7 1 0 0.540857 0.873821 -0.363333 8 1 0 0.486324 -0.905306 -0.363333 9 1 0 -1.027179 0.031485 -0.363333 10 6 0 1.091167 1.693204 3.048755 11 8 0 2.131883 2.250679 2.854452 12 8 0 0.031719 1.815295 3.625174 13 1 0 -1.082933 0.432043 2.931087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463838 0.000000 3 C 2.541322 1.399329 0.000000 4 H 3.425998 2.113463 1.086854 0.000000 5 H 2.751765 2.125213 1.079638 1.828988 0.000000 6 O 2.339846 1.311263 2.346115 2.621768 3.300220 7 H 1.090000 2.096341 2.838536 3.878019 2.818517 8 H 1.090000 2.096341 2.860439 3.643793 2.799445 9 H 1.090000 2.096341 3.412677 4.179703 3.790896 10 C 3.654106 2.563113 1.864868 2.227262 2.415486 11 O 4.214069 3.397689 2.526516 3.000170 2.581595 12 O 4.054403 2.822707 2.524394 2.590632 3.368410 13 H 3.154469 1.874093 2.363515 2.363817 3.426941 6 7 8 9 10 6 O 0.000000 7 H 3.038454 0.000000 8 H 3.076335 1.779963 0.000000 9 H 2.384299 1.779963 1.779963 0.000000 10 C 2.964261 3.551982 4.331332 4.346383 0.000000 11 O 4.041081 3.844639 4.798151 5.025798 1.196504 12 O 2.648200 4.129623 4.849384 4.495713 1.212269 13 H 0.979628 3.699333 3.886422 3.319150 2.516164 11 12 13 11 O 0.000000 12 O 2.279092 0.000000 13 H 3.694367 1.907247 0.000000 Stoichiometry C4H6O3 Framework group C1[X(C4H6O3)] Deg. of freedom 33 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 -2.117613 -0.827619 -0.483045 2 6 0 -1.114576 -0.013612 0.205527 3 6 0 -0.040805 -0.517037 0.948292 4 1 0 0.268876 0.082369 1.800385 5 1 0 0.003374 -1.585342 1.097929 6 8 0 -1.220363 1.277751 0.004028 7 1 0 -1.623692 -1.482127 -1.201210 8 1 0 -2.658787 -1.430801 0.245929 9 1 0 -2.817240 -0.176053 -1.006576 10 6 0 1.430589 -0.044883 -0.095644 11 8 0 2.088714 -1.019775 -0.314913 12 8 0 1.411619 1.155771 -0.261973 13 1 0 -0.357856 1.700885 0.195628 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6434472 1.9404109 1.5714252 Standard basis: 6-31G(d) (6D, 7F) There are 117 symmetry adapted cartesian basis functions of A symmetry. There are 117 symmetry adapted basis functions of A symmetry. 117 basis functions, 220 primitive gaussians, 117 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 301.1450474349 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 13. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -2.117613 -0.827619 -0.483045 2 C 2 1.9255 1.100 -1.114576 -0.013612 0.205527 3 C 3 1.9255 1.100 -0.040805 -0.517037 0.948292 4 H 4 1.4430 1.100 0.268876 0.082369 1.800385 5 H 5 1.4430 1.100 0.003374 -1.585342 1.097929 6 O 6 1.7500 1.100 -1.220363 1.277751 0.004028 7 H 7 1.4430 1.100 -1.623692 -1.482127 -1.201210 8 H 8 1.4430 1.100 -2.658787 -1.430801 0.245929 9 H 9 1.4430 1.100 -2.817240 -0.176053 -1.006576 10 C 10 1.9255 1.100 1.430589 -0.044883 -0.095644 11 O 11 1.7500 1.100 2.088714 -1.019775 -0.314913 12 O 12 1.7500 1.100 1.411619 1.155771 -0.261973 13 H 13 1.4430 1.100 -0.357856 1.700885 0.195628 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 117 RedAO= T EigKep= 2.91D-03 NBF= 117 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 117 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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= 4305612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1194. Iteration 1 A*A^-1 deviation from orthogonality is 1.77D-15 for 1162 113. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1162. Iteration 1 A^-1*A deviation from orthogonality is 1.50D-14 for 1084 1054. Error on total polarization charges = 0.00442 SCF Done: E(RB3LYP) = -381.692198892 A.U. after 13 cycles NFock= 13 Conv=0.57D-08 -V/T= 2.0084 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 117 NBasis= 117 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 117 NOA= 27 NOB= 27 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 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=1111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=35119962. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 36 vectors produced by pass 0 Test12= 5.79D-15 2.38D-09 XBig12= 2.46D-01 1.48D-01. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 5.79D-15 2.38D-09 XBig12= 1.00D-02 2.90D-02. 36 vectors produced by pass 2 Test12= 5.79D-15 2.38D-09 XBig12= 7.62D-05 1.72D-03. 36 vectors produced by pass 3 Test12= 5.79D-15 2.38D-09 XBig12= 4.20D-07 1.00D-04. 36 vectors produced by pass 4 Test12= 5.79D-15 2.38D-09 XBig12= 7.20D-10 3.95D-06. 26 vectors produced by pass 5 Test12= 5.79D-15 2.38D-09 XBig12= 6.10D-13 9.42D-08. 1 vectors produced by pass 6 Test12= 5.79D-15 2.38D-09 XBig12= 4.90D-16 2.56D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 207 with 36 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. ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.22125 -19.14865 -19.14506 -10.32778 -10.31242 Alpha occ. eigenvalues -- -10.20254 -10.19982 -1.11882 -1.08470 -1.01767 Alpha occ. eigenvalues -- -0.81444 -0.73575 -0.63326 -0.54212 -0.51433 Alpha occ. eigenvalues -- -0.49683 -0.48678 -0.45227 -0.44330 -0.44072 Alpha occ. eigenvalues -- -0.42201 -0.40619 -0.39713 -0.37776 -0.29963 Alpha occ. eigenvalues -- -0.29233 -0.25155 Alpha virt. eigenvalues -- -0.06344 0.05584 0.09067 0.10677 0.12873 Alpha virt. eigenvalues -- 0.13838 0.15638 0.16368 0.18952 0.22224 Alpha virt. eigenvalues -- 0.26953 0.28578 0.34714 0.40281 0.47219 Alpha virt. eigenvalues -- 0.51953 0.54042 0.55547 0.57580 0.58908 Alpha virt. eigenvalues -- 0.61868 0.63098 0.66941 0.71095 0.72250 Alpha virt. eigenvalues -- 0.76468 0.77934 0.81918 0.83342 0.84978 Alpha virt. eigenvalues -- 0.87572 0.88863 0.90857 0.92326 0.94281 Alpha virt. eigenvalues -- 0.95369 0.97507 1.00688 1.05009 1.07624 Alpha virt. eigenvalues -- 1.11962 1.12873 1.23722 1.28610 1.32746 Alpha virt. eigenvalues -- 1.37457 1.40678 1.44034 1.47202 1.54520 Alpha virt. eigenvalues -- 1.61528 1.67682 1.71301 1.74217 1.75269 Alpha virt. eigenvalues -- 1.77937 1.81793 1.85235 1.86331 1.88790 Alpha virt. eigenvalues -- 1.90984 1.96088 2.00741 2.01839 2.09670 Alpha virt. eigenvalues -- 2.13497 2.17117 2.19059 2.29727 2.30011 Alpha virt. eigenvalues -- 2.34450 2.40679 2.43738 2.43912 2.55565 Alpha virt. eigenvalues -- 2.74624 2.83088 2.84444 2.87805 2.90581 Alpha virt. eigenvalues -- 2.93713 2.96098 3.12306 3.87894 3.95025 Alpha virt. eigenvalues -- 4.10731 4.21562 4.36551 4.43091 4.48353 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.180664 0.403396 -0.081966 0.003544 -0.003157 -0.069176 2 C 0.403396 4.463562 0.456063 -0.028893 -0.025379 0.374860 3 C -0.081966 0.456063 5.486583 0.363312 0.354664 -0.055781 4 H 0.003544 -0.028893 0.363312 0.476826 -0.024360 -0.003484 5 H -0.003157 -0.025379 0.354664 -0.024360 0.504634 0.003422 6 O -0.069176 0.374860 -0.055781 -0.003484 0.003422 8.095312 7 H 0.365492 -0.025028 -0.002561 0.000118 0.001454 0.001220 8 H 0.363546 -0.023389 -0.001880 -0.000179 -0.000049 0.001858 9 H 0.360939 -0.027481 0.005532 -0.000177 0.000033 0.001992 10 C -0.000447 0.001929 0.176439 -0.011863 -0.009775 -0.006535 11 O -0.000101 -0.003511 -0.081528 -0.001236 0.003082 0.000159 12 O -0.000009 -0.009571 -0.094957 -0.002935 0.002217 -0.015583 13 H 0.006830 -0.032492 -0.008731 0.002714 0.000253 0.219365 7 8 9 10 11 12 1 C 0.365492 0.363546 0.360939 -0.000447 -0.000101 -0.000009 2 C -0.025028 -0.023389 -0.027481 0.001929 -0.003511 -0.009571 3 C -0.002561 -0.001880 0.005532 0.176439 -0.081528 -0.094957 4 H 0.000118 -0.000179 -0.000177 -0.011863 -0.001236 -0.002935 5 H 0.001454 -0.000049 0.000033 -0.009775 0.003082 0.002217 6 O 0.001220 0.001858 0.001992 -0.006535 0.000159 -0.015583 7 H 0.478354 -0.019633 -0.019541 0.000188 0.000289 0.000157 8 H -0.019633 0.488639 -0.021915 0.000069 -0.000006 -0.000012 9 H -0.019541 -0.021915 0.501432 -0.000037 0.000001 0.000014 10 C 0.000188 0.000069 -0.000037 4.246338 0.549842 0.450612 11 O 0.000289 -0.000006 0.000001 0.549842 8.069523 -0.056040 12 O 0.000157 -0.000012 0.000014 0.450612 -0.056040 8.189657 13 H -0.000205 -0.000247 0.000009 -0.001910 0.000487 0.054469 13 1 C 0.006830 2 C -0.032492 3 C -0.008731 4 H 0.002714 5 H 0.000253 6 O 0.219365 7 H -0.000205 8 H -0.000247 9 H 0.000009 10 C -0.001910 11 O 0.000487 12 O 0.054469 13 H 0.300853 Mulliken charges: 1 1 C -0.529555 2 C 0.475932 3 C -0.515191 4 H 0.226612 5 H 0.192962 6 O -0.547630 7 H 0.219697 8 H 0.213199 9 H 0.199199 10 C 0.605150 11 O -0.480963 12 O -0.518017 13 H 0.458605 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.102540 2 C 0.475932 3 C -0.095617 6 O -0.089024 10 C 0.605150 11 O -0.480963 12 O -0.518017 APT charges: 1 1 C -1.195465 2 C 0.087193 3 C -0.921707 4 H 0.463891 5 H 0.457612 6 O -0.366220 7 H 0.367134 8 H 0.556325 9 H 0.515524 10 C -0.200666 11 O 0.060000 12 O -0.317820 13 H 0.494200 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.243517 2 C 0.087193 3 C -0.000204 6 O 0.127980 10 C -0.200666 11 O 0.060000 12 O -0.317820 Electronic spatial extent (au): = 772.5180 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.8034 Y= -0.7750 Z= 1.8124 Tot= 6.1290 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.0265 YY= -41.5328 ZZ= -38.0342 XY= 4.5261 XZ= 3.0164 YZ= 1.1303 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.1620 YY= 0.3317 ZZ= 3.8303 XY= 4.5261 XZ= 3.0164 YZ= 1.1303 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -23.7860 YYY= 6.4374 ZZZ= -0.3123 XYY= -8.0066 XXY= -0.4430 XXZ= 2.2312 XZZ= 0.9678 YZZ= 1.2532 YYZ= 2.7224 XYZ= -0.9135 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -607.8191 YYYY= -219.0367 ZZZZ= -100.1360 XXXY= 19.9238 XXXZ= 9.5203 YYYX= -0.5438 YYYZ= 1.9879 ZZZX= 1.2620 ZZZY= 3.5154 XXYY= -155.6997 XXZZ= -114.3129 YYZZ= -53.6971 XXYZ= -2.5338 YYXZ= 1.4967 ZZXY= -0.8327 N-N= 3.011450474349D+02 E-N=-1.495631373977D+03 KE= 3.785019529278D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 115.695 -14.670 92.884 -2.796 -2.076 53.977 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 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 -0.006339699 -0.003501910 -0.009791010 2 6 0.004275300 -0.001807104 0.014586355 3 6 -0.001794624 0.001460796 0.000697773 4 1 0.001399329 -0.000911145 0.001059054 5 1 0.002078952 -0.002316682 -0.002608667 6 8 -0.009054727 -0.001079035 -0.006668731 7 1 0.003513395 0.001452882 -0.003332930 8 1 0.003493120 -0.000483573 -0.003915879 9 1 -0.000328058 0.000814697 -0.002626181 10 6 -0.000226590 -0.012435871 -0.005183622 11 8 0.019617575 0.012652776 -0.002610620 12 8 -0.019465711 0.003749851 0.011375219 13 1 0.002831738 0.002404317 0.009019239 ------------------------------------------------------------------- Cartesian Forces: Max 0.019617575 RMS 0.007068062 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.023378446 RMS 0.005495660 Search for a saddle point. Step number 1 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01215 -0.00085 0.00353 0.00553 0.01518 Eigenvalues --- 0.01597 0.02735 0.03430 0.04430 0.05545 Eigenvalues --- 0.05635 0.05656 0.06055 0.06617 0.08371 Eigenvalues --- 0.13396 0.14242 0.14653 0.15587 0.19210 Eigenvalues --- 0.21387 0.23590 0.35223 0.35253 0.35645 Eigenvalues --- 0.36001 0.37120 0.37864 0.41545 0.44728 Eigenvalues --- 0.51891 0.74918 0.95330 Eigenvectors required to have negative eigenvalues: R9 R13 D10 D7 A19 1 0.67721 0.32945 -0.31108 -0.29322 0.24722 A14 A17 D12 A12 A18 1 -0.14871 -0.13723 -0.11391 -0.11227 -0.11103 RFO step: Lambda0=2.831787526D-04 Lambda=-3.58506197D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09915407 RMS(Int)= 0.03532441 Iteration 2 RMS(Cart)= 0.04505084 RMS(Int)= 0.00197532 Iteration 3 RMS(Cart)= 0.00201787 RMS(Int)= 0.00020652 Iteration 4 RMS(Cart)= 0.00000365 RMS(Int)= 0.00020650 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020650 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76625 0.01968 0.00000 0.05211 0.05211 2.81836 R2 2.05980 0.00403 0.00000 0.00769 0.00769 2.06750 R3 2.05980 0.00326 0.00000 0.01353 0.01353 2.07333 R4 2.05980 0.00121 0.00000 0.00178 0.00178 2.06158 R5 2.64435 0.00301 0.00000 -0.01385 -0.01387 2.63048 R6 2.47793 0.00780 0.00000 0.01934 0.01923 2.49716 R7 2.05386 0.00125 0.00000 0.00183 0.00183 2.05569 R8 2.04022 0.00324 0.00000 0.00913 0.00913 2.04935 R9 3.52409 0.00443 0.00000 0.16271 0.16277 3.68686 R10 1.85123 0.01038 0.00000 0.01475 0.01468 1.86590 R11 2.26106 0.02338 0.00000 0.01142 0.01142 2.27249 R12 2.29086 0.02168 0.00000 0.01086 0.01096 2.30182 R13 3.60417 0.00009 0.00000 0.04727 0.04727 3.65144 A1 1.91063 0.00122 0.00000 0.01494 0.01458 1.92521 A2 1.91063 0.00326 0.00000 -0.00197 -0.00201 1.90862 A3 1.91063 0.00322 0.00000 0.02658 0.02620 1.93683 A4 1.91063 -0.00441 0.00000 -0.04549 -0.04551 1.86512 A5 1.91063 -0.00184 0.00000 0.01338 0.01273 1.92337 A6 1.91063 -0.00145 0.00000 -0.00745 -0.00752 1.90312 A7 2.18392 -0.00219 0.00000 -0.01638 -0.01635 2.16756 A8 2.00432 0.00155 0.00000 -0.00096 -0.00094 2.00339 A9 2.09183 0.00064 0.00000 0.01917 0.01886 2.11069 A10 2.02237 0.00075 0.00000 0.03145 0.03103 2.05340 A11 2.04987 -0.00193 0.00000 -0.00801 -0.00817 2.04170 A12 1.78976 0.00204 0.00000 -0.00387 -0.00388 1.78589 A13 2.01019 -0.00028 0.00000 0.00011 0.00006 2.01025 A14 1.64529 -0.00123 0.00000 -0.05403 -0.05367 1.59163 A15 1.87112 0.00150 0.00000 0.02178 0.02195 1.89306 A16 1.90106 -0.00016 0.00000 -0.01354 -0.01407 1.88699 A17 1.90740 0.00296 0.00000 -0.00978 -0.00979 1.89761 A18 1.89148 -0.00090 0.00000 -0.02761 -0.02757 1.86391 A19 2.48232 -0.00204 0.00000 0.03703 0.03700 2.51932 A20 1.83866 -0.00207 0.00000 0.00921 0.00918 1.84784 A21 2.27374 0.00183 0.00000 0.00460 0.00435 2.27809 D1 -1.01656 0.00108 0.00000 0.31920 0.31957 -0.69699 D2 2.03969 0.00113 0.00000 0.34527 0.34539 2.38508 D3 1.07784 -0.00158 0.00000 0.27143 0.27154 1.34938 D4 -2.14910 -0.00154 0.00000 0.29751 0.29736 -1.85174 D5 -3.11095 0.00061 0.00000 0.27739 0.27729 -2.83366 D6 -0.05471 0.00066 0.00000 0.30346 0.30311 0.24840 D7 -2.57176 0.00100 0.00000 -0.00389 -0.00409 -2.57585 D8 -0.09878 -0.00120 0.00000 0.03043 0.03057 -0.06820 D9 1.94675 0.00108 0.00000 0.05059 0.05081 1.99756 D10 0.65915 0.00091 0.00000 -0.03015 -0.03039 0.62876 D11 3.13213 -0.00128 0.00000 0.00417 0.00427 3.13640 D12 -1.10553 0.00100 0.00000 0.02432 0.02451 -1.08102 D13 -2.76806 -0.00100 0.00000 -0.05948 -0.05969 -2.82775 D14 0.29306 -0.00110 0.00000 -0.03672 -0.03662 0.25644 D15 -2.20534 0.00018 0.00000 -0.00202 -0.00176 -2.20710 D16 0.98827 -0.00000 0.00000 0.00106 0.00115 0.98942 D17 2.02352 -0.00065 0.00000 -0.01838 -0.01853 2.00499 D18 -1.06605 -0.00084 0.00000 -0.01530 -0.01563 -1.08168 D19 -0.03620 -0.00024 0.00000 -0.00282 -0.00263 -0.03884 D20 -3.12578 -0.00043 0.00000 0.00026 0.00027 -3.12551 D21 0.74790 0.00136 0.00000 0.06007 0.05981 0.80772 D22 -0.28837 0.00015 0.00000 -0.00441 -0.00445 -0.29282 D23 2.93343 -0.00044 0.00000 0.00446 0.00465 2.93809 D24 -0.70931 0.00066 0.00000 -0.01855 -0.01851 -0.72782 Item Value Threshold Converged? Maximum Force 0.023378 0.000450 NO RMS Force 0.005496 0.000300 NO Maximum Displacement 0.488053 0.001800 NO RMS Displacement 0.139487 0.001200 NO Predicted change in Energy=-2.044194D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006970 -0.017581 -0.024089 2 6 0 0.005993 -0.003547 1.467203 3 6 0 1.164078 0.016126 2.239271 4 1 0 1.138418 -0.491766 3.200907 5 1 0 2.108983 -0.044487 1.710547 6 8 0 -1.187434 0.060229 2.031003 7 1 0 0.769330 0.645839 -0.416803 8 1 0 0.228057 -1.028344 -0.380287 9 1 0 -0.984354 0.277078 -0.408864 10 6 0 1.054158 1.758324 3.110516 11 8 0 2.075535 2.358467 2.903776 12 8 0 -0.006679 1.786494 3.708453 13 1 0 -1.069815 0.353765 2.966391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491414 0.000000 3 C 2.548585 1.391990 0.000000 4 H 3.455049 2.127551 1.087822 0.000000 5 H 2.736228 2.117418 1.084467 1.833910 0.000000 6 O 2.371276 1.321441 2.361129 2.661384 3.313612 7 H 1.094072 2.133979 2.758096 3.810275 2.607075 8 H 1.097159 2.124322 2.971387 3.733849 2.979505 9 H 1.090942 2.139898 3.420011 4.257667 3.763514 10 C 3.755740 2.627416 1.951001 2.253481 2.514497 11 O 4.307531 3.453383 2.599784 3.015012 2.683114 12 O 4.145667 2.868381 2.581350 2.599869 3.438043 13 H 3.195388 1.879521 2.373390 2.376177 3.441003 6 7 8 9 10 6 O 0.000000 7 H 3.188043 0.000000 8 H 3.000488 1.759886 0.000000 9 H 2.457889 1.792053 1.781820 0.000000 10 C 3.012243 3.709546 4.542430 4.328470 0.000000 11 O 4.085412 3.957968 5.066432 4.966757 1.202548 12 O 2.681047 4.349830 4.969528 4.492937 1.218071 13 H 0.987394 3.861834 3.846421 3.377207 2.550455 11 12 13 11 O 0.000000 12 O 2.304402 0.000000 13 H 3.730412 1.932260 0.000000 Stoichiometry C4H6O3 Framework group C1[X(C4H6O3)] Deg. of freedom 33 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 -2.179554 -0.807442 -0.481409 2 6 0 -1.128671 0.003050 0.199079 3 6 0 -0.088173 -0.536859 0.949745 4 1 0 0.275515 0.040421 1.796996 5 1 0 -0.089521 -1.612141 1.090587 6 8 0 -1.206697 1.304479 -0.016335 7 1 0 -1.738463 -1.704196 -0.926678 8 1 0 -2.913040 -1.148060 0.260033 9 1 0 -2.691777 -0.220549 -1.245175 10 6 0 1.480478 -0.053774 -0.104942 11 8 0 2.118398 -1.048901 -0.326083 12 8 0 1.461907 1.157860 -0.228621 13 1 0 -0.336058 1.707168 0.217708 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5640376 1.8682417 1.5133650 Standard basis: 6-31G(d) (6D, 7F) There are 117 symmetry adapted cartesian basis functions of A symmetry. There are 117 symmetry adapted basis functions of A symmetry. 