Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/350784/Gau-14524.inp" -scrdir="/scratch/webmo-13362/350784/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 14525. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 21-Mar-2019 ****************************************** ------------------------------------------------------------------- #N MP2/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Connectivity ------------------------------------------------------------------- 1/14=-1,18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=9,16=1,25=1,30=1,70=2201,71=1,72=1/1,2,3; 4//1; 5/5=2,38=5,53=1/2; 8/6=4,10=2/1; 9/15=2,16=-3/6; 10/5=1/2; 6/7=2,8=2,9=2,10=2/1; 7/12=2/1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=9,16=1,25=1,30=1,70=2205,71=1,72=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=1/2; 8/6=4,10=2/1; 9/15=2,16=-3/6; 10/5=1/2; 7/12=2/1,2,3,16; 1/14=-1,18=20,19=15/3(-8); 2/9=110/2; 6/7=2,8=2,9=2,10=2/1; 99//99; ---------------------- 2,​4-​Pentanedione ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 H 5 B5 4 A4 3 D3 0 H 5 B6 4 A5 3 D4 0 H 5 B7 4 A6 3 D5 0 O 4 B8 3 A7 2 D6 0 H 3 B9 2 A8 1 D7 0 H 3 B10 2 A9 1 D8 0 O 2 B11 1 A10 3 D9 0 H 1 B12 2 A11 3 D10 0 H 1 B13 2 A12 3 D11 0 H 1 B14 2 A13 3 D12 0 Variables: B1 1.51654 B2 1.52153 B3 1.52433 B4 1.51741 B5 1.11389 B6 1.11343 B7 1.11279 B8 1.21094 B9 1.11457 B10 1.11403 B11 1.20992 B12 1.11392 B13 1.1135 B14 1.1135 A1 116.88075 A2 114.22697 A3 117.75837 A4 110.98807 A5 109.95205 A6 110.83834 A7 120.70067 A8 108.05532 A9 108.84453 A10 121.73071 A11 111.11804 A12 110.02693 A13 110.08069 D1 -175.41133 D2 -74.58278 D3 -179.49582 D4 -59.91046 D5 60.42309 D6 107.53062 D7 -53.92193 D8 62.89371 D9 179.62536 D10 -178.57152 D11 -58.65075 D12 61.47968 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5165 estimate D2E/DX2 ! ! R2 R(1,13) 1.1139 estimate D2E/DX2 ! ! R3 R(1,14) 1.1135 estimate D2E/DX2 ! ! R4 R(1,15) 1.1135 estimate D2E/DX2 ! ! R5 R(2,3) 1.5215 estimate D2E/DX2 ! ! R6 R(2,12) 1.2099 estimate D2E/DX2 ! ! R7 R(3,4) 1.5243 estimate D2E/DX2 ! ! R8 R(3,10) 1.1146 estimate D2E/DX2 ! ! R9 R(3,11) 1.114 estimate D2E/DX2 ! ! R10 R(4,5) 1.5174 estimate D2E/DX2 ! ! R11 R(4,9) 1.2109 estimate D2E/DX2 ! ! R12 R(5,6) 1.1139 estimate D2E/DX2 ! ! R13 R(5,7) 1.1134 estimate D2E/DX2 ! ! R14 R(5,8) 1.1128 estimate D2E/DX2 ! ! A1 A(2,1,13) 111.118 estimate D2E/DX2 ! ! A2 A(2,1,14) 110.0269 estimate D2E/DX2 ! ! A3 A(2,1,15) 110.0807 estimate D2E/DX2 ! ! A4 A(13,1,14) 108.2872 estimate D2E/DX2 ! ! A5 A(13,1,15) 108.2814 estimate D2E/DX2 ! ! A6 A(14,1,15) 108.9877 estimate D2E/DX2 ! ! A7 A(1,2,3) 116.8807 estimate D2E/DX2 ! ! A8 A(1,2,12) 121.7307 estimate D2E/DX2 ! ! A9 A(3,2,12) 121.3875 estimate D2E/DX2 ! ! A10 A(2,3,4) 114.227 estimate D2E/DX2 ! ! A11 A(2,3,10) 108.0553 estimate D2E/DX2 ! ! A12 A(2,3,11) 108.8445 estimate D2E/DX2 ! ! A13 A(4,3,10) 109.0079 estimate D2E/DX2 ! ! A14 A(4,3,11) 108.7172 estimate D2E/DX2 ! ! A15 A(10,3,11) 107.8067 estimate D2E/DX2 ! ! A16 A(3,4,5) 117.7584 estimate D2E/DX2 ! ! A17 A(3,4,9) 120.7007 estimate D2E/DX2 ! ! A18 A(5,4,9) 121.5062 estimate D2E/DX2 ! ! A19 A(4,5,6) 110.9881 estimate D2E/DX2 ! ! A20 A(4,5,7) 109.952 estimate D2E/DX2 ! ! A21 A(4,5,8) 110.8383 estimate D2E/DX2 ! ! A22 A(6,5,7) 108.124 estimate D2E/DX2 ! ! A23 A(6,5,8) 108.056 estimate D2E/DX2 ! ! A24 A(7,5,8) 108.8009 estimate D2E/DX2 ! ! D1 D(13,1,2,3) -178.5715 estimate D2E/DX2 ! ! D2 D(13,1,2,12) 1.0538 estimate D2E/DX2 ! ! D3 D(14,1,2,3) -58.6507 estimate D2E/DX2 ! ! D4 D(14,1,2,12) 120.9746 estimate D2E/DX2 ! ! D5 D(15,1,2,3) 61.4797 estimate D2E/DX2 ! ! D6 D(15,1,2,12) -118.895 estimate D2E/DX2 ! ! D7 D(1,2,3,4) -175.4113 estimate D2E/DX2 ! ! D8 D(1,2,3,10) -53.9219 estimate D2E/DX2 ! ! D9 D(1,2,3,11) 62.8937 estimate D2E/DX2 ! ! D10 D(12,2,3,4) 4.9619 estimate D2E/DX2 ! ! D11 D(12,2,3,10) 126.4513 estimate D2E/DX2 ! ! D12 D(12,2,3,11) -116.733 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -74.5828 estimate D2E/DX2 ! ! D14 D(2,3,4,9) 107.5306 estimate D2E/DX2 ! ! D15 D(10,3,4,5) 164.4545 estimate D2E/DX2 ! ! D16 D(10,3,4,9) -13.4321 estimate D2E/DX2 ! ! D17 D(11,3,4,5) 47.1822 estimate D2E/DX2 ! ! D18 D(11,3,4,9) -130.7044 estimate D2E/DX2 ! ! D19 D(3,4,5,6) -179.4958 estimate D2E/DX2 ! ! D20 D(3,4,5,7) -59.9105 estimate D2E/DX2 ! ! D21 D(3,4,5,8) 60.4231 estimate D2E/DX2 ! ! D22 D(9,4,5,6) -1.6272 estimate D2E/DX2 ! ! D23 D(9,4,5,7) 117.9581 estimate D2E/DX2 ! ! D24 D(9,4,5,8) -121.7083 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 72 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.516542 3 6 0 1.357127 0.000000 2.204479 4 6 0 1.288564 -0.111209 3.723205 5 6 0 0.853575 1.115828 4.502751 6 1 0 0.851969 0.912827 5.597983 7 1 0 1.554980 1.958270 4.307664 8 1 0 -0.173041 1.428420 4.208404 9 8 0 1.609780 -1.135703 4.283222 10 1 0 1.947395 -0.856455 1.804058 11 1 0 1.895283 0.938515 1.938687 12 8 0 -1.029052 0.006729 2.152874 13 1 0 -1.038787 0.025904 -0.401335 14 1 0 0.544273 0.893441 -0.381332 15 1 0 0.499344 -0.918900 -0.382313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516542 0.000000 3 C 2.588730 1.521529 0.000000 4 C 3.941449 2.557758 1.524335 0.000000 5 C 4.716824 3.300167 2.603976 1.517408 0.000000 6 H 5.735548 4.268168 3.550254 2.180380 1.113887 7 H 4.980839 3.747419 2.880513 2.166867 1.113435 8 H 4.447583 3.052286 2.897847 2.177651 1.112787 9 O 4.714574 3.396429 2.382190 1.210945 2.385252 10 H 2.789353 2.146749 1.114571 2.161614 3.516999 11 H 2.869044 2.156644 1.114032 2.157437 2.773269 12 O 2.386181 1.209922 2.386747 2.801999 3.208786 13 H 1.113921 2.181285 3.539964 4.737847 5.368336 14 H 1.113501 2.167117 2.854012 4.290747 4.898916 15 H 1.113501 2.167803 2.876050 4.257994 5.303720 6 7 8 9 10 6 H 0.000000 7 H 1.803358 0.000000 8 H 1.802057 1.810152 0.000000 9 O 2.549382 3.094555 3.123904 0.000000 10 H 4.327145 3.787442 3.936723 2.517582 0.000000 11 H 3.805208 2.601492 3.109596 3.143364 1.800766 12 O 4.028403 3.889584 2.641811 3.578683 3.118654 13 H 6.352433 5.712823 4.895535 5.505390 3.815705 14 H 5.987257 4.913458 4.676154 5.197191 3.131584 15 H 6.264463 5.602532 5.199682 4.800759 2.623160 11 12 13 14 15 11 H 0.000000 12 O 3.076661 0.000000 13 H 3.862296 2.554300 0.000000 14 H 2.685097 3.111882 1.805298 0.000000 15 H 3.284155 3.101605 1.805232 1.812898 0.000000 Stoichiometry C5H8O2 Framework group C1[X(C5H8O2)] Deg. of freedom 39 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 2.629754 -0.279051 0.246212 2 6 0 1.212475 0.128732 -0.107247 3 6 0 0.087223 -0.687045 0.511920 4 6 0 -1.305791 -0.297023 0.031304 5 6 0 -1.901089 0.993649 0.562635 6 1 0 -2.920526 1.163547 0.147150 7 1 0 -1.982739 0.945964 1.672047 8 1 0 -1.266580 1.865225 0.286866 9 8 0 -1.925468 -1.018103 -0.718650 10 1 0 0.266567 -1.760658 0.272214 11 1 0 0.127998 -0.573832 1.619434 12 8 0 0.983417 1.062836 -0.841342 13 1 0 3.373569 0.395094 -0.236578 14 1 0 2.777117 -0.229345 1.348799 15 1 0 2.825578 -1.319439 -0.098939 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0707187 1.5991829 1.4592294 Standard basis: 6-31G(d) (6D, 7F) There are 121 symmetry adapted cartesian basis functions of A symmetry. There are 121 symmetry adapted basis functions of A symmetry. 121 basis functions, 228 primitive gaussians, 121 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 292.8477511911 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 15. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 2.629754 -0.279051 0.246212 2 C 2 1.9255 1.100 1.212475 0.128732 -0.107247 3 C 3 1.9255 1.100 0.087223 -0.687045 0.511920 4 C 4 1.9255 1.100 -1.305791 -0.297023 0.031304 5 C 5 1.9255 1.100 -1.901089 0.993649 0.562635 6 H 6 1.4430 1.100 -2.920526 1.163547 0.147150 7 H 7 1.4430 1.100 -1.982739 0.945964 1.672047 8 H 8 1.4430 1.100 -1.266580 1.865225 0.286866 9 O 9 1.7500 1.100 -1.925468 -1.018103 -0.718650 10 H 10 1.4430 1.100 0.266567 -1.760658 0.272214 11 H 11 1.4430 1.100 0.127998 -0.573832 1.619434 12 O 12 1.7500 1.100 0.983417 1.062836 -0.841342 13 H 13 1.4430 1.100 3.373569 0.395094 -0.236578 14 H 14 1.4430 1.100 2.777117 -0.229345 1.348799 15 H 15 1.4430 1.100 2.825578 -1.319439 -0.098939 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 121 RedAO= T EigKep= 3.46D-03 NBF= 121 NBsUse= 121 1.00D-06 EigRej= -1.00D+00 NBFU= 121 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=32124397. 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=2 IEnd= 3307592. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 414. Iteration 1 A*A^-1 deviation from orthogonality is 4.61D-15 for 1097 798. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 485. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-11 for 1177 1155. Error on total polarization charges = 0.00581 SCF Done: E(RHF) = -343.734719975 A.U. after 13 cycles NFock= 13 Conv=0.84D-08 -V/T= 2.0029 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 8 121 NBasis= 121 NAE= 27 NBE= 27 NFC= 7 NFV= 0 NROrb= 114 NOA= 20 NOB= 20 NVA= 94 NVB= 94 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 8 to 27 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.4053663839D-01 E2= -0.1270088173D+00 alpha-beta T2 = 0.2348404982D+00 E2= -0.7339225544D+00 beta-beta T2 = 0.4053663839D-01 E2= -0.1270088173D+00 ANorm= 0.1147132850D+01 E2 = -0.9879401890D+00 EUMP2 = -0.34472266016384D+03 IDoAtm=111111111111111 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=32379055. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=5.76D-03 Max=8.09D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.10D-03 Max=1.57D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=6.35D-04 Max=9.82D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.37D-04 Max=1.70D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.02D-05 Max=1.12D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.19D-05 Max=1.41D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.40D-06 Max=3.10D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=9.79D-07 Max=1.58D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=4.19D-07 Max=7.99D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=2.09D-07 Max=3.47D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=4.53D-08 Max=3.33D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=9.82D-09 Max=6.06D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.83D-09 Max=2.64D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=6.92D-10 Max=6.36D-09 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=1.21D-10 Max=1.45D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 0 RMS=2.24D-11 Max=2.13D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 15 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.57074 -20.56548 -11.35487 -11.34734 -11.25385 Alpha occ. eigenvalues -- -11.24165 -11.23599 -1.40850 -1.39771 -1.06480 Alpha occ. eigenvalues -- -1.00802 -0.96180 -0.78330 -0.72735 -0.66606 Alpha occ. eigenvalues -- -0.65985 -0.65356 -0.60780 -0.60625 -0.58267 Alpha occ. eigenvalues -- -0.55340 -0.54416 -0.52961 -0.50552 -0.49810 Alpha occ. eigenvalues -- -0.43301 -0.41318 Alpha virt. eigenvalues -- 0.14644 0.15128 0.22869 0.26331 0.28491 Alpha virt. eigenvalues -- 0.28763 0.31170 0.31795 0.32665 0.33438 Alpha virt. eigenvalues -- 0.37960 0.39840 0.44781 0.47228 0.51041 Alpha virt. eigenvalues -- 0.53120 0.71706 0.75115 0.75989 0.76832 Alpha virt. eigenvalues -- 0.78186 0.80479 0.82037 0.86684 0.90152 Alpha virt. eigenvalues -- 0.94011 0.95230 0.95660 0.97604 1.00590 Alpha virt. eigenvalues -- 1.06487 1.07292 1.08062 1.10672 1.13289 Alpha virt. eigenvalues -- 1.13420 1.14575 1.15813 1.17635 1.18412 Alpha virt. eigenvalues -- 1.20548 1.21207 1.22502 1.29218 1.35853 Alpha virt. eigenvalues -- 1.37005 1.39660 1.48005 1.59026 1.67223 Alpha virt. eigenvalues -- 1.68348 1.71541 1.79479 1.83237 1.83984 Alpha virt. eigenvalues -- 1.94609 2.02855 2.04463 2.07764 2.07970 Alpha virt. eigenvalues -- 2.12408 2.16120 2.17335 2.20200 2.20739 Alpha virt. eigenvalues -- 2.24838 2.29777 2.33950 2.38070 2.41381 Alpha virt. eigenvalues -- 2.46379 2.48100 2.51084 2.61002 2.65484 Alpha virt. eigenvalues -- 2.70027 2.74342 2.80994 2.84797 2.90769 Alpha virt. eigenvalues -- 2.93823 3.02212 3.11943 3.32278 3.32697 Alpha virt. eigenvalues -- 3.33635 3.37457 4.36402 4.39351 4.49261 Alpha virt. eigenvalues -- 4.60621 4.74787 4.84498 4.95475 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.265963 0.354833 -0.103739 0.003436 -0.000214 0.000003 2 C 0.354833 4.399362 0.292886 -0.029742 0.002784 -0.000102 3 C -0.103739 0.292886 5.560689 0.296036 -0.099566 0.004033 4 C 0.003436 -0.029742 0.296036 4.382200 0.337031 -0.033981 5 C -0.000214 0.002784 -0.099566 0.337031 5.303392 0.379124 6 H 0.000003 -0.000102 0.004033 -0.033981 0.379124 0.488440 7 H 0.000000 0.000029 0.001026 -0.028333 0.370057 -0.019894 8 H 0.000160 0.000561 -0.000193 -0.026385 0.369137 -0.019097 9 O -0.000072 0.000806 -0.072671 0.568284 -0.073253 0.003127 10 H -0.000380 -0.023284 0.372488 -0.034011 0.003393 -0.000066 11 H -0.000962 -0.024186 0.365601 -0.028283 0.003456 -0.000087 12 O -0.066777 0.564629 -0.094463 0.012311 -0.004736 0.000105 13 H 0.380412 -0.033616 0.004244 -0.000060 0.000005 0.000000 14 H 0.374563 -0.031398 0.002433 -0.000078 0.000016 0.000000 15 H 0.374035 -0.029757 0.001601 -0.000187 -0.000003 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000160 -0.000072 -0.000380 -0.000962 -0.066777 2 C 0.000029 0.000561 0.000806 -0.023284 -0.024186 0.564629 3 C 0.001026 -0.000193 -0.072671 0.372488 0.365601 -0.094463 4 C -0.028333 -0.026385 0.568284 -0.034011 -0.028283 0.012311 5 C 0.370057 0.369137 -0.073253 0.003393 0.003456 -0.004736 6 H -0.019894 -0.019097 0.003127 -0.000066 -0.000087 0.000105 7 H 0.492481 -0.018914 0.001320 -0.000112 0.000343 0.000118 8 H -0.018914 0.472928 0.001452 -0.000024 -0.000171 0.005638 9 O 0.001320 0.001452 8.143852 0.004861 0.001318 -0.000542 10 H -0.000112 -0.000024 0.004861 0.449973 -0.013325 0.001522 11 H 0.000343 -0.000171 0.001318 -0.013325 0.455820 0.001163 12 O 0.000118 0.005638 -0.000542 0.001522 0.001163 8.150148 13 H 0.000000 -0.000003 0.000000 -0.000026 -0.000066 0.003007 14 H -0.000002 -0.000010 0.000000 0.000095 -0.000045 0.001270 15 H 0.000000 -0.000001 0.000005 -0.000029 0.000176 0.001225 13 14 15 1 C 0.380412 0.374563 0.374035 2 C -0.033616 -0.031398 -0.029757 3 C 0.004244 0.002433 0.001601 4 C -0.000060 -0.000078 -0.000187 5 C 0.000005 0.000016 -0.000003 6 H 0.000000 0.000000 0.000000 7 H 0.000000 -0.000002 0.000000 8 H -0.000003 -0.000010 -0.000001 9 O 0.000000 0.000000 0.000005 10 H -0.000026 0.000095 -0.000029 11 H -0.000066 -0.000045 0.000176 12 O 0.003007 0.001270 0.001225 13 H 0.479298 -0.019663 -0.019347 14 H -0.019663 0.483781 -0.019358 15 H -0.019347 -0.019358 0.481784 Mulliken charges: 1 1 C -0.581261 2 C 0.556193 3 C -0.530406 4 C 0.581763 5 C -0.590622 6 H 0.198395 7 H 0.201881 8 H 0.214922 9 O -0.578488 10 H 0.238925 11 H 0.239248 12 O -0.574618 13 H 0.205816 14 H 0.208396 15 H 0.209857 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.042808 2 C 0.556193 3 C -0.052233 4 C 0.581763 5 C 0.024575 9 O -0.578488 12 O -0.574618 Electronic spatial extent (au): = 883.9853 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.9169 Y= -0.6194 Z= 4.7462 Tot= 5.6052 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.3615 YY= -45.1670 ZZ= -42.9540 XY= -8.1329 XZ= -2.1549 YZ= 0.4455 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1327 YY= -1.6729 ZZ= 0.5402 XY= -8.1329 XZ= -2.1549 YZ= 0.4455 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 19.9361 YYY= -2.0369 ZZZ= 2.9213 XYY= 2.0982 XXY= 7.6265 XXZ= 9.3626 XZZ= 0.3501 YZZ= -0.7689 YYZ= 3.0718 XYZ= 6.3323 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -778.9489 YYYY= -208.9309 ZZZZ= -124.0645 XXXY= -17.2550 XXXZ= -12.0604 YYYX= -4.2158 YYYZ= 0.1042 ZZZX= 1.5557 ZZZY= 0.3409 XXYY= -174.9835 XXZZ= -156.8619 YYZZ= -62.2138 XXYZ= -5.0297 YYXZ= -2.3122 ZZXY= -2.3766 N-N= 2.928477511911D+02 E-N=-1.391568899327D+03 KE= 3.427249710434D+02 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=2. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000754010 -0.000186353 -0.011892656 2 6 0.020785797 0.003180306 -0.017929971 3 6 0.012808649 0.000653339 -0.006028829 4 6 -0.010018551 0.026288827 -0.009517488 5 6 -0.004211157 0.009597744 0.007677271 6 1 0.001511229 -0.001021901 -0.014938642 7 1 -0.008830845 -0.008310271 0.000010549 8 1 0.012821539 -0.003000659 -0.000072769 9 8 0.007311955 -0.026667342 0.012305814 10 1 -0.004514721 0.009857221 0.005385339 11 1 -0.004714030 -0.009081686 -0.000439379 12 8 -0.028250627 -0.001069893 0.018497417 13 1 0.012371883 -0.000405667 0.009043601 14 1 -0.003374040 -0.011557421 0.003964213 15 1 -0.002943070 0.011723756 0.003935529 ------------------------------------------------------------------- Cartesian Forces: Max 0.028250627 RMS 0.011126019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033751268 RMS 0.007754525 Search for a local minimum. Step number 1 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00444 0.00481 0.00493 0.00514 0.00536 Eigenvalues --- 0.00547 0.04638 0.06325 0.07136 0.07182 Eigenvalues --- 0.07234 0.07275 0.10124 0.13381 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22057 0.24982 0.24999 0.25000 0.25000 Eigenvalues --- 0.29953 0.30220 0.30618 0.30702 0.32121 Eigenvalues --- 0.32177 0.32188 0.32192 0.32232 0.32232 Eigenvalues --- 0.32239 0.32307 0.99511 0.99991 RFO step: Lambda=-8.04342309D-03 EMin= 4.44042887D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05053686 RMS(Int)= 0.00072480 Iteration 2 RMS(Cart)= 0.00082512 RMS(Int)= 0.00015020 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00015020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86585 -0.00506 0.00000 -0.01604 -0.01604 2.84980 R2 2.10501 -0.01480 0.00000 -0.04487 -0.04487 2.06013 R3 2.10421 -0.01229 0.00000 -0.03719 -0.03719 2.06702 R4 2.10421 -0.01234 0.00000 -0.03736 -0.03736 2.06686 R5 2.87527 -0.00061 0.00000 -0.00196 -0.00196 2.87332 R6 2.28642 0.03375 0.00000 0.03348 0.03348 2.31991 R7 2.88058 -0.00424 0.00000 -0.01379 -0.01379 2.86679 R8 2.10623 -0.01190 0.00000 -0.03614 -0.03614 2.07010 R9 2.10521 -0.00983 0.00000 -0.02979 -0.02979 2.07542 R10 2.86748 -0.00633 0.00000 -0.02014 -0.02014 2.84735 R11 2.28835 0.03019 0.00000 0.03009 0.03009 2.31845 R12 2.10494 -0.01451 0.00000 -0.04397 -0.04397 2.06097 R13 2.10409 -0.01184 0.00000 -0.03584 -0.03584 2.06824 R14 2.10286 -0.01265 0.00000 -0.03821 -0.03821 2.06465 A1 1.93938 -0.00533 0.00000 -0.02798 -0.02794 1.91144 A2 1.92033 0.00092 0.00000 0.00378 0.00380 1.92413 A3 1.92127 0.00096 0.00000 0.00368 0.00370 1.92497 A4 1.88997 0.00303 0.00000 0.02198 0.02203 1.91199 A5 1.88987 0.00289 0.00000 0.02047 0.02050 1.91037 A6 1.90219 -0.00239 0.00000 -0.02154 -0.02154 1.88066 A7 2.03995 -0.00603 0.00000 -0.02329 -0.02357 2.01638 A8 2.12460 0.00402 0.00000 0.01564 0.01536 2.13996 A9 2.11861 0.00202 0.00000 0.00790 0.00762 2.12623 A10 1.99364 -0.00681 0.00000 -0.02929 -0.02922 1.96441 A11 1.88592 0.00387 0.00000 0.02072 0.02069 1.90661 A12 1.89970 0.00013 0.00000 -0.00456 -0.00441 1.89529 A13 1.90255 0.00036 0.00000 -0.00304 -0.00295 1.89959 A14 1.89747 0.00435 0.00000 0.02606 0.02603 1.92351 A15 1.88158 -0.00174 0.00000 -0.00941 -0.00943 1.87215 A16 2.05527 -0.00594 0.00000 -0.02241 -0.02289 2.03238 A17 2.10662 0.00093 0.00000 0.00417 0.00370 2.11032 A18 2.12068 0.00503 0.00000 0.02011 0.01962 2.14031 A19 1.93711 -0.00469 0.00000 -0.02354 -0.02357 1.91354 A20 1.91903 0.00070 0.00000 0.00223 0.00219 1.92122 A21 1.93449 -0.00197 0.00000 -0.01412 -0.01421 1.92028 A22 1.88712 0.00296 0.00000 0.02235 0.02238 1.90950 A23 1.88593 0.00421 0.00000 0.02869 0.02861 1.91454 A24 1.89893 -0.00099 0.00000 -0.01430 -0.01440 1.88453 D1 -3.11666 -0.00033 0.00000 -0.02154 -0.02159 -3.13825 D2 0.01839 0.00024 0.00000 0.02195 0.02200 0.04040 D3 -1.02365 0.00064 0.00000 -0.00957 -0.00964 -1.03329 D4 2.11141 0.00121 0.00000 0.03392 0.03395 2.14536 D5 1.07302 -0.00113 0.00000 -0.03153 -0.03157 1.04146 D6 -2.07511 -0.00056 0.00000 0.01196 0.01203 -2.06308 D7 -3.06151 0.00083 0.00000 0.01045 0.01052 -3.05099 D8 -0.94112 -0.00038 0.00000 0.00237 0.00225 -0.93886 D9 1.09770 -0.00026 0.00000 0.00010 -0.00002 1.09768 D10 0.08660 0.00025 0.00000 -0.03291 -0.03273 0.05387 D11 2.20699 -0.00095 0.00000 -0.04099 -0.04100 2.16599 D12 -2.03738 -0.00083 0.00000 -0.04327 -0.04327 -2.08065 D13 -1.30172 0.00096 0.00000 0.02703 0.02703 -1.27469 D14 1.87676 0.00017 0.00000 -0.03009 -0.02980 1.84696 D15 2.87027 0.00029 0.00000 0.02228 0.02209 2.89236 D16 -0.23443 -0.00049 0.00000 -0.03484 -0.03474 -0.26917 D17 0.82348 -0.00027 0.00000 0.02058 0.02034 0.84383 D18 -2.28122 -0.00106 0.00000 -0.03654 -0.03649 -2.31771 D19 -3.13279 -0.00055 0.00000 -0.03830 -0.03839 3.11200 D20 -1.04563 0.00060 0.00000 -0.02399 -0.02418 -1.06981 D21 1.05458 -0.00144 0.00000 -0.04947 -0.04960 1.00498 D22 -0.02840 0.00014 0.00000 0.01894 0.01913 -0.00927 D23 2.05876 0.00130 0.00000 0.03325 0.03334 2.09210 D24 -2.12421 -0.00074 0.00000 0.00777 0.00792 -2.11629 Item Value Threshold Converged? Maximum Force 0.033751 0.000450 NO RMS Force 0.007755 0.000300 NO Maximum Displacement 0.195030 0.001800 NO RMS Displacement 0.050725 0.001200 NO Predicted change in Energy=-4.191315D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002568 0.014352 0.039035 2 6 0 0.004982 0.021145 1.547069 3 6 0 1.377950 0.006841 2.200256 4 6 0 1.302450 -0.112155 3.710734 5 6 0 0.842024 1.112450 4.458161 6 1 0 0.800226 0.895816 5.526230 7 1 0 1.533702 1.942194 4.282196 8 1 0 -0.146204 1.416631 4.105199 9 8 0 1.584317 -1.164506 4.274933 10 1 0 1.955830 -0.836805 1.807419 11 1 0 1.909502 0.925572 1.918169 12 8 0 -1.027756 -0.001186 2.210438 13 1 0 -1.025418 0.029066 -0.323610 14 1 0 0.538433 0.887495 -0.344257 15 1 0 0.508805 -0.879244 -0.337081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508052 0.000000 3 C 2.561759 1.520493 0.000000 4 C 3.897060 2.526388 1.517038 0.000000 5 C 4.630246 3.219634 2.570549 1.506750 0.000000 6 H 5.614494 4.151046 3.490865 2.136412 1.090618 7 H 4.905646 3.675368 2.846809 2.144854 1.094467 8 H 4.303744 2.917922 2.817687 2.142752 1.092567 9 O 4.672736 3.367685 2.391427 1.226870 2.401894 10 H 2.768914 2.147014 1.095447 2.138839 3.473700 11 H 2.828050 2.140770 1.098265 2.158397 2.761520 12 O 2.403498 1.227642 2.405741 2.773637 3.128660 13 H 1.090175 2.135703 3.485193 4.659919 5.246560 14 H 1.093821 2.147614 2.820441 4.245701 4.817259 15 H 1.093733 2.148153 2.824649 4.195606 5.203098 6 7 8 9 10 6 H 0.000000 7 H 1.783400 0.000000 8 H 1.785023 1.769076 0.000000 9 O 2.534850 3.107121 3.112198 0.000000 10 H 4.262271 3.745070 3.843997 2.516751 0.000000 11 H 3.774848 2.600648 3.041408 3.166781 1.766460 12 O 3.891092 3.824914 2.525362 3.526808 3.124495 13 H 6.189091 5.605586 4.723632 5.420509 3.765482 14 H 5.876327 4.848403 4.532810 5.161540 3.100312 15 H 6.133040 5.508960 5.043206 4.744341 2.587385 11 12 13 14 15 11 H 0.000000 12 O 3.093830 0.000000 13 H 3.800401 2.534230 0.000000 14 H 2.645723 3.125567 1.784084 0.000000 15 H 3.210212 3.101912 1.782988 1.767002 0.000000 Stoichiometry C5H8O2 Framework group C1[X(C5H8O2)] Deg. of freedom 39 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 2.598407 -0.285391 0.230000 2 6 0 1.188719 0.136931 -0.099614 3 6 0 0.088840 -0.707011 0.524827 4 6 0 -1.294489 -0.303182 0.050773 5 6 0 -1.836718 0.994620 0.591137 6 1 0 -2.818121 1.190597 0.157675 7 1 0 -1.924663 0.940424 1.680718 8 1 0 -1.156504 1.814348 0.348120 9 8 0 -1.915020 -0.998149 -0.747457 10 1 0 0.255354 -1.760205 0.273710 11 1 0 0.156556 -0.617743 1.617361 12 8 0 0.937570 1.073071 -0.853053 13 1 0 3.303798 0.384149 -0.262567 14 1 0 2.759434 -0.255367 1.311486 15 1 0 2.775193 -1.311388 -0.105154 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9947178 1.6431765 1.5017614 Standard basis: 6-31G(d) (6D, 7F) There are 121 symmetry adapted cartesian basis functions of A symmetry. There are 121 symmetry adapted basis functions of A symmetry. 121 basis functions, 228 primitive gaussians, 121 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 294.4629374846 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 15. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 2.598407 -0.285391 0.230000 2 C 2 1.9255 1.100 1.188719 0.136931 -0.099614 3 C 3 1.9255 1.100 0.088840 -0.707011 0.524827 4 C 4 1.9255 1.100 -1.294489 -0.303182 0.050773 5 C 5 1.9255 1.100 -1.836718 0.994620 0.591137 6 H 6 1.4430 1.100 -2.818121 1.190597 0.157675 7 H 7 1.4430 1.100 -1.924663 0.940424 1.680718 8 H 8 1.4430 1.100 -1.156504 1.814348 0.348120 9 O 9 1.7500 1.100 -1.915020 -0.998149 -0.747457 10 H 10 1.4430 1.100 0.255354 -1.760205 0.273710 11 H 11 1.4430 1.100 0.156556 -0.617743 1.617361 12 O 12 1.7500 1.100 0.937570 1.073071 -0.853053 13 H 13 1.4430 1.100 3.303798 0.384149 -0.262567 14 H 14 1.4430 1.100 2.759434 -0.255367 1.311486 15 H 15 1.4430 1.100 2.775193 -1.311388 -0.105154 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 121 RedAO= T EigKep= 3.55D-03 NBF= 121 NBsUse= 121 1.00D-06 EigRej= -1.00D+00 NBFU= 121 Initial guess from the checkpoint file: "/scratch/webmo-13362/350784/Gau-14525.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 -0.006450 -0.003567 0.001728 Ang= -0.87 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=32076043. 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=2 IEnd= 3215648. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1150. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 1054 289. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 1150. Iteration 1 A^-1*A deviation from orthogonality is 8.89D-14 for 1199 1153. Error on total polarization charges = 0.00560 SCF Done: E(RHF) = -343.736720092 A.U. after 13 cycles NFock= 13 Conv=0.37D-08 -V/T= 2.0025 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 8 121 NBasis= 121 NAE= 27 NBE= 27 NFC= 7 NFV= 0 NROrb= 114 NOA= 20 NOB= 20 NVA= 94 NVB= 94 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 8 to 27 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.4078703012D-01 E2= -0.1276250482D+00 alpha-beta T2 = 0.2345180446D+00 E2= -0.7346824119D+00 beta-beta T2 = 0.4078703012D-01 E2= -0.1276250482D+00 ANorm= 0.1147210576D+01 E2 = -0.9899325083D+00 EUMP2 = -0.34472665260008D+03 IDoAtm=111111111111111 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=32281254. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=5.91D-03 Max=8.62D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.15D-03 Max=1.39D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=6.81D-04 Max=1.05D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.57D-04 Max=1.95D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.57D-05 Max=1.05D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.19D-05 Max=1.63D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.91D-06 Max=2.88D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=9.18D-07 Max=1.91D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.07D-07 Max=7.87D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.11D-07 Max=1.54D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=4.21D-08 Max=3.57D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=9.03D-09 Max=6.75D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.44D-09 Max=2.16D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=7.13D-10 Max=6.33D-09 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=1.29D-10 Max=1.39D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 0 RMS=2.08D-11 Max=1.88D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 15 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=2. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002715671 0.001711042 0.000150164 2 6 0.004193886 -0.004076967 -0.003399029 3 6 0.003162225 0.001127883 0.002313932 4 6 -0.005502959 0.004933913 -0.002959249 5 6 0.001588607 -0.000072644 0.002758191 6 1 0.000105063 -0.000145498 0.000396540 7 1 0.000130203 0.000148599 -0.000554923 8 1 0.000367746 -0.000515768 -0.000944659 9 8 0.001609235 -0.003311192 0.001705729 10 1 -0.000531044 -0.000147059 -0.000660192 11 1 -0.000263255 -0.000100404 -0.000671631 12 8 -0.003184105 0.000500634 0.001197952 13 1 -0.000575835 0.000072123 -0.000129649 14 1 0.000837229 -0.000064285 0.000091673 15 1 0.000778676 -0.000060378 0.000705151 ------------------------------------------------------------------- Cartesian Forces: Max 0.005502959 RMS 0.001998868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003991444 RMS 0.000998365 Search for a local minimum. Step number 2 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.99D-03 DEPred=-4.19D-03 R= 9.53D-01 TightC=F SS= 1.41D+00 RLast= 2.05D-01 DXNew= 5.0454D-01 6.1525D-01 Trust test= 9.53D-01 RLast= 2.05D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00442 0.00479 0.00504 0.00535 0.00547 Eigenvalues --- 0.00555 0.04787 0.06345 0.07200 0.07305 Eigenvalues --- 0.07306 0.07326 0.09867 0.13333 0.15718 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16244 Eigenvalues --- 0.22013 0.24918 0.24984 0.24998 0.25706 Eigenvalues --- 0.29980 0.30083 0.30562 0.30656 0.32114 Eigenvalues --- 0.32160 0.32190 0.32212 0.32231 0.32237 Eigenvalues --- 0.32277 0.33454 0.93477 0.99792 RFO step: Lambda=-1.19932230D-03 EMin= 4.41826507D-03 Quartic linear search produced a step of -0.01444. Iteration 1 RMS(Cart)= 0.08181468 RMS(Int)= 0.00307458 Iteration 2 RMS(Cart)= 0.00487114 RMS(Int)= 0.00075928 Iteration 3 RMS(Cart)= 0.00001345 RMS(Int)= 0.00075925 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00075925 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84980 -0.00083 0.00023 -0.00579 -0.00556 2.84424 R2 2.06013 0.00059 0.00065 -0.00699 -0.00634 2.05379 R3 2.06702 0.00032 0.00054 -0.00630 -0.00577 2.06125 R4 2.06686 0.00017 0.00054 -0.00679 -0.00625 2.06061 R5 2.87332 0.00118 0.00003 0.00346 0.00349 2.87680 R6 2.31991 0.00332 -0.00048 0.00984 0.00936 2.32927 R7 2.86679 0.00039 0.00020 -0.00142 -0.00122 2.86557 R8 2.07010 0.00007 0.00052 -0.00686 -0.00634 2.06376 R9 2.07542 -0.00004 0.00043 -0.00596 -0.00553 2.06989 R10 2.84735 -0.00031 0.00029 -0.00493 -0.00464 2.84270 R11 2.31845 0.00399 -0.00043 0.00986 0.00943 2.32788 R12 2.06097 0.00041 0.00063 -0.00736 -0.00673 2.05424 R13 2.06824 0.00029 0.00052 -0.00613 -0.00561 2.06263 R14 2.06465 -0.00017 0.00055 -0.00800 -0.00745 2.05720 A1 1.91144 0.00042 0.00040 -0.00069 -0.00029 1.91115 A2 1.92413 -0.00022 -0.00005 -0.00128 -0.00137 1.92277 A3 1.92497 -0.00133 -0.00005 -0.00892 -0.00901 1.91597 A4 1.91199 0.00041 -0.00032 0.00974 0.00942 1.92141 A5 1.91037 0.00069 -0.00030 0.00959 0.00929 1.91966 A6 1.88066 0.00003 0.00031 -0.00830 -0.00804 1.87262 A7 2.01638 0.00148 0.00034 0.00242 0.00099 2.01737 A8 2.13996 -0.00155 -0.00022 -0.00187 -0.00386 2.13610 A9 2.12623 0.00009 -0.00011 0.00305 0.00115 2.12738 A10 1.96441 0.00015 0.00042 -0.00506 -0.00465 1.95976 A11 1.90661 -0.00124 -0.00030 -0.00903 -0.00934 1.89727 A12 1.89529 0.00004 0.00006 0.00093 0.00100 1.89628 A13 1.89959 0.00072 0.00004 0.00359 0.00358 1.90318 A14 1.92351 0.00028 -0.00038 0.01134 0.01096 1.93446 A15 1.87215 0.00002 0.00014 -0.00183 -0.00173 1.87042 A16 2.03238 0.00256 0.00033 0.00640 0.00380 2.03618 A17 2.11032 -0.00152 -0.00005 -0.00446 -0.00744 2.10288 A18 2.14031 -0.00103 -0.00028 0.00058 -0.00267 2.13764 A19 1.91354 0.00039 0.00034 -0.00055 -0.00021 1.91332 A20 1.92122 -0.00031 -0.00003 -0.00206 -0.00213 1.91909 A21 1.92028 -0.00151 0.00021 -0.01313 -0.01296 1.90733 A22 1.90950 0.00034 -0.00032 0.00862 0.00830 1.91779 A23 1.91454 0.00077 -0.00041 0.01143 0.01102 1.92556 A24 1.88453 0.00033 0.00021 -0.00416 -0.00403 1.88050 D1 -3.13825 0.00033 0.00031 0.06119 0.06140 -3.07685 D2 0.04040 -0.00044 -0.00032 -0.04756 -0.04778 -0.00738 D3 -1.03329 0.00096 0.00014 0.07201 0.07202 -0.96127 D4 2.14536 0.00019 -0.00049 -0.03675 -0.03715 2.10820 D5 1.04146 0.00003 0.00046 0.05538 0.05575 1.09721 D6 -2.06308 -0.00074 -0.00017 -0.05338 -0.05343 -2.11651 D7 -3.05099 -0.00057 -0.00015 -0.10364 -0.10388 3.12832 D8 -0.93886 -0.00042 -0.00003 -0.10870 -0.10878 -1.04764 D9 1.09768 -0.00106 0.00000 -0.11535 -0.11541 0.98227 D10 0.05387 0.00016 0.00047 0.00406 0.00458 0.05845 D11 2.16599 0.00031 0.00059 -0.00099 -0.00032 2.16567 D12 -2.08065 -0.00033 0.00062 -0.00764 -0.00695 -2.08759 D13 -1.27469 -0.00138 -0.00039 -0.16042 -0.16067 -1.43535 D14 1.84696 -0.00046 0.00043 -0.02176 -0.02149 1.82547 D15 2.89236 -0.00042 -0.00032 -0.14820 -0.14835 2.74402 D16 -0.26917 0.00051 0.00050 -0.00954 -0.00917 -0.27834 D17 0.84383 -0.00103 -0.00029 -0.15463 -0.15478 0.68905 D18 -2.31771 -0.00010 0.00053 -0.01596 -0.01560 -2.33332 D19 3.11200 0.00039 0.00055 0.06776 0.06836 -3.10283 D20 -1.06981 0.00087 0.00035 0.07677 0.07714 -0.99267 D21 1.00498 0.00014 0.00072 0.06225 0.06305 1.06803 D22 -0.00927 -0.00054 -0.00028 -0.07345 -0.07377 -0.08304 D23 2.09210 -0.00007 -0.00048 -0.06443 -0.06499 2.02711 D24 -2.11629 -0.00079 -0.00011 -0.07895 -0.07908 -2.19537 Item Value Threshold Converged? Maximum Force 0.003991 0.000450 NO RMS Force 0.000998 0.000300 NO Maximum Displacement 0.299478 0.001800 NO RMS Displacement 0.080065 0.001200 NO Predicted change in Energy=-6.959155D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010101 0.029030 0.026010 2 6 0 -0.015405 -0.087631 1.526373 3 6 0 1.340300 -0.012532 2.214803 4 6 0 1.226046 -0.119383 3.723107 5 6 0 0.878367 1.142302 4.464840 6 1 0 0.865055 0.945487 5.533851 7 1 0 1.609992 1.920393 4.239745 8 1 0 -0.095994 1.497189 4.133510 9 8 0 1.534467 -1.162717 4.300867 10 1 0 1.965968 -0.828196 1.846160 11 1 0 1.828106 0.924839 1.926453 12 8 0 -1.067042 -0.159663 2.165247 13 1 0 -1.007653 0.029087 -0.355242 14 1 0 0.521591 0.945423 -0.271273 15 1 0 0.567511 -0.805964 -0.399560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505108 0.000000 3 C 2.561635 1.522337 0.000000 4 C 3.894750 2.523459 1.516394 0.000000 5 C 4.657948 3.308497 2.570931 1.504293 0.000000 6 H 5.648642 4.231125 3.487081 2.131445 1.087059 7 H 4.887993 3.746526 2.812351 2.138929 1.091498 8 H 4.363291 3.052099 2.832601 2.128268 1.088625 9 O 4.692372 3.354956 2.390039 1.231859 2.402180 10 H 2.805923 2.139285 1.092093 2.138417 3.453002 11 H 2.778363 2.140956 1.095338 2.163526 2.718953 12 O 2.402536 1.232594 2.412343 2.772509 3.281441 13 H 1.086819 2.130411 3.481342 4.652352 5.294290 14 H 1.090768 2.141751 2.787210 4.193464 4.753611 15 H 1.090426 2.136589 2.839302 4.231010 5.249263 6 7 8 9 10 6 H 0.000000 7 H 1.783279 0.000000 8 H 1.785762 1.760901 0.000000 9 O 2.532368 3.084641 3.124342 0.000000 10 H 4.237573 3.662064 3.858895 2.514693 0.000000 11 H 3.733794 2.527849 2.983429 3.175210 1.760280 12 O 4.037554 3.974504 2.749936 3.512099 3.122163 13 H 6.247258 5.616316 4.809920 5.437105 3.797832 14 H 5.815275 4.741779 4.481960 5.135624 3.116966 15 H 6.193664 5.481144 5.127716 4.812098 2.645645 11 12 13 14 15 11 H 0.000000 12 O 3.100815 0.000000 13 H 3.748337 2.528243 0.000000 14 H 2.556835 3.111526 1.784743 0.000000 15 H 3.161505 3.109293 1.783371 1.756680 0.000000 Stoichiometry C5H8O2 Framework group C1[X(C5H8O2)] Deg. of freedom 39 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 2.597997 -0.245796 0.315656 2 6 0 1.207044 0.096280 -0.146498 3 6 0 0.081624 -0.675493 0.528265 4 6 0 -1.285558 -0.259760 0.020888 5 6 0 -1.885503 0.976521 0.632911 6 1 0 -2.875612 1.146004 0.217393 7 1 0 -1.952362 0.861055 1.716224 8 1 0 -1.239054 1.828434 0.429312 9 8 0 -1.910453 -0.983315 -0.755932 10 1 0 0.223867 -1.741211 0.336749 11 1 0 0.156499 -0.528796 1.611150 12 8 0 0.983805 0.995781 -0.959118 13 1 0 3.314804 0.404424 -0.178889 14 1 0 2.673329 -0.131964 1.397850 15 1 0 2.818084 -1.288193 0.083276 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9973414 1.5970171 1.5065880 Standard basis: 6-31G(d) (6D, 7F) There are 121 symmetry adapted cartesian basis functions of A symmetry. There are 121 symmetry adapted basis functions of A symmetry. 121 basis functions, 228 primitive gaussians, 121 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 293.6775543388 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 15. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 2.597997 -0.245796 0.315656 2 C 2 1.9255 1.100 1.207044 0.096280 -0.146498 3 C 3 1.9255 1.100 0.081624 -0.675493 0.528265 4 C 4 1.9255 1.100 -1.285558 -0.259760 0.020888 5 C 5 1.9255 1.100 -1.885503 0.976521 0.632911 6 H 6 1.4430 1.100 -2.875612 1.146004 0.217393 7 H 7 1.4430 1.100 -1.952362 0.861055 1.716224 8 H 8 1.4430 1.100 -1.239054 1.828434 0.429312 9 O 9 1.7500 1.100 -1.910453 -0.983315 -0.755932 10 H 10 1.4430 1.100 0.223867 -1.741211 0.336749 11 H 11 1.4430 1.100 0.156499 -0.528796 1.611150 12 O 12 1.7500 1.100 0.983805 0.995781 -0.959118 13 H 13 1.4430 1.100 3.314804 0.404424 -0.178889 14 H 14 1.4430 1.100 2.673329 -0.131964 1.397850 15 H 15 1.4430 1.100 2.818084 -1.288193 0.083276 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 121 RedAO= T EigKep= 3.59D-03 NBF= 121 NBsUse= 121 1.00D-06 EigRej= -1.00D+00 NBFU= 121 Initial guess from the checkpoint file: "/scratch/webmo-13362/350784/Gau-14525.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999905 0.013044 0.004442 -0.000702 Ang= 1.58 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=32097523. 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=2 IEnd= 3256352. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 124. Iteration 1 A*A^-1 deviation from orthogonality is 4.51D-15 for 1037 404. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 1062. Iteration 1 A^-1*A deviation from orthogonality is 1.19D-13 for 1092 1086. Error on total polarization charges = 0.00558 SCF Done: E(RHF) = -343.735463319 A.U. after 13 cycles NFock= 13 Conv=0.83D-08 -V/T= 2.0025 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 8 121 NBasis= 121 NAE= 27 NBE= 27 NFC= 7 NFV= 0 NROrb= 114 NOA= 20 NOB= 20 NVA= 94 NVB= 94 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 8 to 27 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.4082144920D-01 E2= -0.1276600740D+00 alpha-beta T2 = 0.2347137196D+00 E2= -0.7349602015D+00 beta-beta T2 = 0.4082144920D-01 E2= -0.1276600740D+00 ANorm= 0.1147325855D+01 E2 = -0.9902803495D+00 EUMP2 = -0.34472574366871D+03 IDoAtm=111111111111111 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=32324590. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=5.95D-03 Max=8.93D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.16D-03 Max=1.48D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=6.97D-04 Max=1.12D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.64D-04 Max=2.02D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.69D-05 Max=1.08D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.17D-05 Max=1.30D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.86D-06 Max=2.70D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=8.58D-07 Max=1.45D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=2.74D-07 Max=6.92D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=9.30D-08 Max=1.41D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=3.79D-08 Max=4.20D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=8.38D-09 Max=6.68D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.29D-09 Max=1.70D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=6.58D-10 Max=7.16D-09 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=1.23D-10 Max=1.00D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 0 RMS=2.01D-11 Max=1.50D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 15 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=2. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001064070 -0.003550322 0.001803007 2 6 -0.001475225 0.011446673 0.000968030 3 6 -0.006175802 -0.004788560 0.000754717 4 6 0.015542246 0.001672021 0.000982170 5 6 -0.003761359 -0.004003100 -0.000437945 6 1 -0.000695406 0.000060491 0.002536592 7 1 0.001728355 0.000694967 -0.000771649 8 1 -0.003381171 0.002122455 -0.000435354 9 8 -0.005943562 0.000924712 -0.001298936 10 1 0.001552622 -0.002220007 -0.000372204 11 1 -0.000371179 0.001325834 -0.000239675 12 8 0.004264506 -0.003353778 -0.000263708 13 1 -0.002234486 -0.000176311 -0.001551244 14 1 0.000786836 0.002046892 0.000056184 15 1 0.001227695 -0.002201966 -0.001729986 ------------------------------------------------------------------- Cartesian Forces: Max 0.015542246 RMS 0.003693723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004257272 RMS 0.001813983 Search for a local minimum. Step number 3 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 9.09D-04 DEPred=-6.96D-04 R=-1.31D+00 Trust test=-1.31D+00 RLast= 3.99D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.72214. Iteration 1 RMS(Cart)= 0.05660103 RMS(Int)= 0.00148734 Iteration 2 RMS(Cart)= 0.00250462 RMS(Int)= 0.00015254 Iteration 3 RMS(Cart)= 0.00000405 RMS(Int)= 0.00015253 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015253 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84424 0.00110 0.00402 0.00000 0.00402 2.84826 R2 2.05379 0.00264 0.00458 0.00000 0.00458 2.05837 R3 2.06125 0.00208 0.00417 0.00000 0.00417 2.06542 R4 2.06061 0.00299 0.00451 0.00000 0.00451 2.06512 R5 2.87680 -0.00122 -0.00252 0.00000 -0.00252 2.87428 R6 2.32927 -0.00358 -0.00676 0.00000 -0.00676 2.32251 R7 2.86557 0.00021 0.00088 0.00000 0.00088 2.86645 R8 2.06376 0.00267 0.00458 0.00000 0.00458 2.06833 R9 2.06989 0.00103 0.00399 0.00000 0.00399 2.07388 R10 2.84270 0.00090 0.00335 0.00000 0.00335 2.84605 R11 2.32788 -0.00288 -0.00681 0.00000 -0.00681 2.32107 R12 2.05424 0.00249 0.00486 0.00000 0.00486 2.05910 R13 2.06263 0.00181 0.00405 0.00000 0.00405 2.06668 R14 2.05720 0.00385 0.00538 0.00000 0.00538 2.06258 A1 1.91115 0.00092 0.00021 0.00000 0.00021 1.91136 A2 1.92277 -0.00125 0.00099 0.00000 0.00099 1.92376 A3 1.91597 0.00095 0.00650 0.00000 0.00651 1.92248 A4 1.92141 -0.00006 -0.00680 0.00000 -0.00680 1.91461 A5 1.91966 -0.00077 -0.00671 0.00000 -0.00671 1.91295 A6 1.87262 0.00019 0.00581 0.00000 0.00582 1.87844 A7 2.01737 0.00393 -0.00071 0.00000 -0.00036 2.01701 A8 2.13610 0.00050 0.00279 0.00000 0.00314 2.13924 A9 2.12738 -0.00426 -0.00083 0.00000 -0.00048 2.12691 A10 1.95976 -0.00221 0.00336 0.00000 0.00336 1.96312 A11 1.89727 0.00134 0.00674 0.00000 0.00675 1.90402 A12 1.89628 -0.00018 -0.00072 0.00000 -0.00072 1.89556 A13 1.90318 0.00015 -0.00259 0.00000 -0.00258 1.90060 A14 1.93446 0.00084 -0.00791 0.00000 -0.00791 1.92655 A15 1.87042 0.00018 0.00125 0.00000 0.00126 1.87168 A16 2.03618 