117 basis functions, 220 primitive gaussians, 117 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 297.2723520671 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 13. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -2.179554 -0.807442 -0.481409 2 C 2 1.9255 1.100 -1.128671 0.003050 0.199079 3 C 3 1.9255 1.100 -0.088173 -0.536859 0.949745 4 H 4 1.4430 1.100 0.275515 0.040421 1.796996 5 H 5 1.4430 1.100 -0.089521 -1.612141 1.090587 6 O 6 1.7500 1.100 -1.206697 1.304479 -0.016335 7 H 7 1.4430 1.100 -1.738463 -1.704196 -0.926678 8 H 8 1.4430 1.100 -2.913040 -1.148060 0.260033 9 H 9 1.4430 1.100 -2.691777 -0.220549 -1.245175 10 C 10 1.9255 1.100 1.480478 -0.053774 -0.104942 11 O 11 1.7500 1.100 2.118398 -1.048901 -0.326083 12 O 12 1.7500 1.100 1.461907 1.157860 -0.228621 13 H 13 1.4430 1.100 -0.336058 1.707168 0.217708 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 117 RedAO= T EigKep= 3.08D-03 NBF= 117 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 117 Initial guess from the checkpoint file: "/scratch/webmo-13362/556902/Gau-8309.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999956 0.002818 0.003317 0.008272 Ang= 1.07 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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= 4234032. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1178. Iteration 1 A*A^-1 deviation from orthogonality is 1.33D-15 for 962 720. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1178. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 990 574. Error on total polarization charges = 0.00446 SCF Done: E(RB3LYP) = -381.694274215 A.U. after 12 cycles NFock= 12 Conv=0.52D-08 -V/T= 2.0090 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 0.000173821 -0.000821984 -0.000613829 2 6 0.000911341 -0.000493768 0.000709389 3 6 0.000297069 -0.000587123 -0.000726481 4 1 0.000201718 0.000101010 0.000160510 5 1 -0.000078253 -0.000377036 -0.000070967 6 8 -0.000900776 -0.000144551 -0.000356436 7 1 -0.000036501 0.000297449 0.000048602 8 1 -0.000496569 -0.000011435 -0.000097892 9 1 -0.000123274 0.000459890 -0.000395020 10 6 -0.000219882 0.001166882 0.001049600 11 8 0.000615531 0.000363560 -0.000104152 12 8 -0.000566273 0.000001990 0.000104431 13 1 0.000222047 0.000045115 0.000292246 ------------------------------------------------------------------- Cartesian Forces: Max 0.001166882 RMS 0.000481540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001714435 RMS 0.000369364 Search for a saddle point. Step number 2 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.01290 0.00008 0.00352 0.00555 0.01517 Eigenvalues --- 0.01595 0.02731 0.03422 0.04422 0.05541 Eigenvalues --- 0.05641 0.05657 0.06051 0.06616 0.08366 Eigenvalues --- 0.13388 0.14238 0.14644 0.15575 0.19209 Eigenvalues --- 0.21380 0.23581 0.35221 0.35253 0.35645 Eigenvalues --- 0.36001 0.37109 0.37864 0.41541 0.44723 Eigenvalues --- 0.51878 0.74912 0.95316 Eigenvectors required to have negative eigenvalues: R9 R13 D10 D7 A19 1 0.68381 0.32065 -0.30995 -0.28927 0.24748 A14 A17 A18 A12 D12 1 -0.14745 -0.13761 -0.11093 -0.10954 -0.10694 RFO step: Lambda0=1.106053813D-04 Lambda=-4.94083474D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09689960 RMS(Int)= 0.04069243 Iteration 2 RMS(Cart)= 0.05179836 RMS(Int)= 0.00254267 Iteration 3 RMS(Cart)= 0.00259936 RMS(Int)= 0.00030260 Iteration 4 RMS(Cart)= 0.00000482 RMS(Int)= 0.00030258 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030258 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81836 0.00107 0.00000 0.00210 0.00210 2.82047 R2 2.06750 0.00014 0.00000 -0.00323 -0.00323 2.06427 R3 2.07333 -0.00007 0.00000 0.00462 0.00462 2.07795 R4 2.06158 0.00038 0.00000 0.00160 0.00160 2.06318 R5 2.63048 0.00038 0.00000 0.01304 0.01284 2.64332 R6 2.49716 0.00061 0.00000 -0.00604 -0.00602 2.49114 R7 2.05569 0.00009 0.00000 0.00197 0.00197 2.05766 R8 2.04935 -0.00001 0.00000 0.00101 0.00101 2.05036 R9 3.68686 0.00171 0.00000 -0.04055 -0.04054 3.64632 R10 1.86590 0.00044 0.00000 0.01006 0.01025 1.87615 R11 2.27249 0.00072 0.00000 0.00403 0.00403 2.27651 R12 2.30182 0.00051 0.00000 0.00869 0.00866 2.31048 R13 3.65144 0.00012 0.00000 -0.14488 -0.14483 3.50661 A1 1.92521 -0.00027 0.00000 0.00473 0.00467 1.92988 A2 1.90862 0.00028 0.00000 -0.01355 -0.01356 1.89506 A3 1.93683 0.00029 0.00000 0.00659 0.00652 1.94335 A4 1.86512 0.00024 0.00000 0.00265 0.00265 1.86778 A5 1.92337 -0.00031 0.00000 0.01293 0.01282 1.93619 A6 1.90312 -0.00023 0.00000 -0.01402 -0.01406 1.88906 A7 2.16756 0.00051 0.00000 -0.00087 -0.00057 2.16699 A8 2.00339 -0.00052 0.00000 0.00527 0.00560 2.00899 A9 2.11069 0.00000 0.00000 -0.00345 -0.00423 2.10646 A10 2.05340 0.00010 0.00000 -0.01235 -0.01274 2.04066 A11 2.04170 -0.00010 0.00000 -0.00861 -0.00891 2.03279 A12 1.78589 0.00001 0.00000 0.02433 0.02344 1.80932 A13 2.01025 -0.00008 0.00000 -0.00891 -0.00932 2.00093 A14 1.59163 -0.00026 0.00000 -0.00163 -0.00106 1.59056 A15 1.89306 0.00039 0.00000 0.02401 0.02414 1.91720 A16 1.88699 -0.00004 0.00000 -0.00644 -0.00700 1.87999 A17 1.89761 0.00011 0.00000 0.01563 0.01578 1.91339 A18 1.86391 -0.00021 0.00000 0.00516 0.00484 1.86874 A19 2.51932 0.00011 0.00000 -0.02090 -0.02071 2.49861 A20 1.84784 0.00015 0.00000 0.00701 0.00635 1.85419 A21 2.27809 0.00029 0.00000 0.06732 0.06745 2.34554 D1 -0.69699 0.00002 0.00000 0.32209 0.32215 -0.37483 D2 2.38508 -0.00006 0.00000 0.34027 0.34029 2.72537 D3 1.34938 0.00033 0.00000 0.31999 0.31999 1.66937 D4 -1.85174 0.00024 0.00000 0.33816 0.33813 -1.51361 D5 -2.83366 0.00041 0.00000 0.29793 0.29792 -2.53574 D6 0.24840 0.00032 0.00000 0.31610 0.31606 0.56446 D7 -2.57585 -0.00008 0.00000 0.08542 0.08498 -2.49086 D8 -0.06820 -0.00023 0.00000 0.03517 0.03530 -0.03291 D9 1.99756 0.00020 0.00000 0.07734 0.07715 2.07471 D10 0.62876 0.00003 0.00000 0.06590 0.06555 0.69431 D11 3.13640 -0.00013 0.00000 0.01565 0.01587 -3.13091 D12 -1.08102 0.00030 0.00000 0.05781 0.05772 -1.02330 D13 -2.82775 0.00002 0.00000 -0.00724 -0.00781 -2.83556 D14 0.25644 -0.00005 0.00000 0.01037 0.00977 0.26621 D15 -2.20710 -0.00007 0.00000 -0.04920 -0.04957 -2.25667 D16 0.98942 -0.00013 0.00000 -0.04693 -0.04747 0.94195 D17 2.00499 -0.00011 0.00000 -0.03949 -0.03953 1.96546 D18 -1.08168 -0.00017 0.00000 -0.03723 -0.03743 -1.11911 D19 -0.03884 0.00001 0.00000 -0.03397 -0.03387 -0.07271 D20 -3.12551 -0.00005 0.00000 -0.03171 -0.03177 3.12590 D21 0.80772 0.00019 0.00000 -0.03199 -0.03246 0.77525 D22 -0.29282 0.00001 0.00000 0.00798 0.00806 -0.28476 D23 2.93809 -0.00007 0.00000 0.00859 0.00840 2.94648 D24 -0.72782 -0.00000 0.00000 0.02293 0.02319 -0.70463 Item Value Threshold Converged? Maximum Force 0.001714 0.000450 NO RMS Force 0.000369 0.000300 NO Maximum Displacement 0.571080 0.001800 NO RMS Displacement 0.142466 0.001200 NO Predicted change in Energy=-3.594900D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010976 -0.045535 -0.038580 2 6 0 0.022448 0.008425 1.452596 3 6 0 1.196014 0.088450 2.209524 4 1 0 1.217488 -0.466731 3.145975 5 1 0 2.129594 0.079487 1.656732 6 8 0 -1.158423 0.024759 2.038318 7 1 0 0.913881 0.356844 -0.458095 8 1 0 -0.074145 -1.098306 -0.349729 9 1 0 -0.881018 0.480936 -0.435895 10 6 0 1.013009 1.758096 3.159232 11 8 0 2.009395 2.418922 3.011669 12 8 0 -0.058587 1.721235 3.746773 13 1 0 -1.029379 0.344017 2.969505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492526 0.000000 3 C 2.555142 1.398786 0.000000 4 H 3.439175 2.126365 1.088865 0.000000 5 H 2.733451 2.118204 1.085003 1.829792 0.000000 6 O 2.373832 1.318253 2.361512 2.667099 3.310537 7 H 1.092365 2.137004 2.695891 3.709417 2.455073 8 H 1.099604 2.117206 3.093779 3.779835 3.204614 9 H 1.091790 2.146140 3.386200 4.258121 3.688365 10 C 3.811514 2.637265 1.929548 2.234243 2.514358 11 O 4.411289 3.491298 2.595405 2.995354 2.706151 12 O 4.177636 2.864181 2.569658 2.603175 3.442636 13 H 3.199605 1.876160 2.365430 2.395176 3.431102 6 7 8 9 10 6 O 0.000000 7 H 3.261410 0.000000 8 H 2.853016 1.762214 0.000000 9 H 2.531162 1.799320 1.775521 0.000000 10 C 2.996001 3.880514 4.653359 4.259509 0.000000 11 O 4.088337 4.182293 5.292544 4.898568 1.204679 12 O 2.646977 4.526386 4.973066 4.439532 1.222653 13 H 0.992818 3.940160 3.743004 3.411379 2.491378 11 12 13 11 O 0.000000 12 O 2.302975 0.000000 13 H 3.679831 1.855617 0.000000 Stoichiometry C4H6O3 Framework group C1[X(C4H6O3)] Deg. of freedom 33 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 -2.239078 -0.770122 -0.464591 2 6 0 -1.134226 -0.002839 0.182102 3 6 0 -0.081056 -0.589483 0.891527 4 1 0 0.272054 -0.061532 1.775954 5 1 0 -0.106478 -1.669753 0.989519 6 8 0 -1.179877 1.302321 0.002477 7 1 0 -1.935153 -1.804067 -0.643051 8 1 0 -3.094838 -0.800772 0.225239 9 1 0 -2.564329 -0.293592 -1.391487 10 6 0 1.487453 -0.058237 -0.098782 11 8 0 2.162887 -1.026866 -0.337107 12 8 0 1.455947 1.160268 -0.194355 13 1 0 -0.281468 1.668014 0.214176 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6905182 1.8389696 1.4892292 Standard basis: 6-31G(d) (6D, 7F) There are 117 symmetry adapted cartesian basis functions of A symmetry. There are 117 symmetry adapted basis functions of A symmetry. 117 basis functions, 220 primitive gaussians, 117 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 297.0778546266 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 13. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -2.239078 -0.770122 -0.464591 2 C 2 1.9255 1.100 -1.134226 -0.002839 0.182102 3 C 3 1.9255 1.100 -0.081056 -0.589483 0.891527 4 H 4 1.4430 1.100 0.272054 -0.061532 1.775954 5 H 5 1.4430 1.100 -0.106478 -1.669753 0.989519 6 O 6 1.7500 1.100 -1.179877 1.302321 0.002477 7 H 7 1.4430 1.100 -1.935153 -1.804067 -0.643051 8 H 8 1.4430 1.100 -3.094838 -0.800772 0.225239 9 H 9 1.4430 1.100 -2.564329 -0.293592 -1.391487 10 C 10 1.9255 1.100 1.487453 -0.058237 -0.098782 11 O 11 1.7500 1.100 2.162887 -1.026866 -0.337107 12 O 12 1.7500 1.100 1.455947 1.160268 -0.194355 13 H 13 1.4430 1.100 -0.281468 1.668014 0.214176 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 117 RedAO= T EigKep= 3.13D-03 NBF= 117 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 117 Initial guess from the checkpoint file: "/scratch/webmo-13362/556902/Gau-8309.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999966 -0.007231 -0.000125 0.003932 Ang= -0.94 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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= 4269747. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1190. Iteration 1 A*A^-1 deviation from orthogonality is 3.12D-15 for 1176 109. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1190. Iteration 1 A^-1*A deviation from orthogonality is 4.52D-15 for 1179 446. Error on total polarization charges = 0.00447 SCF Done: E(RB3LYP) = -381.694562716 A.U. after 11 cycles NFock= 11 Conv=0.98D-08 -V/T= 2.0091 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 0.001151963 -0.001217999 0.001133965 2 6 0.001253511 -0.000961507 -0.000158385 3 6 -0.000455720 0.000622851 -0.000228891 4 1 0.000079390 0.000390720 0.000195733 5 1 -0.000128561 0.000024774 0.000398457 6 8 -0.000053373 -0.000292582 -0.000263175 7 1 -0.000608453 0.000733227 -0.000150630 8 1 -0.000890650 0.000730820 0.000377563 9 1 -0.000344063 0.000480219 -0.000283101 10 6 0.000433721 -0.000378210 -0.000391373 11 8 -0.000694557 -0.000605179 0.000079645 12 8 0.000192238 0.000257824 -0.000041079 13 1 0.000064554 0.000215042 -0.000668730 ------------------------------------------------------------------- Cartesian Forces: Max 0.001253511 RMS 0.000567672 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001664219 RMS 0.000466615 Search for a saddle point. Step number 3 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.01293 0.00025 0.00352 0.00556 0.01529 Eigenvalues --- 0.01594 0.02729 0.03421 0.04426 0.05543 Eigenvalues --- 0.05641 0.05659 0.06056 0.06617 0.08360 Eigenvalues --- 0.13382 0.14241 0.14637 0.15572 0.19207 Eigenvalues --- 0.21379 0.23577 0.35222 0.35253 0.35646 Eigenvalues --- 0.36001 0.37115 0.37864 0.41535 0.44724 Eigenvalues --- 0.51873 0.74907 0.95318 Eigenvectors required to have negative eigenvalues: R9 R13 D10 D7 A19 1 -0.68524 -0.32116 0.30651 0.28428 -0.24741 A14 A17 A18 A10 D12 1 0.15057 0.13787 0.11072 -0.10842 0.10702 RFO step: Lambda0=3.589136115D-07 Lambda=-2.47328880D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07911772 RMS(Int)= 0.00707679 Iteration 2 RMS(Cart)= 0.00765259 RMS(Int)= 0.00007344 Iteration 3 RMS(Cart)= 0.00007094 RMS(Int)= 0.00003621 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003621 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82047 -0.00109 0.00000 -0.00340 -0.00340 2.81706 R2 2.06427 -0.00019 0.00000 -0.00368 -0.00368 2.06059 R3 2.07795 -0.00076 0.00000 -0.00046 -0.00046 2.07749 R4 2.06318 0.00061 0.00000 0.00379 0.00379 2.06698 R5 2.64332 -0.00044 0.00000 0.00097 0.00097 2.64429 R6 2.49114 -0.00033 0.00000 -0.00046 -0.00046 2.49067 R7 2.05766 -0.00003 0.00000 0.00045 0.00045 2.05811 R8 2.05036 -0.00031 0.00000 -0.00132 -0.00132 2.04904 R9 3.64632 -0.00082 0.00000 -0.02920 -0.02918 3.61714 R10 1.87615 -0.00050 0.00000 0.00138 0.00138 1.87753 R11 2.27651 -0.00092 0.00000 0.00064 0.00064 2.27715 R12 2.31048 -0.00029 0.00000 0.00275 0.00275 2.31323 R13 3.50661 -0.00002 0.00000 -0.03618 -0.03620 3.47041 A1 1.92988 0.00046 0.00000 0.01120 0.01117 1.94106 A2 1.89506 -0.00009 0.00000 -0.00451 -0.00459 1.89047 A3 1.94335 -0.00027 0.00000 -0.00534 -0.00539 1.93796 A4 1.86778 0.00065 0.00000 0.01709 0.01703 1.88481 A5 1.93619 -0.00052 0.00000 -0.00188 -0.00188 1.93431 A6 1.88906 -0.00020 0.00000 -0.01638 -0.01648 1.87258 A7 2.16699 0.00141 0.00000 0.01003 0.01004 2.17703 A8 2.00899 -0.00166 0.00000 -0.00709 -0.00707 2.00192 A9 2.10646 0.00024 0.00000 -0.00328 -0.00334 2.10311 A10 2.04066 0.00009 0.00000 -0.00126 -0.00127 2.03939 A11 2.03279 0.00028 0.00000 0.00332 0.00334 2.03612 A12 1.80932 -0.00012 0.00000 0.00348 0.00342 1.81275 A13 2.00093 -0.00011 0.00000 -0.00362 -0.00363 1.99730 A14 1.59056 -0.00010 0.00000 -0.00021 -0.00018 1.59038 A15 1.91720 -0.00020 0.00000 -0.00165 -0.00166 1.91555 A16 1.87999 -0.00016 0.00000 -0.00358 -0.00367 1.87632 A17 1.91339 -0.00030 0.00000 0.00233 0.00233 1.91572 A18 1.86874 0.00031 0.00000 0.00700 0.00700 1.87574 A19 2.49861 -0.00001 0.00000 -0.00945 -0.00945 2.48916 A20 1.85419 -0.00028 0.00000 -0.00264 -0.00271 1.85148 A21 2.34554 0.00010 0.00000 0.01627 0.01627 2.36181 D1 -0.37483 -0.00028 0.00000 0.20245 0.20243 -0.17240 D2 2.72537 -0.00056 0.00000 0.19298 0.19295 2.91832 D3 1.66937 0.00071 0.00000 0.22685 0.22683 1.89621 D4 -1.51361 0.00044 0.00000 0.21737 0.21734 -1.29627 D5 -2.53574 0.00025 0.00000 0.20061 0.20066 -2.33509 D6 0.56446 -0.00003 0.00000 0.19113 0.19117 0.75563 D7 -2.49086 -0.00053 0.00000 -0.00730 -0.00733 -2.49820 D8 -0.03291 -0.00019 0.00000 -0.01093 -0.01094 -0.04385 D9 2.07471 -0.00037 0.00000 -0.00856 -0.00859 2.06612 D10 0.69431 -0.00020 0.00000 0.00274 0.00273 0.69704 D11 -3.13091 0.00014 0.00000 -0.00088 -0.00088 -3.13180 D12 -1.02330 -0.00004 0.00000 0.00148 0.00147 -1.02183 D13 -2.83556 0.00038 0.00000 0.02599 0.02588 -2.80968 D14 0.26621 0.00015 0.00000 0.01721 0.01718 0.28339 D15 -2.25667 -0.00009 0.00000 -0.01476 -0.01476 -2.27143 D16 0.94195 -0.00011 0.00000 -0.01294 -0.01296 0.92898 D17 1.96546 -0.00013 0.00000 -0.01391 -0.01391 1.95155 D18 -1.11911 -0.00015 0.00000 -0.01210 -0.01211 -1.13122 D19 -0.07271 0.00007 0.00000 -0.00957 -0.00957 -0.08228 D20 3.12590 0.00005 0.00000 -0.00775 -0.00778 3.11813 D21 0.77525 -0.00008 0.00000 -0.01699 -0.01704 0.75821 D22 -0.28476 -0.00001 0.00000 0.00838 0.00843 -0.27633 D23 2.94648 -0.00003 0.00000 0.01003 0.01003 2.95651 D24 -0.70463 -0.00004 0.00000 -0.00005 0.00001 -0.70462 Item Value Threshold Converged? Maximum Force 0.001664 0.000450 NO RMS Force 0.000467 0.000300 NO Maximum Displacement 0.361472 0.001800 NO RMS Displacement 0.082573 0.001200 NO Predicted change in Energy=-1.556034D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004954 -0.049964 -0.037517 2 6 0 0.043951 -0.006421 1.451769 3 6 0 1.215356 0.112477 2.207886 4 1 0 1.255950 -0.444569 3.142873 5 1 0 2.149476 0.134128 1.657728 6 8 0 -1.134076 -0.029101 2.042432 7 1 0 0.964806 0.195478 -0.471496 8 1 0 -0.265428 -1.072845 -0.344869 9 1 0 -0.783405 0.613919 -0.424386 10 6 0 0.984371 1.759451 3.155476 11 8 0 1.964976 2.447047 3.022453 12 8 0 -0.090890 1.700884 3.737565 13 1 0 -1.010832 0.310115 2.968110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490725 0.000000 3 C 2.560738 1.399299 0.000000 4 H 3.443905 2.126205 1.089105 0.000000 5 H 2.747602 2.120237 1.084306 1.827275 0.000000 6 O 2.366757 1.318008 2.359502 2.663796 3.310038 7 H 1.090419 2.141888 2.692350 3.682131 2.437376 8 H 1.099363 2.112081 3.180293 3.856640 3.361390 9 H 1.093798 2.142265 3.342955 4.243196 3.628662 10 C 3.801047 2.627796 1.914107 2.220725 2.498478 11 O 4.413513 3.489539 2.583731 2.979708 2.691859 12 O 4.162223 2.856210 2.563052 2.602039 3.435067 13 H 3.189865 1.874047 2.360703 2.395495 3.425729 6 7 8 9 10 6 O 0.000000 7 H 3.282617 0.000000 8 H 2.746481 1.771483 0.000000 9 H 2.573254 1.798209 1.766294 0.000000 10 C 2.987575 3.949851 4.672935 4.153636 0.000000 11 O 4.086058 4.275228 5.357536 4.774375 1.205018 12 O 2.637150 4.593140 4.938654 4.356938 1.224110 13 H 0.993547 3.968271 3.666611 3.413656 2.473160 11 12 13 11 O 0.000000 12 O 2.301028 0.000000 13 H 3.663996 1.836462 0.000000 Stoichiometry C4H6O3 Framework group C1[X(C4H6O3)] Deg. of freedom 33 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 -2.235145 -0.769801 -0.468549 2 6 0 -1.131893 -0.012349 0.188232 3 6 0 -0.069144 -0.596489 0.886360 4 1 0 0.284888 -0.071578 1.772521 5 1 0 -0.084277 -1.676561 0.980888 6 8 0 -1.183424 1.293694 0.018696 7 1 0 -2.022687 -1.839150 -0.487762 8 1 0 -3.154343 -0.616649 0.114733 9 1 0 -2.423873 -0.392594 -1.477752 10 6 0 1.479781 -0.055022 -0.099263 11 8 0 2.169503 -1.014858 -0.333923 12 8 0 1.441091 1.163972 -0.204147 13 1 0 -0.278660 1.656033 0.211698 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7165666 1.8433335 1.4946805 Standard basis: 6-31G(d) (6D, 7F) There are 117 symmetry adapted cartesian basis functions of A symmetry. There are 117 symmetry adapted basis functions of A symmetry. 117 basis functions, 220 primitive gaussians, 117 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 297.4967299438 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 13. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -2.235145 -0.769801 -0.468549 2 C 2 1.9255 1.100 -1.131893 -0.012349 0.188232 3 C 3 1.9255 1.100 -0.069144 -0.596489 0.886360 4 H 4 1.4430 1.100 0.284888 -0.071578 1.772521 5 H 5 1.4430 1.100 -0.084277 -1.676561 0.980888 6 O 6 1.7500 1.100 -1.183424 1.293694 0.018696 7 H 7 1.4430 1.100 -2.022687 -1.839150 -0.487762 8 H 8 1.4430 1.100 -3.154343 -0.616649 0.114733 9 H 9 1.4430 1.100 -2.423873 -0.392594 -1.477752 10 C 10 1.9255 1.100 1.479781 -0.055022 -0.099263 11 O 11 1.7500 1.100 2.169503 -1.014858 -0.333923 12 O 12 1.7500 1.100 1.441091 1.163972 -0.204147 13 H 13 1.4430 1.100 -0.278660 1.656033 0.211698 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 117 RedAO= T EigKep= 3.12D-03 NBF= 117 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 117 Initial guess from the checkpoint file: "/scratch/webmo-13362/556902/Gau-8309.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001236 0.000343 -0.000906 Ang= 0.18 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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= 4184283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 559. Iteration 1 A*A^-1 deviation from orthogonality is 4.47D-15 for 1169 112. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 559. Iteration 1 A^-1*A deviation from orthogonality is 3.93D-15 for 1171 439. Error on total polarization charges = 0.00446 SCF Done: E(RB3LYP) = -381.694713946 A.U. after 11 cycles NFock= 11 Conv=0.43D-08 -V/T= 2.0091 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000327229 -0.001691198 0.000358297 2 6 0.000248512 -0.000679313 -0.000019987 3 6 -0.000097395 0.000782726 0.000365839 4 1 -0.000083133 0.000065482 0.000041124 5 1 0.000023919 0.000006446 -0.000040989 6 8 0.000109897 -0.000068485 -0.000401467 7 1 0.000020185 0.000631865 -0.000243222 8 1 -0.000007990 0.000650571 0.000083663 9 1 0.000099101 0.000516328 0.000094636 10 6 0.000055135 -0.000522915 -0.000237979 11 8 0.000000547 -0.000064432 -0.000053407 12 8 0.000000476 0.000143757 0.000073560 13 1 -0.000042027 0.000229171 -0.000020067 ------------------------------------------------------------------- Cartesian Forces: Max 0.001691198 RMS 0.000397548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000627320 RMS 0.000230382 Search for a saddle point. Step number 4 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.01294 0.00057 0.00352 0.00557 0.01516 Eigenvalues --- 0.01593 0.02729 0.03421 0.04426 0.05542 Eigenvalues --- 0.05634 0.05659 0.06052 0.06617 0.08359 Eigenvalues --- 0.13383 0.14239 0.14637 0.15572 0.19208 Eigenvalues --- 0.21379 0.23580 0.35221 0.35253 0.35646 Eigenvalues --- 0.36001 0.37114 0.37864 0.41534 0.44722 Eigenvalues --- 0.51873 0.74908 0.95319 Eigenvectors required to have negative eigenvalues: R9 R13 D10 D7 A19 1 -0.68676 -0.32389 0.30651 0.28384 -0.24804 A14 A17 A18 A10 D12 1 0.15124 0.13803 0.11124 -0.10908 0.10708 RFO step: Lambda0=6.926047975D-06 Lambda=-5.84542669D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02356312 RMS(Int)= 0.00047550 Iteration 2 RMS(Cart)= 0.00048958 RMS(Int)= 0.00001263 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00001263 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81706 -0.00029 0.00000 -0.00034 -0.00034 2.81672 R2 2.06059 0.00026 0.00000 0.00030 0.00030 2.06089 R3 2.07749 -0.00063 0.00000 -0.00232 -0.00232 2.07517 R4 2.06698 0.00021 0.00000 0.00155 0.00155 2.06852 R5 2.64429 -0.00001 0.00000 -0.00124 -0.00124 2.64305 R6 2.49067 -0.00024 0.00000 0.00100 0.00101 2.49168 R7 2.05811 -0.00000 0.00000 -0.00002 -0.00002 2.05809 R8 2.04904 0.00004 0.00000 -0.00010 -0.00010 2.04894 R9 3.61714 -0.00053 0.00000 -0.00159 -0.00159 3.61555 R10 1.87753 0.00012 0.00000 -0.00057 -0.00057 1.87696 R11 2.27715 -0.00003 0.00000 -0.00004 -0.00004 2.27711 R12 2.31323 0.00001 0.00000 -0.00051 -0.00052 2.31272 R13 3.47041 0.00004 0.00000 0.01579 0.01578 3.48619 A1 1.94106 0.00020 0.00000 0.00200 0.00197 1.94302 A2 1.89047 0.00037 0.00000 0.00543 0.00541 1.89588 A3 1.93796 -0.00053 0.00000 -0.00637 -0.00638 1.93158 A4 1.88481 0.00017 0.00000 0.00765 0.00761 1.89242 A5 1.93431 -0.00031 0.00000 -0.00702 -0.00704 1.92726 A6 1.87258 0.00014 0.00000 -0.00104 -0.00103 1.87154 A7 2.17703 0.00051 0.00000 0.00396 0.00393 2.18096 A8 2.00192 -0.00060 0.00000 -0.00456 -0.00458 1.99733 A9 2.10311 0.00008 0.00000 0.00001 -0.00002 2.10310 A10 2.03939 -0.00005 0.00000 0.00077 0.00076 2.04015 A11 2.03612 0.00001 0.00000 0.00082 0.00082 2.03694 A12 1.81275 0.00006 0.00000 -0.00126 -0.00126 1.81148 A13 1.99730 0.00005 0.00000 0.00114 0.00114 1.99843 A14 1.59038 0.00002 0.00000 0.00083 0.00084 1.59122 A15 1.91555 -0.00009 0.00000 -0.00346 -0.00347 1.91208 A16 1.87632 -0.00006 0.00000 0.00040 0.00041 1.87672 A17 1.91572 -0.00017 0.00000 -0.00272 -0.00272 1.91300 A18 1.87574 0.00016 0.00000 0.00160 0.00160 1.87734 A19 2.48916 0.00001 0.00000 0.00113 0.00113 2.49029 A20 1.85148 -0.00016 0.00000 -0.00154 -0.00155 1.84993 A21 2.36181 0.00004 0.00000 -0.00603 -0.00602 2.35579 D1 -0.17240 -0.00028 0.00000 0.05156 0.05155 -0.12085 D2 2.91832 -0.00051 0.00000 0.03807 0.03807 2.95639 D3 1.89621 0.00028 0.00000 0.06546 0.06548 1.96168 D4 -1.29627 0.00004 0.00000 0.05198 0.05200 -1.24426 D5 -2.33509 0.00037 0.00000 0.06383 0.06382 -2.27127 D6 0.75563 0.00013 0.00000 0.05035 0.05034 0.80597 D7 -2.49820 -0.00022 0.00000 -0.02196 -0.02197 -2.52017 D8 -0.04385 -0.00019 0.00000 -0.01767 -0.01768 -0.06153 D9 2.06612 -0.00026 0.00000 -0.02248 -0.02250 2.04362 D10 0.69704 0.00005 0.00000 -0.00763 -0.00762 0.68942 D11 -3.13180 0.00007 0.00000 -0.00333 -0.00333 -3.13512 D12 -1.02183 0.00001 0.00000 -0.00815 -0.00815 -1.02998 D13 -2.80968 0.00022 0.00000 0.01646 0.01642 -2.79325 D14 0.28339 0.00001 0.00000 0.00373 0.00374 0.28713 D15 -2.27143 -0.00002 0.00000 0.00245 0.00245 -2.26898 D16 0.92898 -0.00006 0.00000 0.00220 0.00219 0.93117 D17 1.95155 0.00002 0.00000 0.00161 0.00160 1.95316 D18 -1.13122 -0.00002 0.00000 0.00135 0.00135 -1.12988 D19 -0.08228 -0.00002 0.00000 0.00073 0.00073 -0.08155 D20 3.11813 -0.00006 0.00000 0.00047 0.00047 3.11860 D21 0.75821 -0.00009 0.00000 -0.00122 -0.00123 0.75698 D22 -0.27633 0.00003 0.00000 0.00250 0.00250 -0.27383 D23 2.95651 -0.00003 0.00000 0.00233 0.00232 2.95884 D24 -0.70462 0.00002 0.00000 -0.00341 -0.00340 -0.70803 Item Value Threshold Converged? Maximum Force 0.000627 0.000450 NO RMS Force 0.000230 0.000300 YES Maximum Displacement 0.087536 0.001800 NO RMS Displacement 0.023585 0.001200 NO Predicted change in Energy=-2.632982D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002441 -0.049304 -0.033979 2 6 0 0.051400 -0.020223 1.455309 3 6 0 1.219954 0.110870 2.212607 4 1 0 1.262344 -0.438422 3.152080 5 1 0 2.155247 0.137638 1.664779 6 8 0 -1.127682 -0.053450 2.044553 7 1 0 0.973442 0.166364 -0.470438 8 1 0 -0.311751 -1.053131 -0.354222 9 1 0 -0.752085 0.655530 -0.407378 10 6 0 0.976283 1.763836 3.144762 11 8 0 1.953277 2.455061 3.004374 12 8 0 -0.098559 1.704536 3.726976 13 1 0 -1.010130 0.291296 2.968601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490545 0.000000 3 C 2.562627 1.398644 0.000000 4 H 3.449938 2.126102 1.089095 0.000000 5 H 2.752516 2.120134 1.084253 1.827891 0.000000 6 O 2.363574 1.318540 2.359373 2.662151 3.310343 7 H 1.090577 2.143240 2.694917 3.684002 2.440623 8 H 1.098133 2.114990 3.207745 3.892274 3.402995 9 H 1.094616 2.138184 3.324141 4.233721 3.607579 10 C 3.788109 2.625361 1.913265 2.220771 2.494959 11 O 4.396393 3.484790 2.580676 2.978498 2.684354 12 O 4.150901 2.856177 2.563506 2.602851 3.433288 13 H 3.185426 1.874552 2.361643 2.393803 3.426832 6 7 8 9 10 6 O 0.000000 7 H 3.284543 0.000000 8 H 2.723826 1.775499 0.000000 9 H 2.579863 1.794632 1.765289 0.000000 10 C 2.989926 3.952416 4.673031 4.102839 0.000000 11 O 4.087321 4.274638 5.358911 4.711406 1.204997 12 O 2.641998 4.597112 4.930147 4.315135 1.223836 13 H 0.993244 3.972047 3.651900 3.405361 2.478960 11 12 13 11 O 0.000000 12 O 2.301189 0.000000 13 H 3.669460 1.844815 0.000000 Stoichiometry C4H6O3 Framework group C1[X(C4H6O3)] Deg. of freedom 33 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 -2.222610 -0.777164 -0.474452 2 6 0 -1.131531 -0.014751 0.196365 3 6 0 -0.065508 -0.589248 0.896189 4 1 0 0.290325 -0.055864 1.776538 5 1 0 -0.074412 -1.668717 0.997528 6 8 0 -1.191680 1.290879 0.022402 7 1 0 -2.025315 -1.849617 -0.457770 8 1 0 -3.162632 -0.588772 0.061051 9 1 0 -2.360408 -0.430081 -1.503398 10 6 0 1.476688 -0.052360 -0.100789 11 8 0 2.165002 -1.014460 -0.330149 12 8 0 1.436563 1.165397 -0.215821 13 1 0 -0.288868 1.659662 0.210715 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6982970 1.8486212 1.5002260 Standard basis: 6-31G(d) (6D, 7F) There are 117 symmetry adapted cartesian basis functions of A symmetry. There are 117 symmetry adapted basis functions of A symmetry. 117 basis functions, 220 primitive gaussians, 117 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 297.5890274340 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 13. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -2.222610 -0.777164 -0.474452 2 C 2 1.9255 1.100 -1.131531 -0.014751 0.196365 3 C 3 1.9255 1.100 -0.065508 -0.589248 0.896189 4 H 4 1.4430 1.100 0.290325 -0.055864 1.776538 5 H 5 1.4430 1.100 -0.074412 -1.668717 0.997528 6 O 6 1.7500 1.100 -1.191680 1.290879 0.022402 7 H 7 1.4430 1.100 -2.025315 -1.849617 -0.457770 8 H 8 1.4430 1.100 -3.162632 -0.588772 0.061051 9 H 9 1.4430 1.100 -2.360408 -0.430081 -1.503398 10 C 10 1.9255 1.100 1.476688 -0.052360 -0.100789 11 O 11 1.7500 1.100 2.165002 -1.014460 -0.330149 12 O 12 1.7500 1.100 1.436563 1.165397 -0.215821 13 H 13 1.4430 1.100 -0.288868 1.659662 0.210715 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 117 RedAO= T EigKep= 3.10D-03 NBF= 117 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 117 Initial guess from the checkpoint file: "/scratch/webmo-13362/556902/Gau-8309.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999996 0.002439 0.000482 -0.001150 Ang= 0.31 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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= 4113723. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 1148. Iteration 1 A*A^-1 deviation from orthogonality is 1.76D-15 for 901 238. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1148. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 1161 527. Error on total polarization charges = 0.00446 SCF Done: E(RB3LYP) = -381.694743844 A.U. after 9 cycles NFock= 9 Conv=0.75D-08 -V/T= 2.0091 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000005612 -0.000403752 -0.000021283 2 6 -0.000056819 -0.000069527 0.000003756 3 6 -0.000039051 0.000153521 -0.000017226 4 1 -0.000040083 0.000033419 -0.000013133 5 1 -0.000003369 -0.000022645 -0.000037932 6 8 0.000030494 0.000038912 0.000132584 7 1 0.000027143 0.000057547 -0.000080328 8 1 0.000084895 0.000128150 -0.000022400 9 1 0.000039069 0.000138234 0.000134177 10 6 -0.000098218 -0.000035103 0.000073874 11 8 0.000028376 0.000012072 -0.000014997 12 8 0.000071169 -0.000031644 -0.000068907 13 1 -0.000037995 0.000000816 -0.000068184 ------------------------------------------------------------------- Cartesian Forces: Max 0.000403752 RMS 0.000091923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000279200 RMS 0.000062387 Search for a saddle point. Step number 5 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.01291 0.00059 0.00352 0.00559 0.01499 Eigenvalues --- 0.01593 0.02724 0.03423 0.04426 0.05543 Eigenvalues --- 0.05608 0.05659 0.06052 0.06617 0.08360 Eigenvalues --- 0.13385 0.14230 0.14629 0.15570 0.19208 Eigenvalues --- 0.21378 0.23581 0.35218 0.35250 0.35646 Eigenvalues --- 0.36001 0.37114 0.37864 0.41535 0.44720 Eigenvalues --- 0.51877 0.74909 0.95319 Eigenvectors required to have negative eigenvalues: R9 R13 D10 D7 A19 1 -0.68725 -0.32332 0.30656 0.28488 -0.24854 A14 A17 A18 A10 A12 1 0.15170 0.13817 0.11160 -0.10857 0.10637 RFO step: Lambda0=6.655720678D-09 Lambda=-4.81944816D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01130108 RMS(Int)= 0.00012344 Iteration 2 RMS(Cart)= 0.00012576 RMS(Int)= 0.00000124 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000124 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81672 -0.00001 0.00000 -0.00005 -0.00005 2.81667 R2 2.06089 0.00007 0.00000 0.00003 0.00003 2.06092 R3 2.07517 -0.00014 0.00000 -0.00081 -0.00081 2.07436 R4 2.06852 0.00002 0.00000 0.00056 0.00056 2.06908 R5 2.64305 -0.00009 0.00000 -0.00024 -0.00024 2.64281 R6 2.49168 0.00003 0.00000 0.00013 0.00013 2.49181 R7 2.05809 -0.00003 0.00000 -0.00005 -0.00005 2.05805 R8 2.04894 0.00002 0.00000 0.00001 0.00001 2.04895 R9 3.61555 -0.00004 0.00000 -0.00155 -0.00155 3.61400 R10 1.87696 -0.00008 0.00000 -0.00006 -0.00006 1.87690 R11 2.27711 0.00003 0.00000 0.00006 0.00006 2.27717 R12 2.31272 -0.00009 0.00000 -0.00009 -0.00009 2.31262 R13 3.48619 -0.00001 0.00000 -0.00332 -0.00333 3.48287 A1 1.94302 0.00009 0.00000 0.00130 0.00130 1.94432 A2 1.89588 0.00016 0.00000 0.00200 0.00200 1.89788 A3 1.93158 -0.00028 0.00000 -0.00342 -0.00342 1.92816 A4 1.89242 -0.00005 0.00000 0.00180 0.00179 1.89421 A5 1.92726 -0.00001 0.00000 -0.00168 -0.00168 1.92558 A6 1.87154 0.00010 0.00000 0.00014 0.00014 1.87168 A7 2.18096 -0.00007 0.00000 0.00039 0.00039 2.18135 A8 1.99733 0.00009 0.00000 -0.00040 -0.00040 1.99693 A9 2.10310 -0.00002 0.00000 -0.00019 -0.00019 2.10290 A10 2.04015 -0.00002 0.00000 -0.00042 -0.00042 2.03974 A11 2.03694 -0.00003 0.00000 -0.00026 -0.00026 2.03669 A12 1.81148 0.00004 0.00000 0.00086 0.00086 1.81234 A13 1.99843 0.00003 0.00000 0.00021 0.00021 1.99864 A14 1.59122 -0.00003 0.00000 -0.00092 -0.00092 1.59031 A15 1.91208 0.00002 0.00000 0.00066 0.00066 1.91274 A16 1.87672 0.00001 0.00000 -0.00006 -0.00006 1.87666 A17 1.91300 -0.00001 0.00000 -0.00020 -0.00020 1.91280 A18 1.87734 -0.00001 0.00000 0.00017 0.00017 1.87751 A19 2.49029 0.00003 0.00000 0.00002 0.00002 2.49032 A20 1.84993 0.00002 0.00000 0.00051 0.00051 1.85044 A21 2.35579 0.00000 0.00000 0.00178 0.00178 2.35757 D1 -0.12085 -0.00005 0.00000 0.02729 0.02729 -0.09357 D2 2.95639 -0.00009 0.00000 0.02373 0.02373 2.98012 D3 1.96168 0.00004 0.00000 0.03157 0.03157 1.99325 D4 -1.24426 0.00000 0.00000 0.02801 0.02802 -1.21625 D5 -2.27127 0.00010 0.00000 0.03097 0.03097 -2.24030 D6 0.80597 0.00006 0.00000 0.02741 0.02741 0.83339 D7 -2.52017 -0.00003 0.00000 -0.00363 -0.00363 -2.52380 D8 -0.06153 -0.00005 0.00000 -0.00422 -0.00422 -0.06575 D9 2.04362 -0.00001 0.00000 -0.00290 -0.00290 2.04071 D10 0.68942 0.00001 0.00000 0.00013 0.00013 0.68955 D11 -3.13512 -0.00001 0.00000 -0.00046 -0.00046 -3.13558 D12 -1.02998 0.00003 0.00000 0.00086 0.00086 -1.02912 D13 -2.79325 0.00002 0.00000 0.00502 0.00502 -2.78824 D14 0.28713 -0.00002 0.00000 0.00166 0.00166 0.28880 D15 -2.26898 -0.00001 0.00000 -0.00224 -0.00224 -2.27122 D16 0.93117 -0.00002 0.00000 -0.00211 -0.00211 0.92906 D17 1.95316 0.00002 0.00000 -0.00167 -0.00167 1.95148 