0.00111 -0.00274 0.00000 -0.00215 2.03402 A17 2.10288 0.00000 0.00537 0.00000 0.00597 2.10884 A18 2.13764 -0.00067 0.00193 0.00000 0.00252 2.14016 A19 1.91332 0.00092 0.00015 0.00000 0.00015 1.91348 A20 1.91909 -0.00174 0.00154 0.00000 0.00155 1.92063 A21 1.90733 0.00176 0.00936 0.00000 0.00936 1.91669 A22 1.91779 0.00019 -0.00599 0.00000 -0.00599 1.91180 A23 1.92556 -0.00106 -0.00795 0.00000 -0.00795 1.91760 A24 1.88050 -0.00009 0.00291 0.00000 0.00292 1.88343 D1 -3.07685 -0.00117 -0.04434 0.00000 -0.04432 -3.12117 D2 -0.00738 0.00130 0.03450 0.00000 0.03449 0.02710 D3 -0.96127 -0.00145 -0.05201 0.00000 -0.05199 -1.01326 D4 2.10820 0.00102 0.02683 0.00000 0.02682 2.13502 D5 1.09721 -0.00140 -0.04026 0.00000 -0.04025 1.05696 D6 -2.11651 0.00108 0.03858 0.00000 0.03856 -2.07795 D7 3.12832 0.00136 0.07502 0.00000 0.07504 -3.07983 D8 -1.04764 0.00105 0.07856 0.00000 0.07857 -0.96907 D9 0.98227 0.00190 0.08334 0.00000 0.08336 1.06563 D10 0.05845 -0.00131 -0.00331 0.00000 -0.00332 0.05513 D11 2.16567 -0.00162 0.00023 0.00000 0.00021 2.16588 D12 -2.08759 -0.00077 0.00502 0.00000 0.00500 -2.08260 D13 -1.43535 0.00271 0.11602 0.00000 0.11600 -1.31935 D14 1.82547 -0.00126 0.01552 0.00000 0.01554 1.84101 D15 2.74402 0.00234 0.10713 0.00000 0.10710 2.85112 D16 -0.27834 -0.00162 0.00662 0.00000 0.00664 -0.27170 D17 0.68905 0.00153 0.11177 0.00000 0.11175 0.80080 D18 -2.33332 -0.00243 0.01127 0.00000 0.01129 -2.32202 D19 -3.10283 -0.00204 -0.04936 0.00000 -0.04938 3.13098 D20 -0.99267 -0.00232 -0.05571 0.00000 -0.05572 -1.04839 D21 1.06803 -0.00241 -0.04553 0.00000 -0.04555 1.02248 D22 -0.08304 0.00205 0.05327 0.00000 0.05329 -0.02975 D23 2.02711 0.00178 0.04693 0.00000 0.04695 2.07406 D24 -2.19537 0.00169 0.05711 0.00000 0.05712 -2.13825 Item Value Threshold Converged? Maximum Force 0.004257 0.000450 NO RMS Force 0.001814 0.000300 NO Maximum Displacement 0.215282 0.001800 NO RMS Displacement 0.057499 0.001200 NO Predicted change in Energy=-1.302830D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004795 0.018367 0.034644 2 6 0 -0.001793 -0.009456 1.541607 3 6 0 1.367212 0.001145 2.204307 4 6 0 1.281498 -0.114589 3.714313 5 6 0 0.852349 1.121128 4.460686 6 1 0 0.818850 0.910340 5.529208 7 1 0 1.555499 1.936930 4.270685 8 1 0 -0.132563 1.439329 4.114266 9 8 0 1.570961 -1.164304 4.282577 10 1 0 1.958566 -0.834811 1.817730 11 1 0 1.886430 0.925456 1.920647 12 8 0 -1.040134 -0.045740 2.198126 13 1 0 -1.020281 0.029042 -0.333533 14 1 0 0.534524 0.904335 -0.324571 15 1 0 0.525500 -0.859506 -0.355802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507234 0.000000 3 C 2.562013 1.521005 0.000000 4 C 3.897129 2.525578 1.516859 0.000000 5 C 4.639427 3.244812 2.571127 1.506067 0.000000 6 H 5.625702 4.173780 3.490315 2.135032 1.089629 7 H 4.902001 3.696139 2.837717 2.143212 1.093642 8 H 4.322188 2.955444 2.822346 2.138736 1.091471 9 O 4.679372 3.364543 2.391442 1.228256 2.402358 10 H 2.779304 2.144869 1.094515 2.138730 3.469096 11 H 2.814314 2.140821 1.097452 2.159832 2.749438 12 O 2.403464 1.229018 2.407810 2.773723 3.172106 13 H 1.089242 2.134233 3.484470 4.658742 5.261552 14 H 1.092972 2.145989 2.811466 4.231875 4.800697 15 H 1.092814 2.144944 2.829021 4.206219 5.218075 6 7 8 9 10 6 H 0.000000 7 H 1.783373 0.000000 8 H 1.785238 1.766813 0.000000 9 O 2.534542 3.101295 3.115963 0.000000 10 H 4.256708 3.723170 3.849494 2.516798 0.000000 11 H 3.763199 2.579782 3.025287 3.169437 1.764747 12 O 3.932686 3.868307 2.588573 3.523342 3.124026 13 H 6.207319 5.610125 4.749723 5.426517 3.774614 14 H 5.860682 4.819234 4.520453 5.155510 3.105154 15 H 6.152378 5.503212 5.069438 4.764500 2.603562 11 12 13 14 15 11 H 0.000000 12 O 3.095964 0.000000 13 H 3.786007 2.532841 0.000000 14 H 2.620896 3.121889 1.784275 0.000000 15 H 3.196942 3.104186 1.783102 1.764141 0.000000 Stoichiometry C5H8O2 Framework group C1[X(C5H8O2)] Deg. of freedom 39 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 2.599214 -0.275601 0.253734 2 6 0 1.193744 0.126581 -0.113224 3 6 0 0.087021 -0.699485 0.524145 4 6 0 -1.292124 -0.291647 0.041977 5 6 0 -1.850829 0.988352 0.605617 6 1 0 -2.834950 1.177895 0.177983 7 1 0 -1.932889 0.914458 1.693670 8 1 0 -1.180120 1.818011 0.375126 9 8 0 -1.914227 -0.992752 -0.751782 10 1 0 0.247233 -1.756002 0.287359 11 1 0 0.156723 -0.596348 1.614515 12 8 0 0.950342 1.054532 -0.881434 13 1 0 3.308049 0.389536 -0.237789 14 1 0 2.736210 -0.224507 1.336882 15 1 0 2.788670 -1.306481 -0.055516 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9955089 1.6295845 1.5024367 Standard basis: 6-31G(d) (6D, 7F) There are 121 symmetry adapted cartesian basis functions of A symmetry. There are 121 symmetry adapted basis functions of A symmetry. 121 basis functions, 228 primitive gaussians, 121 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 294.2098253856 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 15. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 2.599214 -0.275601 0.253734 2 C 2 1.9255 1.100 1.193744 0.126581 -0.113224 3 C 3 1.9255 1.100 0.087021 -0.699485 0.524145 4 C 4 1.9255 1.100 -1.292124 -0.291647 0.041977 5 C 5 1.9255 1.100 -1.850829 0.988352 0.605617 6 H 6 1.4430 1.100 -2.834950 1.177895 0.177983 7 H 7 1.4430 1.100 -1.932889 0.914458 1.693670 8 H 8 1.4430 1.100 -1.180120 1.818011 0.375126 9 O 9 1.7500 1.100 -1.914227 -0.992752 -0.751782 10 H 10 1.4430 1.100 0.247233 -1.756002 0.287359 11 H 11 1.4430 1.100 0.156723 -0.596348 1.614515 12 O 12 1.7500 1.100 0.950342 1.054532 -0.881434 13 H 13 1.4430 1.100 3.308049 0.389536 -0.237789 14 H 14 1.4430 1.100 2.736210 -0.224507 1.336882 15 H 15 1.4430 1.100 2.788670 -1.306481 -0.055516 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 121 RedAO= T EigKep= 3.56D-03 NBF= 121 NBsUse= 121 1.00D-06 EigRej= -1.00D+00 NBFU= 121 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/350784/Gau-14525.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002522 0.001190 -0.000218 Ang= 0.32 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999939 -0.010525 -0.003254 0.000481 Ang= -1.26 deg. Keep R1 ints in memory in canonical form, NReq=32084111. 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=2 IEnd= 3230882. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 125. Iteration 1 A*A^-1 deviation from orthogonality is 4.88D-15 for 1102 1009. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 32. Iteration 1 A^-1*A deviation from orthogonality is 3.95D-10 for 1082 1078. Iteration 2 A*A^-1 deviation from unit magnitude is 6.99D-15 for 62. Iteration 2 A*A^-1 deviation from orthogonality is 1.08D-14 for 945 32. Iteration 2 A^-1*A deviation from unit magnitude is 1.33D-15 for 77. Iteration 2 A^-1*A deviation from orthogonality is 5.05D-16 for 972 428. Error on total polarization charges = 0.00560 SCF Done: E(RHF) = -343.736854956 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0025 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 8 121 NBasis= 121 NAE= 27 NBE= 27 NFC= 7 NFV= 0 NROrb= 114 NOA= 20 NOB= 20 NVA= 94 NVB= 94 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 8 to 27 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.4079149775D-01 E2= -0.1276242335D+00 alpha-beta T2 = 0.2345403542D+00 E2= -0.7347164836D+00 beta-beta T2 = 0.4079149775D-01 E2= -0.1276242335D+00 ANorm= 0.1147224193D+01 E2 = -0.9899649506D+00 EUMP2 = -0.34472681990708D+03 IDoAtm=111111111111111 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=32297488. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=5.92D-03 Max=8.68D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.16D-03 Max=1.41D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=6.85D-04 Max=1.06D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.59D-04 Max=1.97D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.60D-05 Max=1.06D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.18D-05 Max=1.54D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.89D-06 Max=2.84D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=8.94D-07 Max=1.78D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=2.86D-07 Max=7.47D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=7.89D-08 Max=9.79D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=3.31D-08 Max=3.99D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=8.62D-09 Max=6.36D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.37D-09 Max=1.84D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=6.93D-10 Max=6.65D-09 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=1.26D-10 Max=1.30D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 0 RMS=2.02D-11 Max=1.82D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 15 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=2. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002277082 0.000266513 0.000730000 2 6 0.002772514 0.000321640 -0.002298047 3 6 0.000455149 -0.000512092 0.001977635 4 6 0.000339689 0.004065236 -0.001772072 5 6 0.000165544 -0.001303756 0.001732739 6 1 -0.000148240 -0.000100264 0.000973059 7 1 0.000558075 0.000315897 -0.000608474 8 1 -0.000759345 0.000158441 -0.000860175 9 8 -0.000500074 -0.001997864 0.000771755 10 1 0.000012203 -0.000746222 -0.000612646 11 1 -0.000280606 0.000299162 -0.000532376 12 8 -0.001004105 -0.000599370 0.000875758 13 1 -0.001037996 -0.000002430 -0.000512114 14 1 0.000841004 0.000524752 0.000055818 15 1 0.000863271 -0.000689641 0.000079140 ------------------------------------------------------------------- Cartesian Forces: Max 0.004065236 RMS 0.001180981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002153376 RMS 0.000707317 Search for a local minimum. Step number 4 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 3 2 4 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00382 0.00471 0.00508 0.00535 0.00547 Eigenvalues --- 0.02687 0.04867 0.06399 0.06985 0.07307 Eigenvalues --- 0.07321 0.07356 0.09730 0.13395 0.15604 Eigenvalues --- 0.16000 0.16000 0.16000 0.16169 0.16213 Eigenvalues --- 0.22178 0.24572 0.24999 0.25050 0.26175 Eigenvalues --- 0.29968 0.30407 0.30527 0.30676 0.32133 Eigenvalues --- 0.32159 0.32190 0.32216 0.32235 0.32242 Eigenvalues --- 0.32412 0.34131 0.93156 0.99789 RFO step: Lambda=-3.93646472D-04 EMin= 3.81672937D-03 Quartic linear search produced a step of -0.00305. Iteration 1 RMS(Cart)= 0.05257917 RMS(Int)= 0.00128516 Iteration 2 RMS(Cart)= 0.00168809 RMS(Int)= 0.00007929 Iteration 3 RMS(Cart)= 0.00000147 RMS(Int)= 0.00007929 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007929 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84826 -0.00036 0.00000 -0.00261 -0.00261 2.84565 R2 2.05837 0.00115 0.00001 0.00260 0.00261 2.06098 R3 2.06542 0.00081 0.00000 0.00154 0.00154 2.06696 R4 2.06512 0.00094 0.00001 0.00178 0.00178 2.06690 R5 2.87428 0.00033 0.00000 0.00232 0.00232 2.87660 R6 2.32251 0.00134 -0.00001 0.00357 0.00356 2.32607 R7 2.86645 0.00016 0.00000 0.00050 0.00050 2.86694 R8 2.06833 0.00079 0.00001 0.00127 0.00128 2.06961 R9 2.07388 0.00026 0.00000 -0.00028 -0.00027 2.07361 R10 2.84605 -0.00009 0.00000 -0.00130 -0.00129 2.84476 R11 2.32107 0.00194 -0.00001 0.00430 0.00429 2.32536 R12 2.05910 0.00097 0.00001 0.00191 0.00191 2.06101 R13 2.06668 0.00071 0.00000 0.00124 0.00124 2.06793 R14 2.06258 0.00101 0.00001 0.00158 0.00158 2.06416 A1 1.91136 0.00056 0.00000 0.00570 0.00570 1.91706 A2 1.92376 -0.00052 0.00000 -0.00437 -0.00440 1.91936 A3 1.92248 -0.00072 0.00001 -0.00851 -0.00853 1.91395 A4 1.91461 0.00028 -0.00001 0.00613 0.00612 1.92073 A5 1.91295 0.00029 -0.00001 0.00566 0.00566 1.91862 A6 1.87844 0.00009 0.00001 -0.00468 -0.00474 1.87370 A7 2.01701 0.00215 0.00000 0.00966 0.00965 2.02667 A8 2.13924 -0.00083 0.00000 -0.00483 -0.00484 2.13441 A9 2.12691 -0.00132 0.00000 -0.00479 -0.00480 2.12211 A10 1.96312 -0.00088 0.00000 -0.00540 -0.00540 1.95772 A11 1.90402 -0.00038 0.00001 -0.00954 -0.00954 1.89448 A12 1.89556 0.00004 0.00000 -0.00049 -0.00048 1.89508 A13 1.90060 0.00068 0.00000 0.00543 0.00537 1.90597 A14 1.92655 0.00054 -0.00001 0.00782 0.00780 1.93435 A15 1.87168 0.00003 0.00000 0.00232 0.00228 1.87396 A16 2.03402 0.00180 -0.00001 0.01001 0.00966 2.04368 A17 2.10884 -0.00096 0.00000 -0.00545 -0.00580 2.10305 A18 2.14016 -0.00083 0.00000 -0.00374 -0.00409 2.13607 A19 1.91348 0.00056 0.00000 0.00536 0.00537 1.91885 A20 1.92063 -0.00071 0.00000 -0.00576 -0.00579 1.91484 A21 1.91669 -0.00066 0.00001 -0.00879 -0.00881 1.90788 A22 1.91180 0.00031 -0.00001 0.00545 0.00545 1.91725 A23 1.91760 0.00027 -0.00001 0.00591 0.00592 1.92352 A24 1.88343 0.00022 0.00000 -0.00226 -0.00232 1.88110 D1 -3.12117 -0.00011 -0.00005 0.00705 0.00699 -3.11418 D2 0.02710 0.00006 0.00004 0.00092 0.00096 0.02806 D3 -1.01326 0.00028 -0.00006 0.01552 0.01544 -0.99782 D4 2.13502 0.00044 0.00003 0.00940 0.00941 2.14443 D5 1.05696 -0.00038 -0.00005 0.00177 0.00176 1.05871 D6 -2.07795 -0.00021 0.00005 -0.00435 -0.00428 -2.08222 D7 -3.07983 -0.00007 0.00009 -0.05233 -0.05226 -3.13209 D8 -0.96907 -0.00005 0.00009 -0.05558 -0.05547 -1.02455 D9 1.06563 -0.00020 0.00010 -0.05833 -0.05823 1.00740 D10 0.05513 -0.00023 0.00000 -0.04626 -0.04628 0.00885 D11 2.16588 -0.00021 0.00000 -0.04951 -0.04949 2.11639 D12 -2.08260 -0.00036 0.00001 -0.05226 -0.05225 -2.13484 D13 -1.31935 -0.00012 0.00014 -0.05493 -0.05481 -1.37416 D14 1.84101 -0.00062 0.00002 -0.10269 -0.10266 1.73835 D15 2.85112 0.00046 0.00013 -0.04312 -0.04298 2.80814 D16 -0.27170 -0.00004 0.00001 -0.09088 -0.09083 -0.36254 D17 0.80080 -0.00029 0.00013 -0.05371 -0.05361 0.74719 D18 -2.32202 -0.00079 0.00001 -0.10147 -0.10146 -2.42349 D19 3.13098 -0.00032 -0.00006 -0.03545 -0.03552 3.09546 D20 -1.04839 -0.00003 -0.00007 -0.02893 -0.02904 -1.07743 D21 1.02248 -0.00060 -0.00005 -0.04061 -0.04064 0.98184 D22 -0.02975 0.00019 0.00006 0.01322 0.01329 -0.01646 D23 2.07406 0.00048 0.00005 0.01974 0.01978 2.09384 D24 -2.13825 -0.00008 0.00007 0.00807 0.00817 -2.13008 Item Value Threshold Converged? Maximum Force 0.002153 0.000450 NO RMS Force 0.000707 0.000300 NO Maximum Displacement 0.219579 0.001800 NO RMS Displacement 0.052682 0.001200 NO Predicted change in Energy=-2.085993D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003601 