D18 -1.12988 0.00001 0.00000 -0.00155 -0.00155 -1.13143 D19 -0.08155 -0.00001 0.00000 -0.00166 -0.00165 -0.08321 D20 3.11860 -0.00001 0.00000 -0.00153 -0.00153 3.11707 D21 0.75698 -0.00002 0.00000 -0.00266 -0.00266 0.75432 D22 -0.27383 0.00002 0.00000 0.00112 0.00112 -0.27270 D23 2.95884 0.00000 0.00000 0.00133 0.00133 2.96016 D24 -0.70803 0.00002 0.00000 0.00098 0.00098 -0.70704 Item Value Threshold Converged? Maximum Force 0.000279 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.045300 0.001800 NO RMS Displacement 0.011301 0.001200 NO Predicted change in Energy=-2.418401D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001516 -0.050995 -0.033448 2 6 0 0.053934 -0.024019 1.455796 3 6 0 1.222114 0.113458 2.212299 4 1 0 1.267053 -0.434526 3.152390 5 1 0 2.156925 0.143208 1.663792 6 8 0 -1.124668 -0.061717 2.045884 7 1 0 0.977784 0.144597 -0.471748 8 1 0 -0.335722 -1.045601 -0.355966 9 1 0 -0.734977 0.673294 -0.402597 10 6 0 0.972257 1.764975 3.143702 11 8 0 1.947258 2.459216 3.004079 12 8 0 -0.102815 1.702345 3.725040 13 1 0 -1.008325 0.286363 2.968800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490520 0.000000 3 C 2.562751 1.398514 0.000000 4 H 3.450496 2.125701 1.089071 0.000000 5 H 2.752673 2.119859 1.084259 1.827997 0.000000 6 O 2.363304 1.318608 2.359188 2.661516 3.310113 7 H 1.090593 2.144145 2.695325 3.681499 2.439448 8 H 1.097703 2.116115 3.219667 3.905235 3.421400 9 H 1.094910 2.135942 3.313804 4.227684 3.593613 10 C 3.786853 2.625422 1.912446 2.219185 2.494734 11 O 4.396072 3.485443 2.579793 2.976310 2.684069 12 O 4.148577 2.855586 2.562886 2.602054 3.433086 13 H 3.184488 1.874543 2.361578 2.393895 3.426711 6 7 8 9 10 6 O 0.000000 7 H 3.286540 0.000000 8 H 2.712812 1.776310 0.000000 9 H 2.585954 1.793837 1.765269 0.000000 10 C 2.989834 3.961961 4.675235 4.084440 0.000000 11 O 4.087783 4.287041 5.365226 4.689280 1.205028 12 O 2.641148 4.605139 4.925450 4.300693 1.223788 13 H 0.993211 3.975186 3.644254 3.404519 2.477820 11 12 13 11 O 0.000000 12 O 2.301182 0.000000 13 H 3.668516 1.843055 0.000000 Stoichiometry C4H6O3 Framework group C1[X(C4H6O3)] Deg. of freedom 33 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 -2.221513 -0.777868 -0.475090 2 6 0 -1.131867 -0.015460 0.198003 3 6 0 -0.064598 -0.589527 0.896018 4 1 0 0.292069 -0.055784 1.775781 5 1 0 -0.073409 -1.668982 0.997585 6 8 0 -1.192561 1.290245 0.024281 7 1 0 -2.036939 -1.852101 -0.438355 8 1 0 -3.168221 -0.568755 0.039661 9 1 0 -2.336204 -0.446899 -1.512459 10 6 0 1.476212 -0.051784 -0.101071 11 8 0 2.165823 -1.013304 -0.329124 12 8 0 1.434544 1.165737 -0.217539 13 1 0 -0.289142 1.658932 0.209679 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6989999 1.8491601 1.5008183 Standard basis: 6-31G(d) (6D, 7F) There are 117 symmetry adapted cartesian basis functions of A symmetry. There are 117 symmetry adapted basis functions of A symmetry. 117 basis functions, 220 primitive gaussians, 117 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 297.6234176609 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 13. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -2.221513 -0.777868 -0.475090 2 C 2 1.9255 1.100 -1.131867 -0.015460 0.198003 3 C 3 1.9255 1.100 -0.064598 -0.589527 0.896018 4 H 4 1.4430 1.100 0.292069 -0.055784 1.775781 5 H 5 1.4430 1.100 -0.073409 -1.668982 0.997585 6 O 6 1.7500 1.100 -1.192561 1.290245 0.024281 7 H 7 1.4430 1.100 -2.036939 -1.852101 -0.438355 8 H 8 1.4430 1.100 -3.168221 -0.568755 0.039661 9 H 9 1.4430 1.100 -2.336204 -0.446899 -1.512459 10 C 10 1.9255 1.100 1.476212 -0.051784 -0.101071 11 O 11 1.7500 1.100 2.165823 -1.013304 -0.329124 12 O 12 1.7500 1.100 1.434544 1.165737 -0.217539 13 H 13 1.4430 1.100 -0.289142 1.658932 0.209679 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 117 RedAO= T EigKep= 3.09D-03 NBF= 117 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 117 Initial guess from the checkpoint file: "/scratch/webmo-13362/556902/Gau-8309.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000367 0.000165 -0.000168 Ang= 0.05 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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= 4134828. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1172. Iteration 1 A*A^-1 deviation from orthogonality is 1.40D-15 for 903 241. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 1172. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 1004 626. Error on total polarization charges = 0.00447 SCF Done: E(RB3LYP) = -381.694745846 A.U. after 9 cycles NFock= 9 Conv=0.40D-08 -V/T= 2.0091 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000013592 -0.000003218 -0.000039884 2 6 -0.000041441 -0.000042793 0.000030306 3 6 0.000035112 0.000025736 -0.000007038 4 1 0.000006488 -0.000007788 -0.000001260 5 1 0.000002666 -0.000005615 0.000011120 6 8 0.000006691 -0.000000320 -0.000030489 7 1 0.000005906 0.000007602 0.000022212 8 1 -0.000000895 -0.000009786 -0.000023154 9 1 0.000010397 -0.000005945 -0.000006410 10 6 0.000019157 -0.000014184 -0.000020146 11 8 -0.000005434 0.000032062 0.000008350 12 8 -0.000027030 0.000024945 0.000028775 13 1 0.000001975 -0.000000698 0.000027619 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042793 RMS 0.000020186 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000047756 RMS 0.000016382 Search for a saddle point. Step number 6 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.01290 0.00056 0.00352 0.00559 0.01496 Eigenvalues --- 0.01593 0.02722 0.03422 0.04426 0.05543 Eigenvalues --- 0.05606 0.05659 0.06052 0.06617 0.08360 Eigenvalues --- 0.13387 0.14232 0.14630 0.15570 0.19207 Eigenvalues --- 0.21378 0.23582 0.35218 0.35250 0.35646 Eigenvalues --- 0.36001 0.37114 0.37864 0.41535 0.44720 Eigenvalues --- 0.51877 0.74909 0.95319 Eigenvectors required to have negative eigenvalues: R9 R13 D10 D7 A19 1 -0.68744 -0.32367 0.30635 0.28469 -0.24849 A14 A17 A18 A10 A12 1 0.15172 0.13813 0.11159 -0.10861 0.10633 RFO step: Lambda0=1.741382700D-09 Lambda=-1.37565400D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00108394 RMS(Int)= 0.00000100 Iteration 2 RMS(Cart)= 0.00000104 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81667 0.00005 0.00000 0.00012 0.00012 2.81679 R2 2.06092 -0.00000 0.00000 -0.00001 -0.00001 2.06091 R3 2.07436 0.00001 0.00000 -0.00001 -0.00001 2.07435 R4 2.06908 -0.00001 0.00000 0.00002 0.00002 2.06910 R5 2.64281 0.00004 0.00000 0.00016 0.00016 2.64297 R6 2.49181 -0.00001 0.00000 -0.00008 -0.00008 2.49173 R7 2.05805 0.00000 0.00000 0.00002 0.00002 2.05807 R8 2.04895 -0.00000 0.00000 -0.00001 -0.00001 2.04895 R9 3.61400 0.00003 0.00000 -0.00024 -0.00024 3.61376 R10 1.87690 0.00004 0.00000 0.00004 0.00004 1.87694 R11 2.27717 0.00002 0.00000 0.00005 0.00005 2.27722 R12 2.31262 0.00003 0.00000 0.00007 0.00007 2.31269 R13 3.48287 0.00001 0.00000 0.00102 0.00102 3.48389 A1 1.94432 -0.00004 0.00000 -0.00037 -0.00037 1.94395 A2 1.89788 0.00004 0.00000 0.00038 0.00038 1.89826 A3 1.92816 0.00001 0.00000 -0.00003 -0.00003 1.92814 A4 1.89421 0.00000 0.00000 0.00020 0.00020 1.89442 A5 1.92558 0.00000 0.00000 -0.00012 -0.00012 1.92546 A6 1.87168 -0.00001 0.00000 -0.00005 -0.00005 1.87164 A7 2.18135 -0.00003 0.00000 -0.00015 -0.00015 2.18121 A8 1.99693 0.00003 0.00000 0.00008 0.00008 1.99701 A9 2.10290 0.00000 0.00000 0.00003 0.00003 2.10293 A10 2.03974 -0.00000 0.00000 -0.00012 -0.00012 2.03962 A11 2.03669 0.00000 0.00000 -0.00001 -0.00001 2.03667 A12 1.81234 -0.00000 0.00000 0.00001 0.00001 1.81236 A13 1.99864 -0.00001 0.00000 -0.00016 -0.00016 1.99848 A14 1.59031 0.00001 0.00000 0.00032 0.00032 1.59063 A15 1.91274 0.00000 0.00000 0.00011 0.00011 1.91285 A16 1.87666 0.00000 0.00000 0.00006 0.00006 1.87672 A17 1.91280 0.00002 0.00000 0.00016 0.00016 1.91296 A18 1.87751 0.00001 0.00000 0.00009 0.00009 1.87760 A19 2.49032 -0.00003 0.00000 -0.00024 -0.00024 2.49008 A20 1.85044 -0.00001 0.00000 -0.00019 -0.00019 1.85024 A21 2.35757 0.00000 0.00000 -0.00040 -0.00040 2.35718 D1 -0.09357 -0.00000 0.00000 0.00256 0.00256 -0.09101 D2 2.98012 -0.00001 0.00000 0.00184 0.00184 2.98196 D3 1.99325 0.00000 0.00000 0.00283 0.00283 1.99608 D4 -1.21625 -0.00001 0.00000 0.00211 0.00211 -1.21414 D5 -2.24030 0.00002 0.00000 0.00299 0.00299 -2.23731 D6 0.83339 0.00001 0.00000 0.00227 0.00227 0.83565 D7 -2.52380 0.00000 0.00000 -0.00051 -0.00051 -2.52431 D8 -0.06575 -0.00001 0.00000 -0.00099 -0.00099 -0.06674 D9 2.04071 -0.00000 0.00000 -0.00086 -0.00086 2.03986 D10 0.68955 0.00001 0.00000 0.00025 0.00025 0.68980 D11 -3.13558 -0.00000 0.00000 -0.00023 -0.00023 -3.13581 D12 -1.02912 0.00001 0.00000 -0.00009 -0.00009 -1.02921 D13 -2.78824 0.00001 0.00000 0.00026 0.00026 -2.78798 D14 0.28880 -0.00000 0.00000 -0.00044 -0.00044 0.28836 D15 -2.27122 -0.00000 0.00000 0.00046 0.00046 -2.27076 D16 0.92906 -0.00000 0.00000 0.00037 0.00037 0.92942 D17 1.95148 0.00000 0.00000 0.00049 0.00049 1.95198 D18 -1.13143 0.00000 0.00000 0.00040 0.00040 -1.13103 D19 -0.08321 0.00000 0.00000 0.00051 0.00051 -0.08269 D20 3.11707 0.00000 0.00000 0.00042 0.00042 3.11749 D21 0.75432 0.00000 0.00000 0.00035 0.00035 0.75467 D22 -0.27270 -0.00000 0.00000 -0.00021 -0.00021 -0.27291 D23 2.96016 -0.00000 0.00000 -0.00039 -0.00039 2.95977 D24 -0.70704 -0.00000 0.00000 -0.00006 -0.00006 -0.70710 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.003654 0.001800 NO RMS Displacement 0.001084 0.001200 YES Predicted change in Energy=-6.791185D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001444 -0.050967 -0.033334 2 6 0 0.053974 -0.024557 1.455984 3 6 0 1.222223 0.113519 2.212428 4 1 0 1.267387 -0.434465 3.152522 5 1 0 2.156997 0.143238 1.663863 6 8 0 -1.124558 -0.062526 2.046102 7 1 0 0.978382 0.143039 -0.471152 8 1 0 -0.337656 -1.044660 -0.356574 9 1 0 -0.733283 0.675074 -0.402288 10 6 0 0.971960 1.765151 3.143261 11 8 0 1.946478 2.459993 3.003034 12 8 0 -0.102882 1.702327 3.725081 13 1 0 -1.008279 0.285433 2.969096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490583 0.000000 3 C 2.562785 1.398599 0.000000 4 H 3.450607 2.125709 1.089083 0.000000 5 H 2.752646 2.119924 1.084256 1.827910 0.000000 6 O 2.363382 1.318567 2.359245 2.661561 3.310144 7 H 1.090588 2.143939 2.694798 3.680768 2.438734 8 H 1.097701 2.116447 3.220927 3.906694 3.422946 9 H 1.094921 2.135985 3.313018 4.227344 3.592429 10 C 3.786364 2.625387 1.912320 2.219386 2.494701 11 O 4.395322 3.485387 2.579834 2.976810 2.684222 12 O 4.148496 2.855790 2.562876 2.602181 3.433138 13 H 3.184568 1.874562 2.361618 2.393857 3.426781 6 7 8 9 10 6 O 0.000000 7 H 3.286516 0.000000 8 H 2.712315 1.776432 0.000000 9 H 2.586844 1.793768 1.765246 0.000000 10 C 2.989907 3.961726 4.675358 4.082528 0.000000 11 O 4.087797 4.286660 5.365335 4.686499 1.205054 12 O 2.641495 4.605311 4.925542 4.299748 1.223825 13 H 0.993234 3.975224 3.644031 3.404949 2.478153 11 12 13 11 O 0.000000 12 O 2.301150 0.000000 13 H 3.668848 1.843595 0.000000 Stoichiometry C4H6O3 Framework group C1[X(C4H6O3)] Deg. of freedom 33 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 -2.221096 -0.778239 -0.475174 2 6 0 -1.131968 -0.015266 0.198257 3 6 0 -0.064560 -0.589037 0.896475 4 1 0 0.291916 -0.054931 1.776111 5 1 0 -0.073455 -1.668427 0.998687 6 8 0 -1.192746 1.290317 0.023972 7 1 0 -2.036909 -1.852448 -0.436028 8 1 0 -3.168708 -0.567652 0.037302 9 1 0 -2.333672 -0.449340 -1.513443 10 6 0 1.476053 -0.051861 -0.100983 11 8 0 2.165496 -1.013501 -0.329177 12 8 0 1.434712 1.165680 -0.217747 13 1 0 -0.289433 1.659246 0.209527 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6978649 1.8493215 1.5009656 Standard basis: 6-31G(d) (6D, 7F) There are 117 symmetry adapted cartesian basis functions of A symmetry. There are 117 symmetry adapted basis functions of A symmetry. 117 basis functions, 220 primitive gaussians, 117 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 297.6200845975 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 13. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -2.221096 -0.778239 -0.475174 2 C 2 1.9255 1.100 -1.131968 -0.015266 0.198257 3 C 3 1.9255 1.100 -0.064560 -0.589037 0.896475 4 H 4 1.4430 1.100 0.291916 -0.054931 1.776111 5 H 5 1.4430 1.100 -0.073455 -1.668427 0.998687 6 O 6 1.7500 1.100 -1.192746 1.290317 0.023972 7 H 7 1.4430 1.100 -2.036909 -1.852448 -0.436028 8 H 8 1.4430 1.100 -3.168708 -0.567652 0.037302 9 H 9 1.4430 1.100 -2.333672 -0.449340 -1.513443 10 C 10 1.9255 1.100 1.476053 -0.051861 -0.100983 11 O 11 1.7500 1.100 2.165496 -1.013501 -0.329177 12 O 12 1.7500 1.100 1.434712 1.165680 -0.217747 13 H 13 1.4430 1.100 -0.289433 1.659246 0.209527 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 117 RedAO= T EigKep= 3.09D-03 NBF= 117 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 117 Initial guess from the checkpoint file: "/scratch/webmo-13362/556902/Gau-8309.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000171 0.000031 -0.000006 Ang= 0.02 deg. 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= 4141875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 565. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1173 61. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1165. Iteration 1 A^-1*A deviation from orthogonality is 1.76D-15 for 1157 3. Error on total polarization charges = 0.00447 SCF Done: E(RB3LYP) = -381.694745848 A.U. after 7 cycles NFock= 7 Conv=0.93D-08 -V/T= 2.0091 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 0.000016427 -0.000007335 -0.000009536 2 6 -0.000002318 0.000008423 0.000005891 3 6 -0.000003495 -0.000001812 -0.000001893 4 1 0.000002549 0.000003354 0.000000789 5 1 0.000000632 0.000005867 0.000003210 6 8 -0.000000112 -0.000002465 0.000008568 7 1 -0.000003111 -0.000000235 -0.000004416 8 1 0.000004779 -0.000005028 -0.000003974 9 1 0.000001424 -0.000004586 0.000001935 10 6 -0.000004027 0.000004902 -0.000001975 11 8 -0.000006072 0.000006009 0.000001566 12 8 -0.000007624 -0.000003924 -0.000002662 13 1 0.000000947 -0.000003169 0.000002498 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016427 RMS 0.000005127 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016009 RMS 0.000003555 Search for a saddle point. Step number 7 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.01292 0.00024 0.00358 0.00580 0.01512 Eigenvalues --- 0.01590 0.02732 0.03422 0.04427 0.05543 Eigenvalues --- 0.05604 0.05661 0.06052 0.06617 0.08361 Eigenvalues --- 0.13394 0.14243 0.14629 0.15570 0.19203 Eigenvalues --- 0.21376 0.23581 0.35218 0.35249 0.35645 Eigenvalues --- 0.36001 0.37107 0.37863 0.41535 0.44723 Eigenvalues --- 0.51874 0.74908 0.95319 Eigenvectors required to have negative eigenvalues: R9 R13 D10 D7 A19 1 -0.68712 -0.32281 0.30641 0.28470 -0.24848 A14 A17 A18 A10 A12 1 0.15177 0.13803 0.11169 -0.10861 0.10632 RFO step: Lambda0=3.512250300D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00063116 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81679 0.00002 0.00000 0.00006 0.00006 2.81685 R2 2.06091 -0.00000 0.00000 -0.00003 -0.00003 2.06089 R3 2.07435 0.00000 0.00000 -0.00000 -0.00000 2.07435 R4 2.06910 -0.00000 0.00000 0.00002 0.00002 2.06912 R5 2.64297 -0.00000 0.00000 -0.00002 -0.00002 2.64295 R6 2.49173 0.00001 0.00000 0.00002 0.00002 2.49175 R7 2.05807 -0.00000 0.00000 0.00000 0.00000 2.05807 R8 2.04895 -0.00000 0.00000 -0.00001 -0.00001 2.04894 R9 3.61376 0.00000 0.00000 0.00009 0.00009 3.61386 R10 1.87694 -0.00000 0.00000 0.00003 0.00003 1.87697 R11 2.27722 0.00000 0.00000 -0.00001 -0.00001 2.27721 R12 2.31269 0.00000 0.00000 0.00000 0.00000 2.31270 R13 3.48389 -0.00000 0.00000 -0.00065 -0.00065 3.48324 A1 1.94395 0.00001 0.00000 0.00016 0.00016 1.94411 A2 1.89826 0.00000 0.00000 0.00006 0.00006 1.89833 A3 1.92814 -0.00001 0.00000 -0.00016 -0.00016 1.92798 A4 1.89442 -0.00000 0.00000 0.00008 0.00008 1.89450 A5 1.92546 -0.00000 0.00000 -0.00008 -0.00008 1.92539 A6 1.87164 -0.00000 0.00000 -0.00008 -0.00008 1.87156 A7 2.18121 -0.00000 0.00000 0.00004 0.00004 2.18124 A8 1.99701 0.00001 0.00000 0.00002 0.00002 1.99703 A9 2.10293 -0.00001 0.00000 -0.00006 -0.00006 2.10287 A10 2.03962 0.00000 0.00000 0.00000 0.00000 2.03962 A11 2.03667 -0.00000 0.00000 0.00006 0.00006 2.03673 A12 1.81236 0.00000 0.00000 0.00003 0.00003 1.81238 A13 1.99848 -0.00000 0.00000 -0.00002 -0.00002 1.99846 A14 1.59063 -0.00000 0.00000 -0.00011 -0.00011 1.59052 A15 1.91285 -0.00000 0.00000 0.00000 0.00000 1.91285 A16 1.87672 0.00000 0.00000 -0.00003 -0.00003 1.87669 A17 1.91296 0.00000 0.00000 0.00000 0.00000 1.91297 A18 1.87760 -0.00000 0.00000 -0.00002 -0.00002 1.87757 A19 2.49008 -0.00000 0.00000 0.00002 0.00002 2.49010 A20 1.85024 0.00000 0.00000 0.00006 0.00006 1.85030 A21 2.35718 -0.00000 0.00000 0.00025 0.00025 2.35742 D1 -0.09101 -0.00000 0.00000 0.00137 0.00137 -0.08964 D2 2.98196 -0.00000 0.00000 0.00137 0.00137 2.98333 D3 1.99608 0.00000 0.00000 0.00161 0.00161 1.99769 D4 -1.21414 0.00000 0.00000 0.00161 0.00161 -1.21253 D5 -2.23731 -0.00000 0.00000 0.00147 0.00147 -2.23584 D6 0.83565 0.00000 0.00000 0.00147 0.00147 0.83712 D7 -2.52431 0.00000 0.00000 0.00003 0.00003 -2.52429 D8 -0.06674 0.00000 0.00000 0.00008 0.00008 -0.06666 D9 2.03986 0.00000 0.00000 0.00014 0.00014 2.04000 D10 0.68980 -0.00000 0.00000 0.00003 0.00003 0.68983 D11 -3.13581 -0.00000 0.00000 0.00008 0.00008 -3.13573 D12 -1.02921 0.00000 0.00000 0.00014 0.00014 -1.02907 D13 -2.78798 -0.00000 0.00000 0.00013 0.00013 -2.78785 D14 0.28836 -0.00000 0.00000 0.00013 0.00013 0.28849 D15 -2.27076 0.00000 0.00000 -0.00024 -0.00024 -2.27099 D16 0.92942 0.00000 0.00000 -0.00020 -0.00020 0.92923 D17 1.95198 -0.00000 0.00000 -0.00021 -0.00021 1.95177 D18 -1.13103 0.00000 0.00000 -0.00017 -0.00017 -1.13120 D19 -0.08269 0.00000 0.00000 -0.00015 -0.00015 -0.08284 D20 3.11749 0.00000 0.00000 -0.00011 -0.00011 3.11738 D21 0.75467 0.00000 0.00000 -0.00007 -0.00007 0.75461 D22 -0.27291 0.00000 0.00000 0.00011 0.00011 -0.27280 D23 2.95977 0.00000 0.00000 0.00018 0.00018 2.95995 D24 -0.70710 -0.00000 0.00000 -0.00004 -0.00004 -0.70714 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.002594 0.001800 NO RMS Displacement 0.000631 0.001200 YES Predicted change in Energy=-4.559185D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001406 -0.051121 -0.033392 2 6 0 0.054116 -0.024639 1.455953 3 6 0 1.222358 0.113695 2.212344 4 1 0 1.267680 -0.434267 3.152444 5 1 0 2.157128 0.143667 1.663793 6 8 0 -1.124361 -0.062816 2.046186 7 1 0 0.978545 0.141680 -0.471426 8 1 0 -0.339029 -1.044348 -0.356584 9 1 0 -0.732385 0.675866 -0.402224 10 6 0 0.971726 1.765218 3.143372 11 8 0 1.946159 2.460214 3.003371 12 8 0 -0.103173 1.702124 3.725062 13 1 0 -1.008059 0.285326 2.969126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490614 0.000000 3 C 2.562829 1.398590 0.000000 4 H 3.450642 2.125703 1.089084 0.000000 5 H 2.752753 2.119949 1.084252 1.827897 0.000000 6 O 2.363432 1.318575 2.359206 2.661511 3.310140 7 H 1.090574 2.144067 2.694968 3.680726 2.438898 8 H 1.097699 2.116520 3.221550 3.907299 3.424048 9 H 1.094933 2.135910 3.312555 4.227093 3.591789 10 C 3.786542 2.625449 1.912370 2.219325 2.494747 11 O 4.395650 3.485516 2.579876 2.976672 2.684281 12 O 4.148518 2.855750 2.562900 2.602171 3.433159 13 H 3.184597 1.874564 2.361554 2.393827 3.426715 6 7 8 9 10 6 O 0.000000 7 H 3.286701 0.000000 8 H 2.711726 1.776472 0.000000 9 H 2.587278 1.793719 1.765205 0.000000 10 C 2.989833 3.962662 4.675621 4.081903 0.000000 11 O 4.087784 4.287901 5.365942 4.685784 1.205048 12 O 2.641299 4.606041 4.925299 4.299256 1.223826 13 H 0.993250 3.975504 3.643622 3.405072 2.477901 11 12 13 11 O 0.000000 12 O 2.301152 0.000000 13 H 3.668613 1.843252 0.000000 Stoichiometry C4H6O3 Framework group C1[X(C4H6O3)] Deg. of freedom 33 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 -2.221269 -0.778131 -0.475169 2 6 0 -1.131992 -0.015315 0.198269 3 6 0 -0.064580 -0.589207 0.896360 4 1 0 0.291982 -0.055208 1.776026 5 1 0 -0.073447 -1.668605 0.998454 6 8 0 -1.192630 1.290303 0.024122 7 1 0 -2.038028 -1.852450 -0.435019 8 1 0 -3.169123 -0.566248 0.036320 9 1 0 -2.332765 -0.450047 -1.513825 10 6 0 1.476087 -0.051858 -0.101017 11 8 0 2.165650 -1.013418 -0.329152 12 8 0 1.434619 1.165683 -0.217740 13 1 0 -0.289206 1.659073 0.209543 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6981603 1.8492356 1.5009109 Standard basis: 6-31G(d) (6D, 7F) There are 117 symmetry adapted cartesian basis functions of A symmetry. There are 117 symmetry adapted basis functions of A symmetry. 117 basis functions, 220 primitive gaussians, 117 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 297.6193767968 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 13. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -2.221269 -0.778131 -0.475169 2 C 2 1.9255 1.100 -1.131992 -0.015315 0.198269 3 C 3 1.9255 1.100 -0.064580 -0.589207 0.896360 4 H 4 1.4430 1.100 0.291982 -0.055208 1.776026 5 H 5 1.4430 1.100 -0.073447 -1.668605 0.998454 6 O 6 1.7500 1.100 -1.192630 1.290303 0.024122 7 H 7 1.4430 1.100 -2.038028 -1.852450 -0.435019 8 H 8 1.4430 1.100 -3.169123 -0.566248 0.036320 9 H 9 1.4430 1.100 -2.332765 -0.450047 -1.513825 10 C 10 1.9255 1.100 1.476087 -0.051858 -0.101017 11 O 11 1.7500 1.100 2.165650 -1.013418 -0.329152 12 O 12 1.7500 1.100 1.434619 1.165683 -0.217740 13 H 13 1.4430 1.100 -0.289206 1.659073 0.209543 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 117 RedAO= T EigKep= 3.09D-03 NBF= 117 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 117 Initial guess from the checkpoint file: "/scratch/webmo-13362/556902/Gau-8309.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000018 0.000004 0.000012 Ang= -0.00 deg. 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= 4141875. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 1164. Iteration 1 A*A^-1 deviation from orthogonality is 3.40D-15 for 1160 374. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 1164. Iteration 1 A^-1*A deviation from orthogonality is 3.19D-15 for 986 566. Error on total polarization charges = 0.00447 SCF Done: E(RB3LYP) = -381.694745821 A.U. after 7 cycles NFock= 7 Conv=0.26D-08 -V/T= 2.0091 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000009604 0.000001288 0.000003727 2 6 0.000002760 -0.000006575 -0.000000896 3 6 0.000004054 0.000004246 0.000003088 4 1 0.000001717 0.000003045 0.000000972 5 1 0.000000831 0.000004204 -0.000000731 6 8 0.000002441 -0.000005403 -0.000007843 7 1 0.000006337 0.000001417 0.000004726 8 1 0.000007008 -0.000003401 0.000002412 9 1 0.000000523 -0.000005343 -0.000004109 10 6 -0.000002680 0.000000014 -0.000001576 11 8 -0.000006886 0.000006381 -0.000000628 12 8 -0.000006675 0.000002815 0.000001747 13 1 0.000000172 -0.000002686 -0.000000888 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009604 RMS 0.000004147 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009265 RMS 0.000002330 Search for a saddle point. Step number 8 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01292 0.00039 0.00360 0.00585 0.01506 Eigenvalues --- 0.01590 0.02733 0.03421 0.04428 0.05542 Eigenvalues --- 0.05608 0.05665 0.06052 0.06617 0.08362 Eigenvalues --- 0.13401 0.14251 0.14631 0.15570 0.19200 Eigenvalues --- 0.21373 0.23581 0.35219 0.35249 0.35645 Eigenvalues --- 0.36001 0.37104 0.37863 0.41535 0.44723 Eigenvalues --- 0.51874 0.74908 0.95318 Eigenvectors required to have negative eigenvalues: R9 R13 D10 D7 A19 1 -0.68643 -0.32596 0.30658 0.28432 -0.24852 A14 A17 A18 A10 D12 1 0.15130 0.13818 0.11156 -0.10862 0.10687 RFO step: Lambda0=1.348941132D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00060313 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81685 -0.00001 0.00000 -0.00002 -0.00002 2.81683 R2 2.06089 0.00000 0.00000 0.00002 0.00002 2.06090 R3 2.07435 -0.00000 0.00000 0.00001 0.00001 2.07436 R4 2.06912 0.00000 0.00000 -0.00002 -0.00002 2.06910 R5 2.64295 0.00000 0.00000 -0.00000 -0.00000 2.64295 R6 2.49175 -0.00000 0.00000 -0.00000 -0.00000 2.49174 R7 2.05807 0.00000 0.00000 -0.00000 -0.00000 2.05807 R8 2.04894 0.00000 0.00000 0.00000 0.00000 2.04894 R9 3.61386 -0.00000 0.00000 0.00005 0.00005 3.61390 R10 1.87697 0.00000 0.00000 -0.00002 -0.00002 1.87696 R11 2.27721 0.00000 0.00000 -0.00000 -0.00000 2.27721 R12 2.31270 0.00000 0.00000 -0.00001 -0.00001 2.31269 R13 3.48324 0.00000 0.00000 0.00027 0.00027 3.48352 A1 1.94411 -0.00001 0.00000 -0.00008 -0.00008 1.94403 A2 1.89833 -0.00000 0.00000 -0.00005 -0.00005 1.89828 A3 1.92798 0.00001 0.00000 0.00010 0.00010 1.92808 A4 1.89450 0.00000 0.00000 -0.00008 -0.00008 1.89441 A5 1.92539 0.00000 0.00000 0.00005 0.00005 1.92544 A6 1.87156 -0.00000 0.00000 0.00006 0.00006 1.87162 A7 2.18124 -0.00000 0.00000 -0.00003 -0.00003 2.18122 A8 1.99703 -0.00000 0.00000 0.00001 0.00001 1.99704 A9 2.10287 0.00000 0.00000 0.00003 0.00003 2.10290 A10 2.03962 -0.00000 0.00000 0.00001 0.00001 2.03963 A11 2.03673 -0.00000 0.00000 -0.00002 -0.00002 2.03671 A12 1.81238 -0.00000 0.00000 -0.00003 -0.00003 1.81236 A13 1.99846 0.00000 0.00000 0.00001 0.00001 1.99847 A14 1.59052 0.00000 0.00000 0.00003 0.00003 1.59055 A15 1.91285 0.00000 0.00000 -0.00001 -0.00001 1.91284 A16 1.87669 -0.00000 0.00000 0.00001 0.00001 1.87670 A17 1.91297 0.00000 0.00000 -0.00001 -0.00001 1.91296 A18 1.87757 0.00000 0.00000 -0.00001 -0.00001 1.87756 A19 2.49010 -0.00000 0.00000 0.00002 0.00002 2.49012 A20 1.85030 -0.00000 0.00000 -0.00001 -0.00001 1.85029 A21 2.35742 0.00000 0.00000 -0.00012 -0.00012 2.35731 D1 -0.08964 0.00000 0.00000 -0.00143 -0.00143 -0.09107 D2 2.98333 0.00000 0.00000 -0.00135 -0.00135 2.98197 D3 1.99769 -0.00000 0.00000 -0.00162 -0.00162 1.99608 D4 -1.21253 -0.00000 0.00000 -0.00154 -0.00154 -1.21407 D5 -2.23584 0.00000 0.00000 -0.00152 -0.00152 -2.23736 D6 0.83712 -0.00000 0.00000 -0.00144 -0.00144 0.83568 D7 -2.52429 -0.00000 0.00000 0.00005 0.00005 -2.52423 D8 -0.06666 -0.00000 0.00000 0.00007 0.00007 -0.06659 D9 2.04000 -0.00000 0.00000 0.00003 0.00003 2.04003 D10 0.68983 0.00000 0.00000 -0.00003 -0.00003 0.68980 D11 -3.13573 -0.00000 0.00000 -0.00001 -0.00001 -3.13574 D12 -1.02907 -0.00000 0.00000 -0.00006 -0.00006 -1.02913 D13 -2.78785 0.00000 0.00000 -0.00015 -0.00015 -2.78800 D14 0.28849 0.00000 0.00000 -0.00007 -0.00007 0.28841 D15 -2.27099 -0.00000 0.00000 0.00011 0.00011 -2.27089 D16 0.92923 -0.00000 0.00000 0.00009 0.00009 0.92932 D17 1.95177 -0.00000 0.00000 0.00009 0.00009 1.95185 D18 -1.13120 -0.00000 0.00000 0.00007 0.00007 -1.13112 D19 -0.08284 -0.00000 0.00000 0.00006 0.00006 -0.08278 D20 3.11738 -0.00000 0.00000 0.00005 0.00005 3.11743 D21 0.75461 0.00000 0.00000 0.00007 0.00007 0.75468 D22 -0.27280 -0.00000 0.00000 -0.00005 -0.00005 -0.27285 D23 2.95995 -0.00000 0.00000 -0.00007 -0.00007 2.95988 D24 -0.70714 0.00000 0.00000 -0.00000 -0.00000 -0.70715 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.002472 0.001800 NO RMS Displacement 0.000603 0.001200 YES Predicted change in Energy=-3.815229D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001447 -0.051034 -0.033384 2 6 0 0.053987 -0.024516 1.455953 3 6 0 1.222239 0.113539 2.212379 4 1 0 1.267417 -0.434434 3.152478 5 1 0 2.157023 0.143311 1.663838 6 8 0 -1.124528 -0.062457 2.046122 7 1 0 0.978335 0.142929 -0.471303 8 1 0 -0.337720 -1.044729 -0.356564 9 1 0 -0.733291 0.675007 -0.402330 10 6 0 0.971940 1.765165 3.143365 11 8 0 1.946495 2.459973 3.003285 12 8 0 -0.102948 1.702283 3.725089 13 1 0 -1.008200 0.285560 2.969096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490604 0.000000 3 C 2.562800 1.398589 0.000000 4 H 3.450613 2.125710 1.089083 0.000000 5 H 2.752694 2.119939 1.084254 1.827906 0.000000 6 O 2.363426 1.318574 2.359222 2.661539 3.310144 7 H 1.090582 2.144008 2.694903 3.680857 2.438879 8 H 1.097704 2.116480 3.220952 3.906700 3.423041 9 H 1.094921 2.135967 3.313012 4.227334 3.592446 10 C 3.786528 2.625444 1.912395 2.219375 2.494762 11 O 4.395565 3.485471 2.579890 2.976743 2.684281 12 O 4.148559 2.855774 2.562912 2.602180 3.433165 13 H 3.184609 1.874565 2.361582 2.393837 3.426744 6 7 8 9 10 6 O 0.000000 7 H 3.286585 0.000000 8 H 2.712347 1.776429 0.000000 9 H 2.586858 1.793747 1.765238 0.000000 10 C 2.989870 3.962009 4.675492 4.082672 0.000000 11 O 4.087786 4.287049 5.365554 4.686744 1.205047 12 O 2.641376 4.605482 4.925555 4.299793 1.223822 13 H 0.993242 3.975301 3.644068 3.404961 2.478015 11 12 13 11 O 0.000000 12 O 2.301155 0.000000 13 H 3.668715 1.843397 0.000000 Stoichiometry C4H6O3 Framework group C1[X(C4H6O3)] Deg. of freedom 33 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 -2.221241 -0.778146 -0.475159 2 6 0 -1.131980 -0.015283 0.198227 3 6 0 -0.064606 -0.589156 0.896392 4 1 0 0.291929 -0.055135 1.776055 5 1 0 -0.073494 -1.668554 0.998504 6 8 0 -1.192647 1.290326 0.024039 7 1 0 -2.037214 -1.852380 -0.436119 8 1 0 -3.168816 -0.567469 0.037357 9 1 0 -2.333823 -0.449164 -1.513402 10 6 0 1.476099 -0.051867 -0.101006 11 8 0 2.165592 -1.013469 -0.329172 12 8 0 1.434688 1.165675 -0.217702 13 1 0 -0.289274 1.659146 0.209563 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6980539 1.8492466 1.5009092 Standard basis: 6-31G(d) (6D, 7F) There are 117 symmetry adapted cartesian basis functions of A symmetry. There are 117 symmetry adapted basis functions of A symmetry. 117 basis functions, 220 primitive gaussians, 117 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 297.6187468320 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 13. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -2.221241 -0.778146 -0.475159 2 C 2 1.9255 1.100 -1.131980 -0.015283 0.198227 3 C 3 1.9255 1.100 -0.064606 -0.589156 0.896392 4 H 4 1.4430 1.100 0.291929 -0.055135 1.776055 5 H 5 1.4430 1.100 -0.073494 -1.668554 0.998504 6 O 6 1.7500 1.100 -1.192647 1.290326 0.024039 7 H 7 1.4430 1.100 -2.037214 -1.852380 -0.436119 8 H 8 1.4430 1.100 -3.168816 -0.567469 0.037357 9 H 9 1.4430 1.100 -2.333823 -0.449164 -1.513402 10 C 10 1.9255 1.100 1.476099 -0.051867 -0.101006 11 O 11 1.7500 1.100 2.165592 -1.013469 -0.329172 12 O 12 1.7500 1.100 1.434688 1.165675 -0.217702 13 H 13 1.4430 1.100 -0.289274 1.659146 0.209563 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 117 RedAO= T EigKep= 3.09D-03 NBF= 117 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 117 Initial guess from the checkpoint file: "/scratch/webmo-13362/556902/Gau-8309.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000011 -0.000006 -0.000002 Ang= -0.00 deg. 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= 4141875. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 575. Iteration 1 A*A^-1 deviation from orthogonality is 3.26D-15 for 1161 375. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 575. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 1004 626. Error on total polarization charges = 0.00447 SCF Done: E(RB3LYP) = -381.694745850 A.U. after 6 cycles NFock= 6 Conv=0.81D-08 -V/T= 2.0091 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000000021 -0.000002207 -0.000001222 2 6 0.000000311 -0.000002125 0.000001467 3 6 0.000001799 0.000003357 0.000000642 4 1 0.000001676 0.000003364 0.000000974 5 1 0.000000799 0.000004511 0.000000725 6 8 0.000001610 -0.000004750 -0.000001852 7 1 0.000003215 0.000000233 0.000001598 8 1 0.000005991 -0.000003415 -0.000000178 9 1 0.000000938 -0.000004606 -0.000001061 10 6 -0.000003433 0.000001794 -0.000001136 11 8 -0.000006595 0.000006266 -0.000000002 12 8 -0.000006448 0.000000686 0.000000101 13 1 0.000000159 -0.000003109 -0.000000056 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006595 RMS 0.000002899 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002532 RMS 0.000000670 Search for a saddle point. Step number 9 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01298 0.00047 0.00361 0.00593 0.01517 Eigenvalues --- 0.01587 0.02738 0.03422 0.04428 0.05541 Eigenvalues --- 0.05607 0.05665 0.06051 0.06618 0.08362 Eigenvalues --- 0.13403 0.14249 0.14630 0.15569 0.19194 Eigenvalues --- 0.21368 0.23579 0.35219 0.35247 0.35643 Eigenvalues --- 0.36001 0.37096 0.37862 0.41536 0.44725 Eigenvalues --- 0.51871 0.74908 0.95318 Eigenvectors required to have negative eigenvalues: R9 R13 D10 D7 A19 1 -0.68537 -0.32644 0.30677 0.28488 -0.24846 A14 A17 A18 A10 D12 1 0.15114 0.13814 0.11155 -0.10844 0.10723 RFO step: Lambda0=6.338777593D-12 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005481 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81683 0.00000 0.00000 0.00000 0.00000 2.81684 R2 2.06090 0.00000 0.00000 0.00000 0.00000 2.06090 R3 2.07436 0.00000 0.00000 -0.00000 -0.00000 2.07436 R4 2.06910 -0.00000 0.00000 0.00000 0.00000 2.06910 R5 2.64295 0.00000 0.00000 0.00000 0.00000 2.64295 R6 2.49174 -0.00000 0.00000 -0.00000 -0.00000 2.49174 R7 2.05807 -0.00000 0.00000 0.00000 0.00000 2.05807 R8 2.04894 0.00000 0.00000 0.00000 0.00000 2.04894 R9 3.61390 0.00000 0.00000 0.00001 0.00001 3.61391 R10 1.87696 0.00000 0.00000 0.00000 0.00000 1.87696 R11 2.27721 0.00000 0.00000 0.00000 0.00000 2.27721 R12 2.31269 0.00000 0.00000 0.00000 0.00000 2.31269 R13 3.48352 0.00000 0.00000 0.00002 0.00002 3.48353 A1 1.94403 -0.00000 0.00000 -0.00002 -0.00002 1.94401 A2 1.89828 0.00000 0.00000 0.00001 0.00001 1.89830 A3 1.92808 0.00000 0.00000 0.00000 0.00000 1.92809 A4 1.89441 0.00000 0.00000 0.00000 0.00000 1.89442 A5 1.92544 0.00000 0.00000 -0.00000 -0.00000 1.92543 A6 1.87162 -0.00000 0.00000 0.00000 0.00000 1.87162 A7 2.18122 -0.00000 0.00000 -0.00001 -0.00001 2.18121 A8 1.99704 0.00000 0.00000 0.00000 0.00000 1.99704 A9 2.10290 0.00000 0.00000 0.00000 0.00000 2.10290 A10 2.03963 -0.00000 0.00000 -0.00000 -0.00000 2.03963 A11 2.03671 -0.00000 0.00000 -0.00001 -0.00001 2.03671 A12 1.81236 0.00000 0.00000 0.00000 0.00000 1.81236 A13 1.99847 0.00000 0.00000 -0.00000 -0.00000 1.99847 A14 1.59055 0.00000 0.00000 -0.00000 -0.00000 1.59055 A15 1.91284 0.00000 0.00000 0.00001 0.00001 1.91285 A16 1.87670 -0.00000 0.00000 -0.00000 -0.00000 1.87670 A17 1.91296 