0.025923 0.034028 2 6 0 0.002683 -0.055983 1.537640 3 6 0 1.369206 -0.001135 2.206072 4 6 0 1.272158 -0.103736 3.716606 5 6 0 0.874592 1.140922 4.464236 6 1 0 0.795632 0.925183 5.530407 7 1 0 1.619469 1.925146 4.297969 8 1 0 -0.081988 1.502754 4.080607 9 8 0 1.482261 -1.174960 4.284527 10 1 0 1.975975 -0.830303 1.826921 11 1 0 1.866371 0.931019 1.909425 12 8 0 -1.032726 -0.161937 2.194775 13 1 0 -1.030234 0.005562 -0.333486 14 1 0 0.493326 0.944091 -0.292169 15 1 0 0.558286 -0.814881 -0.382670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505854 0.000000 3 C 2.569651 1.522233 0.000000 4 C 3.899456 2.522249 1.517122 0.000000 5 C 4.652009 3.279904 2.578418 1.505384 0.000000 6 H 5.626511 4.187319 3.498321 2.139071 1.090642 7 H 4.941923 3.762750 2.854684 2.138918 1.094300 8 H 4.308361 2.983876 2.807406 2.132373 1.092309 9 O 4.660113 3.314611 2.389691 1.230528 2.401014 10 H 2.804694 2.139424 1.095191 2.143401 3.471916 11 H 2.798769 2.141431 1.097307 2.165574 2.748589 12 O 2.400670 1.230904 2.407335 2.762580 3.238172 13 H 1.090622 2.138181 3.493811 4.660064 5.285408 14 H 1.093788 2.142214 2.811019 4.216017 4.775719 15 H 1.093757 2.138273 2.832201 4.221304 5.236192 6 7 8 9 10 6 H 0.000000 7 H 1.788165 0.000000 8 H 1.790454 1.766526 0.000000 9 O 2.536588 3.103171 3.107831 0.000000 10 H 4.265061 3.718289 3.841545 2.530290 0.000000 11 H 3.775980 2.598922 2.972712 3.197468 1.766657 12 O 3.956155 3.976617 2.689138 3.423221 3.103919 13 H 6.210050 5.670635 4.756571 5.388164 3.795170 14 H 5.830450 4.827012 4.445702 5.139506 3.136441 15 H 6.168358 5.526504 5.069736 4.771385 2.625333 11 12 13 14 15 11 H 0.000000 12 O 3.111389 0.000000 13 H 3.778549 2.533804 0.000000 14 H 2.594694 3.120421 1.789910 0.000000 15 H 3.164325 3.098528 1.788558 1.762495 0.000000 Stoichiometry C5H8O2 Framework group C1[X(C5H8O2)] Deg. of freedom 39 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 2.601300 -0.217423 0.292096 2 6 0 1.191977 0.112312 -0.123455 3 6 0 0.088623 -0.686079 0.556527 4 6 0 -1.290719 -0.291616 0.063097 5 6 0 -1.883420 0.973685 0.623365 6 1 0 -2.849850 1.169830 0.157491 7 1 0 -2.005994 0.875863 1.706370 8 1 0 -1.199824 1.805423 0.438843 9 8 0 -1.869905 -0.972756 -0.782356 10 1 0 0.253039 -1.749783 0.354176 11 1 0 0.170833 -0.542440 1.641282 12 8 0 0.939066 0.975363 -0.963874 13 1 0 3.303511 0.430022 -0.234374 14 1 0 2.711627 -0.089969 1.372816 15 1 0 2.816808 -1.265078 0.063447 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9938524 1.6124835 1.5277600 Standard basis: 6-31G(d) (6D, 7F) There are 121 symmetry adapted cartesian basis functions of A symmetry. There are 121 symmetry adapted basis functions of A symmetry. 121 basis functions, 228 primitive gaussians, 121 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 294.1926429948 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 15. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 2.601300 -0.217423 0.292096 2 C 2 1.9255 1.100 1.191977 0.112312 -0.123455 3 C 3 1.9255 1.100 0.088623 -0.686079 0.556527 4 C 4 1.9255 1.100 -1.290719 -0.291616 0.063097 5 C 5 1.9255 1.100 -1.883420 0.973685 0.623365 6 H 6 1.4430 1.100 -2.849850 1.169830 0.157491 7 H 7 1.4430 1.100 -2.005994 0.875863 1.706370 8 H 8 1.4430 1.100 -1.199824 1.805423 0.438843 9 O 9 1.7500 1.100 -1.869905 -0.972756 -0.782356 10 H 10 1.4430 1.100 0.253039 -1.749783 0.354176 11 H 11 1.4430 1.100 0.170833 -0.542440 1.641282 12 O 12 1.7500 1.100 0.939066 0.975363 -0.963874 13 H 13 1.4430 1.100 3.303511 0.430022 -0.234374 14 H 14 1.4430 1.100 2.711627 -0.089969 1.372816 15 H 15 1.4430 1.100 2.816808 -1.265078 0.063447 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 121 RedAO= T EigKep= 3.59D-03 NBF= 121 NBsUse= 121 1.00D-06 EigRej= -1.00D+00 NBFU= 121 Initial guess from the checkpoint file: "/scratch/webmo-13362/350784/Gau-14525.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999911 0.012436 0.002458 -0.004256 Ang= 1.53 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=32092261. 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=2 IEnd= 3246152. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 317. Iteration 1 A*A^-1 deviation from orthogonality is 5.69D-15 for 1094 923. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 393. Iteration 1 A^-1*A deviation from orthogonality is 7.52D-13 for 1057 934. Error on total polarization charges = 0.00562 SCF Done: E(RHF) = -343.736607161 A.U. after 12 cycles NFock= 12 Conv=0.63D-08 -V/T= 2.0026 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 8 121 NBasis= 121 NAE= 27 NBE= 27 NFC= 7 NFV= 0 NROrb= 114 NOA= 20 NOB= 20 NVA= 94 NVB= 94 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 8 to 27 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.4083011582D-01 E2= -0.1276567857D+00 alpha-beta T2 = 0.2348565912D+00 E2= -0.7350406366D+00 beta-beta T2 = 0.4083011582D-01 E2= -0.1276567857D+00 ANorm= 0.1147395670D+01 E2 = -0.9903542081D+00 EUMP2 = -0.34472696136954D+03 IDoAtm=111111111111111 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=32313793. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=5.94D-03 Max=8.85D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.16D-03 Max=1.38D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=6.93D-04 Max=1.09D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.62D-04 Max=2.04D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.69D-05 Max=1.08D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.20D-05 Max=1.51D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.90D-06 Max=2.84D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=9.12D-07 Max=1.76D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=2.92D-07 Max=7.40D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=6.29D-08 Max=8.11D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.38D-08 Max=1.03D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=5.13D-09 Max=6.90D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.91D-09 Max=2.36D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=6.71D-10 Max=6.51D-09 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=1.26D-10 Max=9.91D-10 NDo= 1 LinEq1: Iter= 15 NonCon= 0 RMS=2.02D-11 Max=1.54D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 15 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=2. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000318567 -0.000266596 0.000409090 2 6 -0.001536327 0.001502908 0.000964938 3 6 0.001319440 0.000963081 0.000501377 4 6 -0.003548348 -0.002615377 -0.000013250 5 6 0.001768557 -0.000402133 -0.000639767 6 1 -0.000142558 -0.000033801 -0.000151351 7 1 0.000023663 0.000564277 0.000182731 8 1 -0.000790347 0.000389896 -0.000132168 9 8 0.000764727 0.001006388 -0.000562464 10 1 0.000380385 -0.000446583 0.000212847 11 1 -0.000045254 0.000054764 -0.000504987 12 8 0.001285218 -0.000440180 0.000390207 13 1 0.000143460 -0.000089784 0.000124772 14 1 -0.000051610 0.000236504 -0.000221605 15 1 0.000110426 -0.000423365 -0.000560370 ------------------------------------------------------------------- Cartesian Forces: Max 0.003548348 RMS 0.000923151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003053265 RMS 0.000658010 Search for a local minimum. Step number 5 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 DE= -1.41D-04 DEPred=-2.09D-04 R= 6.78D-01 TightC=F SS= 1.41D+00 RLast= 2.43D-01 DXNew= 4.2426D-01 7.2939D-01 Trust test= 6.78D-01 RLast= 2.43D-01 DXMaxT set to 4.24D-01 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00276 0.00470 0.00534 0.00547 0.00811 Eigenvalues --- 0.02953 0.04824 0.06181 0.07105 0.07281 Eigenvalues --- 0.07392 0.07439 0.09534 0.13447 0.15507 Eigenvalues --- 0.16000 0.16000 0.16019 0.16185 0.16394 Eigenvalues --- 0.21164 0.24666 0.24999 0.25152 0.27595 Eigenvalues --- 0.30062 0.30520 0.30611 0.31226 0.32142 Eigenvalues --- 0.32163 0.32190 0.32232 0.32242 0.32287 Eigenvalues --- 0.33061 0.34235 0.95388 0.99796 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-5.94885678D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.77792 0.22208 Iteration 1 RMS(Cart)= 0.03630954 RMS(Int)= 0.00080536 Iteration 2 RMS(Cart)= 0.00092739 RMS(Int)= 0.00016136 Iteration 3 RMS(Cart)= 0.00000056 RMS(Int)= 0.00016136 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84565 0.00022 0.00058 -0.00179 -0.00122 2.84444 R2 2.06098 -0.00018 -0.00058 0.00023 -0.00035 2.06063 R3 2.06696 0.00024 -0.00034 0.00068 0.00033 2.06729 R4 2.06690 0.00059 -0.00040 0.00176 0.00137 2.06827 R5 2.87660 -0.00075 -0.00052 -0.00043 -0.00094 2.87566 R6 2.32607 -0.00083 -0.00079 0.00294 0.00215 2.32822 R7 2.86694 -0.00111 -0.00011 -0.00300 -0.00311 2.86384 R8 2.06961 0.00048 -0.00028 0.00113 0.00085 2.07046 R9 2.07361 0.00016 0.00006 -0.00069 -0.00063 2.07298 R10 2.84476 -0.00017 0.00029 -0.00198 -0.00169 2.84307 R11 2.32536 -0.00100 -0.00095 0.00324 0.00229 2.32765 R12 2.06101 -0.00013 -0.00042 -0.00015 -0.00057 2.06044 R13 2.06793 0.00039 -0.00028 0.00084 0.00056 2.06849 R14 2.06416 0.00087 -0.00035 0.00232 0.00197 2.06614 A1 1.91706 -0.00031 -0.00127 0.00133 0.00006 1.91712 A2 1.91936 0.00022 0.00098 -0.00199 -0.00100 1.91835 A3 1.91395 0.00055 0.00189 -0.00299 -0.00109 1.91285 A4 1.92073 -0.00008 -0.00136 0.00419 0.00283 1.92356 A5 1.91862 -0.00023 -0.00126 0.00309 0.00183 1.92044 A6 1.87370 -0.00014 0.00105 -0.00374 -0.00268 1.87102 A7 2.02667 0.00046 -0.00214 0.00812 0.00530 2.03197 A8 2.13441 0.00096 0.00107 0.00002 0.00041 2.13481 A9 2.12211 -0.00142 0.00107 -0.00818 -0.00778 2.11433 A10 1.95772 -0.00305 0.00120 -0.01704 -0.01585 1.94187 A11 1.89448 0.00118 0.00212 -0.00268 -0.00059 1.89389 A12 1.89508 0.00056 0.00011 0.00064 0.00079 1.89587 A13 1.90597 0.00035 -0.00119 0.00273 0.00147 1.90744 A14 1.93435 0.00141 -0.00173 0.01334 0.01160 1.94596 A15 1.87396 -0.00033 -0.00051 0.00355 0.00303 1.87698 A16 2.04368 -0.00095 -0.00215 0.00371 0.00136 2.04504 A17 2.10305 0.00024 0.00129 -0.00304 -0.00195 2.10109 A18 2.13607 0.00073 0.00091 0.00019 0.00089 2.13696 A19 1.91885 -0.00022 -0.00119 0.00193 0.00074 1.91958 A20 1.91484 0.00070 0.00129 -0.00056 0.00072 1.91557 A21 1.90788 0.00016 0.00196 -0.00610 -0.00414 1.90374 A22 1.91725 -0.00016 -0.00121 0.00435 0.00314 1.92039 A23 1.92352 -0.00018 -0.00131 0.00325 0.00193 1.92545 A24 1.88110 -0.00029 0.00052 -0.00302 -0.00250 1.87861 D1 -3.11418 -0.00021 -0.00155 -0.03438 -0.03601 3.13299 D2 0.02806 0.00017 -0.00021 0.03204 0.03191 0.05997 D3 -0.99782 -0.00037 -0.00343 -0.02959 -0.03309 -1.03091 D4 2.14443 0.00001 -0.00209 0.03683 0.03482 2.17925 D5 1.05871 -0.00008 -0.00039 -0.03714 -0.03761 1.02111 D6 -2.08222 0.00030 0.00095 0.02928 0.03030 -2.05192 D7 -3.13209 0.00050 0.01161 0.00247 0.01398 -3.11811 D8 -1.02455 -0.00021 0.01232 -0.00671 0.00554 -1.01901 D9 1.00740 0.00034 0.01293 -0.00359 0.00924 1.01664 D10 0.00885 0.00012 0.01028 -0.06344 -0.05307 -0.04422 D11 2.11639 -0.00058 0.01099 -0.07261 -0.06151 2.05488 D12 -2.13484 -0.00003 0.01160 -0.06950 -0.05782 -2.19266 D13 -1.37416 -0.00022 0.01217 -0.07236 -0.06014 -1.43429 D14 1.73835 0.00035 0.02280 -0.03966 -0.01685 1.72150 D15 2.80814 0.00003 0.00955 -0.05989 -0.05032 2.75782 D16 -0.36254 0.00060 0.02017 -0.02719 -0.00704 -0.36957 D17 0.74719 -0.00063 0.01191 -0.07391 -0.06201 0.68518 D18 -2.42349 -0.00006 0.02253 -0.04121 -0.01873 -2.44222 D19 3.09546 0.00014 0.00789 0.00246 0.01037 3.10582 D20 -1.07743 0.00025 0.00645 0.00872 0.01519 -1.06223 D21 0.98184 0.00040 0.00903 0.00111 0.01015 0.99198 D22 -0.01646 -0.00043 -0.00295 -0.03085 -0.03382 -0.05028 D23 2.09384 -0.00033 -0.00439 -0.02459 -0.02899 2.06485 D24 -2.13008 -0.00017 -0.00182 -0.03220 -0.03404 -2.16412 Item Value Threshold Converged? Maximum Force 0.003053 0.000450 NO RMS Force 0.000658 0.000300 NO Maximum Displacement 0.122792 0.001800 NO RMS Displacement 0.036308 0.001200 NO Predicted change in Energy=-1.188650D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005578 0.023485 0.028984 2 6 0 0.001226 -0.050274 1.532371 3 6 0 1.363653 0.012696 2.207281 4 6 0 1.236971 -0.103898 3.712947 5 6 0 0.891591 1.148093 4.472366 6 1 0 0.794843 0.924537 5.535146 7 1 0 1.670198 1.901625 4.317105 8 1 0 -0.045581 1.555063 4.083132 9 8 0 1.428146 -1.184468 4.272416 10 1 0 1.976952 -0.813398 1.830638 11 1 0 1.855684 0.949055 1.916614 12 8 0 -1.026956 -0.226916 2.187787 13 1 0 -1.029731 -0.039530 -0.340066 14 1 0 0.458004 0.958050 -0.300320 15 1 0 0.591989 -0.796453 -0.381509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505211 0.000000 3 C 2.572915 1.521735 0.000000 4 C 3.889954 2.506961 1.515478 0.000000 5 C 4.670471 3.297333 2.577320 1.504488 0.000000 6 H 5.636523 4.195509 3.497096 2.138589 1.090339 7 H 4.972286 3.788156 2.848400 2.138882 1.094599 8 H 4.333988 3.014247 2.807785 2.129350 1.093353 9 O 4.639120 3.290949 2.387916 1.231741 2.401814 10 H 2.806556 2.138881 1.095639 2.143373 3.464705 11 H 2.807868 2.141336 1.096974 2.172172 2.738788 12 O 2.401321 1.232043 2.402666 2.732510 3.284931 13 H 1.090439 2.137524 3.495710 4.644243 5.316148 14 H 1.093965 2.141056 2.828774 4.223842 4.796108 15 H 1.094481 2.137457 2.819933 4.202405 5.237473 6 7 8 9 10 6 H 0.000000 7 H 1.790131 0.000000 8 H 1.792267 1.765998 0.000000 9 O 2.538398 3.095893 3.116526 0.000000 10 H 4.259246 3.694315 3.843693 2.530051 0.000000 11 H 3.770910 2.589238 2.945481 3.206948 1.768711 12 O 3.981157 4.042193 2.780446 3.360076 3.081392 13 H 6.227087 5.722495 4.803745 5.350424 3.788267 14 H 5.845276 4.866248 4.452492 5.142128 3.160097 15 H 6.165206 5.524413 5.086172 4.744337 2.609982 11 12 13 14 15 11 H 0.000000 12 O 3.125069 0.000000 13 H 3.794144 2.534790 0.000000 14 H 2.620761 3.130483 1.791675 0.000000 15 H 3.150412 3.089763 1.790146 1.761483 0.000000 Stoichiometry C5H8O2 Framework group C1[X(C5H8O2)] Deg. of freedom 39 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 2.602300 -0.182603 0.312286 2 6 0 1.190323 0.122549 -0.110637 3 6 0 0.088758 -0.651927 0.598179 4 6 0 -1.278357 -0.278613 0.061238 5 6 0 -1.913913 0.970348 0.608639 6 1 0 -2.871842 1.146547 0.118572 7 1 0 -2.058466 0.868970 1.688904 8 1 0 -1.241142 1.816017 0.442376 9 8 0 -1.834359 -0.990335 -0.776318 10 1 0 0.259514 -1.722627 0.440482 11 1 0 0.163438 -0.460361 1.675712 12 8 0 0.931831 0.900055 -1.030744 13 1 0 3.300980 0.422268 -0.266536 14 1 0 2.723050 0.018970 1.380718 15 1 0 2.810027 -1.246063 0.158036 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0032712 1.6036059 1.5448856 Standard basis: 6-31G(d) (6D, 7F) There are 121 symmetry adapted cartesian basis functions of A symmetry. There are 121 symmetry adapted basis functions of A symmetry. 