0.00000 0.00000 0.00000 0.00000 1.91296 A18 1.87756 0.00000 0.00000 0.00000 0.00000 1.87757 A19 2.49012 -0.00000 0.00000 -0.00000 -0.00000 2.49011 A20 1.85029 -0.00000 0.00000 -0.00000 -0.00000 1.85029 A21 2.35731 0.00000 0.00000 -0.00000 -0.00000 2.35731 D1 -0.09107 0.00000 0.00000 0.00014 0.00014 -0.09093 D2 2.98197 0.00000 0.00000 0.00012 0.00012 2.98209 D3 1.99608 -0.00000 0.00000 0.00014 0.00014 1.99622 D4 -1.21407 -0.00000 0.00000 0.00012 0.00012 -1.21395 D5 -2.23736 0.00000 0.00000 0.00016 0.00016 -2.23721 D6 0.83568 0.00000 0.00000 0.00013 0.00013 0.83581 D7 -2.52423 -0.00000 0.00000 -0.00003 -0.00003 -2.52426 D8 -0.06659 -0.00000 0.00000 -0.00003 -0.00003 -0.06662 D9 2.04003 -0.00000 0.00000 -0.00003 -0.00003 2.04000 D10 0.68980 0.00000 0.00000 -0.00000 -0.00000 0.68980 D11 -3.13574 -0.00000 0.00000 -0.00001 -0.00001 -3.13575 D12 -1.02913 0.00000 0.00000 -0.00000 -0.00000 -1.02913 D13 -2.78800 0.00000 0.00000 0.00002 0.00002 -2.78798 D14 0.28841 -0.00000 0.00000 0.00000 0.00000 0.28842 D15 -2.27089 -0.00000 0.00000 -0.00001 -0.00001 -2.27090 D16 0.92932 -0.00000 0.00000 -0.00001 -0.00001 0.92931 D17 1.95185 0.00000 0.00000 -0.00001 -0.00001 1.95184 D18 -1.13112 -0.00000 0.00000 -0.00001 -0.00001 -1.13114 D19 -0.08278 -0.00000 0.00000 -0.00001 -0.00001 -0.08279 D20 3.11743 -0.00000 0.00000 -0.00001 -0.00001 3.11742 D21 0.75468 0.00000 0.00000 0.00001 0.00001 0.75468 D22 -0.27285 -0.00000 0.00000 0.00001 0.00001 -0.27284 D23 2.95988 -0.00000 0.00000 0.00001 0.00001 2.95989 D24 -0.70715 -0.00000 0.00000 -0.00002 -0.00002 -0.70716 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000201 0.001800 YES RMS Displacement 0.000055 0.001200 YES Predicted change in Energy=-1.227239D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4906 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0906 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0977 -DE/DX = 0.0 ! ! R4 R(1,9) 1.0949 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3986 -DE/DX = 0.0 ! ! R6 R(2,6) 1.3186 -DE/DX = 0.0 ! ! R7 R(3,4) 1.0891 -DE/DX = 0.0 ! ! R8 R(3,5) 1.0843 -DE/DX = 0.0 ! ! R9 R(3,10) 1.9124 -DE/DX = 0.0 ! ! R10 R(6,13) 0.9932 -DE/DX = 0.0 ! ! R11 R(10,11) 1.205 -DE/DX = 0.0 ! ! R12 R(10,12) 1.2238 -DE/DX = 0.0 ! ! R13 R(12,13) 1.8434 -DE/DX = 0.0 ! ! A1 A(2,1,7) 111.3848 -DE/DX = 0.0 ! ! A2 A(2,1,8) 108.7635 -DE/DX = 0.0 ! ! A3 A(2,1,9) 110.4711 -DE/DX = 0.0 ! ! A4 A(7,1,8) 108.5419 -DE/DX = 0.0 ! ! A5 A(7,1,9) 110.3193 -DE/DX = 0.0 ! ! A6 A(8,1,9) 107.2358 -DE/DX = 0.0 ! ! A7 A(1,2,3) 124.9744 -DE/DX = 0.0 ! ! A8 A(1,2,6) 114.4217 -DE/DX = 0.0 ! ! A9 A(3,2,6) 120.4873 -DE/DX = 0.0 ! ! A10 A(2,3,4) 116.8623 -DE/DX = 0.0 ! ! A11 A(2,3,5) 116.695 -DE/DX = 0.0 ! ! A12 A(2,3,10) 103.8404 -DE/DX = 0.0 ! ! A13 A(4,3,5) 114.5042 -DE/DX = 0.0 ! ! A14 A(4,3,10) 91.1317 -DE/DX = 0.0 ! ! A15 A(5,3,10) 109.5977 -DE/DX = 0.0 ! ! A16 A(2,6,13) 107.5271 -DE/DX = 0.0 ! ! A17 A(3,10,11) 109.6043 -DE/DX = 0.0 ! ! A18 A(3,10,12) 107.5766 -DE/DX = 0.0 ! ! A19 A(11,10,12) 142.6732 -DE/DX = 0.0 ! ! A20 A(10,12,13) 106.0137 -DE/DX = 0.0 ! ! A21 A(6,13,12) 135.0638 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) -5.2179 -DE/DX = 0.0 ! ! D2 D(7,1,2,6) 170.8544 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 114.3667 -DE/DX = 0.0 ! ! D4 D(8,1,2,6) -69.561 -DE/DX = 0.0 ! ! D5 D(9,1,2,3) -128.1914 -DE/DX = 0.0 ! ! D6 D(9,1,2,6) 47.881 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -144.6279 -DE/DX = 0.0 ! ! D8 D(1,2,3,5) -3.8151 -DE/DX = 0.0 ! ! D9 D(1,2,3,10) 116.8849 -DE/DX = 0.0 ! ! D10 D(6,2,3,4) 39.5225 -DE/DX = 0.0 ! ! D11 D(6,2,3,5) -179.6647 -DE/DX = 0.0 ! ! D12 D(6,2,3,10) -58.9647 -DE/DX = 0.0 ! ! D13 D(1,2,6,13) -159.7406 -DE/DX = 0.0 ! ! D14 D(3,2,6,13) 16.5249 -DE/DX = 0.0 ! ! D15 D(2,3,10,11) -130.1122 -DE/DX = 0.0 ! ! D16 D(2,3,10,12) 53.2462 -DE/DX = 0.0 ! ! D17 D(4,3,10,11) 111.8329 -DE/DX = 0.0 ! ! D18 D(4,3,10,12) -64.8087 -DE/DX = 0.0 ! ! D19 D(5,3,10,11) -4.743 -DE/DX = 0.0 ! ! D20 D(5,3,10,12) 178.6154 -DE/DX = 0.0 ! ! D21 D(2,6,13,12) 43.2398 -DE/DX = 0.0 ! ! D22 D(3,10,12,13) -15.6332 -DE/DX = 0.0 ! ! D23 D(11,10,12,13) 169.5886 -DE/DX = 0.0 ! ! D24 D(10,12,13,6) -40.5165 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001447 -0.051034 -0.033384 2 6 0 0.053987 -0.024516 1.455953 3 6 0 1.222239 0.113539 2.212379 4 1 0 1.267417 -0.434434 3.152478 5 1 0 2.157023 0.143311 1.663838 6 8 0 -1.124528 -0.062457 2.046122 7 1 0 0.978335 0.142929 -0.471303 8 1 0 -0.337720 -1.044729 -0.356564 9 1 0 -0.733291 0.675007 -0.402330 10 6 0 0.971940 1.765165 3.143365 11 8 0 1.946495 2.459973 3.003285 12 8 0 -0.102948 1.702283 3.725089 13 1 0 -1.008200 0.285560 2.969096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490604 0.000000 3 C 2.562800 1.398589 0.000000 4 H 3.450613 2.125710 1.089083 0.000000 5 H 2.752694 2.119939 1.084254 1.827906 0.000000 6 O 2.363426 1.318574 2.359222 2.661539 3.310144 7 H 1.090582 2.144008 2.694903 3.680857 2.438879 8 H 1.097704 2.116480 3.220952 3.906700 3.423041 9 H 1.094921 2.135967 3.313012 4.227334 3.592446 10 C 3.786528 2.625444 1.912395 2.219375 2.494762 11 O 4.395565 3.485471 2.579890 2.976743 2.684281 12 O 4.148559 2.855774 2.562912 2.602180 3.433165 13 H 3.184609 1.874565 2.361582 2.393837 3.426744 6 7 8 9 10 6 O 0.000000 7 H 3.286585 0.000000 8 H 2.712347 1.776429 0.000000 9 H 2.586858 1.793747 1.765238 0.000000 10 C 2.989870 3.962009 4.675492 4.082672 0.000000 11 O 4.087786 4.287049 5.365554 4.686744 1.205047 12 O 2.641376 4.605482 4.925555 4.299793 1.223822 13 H 0.993242 3.975301 3.644068 3.404961 2.478015 11 12 13 11 O 0.000000 12 O 2.301155 0.000000 13 H 3.668715 1.843397 0.000000 Stoichiometry C4H6O3 Framework group C1[X(C4H6O3)] Deg. of freedom 33 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 -2.221241 -0.778146 -0.475159 2 6 0 -1.131980 -0.015283 0.198227 3 6 0 -0.064606 -0.589156 0.896392 4 1 0 0.291929 -0.055135 1.776055 5 1 0 -0.073494 -1.668554 0.998504 6 8 0 -1.192647 1.290326 0.024039 7 1 0 -2.037214 -1.852380 -0.436119 8 1 0 -3.168816 -0.567469 0.037357 9 1 0 -2.333823 -0.449164 -1.513402 10 6 0 1.476099 -0.051867 -0.101006 11 8 0 2.165592 -1.013469 -0.329172 12 8 0 1.434688 1.165675 -0.217702 13 1 0 -0.289274 1.659146 0.209563 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6980539 1.8492466 1.5009092 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.21718 -19.15846 -19.15451 -10.33752 -10.31249 Alpha occ. eigenvalues -- -10.20475 -10.20273 -1.11100 -1.08469 -1.02018 Alpha occ. eigenvalues -- -0.80694 -0.73141 -0.62568 -0.54303 -0.51419 Alpha occ. eigenvalues -- -0.49636 -0.48255 -0.45709 -0.44382 -0.43938 Alpha occ. eigenvalues -- -0.42242 -0.40219 -0.39350 -0.37418 -0.30516 Alpha occ. eigenvalues -- -0.29913 -0.25489 Alpha virt. eigenvalues -- -0.06606 0.04695 0.08632 0.09885 0.13441 Alpha virt. eigenvalues -- 0.13518 0.15345 0.17209 0.18084 0.21621 Alpha virt. eigenvalues -- 0.26523 0.27617 0.35130 0.40433 0.47160 Alpha virt. eigenvalues -- 0.50281 0.53858 0.54731 0.57714 0.59221 Alpha virt. eigenvalues -- 0.61143 0.65596 0.65871 0.69523 0.70935 Alpha virt. eigenvalues -- 0.73755 0.77615 0.81848 0.83377 0.85746 Alpha virt. eigenvalues -- 0.87202 0.89224 0.91226 0.92279 0.93849 Alpha virt. eigenvalues -- 0.95917 0.98138 0.99272 1.04354 1.06835 Alpha virt. eigenvalues -- 1.09361 1.11979 1.23437 1.28228 1.35130 Alpha virt. eigenvalues -- 1.37194 1.41154 1.42771 1.45264 1.52928 Alpha virt. eigenvalues -- 1.58337 1.66328 1.71122 1.72551 1.74936 Alpha virt. eigenvalues -- 1.76929 1.79775 1.82104 1.86061 1.86628 Alpha virt. eigenvalues -- 1.88967 1.95261 1.98074 1.99000 2.12639 Alpha virt. eigenvalues -- 2.14671 2.17686 2.21697 2.27569 2.29631 Alpha virt. eigenvalues -- 2.31699 2.37213 2.39489 2.44349 2.53777 Alpha virt. eigenvalues -- 2.72956 2.81309 2.81544 2.86069 2.87926 Alpha virt. eigenvalues -- 2.91772 2.94792 3.09445 3.85933 3.93345 Alpha virt. eigenvalues -- 4.09117 4.21614 4.34467 4.39782 4.48894 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.156921 0.403102 -0.068824 0.003624 -0.004080 -0.069246 2 C 0.403102 4.473706 0.471225 -0.032463 -0.022383 0.349722 3 C -0.068824 0.471225 5.448817 0.365550 0.352269 -0.053503 4 H 0.003624 -0.032463 0.365550 0.474695 -0.025179 -0.003132 5 H -0.004080 -0.022383 0.352269 -0.025179 0.506249 0.003319 6 O -0.069246 0.349722 -0.053503 -0.003132 0.003319 8.138896 7 H 0.368505 -0.025100 -0.001674 0.000115 0.002787 0.002877 8 H 0.360761 -0.021748 0.001182 -0.000313 -0.000190 -0.000385 9 H 0.359786 -0.026566 0.002322 -0.000062 0.000279 0.001131 10 C 0.000271 0.001144 0.171233 -0.011118 -0.007582 -0.005997 11 O -0.000083 -0.002498 -0.069225 -0.001794 0.001995 0.000119 12 O -0.000157 -0.007406 -0.085753 -0.003305 0.001862 -0.018228 13 H 0.005726 -0.030709 -0.007090 0.002527 0.000260 0.213452 7 8 9 10 11 12 1 C 0.368505 0.360761 0.359786 0.000271 -0.000083 -0.000157 2 C -0.025100 -0.021748 -0.026566 0.001144 -0.002498 -0.007406 3 C -0.001674 0.001182 0.002322 0.171233 -0.069225 -0.085753 4 H 0.000115 -0.000313 -0.000062 -0.011118 -0.001794 -0.003305 5 H 0.002787 -0.000190 0.000279 -0.007582 0.001995 0.001862 6 O 0.002877 -0.000385 0.001131 -0.005997 0.000119 -0.018228 7 H 0.498044 -0.021623 -0.021952 0.000058 -0.000000 0.000017 8 H -0.021623 0.489769 -0.022851 0.000032 -0.000002 -0.000016 9 H -0.021952 -0.022851 0.503104 -0.000213 0.000026 0.000135 10 C 0.000058 0.000032 -0.000213 4.259057 0.542037 0.432300 11 O -0.000000 -0.000002 0.000026 0.542037 8.056034 -0.052709 12 O 0.000017 -0.000016 0.000135 0.432300 -0.052709 8.189729 13 H -0.000196 -0.000214 0.000044 -0.002672 0.000478 0.059466 13 1 C 0.005726 2 C -0.030709 3 C -0.007090 4 H 0.002527 5 H 0.000260 6 O 0.213452 7 H -0.000196 8 H -0.000214 9 H 0.000044 10 C -0.002672 11 O 0.000478 12 O 0.059466 13 H 0.297987 Mulliken charges: 1 1 C -0.516307 2 C 0.469974 3 C -0.526529 4 H 0.230855 5 H 0.190394 6 O -0.559025 7 H 0.198144 8 H 0.215598 9 H 0.204817 10 C 0.621450 11 O -0.474379 12 O -0.515935 13 H 0.460942 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.102252 2 C 0.469974 3 C -0.105279 6 O -0.098083 10 C 0.621450 11 O -0.474379 12 O -0.515935 Electronic spatial extent (au): = 799.0586 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.6458 Y= -0.8175 Z= 1.7145 Tot= 5.9567 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.2421 YY= -42.1935 ZZ= -38.2000 XY= 4.5534 XZ= 3.0535 YZ= 0.7231 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.3636 YY= -0.3150 ZZ= 3.6786 XY= 4.5534 XZ= 3.0535 YZ= 0.7231 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -27.3694 YYY= 4.7545 ZZZ= -0.7795 XYY= -6.4315 XXY= 0.0615 XXZ= 2.1556 XZZ= 1.3345 YZZ= 2.2858 YYZ= 2.7668 XYZ= -1.6217 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -633.9825 YYYY= -218.7096 ZZZZ= -93.3289 XXXY= 20.1830 XXXZ= 7.3606 YYYX= 1.1814 YYYZ= 1.5525 ZZZX= 3.3284 ZZZY= 2.1538 XXYY= -165.4332 XXZZ= -119.6678 YYZZ= -55.7907 XXYZ= -0.2201 YYXZ= 1.9136 ZZXY= -2.0364 N-N= 2.976187468320D+02 E-N=-1.488370368561D+03 KE= 3.782664019557D+02 B after Tr= -0.057734 -0.041631 -0.029684 Rot= 0.998701 0.014450 0.003757 0.048709 Ang= 5.84 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 H,3,B3,2,A2,1,D1,0 H,3,B4,2,A3,1,D2,0 O,2,B5,1,A4,3,D3,0 H,1,B6,2,A5,3,D4,0 H,1,B7,2,A6,3,D5,0 H,1,B8,2,A7,3,D6,0 C,1,B9,2,A8,3,D7,0 O,10,B10,1,A9,2,D8,0 O,10,B11,11,A10,1,D9,0 H,1,B12,2,A11,3,D10,0 Variables: B1=1.4906037 B2=1.39858907 B3=1.08908286 B4=1.08425364 B5=1.31857392 B6=1.09058185 B7=1.09770437 B8=1.09492123 B9=3.78652824 B10=1.20504731 B11=1.22382195 B12=3.18460911 A1=124.97443561 A2=116.86231791 A3=116.69503841 A4=114.42171834 A5=111.38479561 A6=108.76346613 A7=110.4711236 A8=31.0918105 A9=112.76345884 A10=142.67316392 A11=21.23040641 D1=-144.62788726 D2=-3.81507823 D3=176.0723125 D4=-5.21793436 D5=114.36670479 D6=-128.19135707 D7=-57.88387212 D8=148.76283992 D9=-144.64898508 D10=-159.54977746 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\FTS\RB3LYP\6-31G(d)\C4H6O3\BESSELMAN\18-Jan-2021\ 0\\#N B3LYP/6-31G(d) OPT=(TS,NoEigenTest,calcFC) SCRF=(PCM,Solvent=Wat er) Geom=Connectivity FREQ\\C4H6O3 acetoacetic acid in water decarboxy lation TS\\0,1\C,-0.0014474284,-0.051033876,-0.0333839344\C,0.05398738 82,-0.0245155134,1.4559525479\C,1.2222385651,0.1135388968,2.2123793752 \H,1.2674168365,-0.4344337982,3.1524784828\H,2.1570228716,0.1433105479 ,1.6638377539\O,-1.124527873,-0.0624568393,2.0461215264\H,0.9783351037 ,0.1429294987,-0.4713030645\H,-0.3377204004,-1.0447288604,-0.356564472 1\H,-0.7332913795,0.6750073734,-0.4023297679\C,0.9719397468,1.76516509 48,3.1433651662\O,1.9464952909,2.4599730149,3.0032849255\O,-0.10294772 49,1.7022832211,3.7250892897\H,-1.0082004601,0.2855597721,2.9690964138 \\Version=ES64L-G16RevC.01\State=1-A\HF=-381.6947459\RMSD=8.108e-09\RM SF=2.899e-06\Dipole=-0.3207765,-1.820969,-1.4399343\Quadrupole=-1.9284 205,-1.6312892,3.5597097,-3.1041885,-0.4065783,-2.114336\PG=C01 [X(C4H 6O3)]\\@ The archive entry for this job was punched. THE CAUTIOUS SELDOM ERR...CONFUCIUS Job cpu time: 0 days 0 hours 32 minutes 42.8 seconds. Elapsed time: 0 days 0 hours 2 minutes 47.4 seconds. File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 16 at Mon Jan 18 15:12:56 2021. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/556902/Gau-8309.chk" --------------------------------------------------- C4H6O3 acetoacetic acid in water decarboxylation TS --------------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0014474284,-0.051033876,-0.0333839344 C,0,0.0539873882,-0.0245155134,1.4559525479 C,0,1.2222385651,0.1135388968,2.2123793752 H,0,1.2674168365,-0.4344337982,3.1524784828 H,0,2.1570228716,0.1433105479,1.6638377539 O,0,-1.124527873,-0.0624568393,2.0461215264 H,0,0.9783351037,0.1429294987,-0.4713030645 H,0,-0.3377204004,-1.0447288604,-0.3565644721 H,0,-0.7332913795,0.6750073734,-0.4023297679 C,0,0.9719397468,1.7651650948,3.1433651662 O,0,1.9464952909,2.4599730149,3.0032849255 O,0,-0.1029477249,1.7022832211,3.7250892897 H,0,-1.0082004601,0.2855597721,2.9690964138 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4906 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.0906 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0977 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.0949 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3986 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.3186 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.0891 calculate D2E/DX2 analytically ! ! R8 R(3,5) 1.0843 calculate D2E/DX2 analytically ! ! R9 R(3,10) 1.9124 calculate D2E/DX2 analytically ! ! R10 R(6,13) 0.9932 calculate D2E/DX2 analytically ! ! R11 R(10,11) 1.205 calculate D2E/DX2 analytically ! ! R12 R(10,12) 1.2238 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.8434 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 111.3848 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 108.7635 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 110.4711 calculate D2E/DX2 analytically ! ! A4 A(7,1,8) 108.5419 calculate D2E/DX2 analytically ! ! A5 A(7,1,9) 110.3193 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 107.2358 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 124.9744 calculate D2E/DX2 analytically ! ! A8 A(1,2,6) 114.4217 calculate D2E/DX2 analytically ! ! A9 A(3,2,6) 120.4873 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 116.8623 calculate D2E/DX2 analytically ! ! A11 A(2,3,5) 116.695 calculate D2E/DX2 analytically ! ! A12 A(2,3,10) 103.8404 calculate D2E/DX2 analytically ! ! A13 A(4,3,5) 114.5042 calculate D2E/DX2 analytically ! ! A14 A(4,3,10) 91.1317 calculate D2E/DX2 analytically ! ! A15 A(5,3,10) 109.5977 calculate D2E/DX2 analytically ! ! A16 A(2,6,13) 107.5271 calculate D2E/DX2 analytically ! ! A17 A(3,10,11) 109.6043 calculate D2E/DX2 analytically ! ! A18 A(3,10,12) 107.5766 calculate D2E/DX2 analytically ! ! A19 A(11,10,12) 142.6732 calculate D2E/DX2 analytically ! ! A20 A(10,12,13) 106.0137 calculate D2E/DX2 analytically ! ! A21 A(6,13,12) 135.0638 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) -5.2179 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,6) 170.8544 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 114.3667 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,6) -69.561 calculate D2E/DX2 analytically ! ! D5 D(9,1,2,3) -128.1914 calculate D2E/DX2 analytically ! ! D6 D(9,1,2,6) 47.881 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) -144.6279 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,5) -3.8151 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,10) 116.8849 calculate D2E/DX2 analytically ! ! D10 D(6,2,3,4) 39.5225 calculate D2E/DX2 analytically ! ! D11 D(6,2,3,5) -179.6647 calculate D2E/DX2 analytically ! ! D12 D(6,2,3,10) -58.9647 calculate D2E/DX2 analytically ! ! D13 D(1,2,6,13) -159.7406 calculate D2E/DX2 analytically ! ! D14 D(3,2,6,13) 16.5249 calculate D2E/DX2 analytically ! ! D15 D(2,3,10,11) -130.1122 calculate D2E/DX2 analytically ! ! D16 D(2,3,10,12) 53.2462 calculate D2E/DX2 analytically ! ! D17 D(4,3,10,11) 111.8329 calculate D2E/DX2 analytically ! ! D18 D(4,3,10,12) -64.8087 calculate D2E/DX2 analytically ! ! D19 D(5,3,10,11) -4.743 calculate D2E/DX2 analytically ! ! D20 D(5,3,10,12) 178.6154 calculate D2E/DX2 analytically ! ! D21 D(2,6,13,12) 43.2398 calculate D2E/DX2 analytically ! ! D22 D(3,10,12,13) -15.6332 calculate D2E/DX2 analytically ! ! D23 D(11,10,12,13) 169.5886 calculate D2E/DX2 analytically ! ! D24 D(10,12,13,6) -40.5165 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001447 -0.051034 -0.033384 2 6 0 0.053987 -0.024516 1.455953 3 6 0 1.222239 0.113539 2.212379 4 1 0 1.267417 -0.434434 3.152478 5 1 0 2.157023 0.143311 1.663838 6 8 0 -1.124528 -0.062457 2.046122 7 1 0 0.978335 0.142929 -0.471303 8 1 0 -0.337720 -1.044729 -0.356564 9 1 0 -0.733291 0.675007 -0.402330 10 6 0 0.971940 1.765165 3.143365 11 8 0 1.946495 2.459973 3.003285 12 8 0 -0.102948 1.702283 3.725089 13 1 0 -1.008200 0.285560 2.969096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490604 0.000000 3 C 2.562800 1.398589 0.000000 4 H 3.450613 2.125710 1.089083 0.000000 5 H 2.752694 2.119939 1.084254 1.827906 0.000000 6 O 2.363426 1.318574 2.359222 2.661539 3.310144 7 H 1.090582 2.144008 2.694903 3.680857 2.438879 8 H 1.097704 2.116480 3.220952 3.906700 3.423041 9 H 1.094921 2.135967 3.313012 4.227334 3.592446 10 C 3.786528 2.625444 1.912395 2.219375 2.494762 11 O 4.395565 3.485471 2.579890 2.976743 2.684281 12 O 4.148559 2.855774 2.562912 2.602180 3.433165 13 H 3.184609 1.874565 2.361582 2.393837 3.426744 6 7 8 9 10 6 O 0.000000 7 H 3.286585 0.000000 8 H 2.712347 1.776429 0.000000 9 H 2.586858 1.793747 1.765238 0.000000 10 C 2.989870 3.962009 4.675492 4.082672 0.000000 11 O 4.087786 4.287049 5.365554 4.686744 1.205047 12 O 2.641376 4.605482 4.925555 4.299793 1.223822 13 H 0.993242 3.975301 3.644068 3.404961 2.478015 11 12 13 11 O 0.000000 12 O 2.301155 0.000000 13 H 3.668715 1.843397 0.000000 Stoichiometry C4H6O3 Framework group C1[X(C4H6O3)] Deg. of freedom 33 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 -2.221241 -0.778146 -0.475159 2 6 0 -1.131980 -0.015283 0.198227 3 6 0 -0.064606 -0.589156 0.896392 4 1 0 0.291929 -0.055135 1.776055 5 1 0 -0.073494 -1.668554 0.998504 6 8 0 -1.192647 1.290326 0.024039 7 1 0 -2.037214 -1.852380 -0.436119 8 1 0 -3.168816 -0.567469 0.037357 9 1 0 -2.333823 -0.449164 -1.513402 10 6 0 1.476099 -0.051867 -0.101006 11 8 0 2.165592 -1.013469 -0.329172 12 8 0 1.434688 1.165675 -0.217702 13 1 0 -0.289274 1.659146 0.209563 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6980539 1.8492466 1.5009092 Standard basis: 6-31G(d) (6D, 7F) There are 117 symmetry adapted cartesian basis functions of A symmetry. There are 117 symmetry adapted basis functions of A symmetry. 117 basis functions, 220 primitive gaussians, 117 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 297.6187468320 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 13. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -2.221241 -0.778146 -0.475159 2 C 2 1.9255 1.100 -1.131980 -0.015283 0.198227 3 C 3 1.9255 1.100 -0.064606 -0.589156 0.896392 4 H 4 1.4430 1.100 0.291929 -0.055135 1.776055 5 H 5 1.4430 1.100 -0.073494 -1.668554 0.998504 6 O 6 1.7500 1.100 -1.192647 1.290326 0.024039 7 H 7 1.4430 1.100 -2.037214 -1.852380 -0.436119 8 H 8 1.4430 1.100 -3.168816 -0.567469 0.037357 9 H 9 1.4430 1.100 -2.333823 -0.449164 -1.513402 10 C 10 1.9255 1.100 1.476099 -0.051867 -0.101006 11 O 11 1.7500 1.100 2.165592 -1.013469 -0.329172 12 O 12 1.7500 1.100 1.434688 1.165675 -0.217702 13 H 13 1.4430 1.100 -0.289274 1.659146 0.209563 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 117 RedAO= T EigKep= 3.09D-03 NBF= 117 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 117 Initial guess from the checkpoint file: "/scratch/webmo-13362/556902/Gau-8309.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= 0.00 deg. 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= 4141875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 575. Iteration 1 A*A^-1 deviation from orthogonality is 3.05D-15 for 1161 375. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 575. Iteration 1 A^-1*A deviation from orthogonality is 1.71D-15 for 1165 530. Error on total polarization charges = 0.00447 SCF Done: E(RB3LYP) = -381.694745850 A.U. after 1 cycles NFock= 1 Conv=0.45D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 117 NBasis= 117 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 117 NOA= 27 NOB= 27 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 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=1111111111111 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=35119962. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 39 vectors produced by pass 0 Test12= 5.79D-15 2.38D-09 XBig12= 1.15D+02 9.39D+00. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 5.79D-15 2.38D-09 XBig12= 1.78D+01 1.38D+00. 39 vectors produced by pass 2 Test12= 5.79D-15 2.38D-09 XBig12= 1.47D-01 6.90D-02. 39 vectors produced by pass 3 Test12= 5.79D-15 2.38D-09 XBig12= 4.88D-04 4.17D-03. 39 vectors produced by pass 4 Test12= 5.79D-15 2.38D-09 XBig12= 6.32D-07 2.06D-04. 26 vectors produced by pass 5 Test12= 5.79D-15 2.38D-09 XBig12= 5.63D-10 3.50D-06. 3 vectors produced by pass 6 Test12= 5.79D-15 2.38D-09 XBig12= 3.84D-13 8.62D-08. 1 vectors produced by pass 7 Test12= 5.79D-15 2.38D-09 XBig12= 1.60D-16 2.55D-09. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 225 with 42 vectors. Isotropic polarizability for W= 0.000000 70.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.21718 -19.15846 -19.15451 -10.33752 -10.31249 Alpha occ. eigenvalues -- -10.20475 -10.20273 -1.11100 -1.08469 -1.02018 Alpha occ. eigenvalues -- -0.80694 -0.73141 -0.62568 -0.54303 -0.51419 Alpha occ. eigenvalues -- -0.49636 -0.48255 -0.45709 -0.44382 -0.43938 Alpha occ. eigenvalues -- -0.42242 -0.40219 -0.39350 -0.37418 -0.30516 Alpha occ. eigenvalues -- -0.29913 -0.25489 Alpha virt. eigenvalues -- -0.06606 0.04695 0.08632 0.09885 0.13441 Alpha virt. eigenvalues -- 0.13518 0.15345 0.17209 0.18084 0.21621 Alpha virt. eigenvalues -- 0.26523 0.27617 0.35130 0.40434 0.47160 Alpha virt. eigenvalues -- 0.50281 0.53858 0.54731 0.57714 0.59221 Alpha virt. eigenvalues -- 0.61143 0.65596 0.65871 0.69523 0.70935 Alpha virt. eigenvalues -- 0.73755 0.77615 0.81848 0.83377 0.85746 Alpha virt. eigenvalues -- 0.87202 0.89224 0.91226 0.92279 0.93849 Alpha virt. eigenvalues -- 0.95917 0.98138 0.99272 1.04354 1.06835 Alpha virt. eigenvalues -- 1.09361 1.11979 1.23437 1.28228 1.35130 Alpha virt. eigenvalues -- 1.37194 1.41154 1.42771 1.45264 1.52928 Alpha virt. eigenvalues -- 1.58337 1.66328 1.71122 1.72551 1.74936 Alpha virt. eigenvalues -- 1.76929 1.79775 1.82104 1.86061 1.86628 Alpha virt. eigenvalues -- 1.88967 1.95261 1.98074 1.99000 2.12639 Alpha virt. eigenvalues -- 2.14671 2.17686 2.21697 2.27569 2.29631 Alpha virt. eigenvalues -- 2.31699 2.37213 2.39489 2.44349 2.53777 Alpha virt. eigenvalues -- 2.72956 2.81309 2.81544 2.86069 2.87926 Alpha virt. eigenvalues -- 2.91772 2.94792 3.09445 3.85933 3.93345 Alpha virt. eigenvalues -- 4.09117 4.21614 4.34467 4.39782 4.48894 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.156921 0.403102 -0.068824 0.003624 -0.004080 -0.069246 2 C 0.403102 4.473707 0.471225 -0.032463 -0.022383 0.349722 3 C -0.068824 0.471225 5.448818 0.365550 0.352269 -0.053503 4 H 0.003624 -0.032463 0.365550 0.474695 -0.025179 -0.003132 5 H -0.004080 -0.022383 0.352269 -0.025179 0.506249 0.003319 6 O -0.069246 0.349722 -0.053503 -0.003132 0.003319 8.138896 7 H 0.368505 -0.025100 -0.001674 0.000115 0.002787 0.002877 8 H 0.360761 -0.021748 0.001182 -0.000313 -0.000190 -0.000385 9 H 0.359786 -0.026566 0.002322 -0.000062 0.000279 0.001131 10 C 0.000271 0.001144 0.171233 -0.011118 -0.007582 -0.005997 11 O -0.000083 -0.002498 -0.069225 -0.001794 0.001995 0.000119 12 O -0.000157 -0.007406 -0.085753 -0.003305 0.001862 -0.018228 13 H 0.005726 -0.030709 -0.007090 0.002527 0.000260 0.213452 7 8 9 10 11 12 1 C 0.368505 0.360761 0.359786 0.000271 -0.000083 -0.000157 2 C -0.025100 -0.021748 -0.026566 0.001144 -0.002498 -0.007406 3 C -0.001674 0.001182 0.002322 0.171233 -0.069225 -0.085753 4 H 0.000115 -0.000313 -0.000062 -0.011118 -0.001794 -0.003305 5 H 0.002787 -0.000190 0.000279 -0.007582 0.001995 0.001862 6 O 0.002877 -0.000385 0.001131 -0.005997 0.000119 -0.018228 7 H 0.498044 -0.021623 -0.021952 0.000058 -0.000000 0.000017 8 H -0.021623 0.489769 -0.022851 0.000032 -0.000002 -0.000016 9 H -0.021952 -0.022851 0.503104 -0.000213 0.000026 0.000135 10 C 0.000058 0.000032 -0.000213 4.259056 0.542037 0.432300 11 O -0.000000 -0.000002 0.000026 0.542037 8.056035 -0.052709 12 O 0.000017 -0.000016 0.000135 0.432300 -0.052709 8.189729 13 H -0.000196 -0.000214 0.000044 -0.002672 0.000478 0.059466 13 1 C 0.005726 2 C -0.030709 3 C -0.007090 4 H 0.002527 5 H 0.000260 6 O 0.213452 7 H -0.000196 8 H -0.000214 9 H 0.000044 10 C -0.002672 11 O 0.000478 12 O 0.059466 13 H 0.297987 Mulliken charges: 1 1 C -0.516307 2 C 0.469974 3 C -0.526529 4 H 0.230855 5 H 0.190394 6 O -0.559024 7 H 0.198144 8 H 0.215598 9 H 0.204817 10 C 0.621451 11 O -0.474380 12 O -0.515935 13 H 0.460942 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.102252 2 C 0.469974 3 C -0.105279 6 O -0.098083 10 C 0.621451 11 O -0.474380 12 O -0.515935 APT charges: 1 1 C -0.091543 2 C 1.127100 3 C -0.811387 4 H 0.150692 5 H 0.059023 6 O -0.834865 7 H 0.036277 8 H 0.051765 9 H 0.029450 10 C 2.041805 11 O -1.133179 12 O -1.061872 13 H 0.436734 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.025949 2 C 1.127100 3 C -0.601673 6 O -0.398132 10 C 2.041805 11 O -1.133179 12 O -1.061872 Electronic spatial extent (au): = 799.0586 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.6458 Y= -0.8175 Z= 1.7145 Tot= 5.9567 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.2421 YY= -42.1935 ZZ= -38.2000 XY= 4.5534 XZ= 3.0535 YZ= 0.7231 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.3636 YY= -0.3150 ZZ= 3.6786 XY= 4.5534 XZ= 3.0535 YZ= 0.7231 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -27.3694 YYY= 4.7545 ZZZ= -0.7795 XYY= -6.4315 XXY= 0.0615 XXZ= 2.1556 XZZ= 1.3345 YZZ= 2.2858 YYZ= 2.7668 XYZ= -1.6217 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -633.9826 YYYY= -218.7096 ZZZZ= -93.3289 XXXY= 20.1830 XXXZ= 7.3606 YYYX= 1.1814 YYYZ= 1.5525 ZZZX= 3.3284 ZZZY= 2.1538 XXYY= -165.4332 XXZZ= -119.6678 YYZZ= -55.7907 XXYZ= -0.2201 YYXZ= 1.9137 ZZXY= -2.0364 N-N= 2.976187468320D+02 E-N=-1.488370365130D+03 KE= 3.782664005758D+02 Exact polarizability: 97.921 -5.320 67.367 0.466 -1.771 46.080 Approx polarizability: 124.436 -16.761 93.716 -2.147 -2.232 53.733 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -354.4076 -7.1899 0.0005 0.0010 0.0010 6.4811 Low frequencies --- 19.4688 82.2159 92.7760 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 284.1546149 21.4999268 30.4717280 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 -- -354.4069 82.2090 92.7553 Red. masses -- 6.5395 1.0572 6.5178 Frc consts -- 0.4840 0.0042 0.0330 IR Inten -- 860.0751 0.5212 2.9671 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.08 0.02 0.00 -0.02 -0.20 0.14 0.02 2 6 -0.02 -0.06 0.07 0.00 -0.01 0.02 -0.06 -0.02 -0.01 3 6 -0.36 -0.07 0.28 0.02 -0.01 0.01 -0.03 -0.16 -0.19 4 1 0.26 0.10 -0.11 0.02 -0.01 0.01 0.04 -0.30 -0.13 5 1 -0.23 -0.06 0.27 0.02 -0.01 0.00 -0.04 -0.18 -0.35 6 8 -0.11 0.03 0.03 -0.00 -0.01 0.03 -0.01 0.00 0.16 7 1 -0.01 -0.02 -0.08 -0.26 -0.03 0.42 -0.36 0.12 -0.02 8 1 -0.01 -0.02 -0.14 -0.09 0.46 -0.42 -0.15 0.27 0.07 9 1 0.10 -0.02 -0.09 0.44 -0.35 -0.18 -0.21 0.19 0.03 10 6 0.38 0.14 -0.26 -0.02 -0.00 -0.00 0.10 -0.00 -0.05 11 8 0.01 -0.08 -0.02 -0.01 0.01 -0.02 0.29 0.07 0.28 12 8 0.09 0.03 -0.03 -0.02 0.00 -0.01 -0.09 -0.04 -0.24 13 1 -0.32 0.19 0.32 0.01 -0.01 0.00 0.05 -0.08 0.05 4 5 6 A A A Frequencies -- 129.8939 245.8714 356.8611 Red. masses -- 4.1768 6.0016 8.4584 Frc consts -- 0.0415 0.2138 0.6347 IR Inten -- 6.9330 67.7013 16.0871 Atom AN X Y Z X Y Z X Y Z 1 6 -0.23 -0.00 0.19 0.02 0.10 -0.04 0.08 0.03 0.02 2 6 -0.05 -0.04 -0.06 0.06 -0.05 0.07 -0.04 0.17 0.03 3 6 -0.06 -0.07 -0.07 -0.13 -0.15 0.25 -0.02 0.13 0.06 4 1 0.00 -0.06 -0.10 0.00 -0.12 0.17 0.03 0.21 -0.01 5 1 -0.09 -0.06 -0.05 -0.16 -0.15 0.25 -0.35 0.15 0.32 6 8 0.04 -0.05 -0.20 0.34 -0.07 -0.11 -0.18 0.15 -0.06 7 1 -0.44 -0.03 0.42 -0.06 0.08 -0.20 0.24 0.06 0.07 8 1 -0.15 0.31 0.22 0.03 0.07 0.01 0.01 -0.09 -0.07 9 1 -0.26 -0.22 0.12 0.04 0.27 0.02 0.12 -0.03 -0.00 10 6 0.11 0.04 0.01 -0.07 0.02 -0.02 0.04 -0.26 0.01 11 8 0.08 0.06 -0.08 0.01 0.12 -0.05 0.39 0.02 -0.19 12 8 0.10 0.05 0.22 -0.29 0.01 -0.03 -0.26 -0.26 0.15 13 1 0.07 -0.09 -0.23 0.47 -0.26 -0.23 -0.21 0.20 0.00 7 8 9 A A A Frequencies -- 412.9157 487.6875 547.1626 Red. masses -- 2.5413 2.9002 2.6233 Frc consts -- 0.2553 0.4064 0.4627 IR Inten -- 92.8347 70.8660 21.3217 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.12 0.09 0.10 0.14 0.06 0.02 0.03 0.01 2 6 0.01 0.12 -0.03 0.18 -0.02 0.01 -0.16 0.05 0.27 3 6 -0.11 -0.11 -0.11 0.10 -0.11 -0.01 0.02 -0.07 -0.01 4 1 0.13 -0.36 -0.06 0.32 -0.28 -0.00 0.17 -0.35 0.10 5 1 -0.22 -0.13 -0.39 0.03 -0.13 -0.21 -0.07 -0.10 -0.24 6 8 0.07 0.15 0.00 -0.13 -0.04 -0.14 -0.05 -0.01 -0.11 7 1 0.36 -0.07 0.33 -0.14 0.10 -0.02 0.18 0.05 -0.20 8 1 0.07 -0.25 0.07 0.21 0.34 0.18 -0.21 -0.24 -0.33 9 1 0.01 -0.41 0.01 0.05 0.26 0.11 0.39 0.26 0.04 10 6 -0.01 0.02 -0.06 0.02 0.03 -0.03 -0.04 -0.01 0.01 11 8 -0.04 -0.02 0.05 -0.07 -0.05 0.06 0.02 0.03 -0.01 12 8 -0.05 0.01 0.03 -0.10 0.01 0.04 0.10 0.01 -0.03 13 1 0.11 0.06 -0.02 -0.39 0.32 0.21 0.03 -0.04 -0.35 10 11 12 A A A Frequencies -- 597.7668 684.0248 723.1590 Red. masses -- 3.0049 3.6705 1.5157 Frc consts -- 0.6326 1.0119 0.4670 IR Inten -- 220.1422 347.6275 167.0830 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 0.02 -0.03 -0.01 -0.01 -0.07 -0.02 -0.01 2 6 0.04 0.03 -0.08 -0.02 -0.00 0.03 -0.06 0.02 0.06 3 6 -0.08 -0.10 0.10 0.06 0.03 -0.07 0.05 0.03 -0.05 4 1 -0.47 -0.39 0.43 0.00 0.01 -0.03 0.04 -0.01 -0.02 5 1 -0.21 -0.13 -0.22 0.19 0.02 -0.17 0.00 0.03 0.01 6 8 -0.06 0.02 -0.01 -0.02 0.04 0.03 0.09 -0.01 -0.06 7 1 -0.01 0.01 0.14 0.00 -0.01 -0.09 0.07 -0.00 -0.01 8 1 0.13 0.11 0.15 -0.09 -0.08 -0.10 -0.15 -0.15 -0.13 9 1 -0.13 -0.11 -0.00 0.07 0.06 -0.00 0.04 -0.06 -0.03 10 6 0.02 0.00 0.27 0.31 0.07 0.21 0.06 0.03 0.06 11 8 0.01 0.07 -0.11 -0.08 -0.13 -0.06 -0.01 -0.02 -0.02 12 8 0.09 -0.03 -0.15 -0.17 0.03 -0.02 -0.05 0.00 -0.02 13 1 -0.15 0.13 0.18 0.26 -0.18 -0.75 -0.22 0.14 0.90 13 14 15 A A A Frequencies -- 858.9690 900.5465 996.0086 Red. masses -- 1.9342 1.8454 1.4522 Frc consts -- 0.8408 0.8818 0.8488 IR Inten -- 2.4306 38.6895 111.0473 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.08 0.10 -0.10 -0.06 -0.05 0.05 0.00 0.00 2 6 -0.04 -0.03 -0.02 0.08 0.01 -0.00 -0.04 -0.03 0.00 3 6 -0.09 -0.05 -0.15 0.06 -0.13 0.03 -0.12 0.06 0.00 4 1 -0.08 0.39 -0.42 0.64 0.13 -0.37 0.53 0.10 -0.30 5 1 -0.36 0.02 0.53 -0.11 -0.09 0.47 0.57 0.03 -0.44 6 8 0.00 -0.08 0.01 -0.02 0.11 0.00 0.02 -0.02 -0.00 7 1 0.21 0.10 0.03 -0.09 -0.07 -0.11 -0.08 -0.02 0.02 8 1 0.05 0.03 -0.02 -0.13 -0.10 -0.09 0.13 0.12 0.10 9 1 0.26 0.16 0.11 -0.06 -0.07 -0.06 -0.03 0.06 0.03 10 6 0.01 0.01 0.07 -0.03 -0.00 0.09 -0.01 -0.01 0.07 11 8 -0.02 0.02 -0.01 -0.03 0.06 -0.01 -0.01 0.05 -0.02 12 8 0.01 0.00 -0.02 0.03 -0.03 -0.02 0.01 -0.07 -0.01 13 1 -0.01 -0.07 0.03 -0.03 0.19 -0.12 0.01 -0.07 0.07 16 17 18 A A A Frequencies -- 1031.7241 1062.7562 1083.9992 Red. masses -- 1.3098 1.5355 1.6773 Frc consts -- 0.8215 1.0218 1.1612 IR Inten -- 4.0372 10.0797 32.1134 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.13 -0.01 -0.06 -0.04 0.14 0.07 -0.06 -0.01 2 6 -0.00 -0.00 -0.02 0.09 -0.03 -0.10 -0.08 -0.03 0.07 3 6 0.01 -0.08 0.04 -0.04 -0.00 0.02 0.02 -0.12 -0.03 4 1 -0.13 0.16 -0.05 -0.21 0.07 0.04 -0.51 0.27 -0.04 5 1 0.52 -0.08 0.05 0.25 -0.02 -0.17 0.55 -0.10 0.23 6 8 -0.02 -0.02 -0.01 0.00 0.04 0.00 -0.00 0.13 -0.04 7 1 0.50 0.23 0.30 0.03 -0.04 -0.35 -0.28 -0.12 -0.04 8 1 -0.15 -0.32 -0.04 -0.33 -0.12 -0.38 0.19 0.23 0.12 9 1 -0.05 -0.32 -0.14 0.53 0.30 0.17 -0.09 0.15 0.07 10 6 -0.01 -0.00 -0.01 -0.01 -0.00 -0.01 -0.00 0.00 -0.02 11 8 0.00 -0.00 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 12 8 -0.00 -0.00 0.00 0.00 -0.02 0.00 -0.00 0.00 0.00 13 1 -0.05 0.07 -0.06 -0.04 0.10 0.03 0.01 0.03 0.09 19 20 21 A A A Frequencies -- 1244.4108 1309.6932 1417.1779 Red. masses -- 3.7766 2.1504 1.2151 Frc consts -- 3.4457 2.1733 1.4379 IR Inten -- 317.7808 189.7710 12.1735 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.00 0.05 -0.02 -0.04 -0.03 -0.10 -0.04 -0.06 2 6 -0.12 0.03 -0.15 0.10 0.11 0.10 -0.01 -0.04 0.01 3 6 -0.00 -0.06 0.10 -0.10 -0.01 -0.03 -0.01 0.01 -0.01 4 1 0.54 -0.16 -0.05 -0.16 0.31 -0.21 0.01 -0.04 0.02 5 1 0.17 -0.06 0.17 0.08 -0.01 -0.19 -0.03 0.01 0.00 6 8 -0.04 0.03 -0.01 0.05 -0.09 0.02 0.02 0.02 0.00 7 1 0.09 0.01 -0.03 -0.20 -0.08 -0.06 0.38 0.05 0.14 8 1 0.02 0.14 -0.03 -0.03 -0.04 -0.04 0.28 0.22 0.53 9 1 0.12 0.16 0.09 -0.13 -0.05 -0.02 0.57 0.17 -0.05 10 6 -0.10 -0.08 0.07 -0.07 -0.03 0.04 -0.01 0.00 0.01 11 8 0.12 -0.20 -0.04 0.07 -0.09 -0.02 0.01 -0.01 -0.00 12 8 -0.01 0.27 -0.03 -0.01 0.11 -0.01 -0.00 0.01 -0.00 13 1 0.17 -0.48 0.28 -0.26 0.71 -0.24 -0.06 0.19 -0.07 22 23 24 A A A Frequencies -- 1457.3269 1479.8290 1498.0774 Red. masses -- 1.3757 1.1711 1.3695 Frc consts -- 1.7215 1.5110 1.8108 IR Inten -- 187.9774 45.8309 6.0756 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.07 0.01 0.04 0.00 -0.03 -0.03 -0.06 -0.05 2 6 -0.04 0.12 -0.04 -0.04 -0.08 -0.04 0.04 0.12 0.00 3 6 -0.00 -0.01 -0.01 -0.01 0.03 -0.01 0.03 -0.05 0.05 4 1 0.07 -0.27 0.13 0.10 -0.24 0.11 -0.10 0.40 -0.17 5 1 0.26 0.01 0.32 0.04 0.04 0.17 -0.14 -0.08 -0.30 6 8 0.01 -0.07 0.02 0.03 0.02 0.01 -0.03 -0.03 -0.01 7 1 0.41 0.01 -0.05 -0.20 -0.01 0.57 0.05 -0.02 0.48 8 1 -0.03 0.53 -0.26 -0.10 -0.33 -0.12 -0.04 -0.03 -0.06 9 1 -0.27 0.21 0.12 -0.06 0.46 0.14 -0.02 0.49 0.12 10 6 0.03 0.02 -0.02 -0.01 0.01 0.00 0.02 -0.00 -0.01 11 8 -0.02 0.02 0.01 0.01 -0.01 -0.00 -0.02 0.02 0.01 12 8 -0.00 -0.03 0.01 -0.00 0.00 0.00 0.00 -0.01 0.00 13 1 -0.07 0.17 -0.09 -0.12 0.35 -0.11 0.11 -0.36 0.13 25 26 27 A A A Frequencies -- 1506.8529 1602.2209 1992.8909 Red. masses -- 1.4388 2.6235 11.6727 Frc consts -- 1.9248 3.9681 27.3142 IR Inten -- 19.2066 354.8218 663.7375 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.01 -0.05 -0.02 -0.04 -0.00 -0.00 -0.00 2 6 0.02 0.17 -0.02 0.24 -0.08 0.15 0.01 0.03 -0.00 3 6 -0.03 -0.01 -0.03 -0.14 0.08 -0.12 0.01 -0.02 0.00 4 1 0.01 -0.27 0.12 -0.06 -0.34 0.10 0.03 0.03 -0.02 5 1 0.33 0.02 0.37 0.22 0.13 0.32 -0.07 -0.00 0.04 6 8 -0.02 -0.06 0.01 -0.05 0.05 -0.03 -0.01 -0.00 0.00 7 1 -0.44 -0.08 -0.02 0.25 0.04 0.21 -0.01 -0.00 0.00 8 1 0.08 -0.37 0.30 -0.10 0.07 -0.17 -0.01 -0.01 -0.00 9 1 0.38 -0.05 -0.07 -0.23 0.12 0.02 0.00 0.01 0.00 10 6 0.02 0.00 -0.02 -0.04 -0.03 0.02 -0.30 0.77 0.06 11 8 -0.01 0.02 0.01 0.02 -0.02 -0.01 0.20 -0.29 -0.07 12 8 0.00 -0.02 0.00 0.00 0.04 -0.01 0.01 -0.28 0.03 13 1 0.05 -0.18 0.05 0.18 -0.53 0.17 0.05 -0.30 -0.05 28 29 30 A A A Frequencies -- 3060.4978 3120.7420 3152.1070 Red. masses -- 1.0409 1.0967 1.0617 Frc consts -- 5.7444 6.2929 6.2153 IR Inten -- 0.7082 4.0577 5.0458 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.00 -0.01 0.04 -0.01 -0.08 0.00 -0.00 0.00 2 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 3 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.03 0.00 -0.06 4 1 0.00 0.00 0.01 0.01 0.01 0.01 0.30 0.44 0.71 5 1 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.00 -0.46 0.03 6 8 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 7 1 -0.07 0.35 -0.01 -0.03 0.19 -0.02 -0.00 0.02 0.00 8 1 0.66 -0.15 -0.37 -0.52 0.12 0.27 -0.00 -0.00 0.00 9 1 0.04 -0.16 0.50 0.09 -0.24 0.73 -0.00 0.01 -0.03 10 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 11 8 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 12 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 13 1 0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 31 32 33 A A A Frequencies -- 3180.0615 3251.5357 3368.5933 Red. masses -- 1.1024 1.1105 1.0661 Frc consts -- 6.5686 6.9175 7.1277 IR Inten -- 6.5356 3.2687 210.8062 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.09 0.02 0.00 -0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 3 6 0.00 0.00 0.00 -0.01 -0.09 -0.02 -0.00 0.00 0.00 4 1 -0.01 -0.02 -0.03 0.15 0.21 0.36 0.01 0.00 -0.00 5 1 -0.00 -0.02 0.00 -0.00 0.89 -0.08 -0.00 0.00 -0.00 6 8 0.00 0.00 0.00 0.00 0.00 -0.00 -0.06 -0.02 -0.01 7 1 -0.16 0.90 -0.03 -0.01 0.04 -0.00 0.00 0.01 0.00 8 1 -0.14 0.02 0.08 -0.00 0.00 0.00 -0.01 0.00 0.00 9 1 -0.03 0.10 -0.34 -0.00 0.00 -0.01 -0.00 0.00 -0.01 10 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 -0.00 11 8 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 12 8 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 13 1 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.87 0.43 0.21 ------------------- - 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 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 8 and mass 15.99491 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 1 and mass 1.00783 Molecular mass: 102.03169 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 384.146550 975.933250 1202.431974 X 0.999054 0.038596 0.020018 Y -0.038650 0.999250 0.002329 Z -0.019913 -0.003100 0.999797 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22547 0.08875 0.07203 Rotational constants (GHZ): 4.69805 1.84925 1.50091 1 imaginary frequencies ignored. Zero-point vibrational energy 256816.3 (Joules/Mol) 61.38056 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 118.28 133.45 186.89 353.75 513.44 (Kelvin) 594.09 701.67 787.24 860.05 984.16 1040.46 1235.86 1295.69 1433.03 1484.42 1529.07 1559.63 1790.43 1884.36 2039.00 2096.77 2129.14 2155.40 2168.03 2305.24 2867.33 4403.37 4490.05 4535.18 4575.40 4678.23 4846.65 Zero-point correction= 0.097816 (Hartree/Particle) Thermal correction to Energy= 0.105096 Thermal correction to Enthalpy= 0.106041 Thermal correction to Gibbs Free Energy= 0.065828 Sum of electronic and zero-point Energies= -381.596930 Sum of electronic and thermal Energies= -381.589650 Sum of electronic and thermal Enthalpies= -381.588705 Sum of electronic and thermal Free Energies= -381.628917 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 65.949 24.871 84.633 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.778 Rotational 0.889 2.981 27.602 Vibrational 64.171 18.910 17.254 Vibration 1 0.600 1.961 3.837 Vibration 2 0.602 1.954 3.601 Vibration 3 0.612 1.923 2.948 Vibration 4 0.660 1.770 1.760 Vibration 5 0.732 1.561 1.136 Vibration 6 0.777 1.442 0.916 Vibration 7 0.844 1.277 0.690 Vibration 8 0.902 1.146 0.550 Vibration 9 0.956 1.037 0.454 Q Log10(Q) Ln(Q) Total Bot 0.526087D-30 -30.278943 -69.719842 Total V=0 0.516803D+15 14.713325 33.878682 Vib (Bot) 0.540339D-43 -43.267333 -99.626717 Vib (Bot) 1 0.250425D+01 0.398678 0.917989 Vib (Bot) 2 0.221556D+01 0.345483 0.795504 Vib (Bot) 3 0.156952D+01 0.195766 0.450768 Vib (Bot) 4 0.795337D+00 -0.099449 -0.228990 Vib (Bot) 5 0.514689D+00 -0.288456 -0.664193 Vib (Bot) 6 0.427533D+00 -0.369030 -0.849723 Vib (Bot) 7 0.340669D+00 -0.467668 -1.076844 Vib (Bot) 8 0.287592D+00 -0.541224 -1.246214 Vib (Bot) 9 0.250369D+00 -0.601419 -1.384819 Vib (V=0) 0.530803D+02 1.724934 3.971807 Vib (V=0) 1 0.305368D+01 0.484823 1.116347 Vib (V=0) 2 0.277128D+01 0.442680 1.019308 Vib (V=0) 3 0.214723D+01 0.331879 0.764181 Vib (V=0) 4 0.143945D+01 0.158196 0.364259 Vib (V=0) 5 0.121757D+01 0.085493 0.196856 Vib (V=0) 6 0.115786D+01 0.063657 0.146577 Vib (V=0) 7 0.110503D+01 0.043372 0.099868 Vib (V=0) 8 0.107681D+01 0.032139 0.074002 Vib (V=0) 9 0.105918D+01 0.024971 0.057497 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.405095D+08 7.607557 17.517046 Rotational 0.240345D+06 5.380834 12.389829 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000018 -0.000002192 -0.000001271 2 6 0.000000228 -0.000002136 0.000001514 3 6 0.000001833 0.000003369 0.000000689 4 1 0.000001677 0.000003367 0.000000961 5 1 0.000000810 0.000004506 0.000000711 6 8 0.000001618 -0.000004746 -0.000001867 7 1 0.000003223 0.000000233 0.000001598 8 1 0.000005992 -0.000003424 -0.000000177 9 1 0.000000940 -0.000004608 -0.000001057 10 6 -0.000003482 0.000001925 -0.000001031 11 8 -0.000006732 0.000006143 0.000000004 12 8 -0.000006256 0.000000684 -0.000000011 13 1 0.000000168 -0.000003121 -0.000000062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006732 RMS 0.000002895 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000002537 RMS 0.000000663 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01673 0.00048 0.00364 0.00576 0.01443 Eigenvalues --- 0.01519 0.02552 0.03166 0.04147 0.05337 Eigenvalues --- 0.05519 0.05695 0.05786 0.06517 0.08146 Eigenvalues --- 0.12754 0.14034 0.14531 0.14940 0.18266 Eigenvalues --- 0.19967 0.22672 0.31925 0.33855 0.34646 Eigenvalues --- 0.35568 0.35610 0.36911 0.39622 0.42333 Eigenvalues --- 0.49609 0.68800 0.88797 Eigenvectors required to have negative eigenvalues: R9 R13 D10 D7 A19 1 -0.72695 -0.29531 0.28873 0.26890 -0.25973 A14 A17 A18 A10 R5 1 0.16607 0.13976 0.12068 -0.10536 0.10389 Angle between quadratic step and forces= 80.62 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00004430 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81683 0.00000 0.00000 0.00001 0.00001 2.81684 R2 2.06090 0.00000 0.00000 0.00000 0.00000 2.06090 R3 2.07436 0.00000 0.00000 -0.00000 -0.00000 2.07436 R4 2.06910 -0.00000 0.00000 0.00000 0.00000 2.06910 R5 2.64295 0.00000 0.00000 0.00000 0.00000 2.64295 R6 2.49174 -0.00000 0.00000 -0.00000 -0.00000 2.49174 R7 2.05807 -0.00000 0.00000 0.00000 0.00000 2.05807 R8 2.04894 0.00000 0.00000 0.00000 0.00000 2.04894 R9 3.61390 0.00000 0.00000 0.00000 0.00000 3.61391 R10 1.87696 0.00000 0.00000 0.00000 0.00000 1.87696 R11 2.27721 0.00000 0.00000 0.00000 0.00000 2.27721 R12 2.31269 0.00000 0.00000 0.00000 0.00000 2.31269 R13 3.48352 0.00000 0.00000 0.00000 0.00000 3.48352 A1 1.94403 -0.00000 0.00000 -0.00002 -0.00002 1.94401 A2 1.89828 0.00000 0.00000 0.00001 0.00001 1.89829 A3 1.92808 0.00000 0.00000 0.00000 0.00000 1.92809 A4 1.89441 0.00000 0.00000 0.00000 0.00000 1.89442 A5 1.92544 0.00000 0.00000 -0.00000 -0.00000 1.92543 A6 1.87162 -0.00000 0.00000 0.00000 0.00000 1.87162 A7 2.18122 -0.00000 0.00000 -0.00001 -0.00001 2.18121 A8 1.99704 0.00000 0.00000 0.00001 0.00001 1.99704 A9 2.10290 0.00000 0.00000 0.00000 0.00000 2.10290 A10 2.03963 -0.00000 0.00000 -0.00000 -0.00000 2.03963 A11 2.03671 -0.00000 0.00000 -0.00001 -0.00001 2.03671 A12 1.81236 0.00000 0.00000 0.00000 0.00000 1.81236 A13 1.99847 0.00000 0.00000 -0.00000 -0.00000 1.99847 A14 1.59055 0.00000 0.00000 0.00000 0.00000 1.59055 A15 1.91284 0.00000 0.00000 0.00001 0.00001 1.91285 A16 1.87670 -0.00000 0.00000 -0.00000 -0.00000 1.87670 A17 1.91296 0.00000 0.00000 0.00000 0.00000 1.91296 A18 1.87756 0.00000 0.00000 0.00000 0.00000 1.87757 A19 2.49012 -0.00000 0.00000 -0.00001 -0.00001 2.49011 A20 1.85029 -0.00000 0.00000 -0.00000 -0.00000 1.85029 A21 2.35731 0.00000 0.00000 0.00000 0.00000 2.35731 D1 -0.09107 0.00000 0.00000 0.00011 0.00011 -0.09096 D2 2.98197 0.00000 0.00000 0.00009 0.00009 2.98207 D3 1.99608 -0.00000 0.00000 0.00012 0.00012 1.99619 D4 -1.21407 -0.00000 0.00000 0.00010 0.00010 -1.21397 D5 -2.23736 0.00000 0.00000 0.00013 0.00013 -2.23723 D6 0.83568 0.00000 0.00000 0.00011 0.00011 0.83579 D7 -2.52423 -0.00000 0.00000 -0.00001 -0.00001 -2.52425 D8 -0.06659 -0.00000 0.00000 -0.00003 -0.00003 -0.06661 D9 2.04003 -0.00000 0.00000 -0.00002 -0.00002 2.04001 D10 0.68980 0.00000 0.00000 0.00001 0.00001 0.68980 D11 -3.13574 -0.00000 0.00000 -0.00001 -0.00001 -3.13575 D12 -1.02913 0.00000 0.00000 0.00000 0.00000 -1.02912 D13 -2.78800 0.00000 0.00000 0.00002 0.00002 -2.78798 D14 0.28841 -0.00000 0.00000 -0.00000 -0.00000 0.28841 D15 -2.27089 -0.00000 0.00000 -0.00001 -0.00001 -2.27090 D16 0.92932 -0.00000 0.00000 -0.00001 -0.00001 0.92931 D17 1.95185 0.00000 0.00000 -0.00001 -0.00001 1.95184 D18 -1.13112 -0.00000 0.00000 -0.00001 -0.00001 -1.13114 D19 -0.08278 -0.00000 0.00000 -0.00001 -0.00001 -0.08279 D20 3.11743 -0.00000 0.00000 -0.00001 -0.00001 3.11742 D21 0.75468 0.00000 0.00000 0.00000 0.00000 0.75468 D22 -0.27285 -0.00000 0.00000 0.00001 0.00001 -0.27284 D23 2.95988 -0.00000 0.00000 0.00001 0.00001 2.95989 D24 -0.70715 -0.00000 0.00000 -0.00001 -0.00001 -0.70716 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000161 0.001800 YES RMS Displacement 0.000044 0.001200 YES Predicted change in Energy=-1.135573D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4906 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0906 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0977 -DE/DX = 0.0 ! ! R4 R(1,9) 1.0949 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3986 -DE/DX = 0.0 ! ! R6 R(2,6) 1.3186 -DE/DX = 0.0 ! ! R7 R(3,4) 1.0891 -DE/DX = 0.0 ! ! R8 R(3,5) 1.0843 -DE/DX = 0.0 ! ! R9 R(3,10) 1.9124 -DE/DX = 0.0 ! ! R10 R(6,13) 0.9932 -DE/DX = 0.0 ! ! R11 R(10,11) 1.205 -DE/DX = 0.0 ! ! R12 R(10,12) 1.2238 -DE/DX = 0.0 ! ! R13 R(12,13) 1.8434 -DE/DX = 0.0 ! ! A1 A(2,1,7) 111.3848 -DE/DX = 0.0 ! ! A2 A(2,1,8) 108.7635 -DE/DX = 0.0 ! ! A3 A(2,1,9) 110.4711 -DE/DX = 0.0 ! ! A4 A(7,1,8) 108.5419 -DE/DX = 0.0 ! ! A5 A(7,1,9) 110.3193 -DE/DX = 0.0 ! ! A6 A(8,1,9) 107.2358 -DE/DX = 0.0 ! ! A7 A(1,2,3) 124.9744 -DE/DX = 0.0 ! ! A8 A(1,2,6) 114.4217 -DE/DX = 0.0 ! ! A9 A(3,2,6) 120.4873 -DE/DX = 0.0 ! ! A10 A(2,3,4) 116.8623 -DE/DX = 0.0 ! ! A11 A(2,3,5) 116.695 -DE/DX = 0.0 ! ! A12 A(2,3,10) 103.8404 -DE/DX = 0.0 ! ! A13 A(4,3,5) 114.5042 -DE/DX = 0.0 ! ! A14 A(4,3,10) 91.1317 -DE/DX = 0.0 ! ! A15 A(5,3,10) 109.5977 -DE/DX = 0.0 ! ! A16 A(2,6,13) 107.5271 -DE/DX = 0.0 ! ! A17 A(3,10,11) 109.6043 -DE/DX = 0.0 ! ! A18 A(3,10,12) 107.5766 -DE/DX = 0.0 ! ! A19 A(11,10,12) 142.6732 -DE/DX = 0.0 ! ! A20 A(10,12,13) 106.0137 -DE/DX = 0.0 ! ! A21 A(6,13,12) 135.0638 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) -5.2179 -DE/DX = 0.0 ! ! D2 D(7,1,2,6) 170.8544 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 114.3667 -DE/DX = 0.0 ! ! D4 D(8,1,2,6) -69.561 -DE/DX = 0.0 ! ! D5 D(9,1,2,3) -128.1914 -DE/DX = 0.0 ! ! D6 D(9,1,2,6) 47.881 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -144.6279 -DE/DX = 0.0 ! ! D8 D(1,2,3,5) -3.8151 -DE/DX = 0.0 ! ! D9 D(1,2,3,10) 116.8849 -DE/DX = 0.0 ! ! D10 D(6,2,3,4) 39.5225 -DE/DX = 0.0 ! ! D11 D(6,2,3,5) -179.6647 -DE/DX = 0.0 ! ! D12 D(6,2,3,10) -58.9647 -DE/DX = 0.0 ! ! D13 D(1,2,6,13) -159.7406 -DE/DX = 0.0 ! ! D14 D(3,2,6,13) 16.5249 -DE/DX = 0.0 ! ! D15 D(2,3,10,11) -130.1122 -DE/DX = 0.0 ! ! D16 D(2,3,10,12) 53.2462 -DE/DX = 0.0 ! ! D17 D(4,3,10,11) 111.8329 -DE/DX = 0.0 ! ! D18 D(4,3,10,12) -64.8087 -DE/DX = 0.0 ! ! D19 D(5,3,10,11) -4.743 -DE/DX = 0.0 ! ! D20 D(5,3,10,12) 178.6154 -DE/DX = 0.0 ! ! D21 D(2,6,13,12) 43.2398 -DE/DX = 0.0 ! ! D22 D(3,10,12,13) -15.6332 -DE/DX = 0.0 ! ! D23 D(11,10,12,13) 169.5886 -DE/DX = 0.0 ! ! D24 D(10,12,13,6) -40.5165 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.234355D+01 0.595671D+01 0.198695D+02 x -0.320777D+00 -0.815334D+00 -0.271966D+01 y -0.182097D+01 -0.462844D+01 -0.154388D+02 z -0.143993D+01 -0.365995D+01 -0.122083D+02 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.704558D+02 0.104405D+02 0.116166D+02 aniso 0.461737D+02 0.684224D+01 0.761302D+01 xx 0.732604D+02 0.108561D+02 0.120790D+02 yx 0.154977D+02 0.229652D+01 0.255522D+01 yy 0.645026D+02 0.955830D+01 0.106350D+02 zx 0.699114D+01 0.103598D+01 0.115268D+01 zy 0.198748D+02 0.294514D+01 0.327691D+01 zz 0.736043D+02 0.109070D+02 0.121357D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.01228482 0.01117505 0.11407134 6 -0.27270600 2.17355771 -1.66846288 6 1.69650575 3.26636534 -3.05163417 1 1.60594206 5.30063947 -3.35025142 1 3.58067122 2.54207114 -2.70023198 8 -2.62186143 2.93829764 -1.99315919 1 1.93144387 -0.73932830 0.08430200 1 -0.40850478 0.67033655 2.03537670 1 -1.34960491 -1.48059437 -0.33432618 6 0.78257792 2.64829858 -6.49300271 8 2.55258460 1.74196306 -7.60264899 8 -1.36773272 3.44304455 -6.79807681 1 -2.68664638 3.89630942 -3.60591456 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.234355D+01 0.595671D+01 0.198695D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.234355D+01 0.595671D+01 0.198695D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.704558D+02 0.104405D+02 0.116166D+02 aniso 0.461737D+02 0.684224D+01 0.761302D+01 xx 0.696774D+02 0.103251D+02 0.114883D+02 yx -0.406260D+01 -0.602016D+00 -0.669833D+00 yy 0.501377D+02 0.742964D+01 0.826659D+01 zx -0.133782D+02 -0.198245D+01 -0.220577D+01 zy -0.927067D+01 -0.137377D+01 -0.152853D+01 zz 0.915522D+02 0.135666D+02 0.150949D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\Freq\RB3LYP\6-31G(d)\C4H6O3\BESSELMAN\18-Jan-2021 \0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Fr eq\\C4H6O3 acetoacetic acid in water decarboxylation TS\\0,1\C,-0.0014 474284,-0.051033876,-0.0333839344\C,0.0539873882,-0.0245155134,1.45595 25479\C,1.2222385651,0.1135388968,2.2123793752\H,1.2674168365,-0.43443 37982,3.1524784828\H,2.1570228716,0.1433105479,1.6638377539\O,-1.12452 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WE STILL HAVE JUDGEMENT HERE, THAT WE TEACH BUT BLOODY INSTRUCTIONS, WHICH, BEING TAUGHT, RETURN TO PLAGUE THE INVENTOR. MACBETH ACT I, SCENE VII Job cpu time: 0 days 0 hours 10 minutes 41.0 seconds. Elapsed time: 0 days 0 hours 0 minutes 54.0 seconds. File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 16 at Mon Jan 18 15:13:50 2021.