121 basis functions, 228 primitive gaussians, 121 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 294.3623320157 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 15. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 2.602300 -0.182603 0.312286 2 C 2 1.9255 1.100 1.190323 0.122549 -0.110637 3 C 3 1.9255 1.100 0.088758 -0.651927 0.598179 4 C 4 1.9255 1.100 -1.278357 -0.278613 0.061238 5 C 5 1.9255 1.100 -1.913913 0.970348 0.608639 6 H 6 1.4430 1.100 -2.871842 1.146547 0.118572 7 H 7 1.4430 1.100 -2.058466 0.868970 1.688904 8 H 8 1.4430 1.100 -1.241142 1.816017 0.442376 9 O 9 1.7500 1.100 -1.834359 -0.990335 -0.776318 10 H 10 1.4430 1.100 0.259514 -1.722627 0.440482 11 H 11 1.4430 1.100 0.163438 -0.460361 1.675712 12 O 12 1.7500 1.100 0.931831 0.900055 -1.030744 13 H 13 1.4430 1.100 3.300980 0.422268 -0.266536 14 H 14 1.4430 1.100 2.723050 0.018970 1.380718 15 H 15 1.4430 1.100 2.810027 -1.246063 0.158036 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 121 RedAO= T EigKep= 3.56D-03 NBF= 121 NBsUse= 121 1.00D-06 EigRej= -1.00D+00 NBFU= 121 Initial guess from the checkpoint file: "/scratch/webmo-13362/350784/Gau-14525.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999802 0.019455 0.002061 -0.003597 Ang= 2.28 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=32114119. 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=2 IEnd= 3287048. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 153. Iteration 1 A*A^-1 deviation from orthogonality is 6.22D-15 for 1211 153. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 205. Iteration 1 A^-1*A deviation from orthogonality is 8.60D-12 for 1135 1103. Error on total polarization charges = 0.00560 SCF Done: E(RHF) = -343.736248179 A.U. after 12 cycles NFock= 12 Conv=0.61D-08 -V/T= 2.0026 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 8 121 NBasis= 121 NAE= 27 NBE= 27 NFC= 7 NFV= 0 NROrb= 114 NOA= 20 NOB= 20 NVA= 94 NVB= 94 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 8 to 27 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.4084473713D-01 E2= -0.1276900942D+00 alpha-beta T2 = 0.2349415327D+00 E2= -0.7351916821D+00 beta-beta T2 = 0.4084473713D-01 E2= -0.1276900942D+00 ANorm= 0.1147445427D+01 E2 = -0.9905718706D+00 EUMP2 = -0.34472682004941D+03 IDoAtm=111111111111111 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=32357479. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=5.95D-03 Max=7.93D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.17D-03 Max=1.45D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=6.97D-04 Max=9.57D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.64D-04 Max=2.07D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.73D-05 Max=9.46D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.19D-05 Max=1.50D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.88D-06 Max=3.03D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=8.96D-07 Max=1.75D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=2.90D-07 Max=7.86D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=8.19D-08 Max=1.08D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=3.47D-08 Max=4.37D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=8.65D-09 Max=6.67D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.26D-09 Max=1.66D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=6.72D-10 Max=7.09D-09 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=1.23D-10 Max=7.58D-10 NDo= 1 LinEq1: Iter= 15 NonCon= 0 RMS=1.93D-11 Max=1.08D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 15 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=2. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000782661 0.002422736 0.000527380 2 6 -0.001803970 -0.007623657 0.000882181 3 6 -0.001365084 0.002867559 -0.000691609 4 6 0.004006624 -0.003109725 0.002036849 5 6 -0.001113156 -0.000622258 -0.001708802 6 1 -0.000252133 0.000137887 -0.000012347 7 1 0.000071860 0.000015978 0.000221034 8 1 -0.000570966 0.000793923 0.000593235 9 8 -0.001401324 0.002357451 -0.001448593 10 1 -0.000135731 -0.000207418 0.000213796 11 1 0.000690870 0.000019817 0.000415681 12 8 0.001622938 0.002894132 -0.000263337 13 1 0.000142532 0.000084619 -0.000084042 14 1 -0.000330555 0.000253670 -0.000726849 15 1 -0.000344567 -0.000284714 0.000045423 ------------------------------------------------------------------- Cartesian Forces: Max 0.007623657 RMS 0.001749517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002941105 RMS 0.000769216 Search for a local minimum. Step number 6 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 DE= 1.41D-04 DEPred=-1.19D-04 R=-1.19D+00 Trust test=-1.19D+00 RLast= 1.79D-01 DXMaxT set to 2.12D-01 ITU= -1 1 0 -1 1 0 Eigenvalues --- 0.00240 0.00468 0.00539 0.00548 0.02510 Eigenvalues --- 0.02920 0.04857 0.05898 0.07097 0.07317 Eigenvalues --- 0.07389 0.07466 0.09405 0.13401 0.15039 Eigenvalues --- 0.16000 0.16000 0.16159 0.16380 0.16551 Eigenvalues --- 0.19559 0.24539 0.24990 0.25096 0.27790 Eigenvalues --- 0.30054 0.30430 0.30608 0.31191 0.32083 Eigenvalues --- 0.32146 0.32190 0.32230 0.32238 0.32272 Eigenvalues --- 0.32625 0.33042 0.93163 0.99898 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-1.02159541D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.31068 0.65963 0.02969 Iteration 1 RMS(Cart)= 0.02538400 RMS(Int)= 0.00030366 Iteration 2 RMS(Cart)= 0.00042199 RMS(Int)= 0.00004320 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00004320 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84444 0.00036 0.00092 -0.00045 0.00046 2.84490 R2 2.06063 -0.00011 0.00016 -0.00055 -0.00039 2.06025 R3 2.06729 0.00030 -0.00028 0.00053 0.00025 2.06755 R4 2.06827 0.00000 -0.00100 0.00131 0.00031 2.06858 R5 2.87566 -0.00013 0.00058 -0.00141 -0.00083 2.87483 R6 2.32822 -0.00191 -0.00159 0.00098 -0.00061 2.32761 R7 2.86384 -0.00034 0.00213 -0.00334 -0.00121 2.86262 R8 2.07046 0.00001 -0.00062 0.00086 0.00024 2.07070 R9 2.07298 0.00022 0.00044 -0.00028 0.00016 2.07314 R10 2.84307 0.00023 0.00121 -0.00120 0.00000 2.84307 R11 2.32765 -0.00294 -0.00171 0.00078 -0.00093 2.32672 R12 2.06044 -0.00002 0.00034 -0.00061 -0.00027 2.06017 R13 2.06849 0.00003 -0.00043 0.00058 0.00015 2.06864 R14 2.06614 0.00057 -0.00141 0.00239 0.00098 2.06712 A1 1.91712 -0.00011 -0.00021 -0.00105 -0.00126 1.91587 A2 1.91835 0.00110 0.00082 0.00144 0.00226 1.92062 A3 1.91285 -0.00022 0.00101 -0.00011 0.00090 1.91375 A4 1.92356 -0.00057 -0.00213 0.00089 -0.00124 1.92232 A5 1.92044 -0.00018 -0.00143 0.00012 -0.00131 1.91913 A6 1.87102 -0.00001 0.00199 -0.00128 0.00070 1.87172 A7 2.03197 0.00024 -0.00394 0.00511 0.00117 2.03314 A8 2.13481 0.00068 -0.00014 0.00257 0.00243 2.13724 A9 2.11433 -0.00081 0.00551 -0.00710 -0.00159 2.11274 A10 1.94187 -0.00143 0.01109 -0.01648 -0.00538 1.93649 A11 1.89389 0.00045 0.00069 0.00121 0.00192 1.89581 A12 1.89587 0.00097 -0.00053 0.00250 0.00193 1.89780 A13 1.90744 0.00015 -0.00118 0.00025 -0.00088 1.90657 A14 1.94596 0.00006 -0.00823 0.00998 0.00176 1.94771 A15 1.87698 -0.00014 -0.00215 0.00301 0.00088 1.87786 A16 2.04504 -0.00110 -0.00122 -0.00112 -0.00231 2.04273 A17 2.10109 0.00052 0.00152 -0.00067 0.00088 2.10197 A18 2.13696 0.00059 -0.00049 0.00184 0.00137 2.13833 A19 1.91958 -0.00010 -0.00067 -0.00024 -0.00091 1.91868 A20 1.91557 -0.00005 -0.00033 0.00136 0.00104 1.91660 A21 1.90374 0.00142 0.00312 -0.00034 0.00278 1.90652 A22 1.92039 -0.00017 -0.00233 0.00164 -0.00068 1.91971 A23 1.92545 -0.00074 -0.00151 -0.00028 -0.00179 1.92366 A24 1.87861 -0.00035 0.00179 -0.00218 -0.00039 1.87822 D1 3.13299 0.00078 0.02461 0.00344 0.02815 -3.12204 D2 0.05997 -0.00094 -0.02202 -0.00598 -0.02809 0.03188 D3 -1.03091 0.00071 0.02235 0.00480 0.02725 -1.00366 D4 2.17925 -0.00102 -0.02428 -0.00462 -0.02899 2.15026 D5 1.02111 0.00122 0.02587 0.00403 0.02999 1.05110 D6 -2.05192 -0.00050 -0.02076 -0.00539 -0.02625 -2.07817 D7 -3.11811 -0.00076 -0.00809 -0.01421 -0.02219 -3.14030 D8 -1.01901 -0.00117 -0.00217 -0.02325 -0.02534 -1.04435 D9 1.01664 -0.00056 -0.00464 -0.01766 -0.02219 0.99444 D10 -0.04422 0.00100 0.03796 -0.00451 0.03336 -0.01086 D11 2.05488 0.00060 0.04387 -0.01355 0.03022 2.08509 D12 -2.19266 0.00120 0.04141 -0.00795 0.03337 -2.15929 D13 -1.43429 0.00051 0.04308 -0.01217 0.03088 -1.40341 D14 1.72150 -0.00041 0.01467 -0.01634 -0.00168 1.71982 D15 2.75782 0.00075 0.03596 -0.00352 0.03242 2.79024 D16 -0.36957 -0.00017 0.00755 -0.00769 -0.00014 -0.36971 D17 0.68518 0.00079 0.04434 -0.01354 0.03081 0.71599 D18 -2.44222 -0.00012 0.01592 -0.01772 -0.00175 -2.44396 D19 3.10582 -0.00045 -0.00609 -0.01470 -0.02080 3.08502 D20 -1.06223 -0.00075 -0.00961 -0.01194 -0.02156 -1.08380 D21 0.99198 -0.00037 -0.00579 -0.01399 -0.01979 0.97219 D22 -0.05028 0.00049 0.02292 -0.01045 0.01248 -0.03780 D23 2.06485 0.00018 0.01940 -0.00769 0.01172 2.07657 D24 -2.16412 0.00056 0.02322 -0.00974 0.01350 -2.15063 Item Value Threshold Converged? Maximum Force 0.002941 0.000450 NO RMS Force 0.000769 0.000300 NO Maximum Displacement 0.059646 0.001800 NO RMS Displacement 0.025432 0.001200 NO Predicted change in Energy=-2.206137D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009192 0.029793 0.039666 2 6 0 0.013481 -0.063640 1.542049 3 6 0 1.380935 0.001970 2.205448 4 6 0 1.258070 -0.104987 3.711499 5 6 0 0.876547 1.144830 4.457077 6 1 0 0.765550 0.924809 5.519055 7 1 0 1.643658 1.912180 4.312040 8 1 0 -0.061856 1.534086 4.051569 9 8 0 1.446907 -1.181870 4.277746 10 1 0 1.990726 -0.828796 1.833037 11 1 0 1.873564 0.935277 1.905784 12 8 0 -1.011510 -0.199637 2.211399 13 1 0 -1.038820 -0.008520 -0.316719 14 1 0 0.467665 0.959279 -0.285470 15 1 0 0.565686 -0.797109 -0.389289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505456 0.000000 3 C 2.573682 1.521294 0.000000 4 C 3.886706 2.501445 1.514836 0.000000 5 C 4.641267 3.271494 2.574950 1.504489 0.000000 6 H 5.605799 4.166439 3.494327 2.137829 1.090196 7 H 4.952623 3.772823 2.855810 2.139693 1.094679 8 H 4.284978 2.975919 2.799498 2.131762 1.093872 9 O 4.642162 3.284689 2.387519 1.231248 2.402291 10 H 2.820111 2.140008 1.095767 2.142266 3.467301 11 H 2.801262 2.142440 1.097061 2.172922 2.747190 12 O 2.402854 1.231719 2.400933 2.722178 3.227293 13 H 1.090235 2.136678 3.495233 4.638055 5.271430 14 H 1.094098 2.143006 2.820492 4.211077 4.763755 15 H 1.094648 2.138451 2.834752 4.216028 5.230203 6 7 8 9 10 6 H 0.000000 7 H 1.789653 0.000000 8 H 1.791462 1.766233 0.000000 9 O 2.538344 3.100489 3.115114 0.000000 10 H 4.261797 3.711988 3.836428 2.529229 0.000000 11 H 3.779356 2.607156 2.951070 3.207888 1.769455 12 O 3.919555 3.990286 2.700715 3.358331 3.090699 13 H 6.179249 5.684205 4.734557 5.353941 3.804267 14 H 5.812266 4.840256 4.406893 5.134820 3.163068 15 H 6.157392 5.532157 5.054651 4.765061 2.640166 11 12 13 14 15 11 H 0.000000 12 O 3.115299 0.000000 13 H 3.783154 2.535478 0.000000 14 H 2.603598 3.124965 1.790841 0.000000 15 H 3.158966 3.099694 1.789296 1.762182 0.000000 Stoichiometry C5H8O2 Framework group C1[X(C5H8O2)] Deg. of freedom 39 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 2.599827 -0.185146 0.296220 2 6 0 1.183789 0.107278 -0.122972 3 6 0 0.090354 -0.677235 0.586446 4 6 0 -1.278880 -0.287285 0.068889 5 6 0 -1.881980 0.977881 0.615800 6 1 0 -2.835228 1.177246 0.125803 7 1 0 -2.029440 0.881770 1.696235 8 1 0 -1.190058 1.808479 0.448747 9 8 0 -1.846252 -0.979212 -0.776864 10 1 0 0.253482 -1.745758 0.406575 11 1 0 0.177694 -0.505651 1.666480 12 8 0 0.910244 0.925933 -1.001669 13 1 0 3.288435 0.447864 -0.263897 14 1 0 2.716596 -0.010868 1.370018 15 1 0 2.827914 -1.239799 0.111995 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9992499 1.6206308 1.5495246 Standard basis: 6-31G(d) (6D, 7F) There are 121 symmetry adapted cartesian basis functions of A symmetry. There are 121 symmetry adapted basis functions of A symmetry. 121 basis functions, 228 primitive gaussians, 121 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 294.7727830404 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 15. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 2.599827 -0.185146 0.296220 2 C 2 1.9255 1.100 1.183789 0.107278 -0.122972 3 C 3 1.9255 1.100 0.090354 -0.677235 0.586446 4 C 4 1.9255 1.100 -1.278880 -0.287285 0.068889 5 C 5 1.9255 1.100 -1.881980 0.977881 0.615800 6 H 6 1.4430 1.100 -2.835228 1.177246 0.125803 7 H 7 1.4430 1.100 -2.029440 0.881770 1.696235 8 H 8 1.4430 1.100 -1.190058 1.808479 0.448747 9 O 9 1.7500 1.100 -1.846252 -0.979212 -0.776864 10 H 10 1.4430 1.100 0.253482 -1.745758 0.406575 11 H 11 1.4430 1.100 0.177694 -0.505651 1.666480 12 O 12 1.7500 1.100 0.910244 0.925933 -1.001669 13 H 13 1.4430 1.100 3.288435 0.447864 -0.263897 14 H 14 1.4430 1.100 2.716596 -0.010868 1.370018 15 H 15 1.4430 1.100 2.827914 -1.239799 0.111995 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 121 RedAO= T EigKep= 3.56D-03 NBF= 121 NBsUse= 121 1.00D-06 EigRej= -1.00D+00 NBFU= 121 Initial guess from the checkpoint file: "/scratch/webmo-13362/350784/Gau-14525.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 -0.007487 -0.002584 0.001336 Ang= -0.92 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=32103257. 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=2 IEnd= 3266568. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 759. Iteration 1 A*A^-1 deviation from orthogonality is 4.59D-15 for 1227 228. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 1194. Iteration 1 A^-1*A deviation from orthogonality is 9.23D-10 for 949 937. Iteration 2 A*A^-1 deviation from unit magnitude is 8.44D-15 for 166. Iteration 2 A*A^-1 deviation from orthogonality is 7.36D-15 for 1268 199. Iteration 2 A^-1*A deviation from unit magnitude is 2.00D-15 for 32. Iteration 2 A^-1*A deviation from orthogonality is 6.97D-16 for 952 101. Error on total polarization charges = 0.00561 SCF Done: E(RHF) = -343.736446113 A.U. after 12 cycles NFock= 12 Conv=0.42D-08 -V/T= 2.0026 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 8 121 NBasis= 121 NAE= 27 NBE= 27 NFC= 7 NFV= 0 NROrb= 114 NOA= 20 NOB= 20 NVA= 94 NVB= 94 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 8 to 27 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.4084671329D-01 E2= -0.1277105781D+00 alpha-beta T2 = 0.2348837599D+00 E2= -0.7351696383D+00 beta-beta T2 = 0.4084671329D-01 E2= -0.1277105781D+00 ANorm= 0.1147421974D+01 E2 = -0.9905907946D+00 EUMP2 = -0.34472703690781D+03 IDoAtm=111111111111111 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=32335646. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=5.95D-03 Max=8.42D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.17D-03 Max=1.41D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=6.96D-04 Max=1.03D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.64D-04 Max=2.06D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.74D-05 Max=1.01D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.20D-05 Max=1.50D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.87D-06 Max=2.91D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=9.05D-07 Max=1.79D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=2.93D-07 Max=7.77D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=6.68D-08 Max=9.00D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.12D-08 Max=3.23D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=7.82D-09 Max=7.24D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.23D-09 Max=1.54D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=6.78D-10 Max=7.02D-09 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=1.26D-10 Max=7.60D-10 NDo= 1 LinEq1: Iter= 15 NonCon= 0 RMS=1.99D-11 Max=1.13D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 15 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=2. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000754000 -0.000159299 0.000397591 2 6 -0.001928369 -0.000102913 0.001115655 3 6 0.000227354 0.000409462 -0.000729514 4 6 0.000019599 -0.002906301 0.001456510 5 6 -0.000027760 0.000095373 -0.001181242 6 1 -0.000107481 0.000140101 0.000188951 7 1 0.000124540 0.000077587 0.000292171 8 1 -0.000015453 0.000158958 0.000506180 9 8 -0.000037283 0.002103498 -0.000904919 10 1 0.000178956 -0.000028352 0.000125865 11 1 0.000248156 0.000003857 0.000197747 12 8 0.001153093 0.000168144 -0.001022630 13 1 -0.000046169 -0.000017742 -0.000164937 14 1 -0.000285205 0.000159132 -0.000089423 15 1 -0.000257977 -0.000101507 -0.000188006 ------------------------------------------------------------------- Cartesian Forces: Max 0.002906301 RMS 0.000774037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002260161 RMS 0.000403764 Search for a local minimum. Step number 7 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 DE= -2.17D-04 DEPred=-2.21D-04 R= 9.83D-01 TightC=F SS= 1.41D+00 RLast= 1.20D-01 DXNew= 3.5676D-01 3.5915D-01 Trust test= 9.83D-01 RLast= 1.20D-01 DXMaxT set to 3.57D-01 ITU= 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00344 0.00468 0.00536 0.00550 0.02950 Eigenvalues --- 0.03020 0.04959 0.06342 0.07308 0.07333 Eigenvalues --- 0.07438 0.07504 0.09674 0.13440 0.15969 Eigenvalues --- 0.16000 0.16019 0.16323 0.16410 0.16500 Eigenvalues --- 0.18987 0.24810 0.25039 0.25312 0.26545 Eigenvalues --- 0.30032 0.30529 0.30620 0.31604 0.32044 Eigenvalues --- 0.32148 0.32188 0.32211 0.32241 0.32265 Eigenvalues --- 0.32452 0.33999 0.96696 1.00028 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-1.44108459D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.82624 0.03088 -0.01912 0.16201 Iteration 1 RMS(Cart)= 0.00489915 RMS(Int)= 0.00001949 Iteration 2 RMS(Cart)= 0.00001806 RMS(Int)= 0.00001172 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001172 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84490 0.00004 0.00052 -0.00008 0.00044 2.84534 R2 2.06025 0.00010 -0.00031 0.00084 0.00053 2.06078 R3 2.06755 0.00004 -0.00034 0.00063 0.00029 2.06783 R4 2.06858 0.00001 -0.00054 0.00065 0.00011 2.06870 R5 2.87483 0.00053 -0.00010 0.00146 0.00136 2.87619 R6 2.32761 -0.00153 -0.00078 -0.00103 -0.00181 2.32580 R7 2.86262 0.00039 0.00057 0.00086 0.00143 2.86406 R8 2.07070 0.00008 -0.00037 0.00071 0.00034 2.07104 R9 2.07314 0.00006 0.00011 0.00031 0.00041 2.07356 R10 2.84307 0.00030 0.00045 0.00068 0.00113 2.84421 R11 2.32672 -0.00226 -0.00086 -0.00157 -0.00243 2.32429 R12 2.06017 0.00017 -0.00018 0.00092 0.00074 2.06091 R13 2.06864 0.00010 -0.00031 0.00069 0.00038 2.06902 R14 2.06712 -0.00012 -0.00071 0.00051 -0.00020 2.06692 A1 1.91587 0.00003 -0.00071 0.00029 -0.00043 1.91544 A2 1.92062 0.00011 0.00046 0.00051 0.00098 1.92159 A3 1.91375 0.00029 0.00138 0.00085 0.00224 1.91599 A4 1.92232 -0.00023 -0.00118 -0.00132 -0.00250 1.91982 A5 1.91913 -0.00027 -0.00095 -0.00142 -0.00237 1.91676 A6 1.87172 0.00007 0.00103 0.00110 0.00214 1.87386 A7 2.03314 -0.00023 -0.00252 0.00117 -0.00134 2.03180 A8 2.13724 -0.00015 0.00030 -0.00078 -0.00047 2.13678 A9 2.11274 0.00038 0.00217 -0.00038 0.00180 2.11453 A10 1.93649 0.00001 0.00407 -0.00206 0.00203 1.93851 A11 1.89581 0.00013 0.00130 0.00023 0.00154 1.89735 A12 1.89780 0.00024 -0.00037 0.00230 0.00191 1.89971 A13 1.90657 -0.00014 -0.00093 -0.00068 -0.00157 1.90500 A14 1.94771 -0.00019 -0.00323 0.00018 -0.00304 1.94467 A15 1.87786 -0.00004 -0.00095 0.00009 -0.00084 1.87702 A16 2.04273 -0.00044 -0.00136 -0.00041 -0.00174 2.04099 A17 2.10197 0.00035 0.00107 0.00049 0.00158 2.10355 A18 2.13833 0.00009 0.00030 -0.00007 0.00026 2.13859 A19 1.91868 0.00003 -0.00082 0.00032 -0.00050 1.91818 A20 1.91660 0.00012 0.00065 -0.00006 0.00060 1.91721 A21 1.90652 0.00066 0.00154 0.00326 0.00480 1.91132 A22 1.91971 -0.00026 -0.00121 -0.00156 -0.00278 1.91694 A23 1.92366 -0.00043 -0.00092 -0.00221 -0.00313 1.92053 A24 1.87822 -0.00011 0.00080 0.00027 0.00108 1.87930 D1 -3.12204 -0.00002 -0.00088 -0.00251 -0.00339 -3.12543 D2 0.03188 0.00001 0.00017 -0.00280 -0.00263 0.02925 D3 -1.00366 -0.00021 -0.00251 -0.00364 -0.00615 -1.00981 D4 2.15026 -0.00018 -0.00146 -0.00393 -0.00539 2.14487 D5 1.05110 0.00011 -0.00012 -0.00148 -0.00161 1.04949 D6 -2.07817 0.00015 0.00092 -0.00177 -0.00085 -2.07901 D7 -3.14030 0.00003 0.01033 -0.00520 0.00514 -3.13517 D8 -1.04435 -0.00005 0.01260 -0.00715 0.00543 -1.03892 D9 0.99444 0.00010 0.01197 -0.00565 0.00633 1.00077 D10 -0.01086 0.00000 0.00928 -0.00492 0.00437 -0.00649 D11 2.08509 -0.00009 0.01156 -0.00687 0.00466 2.08976 D12 -2.15929 0.00007 0.01093 -0.00537 0.00556 -2.15373 D13 -1.40341 -0.00013 0.01211 -0.00791 0.00419 -1.39923 D14 1.71982 0.00007 0.01933 -0.00737 0.01195 1.73177 D15 2.79024 -0.00020 0.00852 -0.00649 0.00203 2.79227 D16 -0.36971 -0.00001 0.01574 -0.00594 0.00979 -0.35992 D17 0.71599 0.00006 0.01219 -0.00628 0.00594 0.72192 D18 -2.44396 0.00025 0.01942 -0.00574 0.01370 -2.43027 D19 3.08502 0.00012 0.00789 -0.00599 0.00190 3.08692 D20 -1.08380 -0.00011 0.00628 -0.00776 -0.00148 -1.08527 D21 0.97219 0.00022 0.00857 -0.00554 0.00304 0.97523 D22 -0.03780 -0.00008 0.00051 -0.00655 -0.00605 -0.04385 D23 2.07657 -0.00031 -0.00110 -0.00832 -0.00942 2.06715 D24 -2.15063 0.00002 0.00119 -0.00610 -0.00491 -2.15554 Item Value Threshold Converged? Maximum Force 0.002260 0.000450 NO RMS Force 0.000404 0.000300 NO Maximum Displacement 0.020525 0.001800 NO RMS Displacement 0.004896 0.001200 NO Predicted change in Energy=-1.469127D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008208 0.028565 0.038150 2 6 0 0.011206 -0.060100 1.541100 3 6 0 1.379227 0.001559 2.205364 4 6 0 1.258586 -0.106861 3.712254 5 6 0 0.875332 1.143427 4.457363 6 1 0 0.767727 0.923981 5.520213 7 1 0 1.641433 1.912100 4.312478 8 1 0 -0.065510 1.532802 4.057948 9 8 0 1.457768 -1.179980 4.279309 10 1 0 1.988725 -0.829584 1.832793 11 1 0 1.875365 0.934357 1.909126 12 8 0 -1.015107 -0.189871 2.207893 13 1 0 -1.037552 -0.009668 -0.319921 14 1 0 0.467856 0.957608 -0.289911 15 1 0 0.564560 -0.800671 -0.389270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505688 0.000000 3 C 2.573426 1.522015 0.000000 4 C 3.888720 2.504406 1.515594 0.000000 5 C 4.642521 3.271052 2.574738 1.505089 0.000000 6 H 5.608641 4.168222 3.494712 2.138292 1.090589 7 H 4.953675 3.771969 2.856370 2.140804 1.094879 8 H 4.292410 2.979555 2.804289 2.135703 1.093768 9 O 4.647267 3.293092 2.388190 1.229963 2.401907 10 H 2.818671 2.141908 1.095945 2.141916 3.467100 11 H 2.805148 2.144638 1.097279 2.171594 2.745412 12 O 2.401945 1.230760 2.401976 2.727576 3.226695 13 H 1.090516 2.136782 3.495428 4.641135 5.273632 14 H 1.094250 2.144029 2.823300 4.216120 4.768352 15 H 1.094708 2.140321 2.835381 4.217291 5.231248 6 7 8 9 10 6 H 0.000000 7 H 1.788396 0.000000 8 H 1.789739 1.767005 0.000000 9 O 2.538238 3.097707 3.119064 0.000000 10 H 4.261794 3.712988 3.840841 2.527871 0.000000 11 H 3.777157 2.605150 2.956783 3.203525 1.769227 12 O 3.923089 3.988078 2.700378 3.374343 3.094016 13 H 6.183680 5.685884 4.742343 5.361825 3.803261 14 H 5.817954 4.844618 4.418054 5.140718 3.164328 15 H 6.159358 5.534006 5.061604 4.768367 2.639441 11 12 13 14 15 11 H 0.000000 12 O 3.115762 0.000000 13 H 3.787469 2.534328 0.000000 14 H 2.611012 3.123285 1.789631 0.000000 15 H 3.164041 3.100594 1.788088 1.763737 0.000000 Stoichiometry C5H8O2 Framework group C1[X(C5H8O2)] Deg. of freedom 39 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 2.600442 -0.193292 0.294263 2 6 0 1.185449 0.109256 -0.122098 3 6 0 0.089646 -0.679828 0.580107 4 6 0 -1.280337 -0.287231 0.064314 5 6 0 -1.880400 0.977527 0.617130 6 1 0 -2.835210 1.179165 0.130237 7 1 0 -2.028076 0.877659 1.697397 8 1 0 -1.191930 1.811180 0.451723 9 8 0 -1.853113 -0.978691 -0.776293 10 1 0 0.251275 -1.747742 0.394282 11 1 0 0.172640 -0.516039 1.661914 12 8 0 0.916156 0.937248 -0.991973 13 1 0 3.291712 0.440893 -0.261778 14 1 0 2.720310 -0.025237 1.368866 15 1 0 2.826140 -1.246935 0.101182 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9997994 1.6194165 1.5443285 Standard basis: 6-31G(d) (6D, 7F) There are 121 symmetry adapted cartesian basis functions of A symmetry. There are 121 symmetry adapted basis functions of A symmetry. 121 basis functions, 228 primitive gaussians, 121 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 294.6643177595 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 15. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 2.600442 -0.193292 0.294263 2 C 2 1.9255 1.100 1.185449 0.109256 -0.122098 3 C 3 1.9255 1.100 0.089646 -0.679828 0.580107 4 C 4 1.9255 1.100 -1.280337 -0.287231 0.064314 5 C 5 1.9255 1.100 -1.880400 0.977527 0.617130 6 H 6 1.4430 1.100 -2.835210 1.179165 0.130237 7 H 7 1.4430 1.100 -2.028076 0.877659 1.697397 8 H 8 1.4430 1.100 -1.191930 1.811180 0.451723 9 O 9 1.7500 1.100 -1.853113 -0.978691 -0.776293 10 H 10 1.4430 1.100 0.251275 -1.747742 0.394282 11 H 11 1.4430 1.100 0.172640 -0.516039 1.661914 12 O 12 1.7500 1.100 0.916156 0.937248 -0.991973 13 H 13 1.4430 1.100 3.291712 0.440893 -0.261778 14 H 14 1.4430 1.100 2.720310 -0.025237 1.368866 15 H 15 1.4430 1.100 2.826140 -1.246935 0.101182 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 121 RedAO= T EigKep= 3.57D-03 NBF= 121 NBsUse= 121 1.00D-06 EigRej= -1.00D+00 NBFU= 121 Initial guess from the checkpoint file: "/scratch/webmo-13362/350784/Gau-14525.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002694 0.000031 0.000641 Ang= -0.32 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=32100533. 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=2 IEnd= 3261458. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1095. Iteration 1 A*A^-1 deviation from orthogonality is 3.46D-15 for 1140 653. Iteration 1 A^-1*A deviation from unit magnitude is 5.22D-15 for 1095. Iteration 1 A^-1*A deviation from orthogonality is 1.44D-11 for 1090 1079. Error on total polarization charges = 0.00561 SCF Done: E(RHF) = -343.736689239 A.U. after 11 cycles NFock= 11 Conv=0.92D-08 -V/T= 2.0026 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 8 121 NBasis= 121 NAE= 27 NBE= 27 NFC= 7 NFV= 0 NROrb= 114 NOA= 20 NOB= 20 NVA= 94 NVB= 94 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 8 to 27 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.4082316260D-01 E2= -0.1276682171D+00 alpha-beta T2 = 0.2347985529D+00 E2= -0.7350297004D+00 beta-beta T2 = 0.4082316260D-01 E2= -0.1276682171D+00 ANorm= 0.1147364318D+01 E2 = -0.9903661346D+00 EUMP2 = -0.34472705537362D+03 IDoAtm=111111111111111 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=32330191. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=5.94D-03 Max=8.38D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.16D-03 Max=1.41D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=6.92D-04 Max=1.02D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.62D-04 Max=2.04D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.69D-05 Max=1.01D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.19D-05 Max=1.50D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.87D-06 Max=2.89D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=9.02D-07 Max=1.79D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=2.89D-07 Max=7.69D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=6.48D-08 Max=9.04D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.84D-08 Max=2.27D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=7.38D-09 Max=9.36D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.19D-09 Max=1.62D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=6.79D-10 Max=6.98D-09 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=1.25D-10 Max=7.60D-10 NDo= 1 LinEq1: Iter= 15 NonCon= 0 RMS=1.99D-11 Max=1.16D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 15 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=2. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000193505 -0.000057079 0.000010798 2 6 -0.000349871 -0.000024322 0.000156275 3 6 0.000098877 0.000156660 -0.000283350 4 6 0.000050194 -0.000637842 0.000384541 5 6 -0.000169612 0.000053157 -0.000261676 6 1 -0.000020771 0.000041712 0.000015917 7 1 0.000035825 -0.000068059 0.000068539 8 1 0.000091563 0.000022718 0.000099244 9 8 -0.000026599 0.000490907 -0.000172881 10 1 -0.000033836 0.000019579 0.000020903 11 1 -0.000005235 -0.000061509 0.000046817 12 8 0.000270998 0.000035054 -0.000095741 13 1 0.000013141 -0.000003892 -0.000010207 14 1 -0.000085801 -0.000020941 0.000018846 15 1 -0.000062379 0.000053859 0.000001975 ------------------------------------------------------------------- Cartesian Forces: Max 0.000637842 RMS 0.000174520 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000511066 RMS 0.000095509 Search for a local minimum. Step number 8 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 DE= -1.85D-05 DEPred=-1.47D-05 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 3.19D-02 DXNew= 6.0000D-01 9.5720D-02 Trust test= 1.26D+00 RLast= 3.19D-02 DXMaxT set to 3.57D-01 ITU= 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00356 0.00455 0.00489 0.00545 0.02985 Eigenvalues --- 0.03011 0.04966 0.06372 0.06944 0.07316 Eigenvalues --- 0.07416 0.07500 0.09668 0.13407 0.15405 Eigenvalues --- 0.15980 0.16020 0.16181 0.16430 0.16567 Eigenvalues --- 0.19049 0.24342 0.24837 0.25385 0.26077 Eigenvalues --- 0.30170 0.30596 0.30700 0.31825 0.32142 Eigenvalues --- 0.32176 0.32188 0.32239 0.32261 0.32315 Eigenvalues --- 0.33762 0.35623 0.89980 0.99866 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.10949064D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.35094 -0.22583 -0.02844 -0.06822 -0.02845 Iteration 1 RMS(Cart)= 0.00659074 RMS(Int)= 0.00003117 Iteration 2 RMS(Cart)= 0.00003232 RMS(Int)= 0.00000511 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000511 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84534 -0.00002 0.00002 -0.00016 -0.00014 2.84520 R2 2.06078 -0.00001 0.00018 -0.00010 0.00008 2.06086 R3 2.06783 -0.00006 0.00021 -0.00033 -0.00012 2.06771 R4 2.06870 -0.00008 0.00026 -0.00042 -0.00016 2.06854 R5 2.87619 -0.00002 0.00035 -0.00022 0.00013 2.87632 R6 2.32580 -0.00028 -0.00040 -0.00011 -0.00052 2.32528 R7 2.86406 0.00015 0.00007 0.00062 0.00068 2.86474 R8 2.07104 -0.00004 0.00027 -0.00029 -0.00002 2.07101 R9 2.07356 -0.00007 0.00010 -0.00035 -0.00025 2.07330 R10 2.84421 0.00001 0.00020 -0.00008 0.00012 2.84433 R11 2.32429 -0.00051 -0.00062 -0.00031 -0.00094 2.32335 R12 2.06091 0.00001 0.00023 -0.00005 0.00018 2.06109 R13 2.06902 -0.00003 0.00024 -0.00025 -0.00001 2.06901 R14 2.06692 -0.00011 0.00029 -0.00056 -0.00027 2.06665 A1 1.91544 0.00000 -0.00014 -0.00002 -0.00016 1.91528 A2 1.92159 -0.00001 0.00040 -0.00030 0.00010 1.92169 A3 1.91599 0.00006 0.00055 0.00020 0.00074 1.91673 A4 1.91982 -0.00003 -0.00059 -0.00015 -0.00074 1.91908 A5 1.91676 -0.00003 -0.00066 0.00015 -0.00051 1.91626 A6 1.87386 0.00002 0.00044 0.00013 0.00057 1.87443 A7 2.03180 -0.00002 0.00046 -0.00013 0.00032 2.03212 A8 2.13678 0.00009 0.00004 0.00041 0.00044 2.13722 A9 2.11453 -0.00007 -0.00046 -0.00028 -0.00076 2.11377 A10 1.93851 -0.00018 -0.00165 -0.00064 -0.00229 1.93623 A11 1.89735 0.00004 0.00045 -0.00026 0.00018 1.89753 A12 1.89971 0.00009 0.00097 0.00029 0.00127 1.90098 A13 1.90500 0.00005 -0.00036 0.00047 0.00010 1.90510 A14 1.94467 0.00002 0.00050 -0.00011 0.00039 1.94507 A15 1.87702 -0.00002 0.00017 0.00027 0.00043 1.87745 A16 2.04099 -0.00018 -0.00049 -0.00058 -0.00109 2.03990 A17 2.10355 0.00016 0.00031 0.00064 0.00094 2.10449 A18 2.13859 0.00002 0.00023 -0.00005 0.00016 2.13875 A19 1.91818 0.00003 -0.00006 0.00023 0.00017 1.91835 A20 1.91721 -0.00007 0.00025 -0.00090 -0.00065 1.91655 A21 1.91132 0.00014 0.00138 0.00067 0.00205 1.91337 A22 1.91694 -0.00004 -0.00060 -0.00046 -0.00106 1.91587 A23 1.92053 -0.00007 -0.00097 0.00014 -0.00083 1.91970 A24 1.87930 0.00001 0.00002 0.00032 0.00034 1.87963 D1 -3.12543 0.00000 -0.00095 -0.00312 -0.00407 -3.12951 D2 0.02925 0.00000 -0.00133 -0.00303 -0.00435 0.02490 D3 -1.00981 -0.00005 -0.00151 -0.00352 -0.00503 -1.01484 D4 2.14487 -0.00004 -0.00188 -0.00342 -0.00531 2.13956 D5 1.04949 0.00000 -0.00040 -0.00342 -0.00382 1.04567 D6 -2.07901 0.00000 -0.00077 -0.00333 -0.00410 -2.08311 D7 -3.13517 -0.00001 -0.00111 -0.00264 -0.00375 -3.13892 D8 -1.03892 -0.00003 -0.00231 -0.00261 -0.00492 -1.04384 D9 1.00077 0.00002 -0.00132 -0.00228 -0.00360 0.99717 D10 -0.00649 -0.00001 -0.00074 -0.00272 -0.00347 -0.00995 D11 2.08976 -0.00003 -0.00194 -0.00270 -0.00463 2.08513 D12 -2.15373 0.00002 -0.00095 -0.00237 -0.00332 -2.15705 D13 -1.39923 -0.00002 -0.00204 -0.00082 -0.00285 -1.40208 D14 1.73177 -0.00001 -0.00057 -0.00073 -0.00129 1.73048 D15 2.79227 0.00001 -0.00132 -0.00040 -0.00172 2.79054 D16 -0.35992 0.00003 0.00015 -0.00031 -0.00016 -0.36008 D17 0.72192 -0.00001 -0.00158 -0.00097 -0.00255 0.71937 D18 -2.43027 0.00000 -0.00011 -0.00088 -0.00099 -2.43126 D19 3.08692 0.00001 -0.00194 -0.00663 -0.00858 3.07834 D20 -1.08527 -0.00007 -0.00257 -0.00763 -0.01020 -1.09548 D21 0.97523 -0.00002 -0.00159 -0.00737 -0.00896 0.96627 D22 -0.04385 -0.00001 -0.00345 -0.00673 -0.01018 -0.05402 D23 2.06715 -0.00008 -0.00408 -0.00772 -0.01180 2.05534 D24 -2.15554 -0.00003 -0.00309 -0.00747 -0.01056 -2.16609 Item Value Threshold Converged? Maximum Force 0.000511 0.000450 NO RMS Force 0.000096 0.000300 YES Maximum Displacement 0.019688 0.001800 NO RMS Displacement 0.006590 0.001200 NO Predicted change in Energy=-2.495611D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009435 0.029594 0.039217 2 6 0 0.012026 -0.063161 1.541818 3 6 0 1.380519 0.000420 2.205086 4 6 0 1.257614 -0.107530 3.712191 5 6 0 0.875611 1.144480 4.455179 6 1 0 0.757309 0.924882 5.516955 7 1 0 1.648874 1.907492 4.318697 8 1 0 -0.058867 1.541912 4.049207 9 8 0 1.455334 -1.179607 4.280649 10 1 0 1.990418 -0.830889 1.833579 11 1 0 1.876381 0.933214 1.908874 12 8 0 -1.012626 -0.197306 2.209795 13 1 0 -1.038932 -0.014690 -0.317845 14 1 0 0.459032 0.963163 -0.286714 15 1 0 0.568153 -0.794308 -0.391800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505614 0.000000 3 C 2.573677 1.522084 0.000000 4 C 3.887796 2.502794 1.515957 0.000000 5 C 4.639719 3.269839 2.574242 1.505153 0.000000 6 H 5.603129 4.163340 3.494495 2.138540 1.090682 7 H 4.958875 3.778069 2.859421 2.140385 1.094875 8 H 4.285974 2.977967 2.801572 2.137138 1.093624 9 O 4.647307 3.291016 2.388728 1.229466 2.401649 10 H 2.821272 2.142094 1.095933 2.142297 3.466650 11 H 2.805076 2.145534 1.097144 2.172090 2.744056 12 O 2.401934 1.230488 2.401303 2.723828 3.226077 13 H 1.090559 2.136634 3.495590 4.639389 5.271708 14 H 1.094186 2.143988 2.825788 4.216084 4.763608 15 H 1.094622 2.140731 2.834669 4.217791 5.229401 6 7 8 9 10 6 H 0.000000 7 H 1.787801 0.000000 8 H 1.789177 1.767103 0.000000 9 O 2.538614 3.093394 3.122985 0.000000 10 H 4.262693 3.713650 3.839109 2.529046 0.000000 11 H 3.777650 2.609257 2.949021 3.204155 1.769388 12 O 3.915263 3.995150 2.705175 3.368111 3.092125 13 H 6.176906 5.693558 4.738637 5.359528 3.804178 14 H 5.811456 4.849464 4.404927 5.142459 3.171657 15 H 6.156686 5.536828 5.057037 4.771512 2.641304 11 12 13 14 15 11 H 0.000000 12 O 3.116888 0.000000 13 H 3.788912 2.534365 0.000000 14 H 2.613501 3.121703 1.789151 0.000000 15 H 3.160521 3.102188 1.787735 1.763988 0.000000 Stoichiometry C5H8O2 Framework group C1[X(C5H8O2)] Deg. of freedom 39 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 2.600160 -0.188987 0.296053 2 6 0 1.184864 0.107612 -0.123278 3 6 0 0.089941 -0.679110 0.583088 4 6 0 -1.279528 -0.286548 0.064845 5 6 0 -1.878620 0.979318 0.616347 6 1 0 -2.828727 1.186549 0.122444 7 1 0 -2.036647 0.875879 1.694808 8 1 0 -1.186665 1.811666 0.460107 9 8 0 -1.852755 -0.978646 -0.774201 10 1 0 0.250849 -1.747652 0.400342 11 1 0 0.172761 -0.511855 1.664241 12 8 0 0.913859 0.929179 -0.998312 13 1 0 3.290566 0.440248 -0.266728 14 1 0 2.720278 -0.008734 1.368584 15 1 0 2.827843 -1.244074 0.113986 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0009974 1.6196019 1.5465827 Standard basis: 6-31G(d) (6D, 7F) There are 121 symmetry adapted cartesian basis functions of A symmetry. There are 121 symmetry adapted basis functions of A symmetry. 121 basis functions, 228 primitive gaussians, 121 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 294.7207784334 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 15. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 2.600160 -0.188987 0.296053 2 C 2 1.9255 1.100 1.184864 0.107612 -0.123278 3 C 3 1.9255 1.100 0.089941 -0.679110 0.583088 4 C 4 1.9255 1.100 -1.279528 -0.286548 0.064845 5 C 5 1.9255 1.100 -1.878620 0.979318 0.616347 6 H 6 1.4430 1.100 -2.828727 1.186549 0.122444 7 H 7 1.4430 1.100 -2.036647 0.875879 1.694808 8 H 8 1.4430 1.100 -1.186665 1.811666 0.460107 9 O 9 1.7500 1.100 -1.852755 -0.978646 -0.774201 10 H 10 1.4430 1.100 0.250849 -1.747652 0.400342 11 H 11 1.4430 1.100 0.172761 -0.511855 1.664241 12 O 12 1.7500 1.100 0.913859 0.929179 -0.998312 13 H 13 1.4430 1.100 3.290566 0.440248 -0.266728 14 H 14 1.4430 1.100 2.720278 -0.008734 1.368584 15 H 15 1.4430 1.100 2.827843 -1.244074 0.113986 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 121 RedAO= T EigKep= 3.57D-03 NBF= 121 NBsUse= 121 1.00D-06 EigRej= -1.00D+00 NBFU= 121 Initial guess from the checkpoint file: "/scratch/webmo-13362/350784/Gau-14525.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001837 -0.000073 -0.000023 Ang= 0.21 deg. Keep R1 ints in memory in canonical form, NReq=32097811. 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=2 IEnd= 3256352. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 189. Iteration 1 A*A^-1 deviation from orthogonality is 6.11D-15 for 964 498. Iteration 1 A^-1*A deviation from unit magnitude is 5.88D-15 for 816. Iteration 1 A^-1*A deviation from orthogonality is 3.54D-10 for 1091 1080. Iteration 2 A*A^-1 deviation from unit magnitude is 8.44D-15 for 189. Iteration 2 A*A^-1 deviation from orthogonality is 5.35D-15 for 954 36. Iteration 2 A^-1*A deviation from unit magnitude is 1.78D-15 for 392. Iteration 2 A^-1*A deviation from orthogonality is 5.09D-16 for 972 310. Error on total polarization charges = 0.00561 SCF Done: E(RHF) = -343.736770065 A.U. after 11 cycles NFock= 11 Conv=0.37D-08 -V/T= 2.0026 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 8 121 NBasis= 121 NAE= 27 NBE= 27 NFC= 7 NFV= 0 NROrb= 114 NOA= 20 NOB= 20 NVA= 94 NVB= 94 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 8 to 27 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.4081391248D-01 E2= -0.1276572727D+00 alpha-beta T2 = 0.2347497223D+00 E2= -0.7349741022D+00 beta-beta T2 = 0.4081391248D-01 E2= -0.1276572727D+00 ANorm= 0.1147334976D+01 E2 = -0.9902886475D+00 EUMP2 = -0.34472705871273D+03 IDoAtm=111111111111111 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=32324741. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=5.93D-03 Max=8.29D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.16D-03 Max=1.41D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=6.91D-04 Max=1.01D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.62D-04 Max=2.03D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.68D-05 Max=1.00D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.19D-05 Max=1.49D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.87D-06 Max=2.89D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=9.01D-07 Max=1.80D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=2.92D-07 Max=7.73D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=7.62D-08 Max=1.05D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=3.10D-08 Max=4.01D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=8.66D-09 Max=6.98D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.27D-09 Max=1.68D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=6.80D-10 Max=7.02D-09 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=1.25D-10 Max=7.55D-10 NDo= 1 LinEq1: Iter= 15 NonCon= 0 RMS=2.02D-11 Max=1.19D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 15 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=2. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000042193 -0.000081339 -0.000071692 2 6 0.000138668 0.000058797 -0.000070624 3 6 -0.000052233 -0.000069040 -0.000024769 4 6 0.000099788 0.000113705 -0.000008618 5 6 -0.000208498 0.000046308 0.000038314 6 1 0.000024757 -0.000001569 -0.000020189 7 1 0.000046935 -0.000042156 -0.000002358 8 1 0.000073798 0.000018342 -0.000025027 9 8 0.000051033 -0.000085358 0.000044929 10 1 -0.000025844 0.000015343 -0.000007612 11 1 -0.000005190 -0.000010828 0.000024708 12 8 -0.000131232 -0.000013676 0.000056491 13 1 0.000007650 0.000000988 0.000009951 14 1 0.000001096 -0.000002889 0.000033699 15 1 0.000021466 0.000053371 0.000022795 ------------------------------------------------------------------- Cartesian Forces: Max 0.000208498 RMS 0.000061488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000141022 RMS 0.000038053 Search for a local minimum. Step number 9 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 DE= -3.34D-06 DEPred=-2.50D-06 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 2.95D-02 DXNew= 6.0000D-01 8.8429D-02 Trust test= 1.34D+00 RLast= 2.95D-02 DXMaxT set to 3.57D-01 ITU= 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00204 0.00407 0.00479 0.00545 0.03004 Eigenvalues --- 0.03010 0.05045 0.06391 0.06887 0.07316 Eigenvalues --- 0.07406 0.07860 0.09674 0.13322 0.15769 Eigenvalues --- 0.15980 0.16018 0.16189 0.16422 0.16706 Eigenvalues --- 0.20939 0.24784 0.24963 0.25389 0.26868 Eigenvalues --- 0.30237 0.30582 0.30673 0.31911 0.32142 Eigenvalues --- 0.32165 0.32195 0.32237 0.32279 0.32326 Eigenvalues --- 0.33509 0.34633 0.99582 1.01292 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-2.58865146D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.69575 -0.77517 0.02896 0.01147 0.03900 Iteration 1 RMS(Cart)= 0.00713895 RMS(Int)= 0.00003524 Iteration 2 RMS(Cart)= 0.00003705 RMS(Int)= 0.00000171 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000171 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84520 0.00001 -0.00011 0.00011 0.00000 2.84520 R2 2.06086 -0.00001 0.00005 -0.00003 0.00002 2.06087 R3 2.06771 -0.00001 -0.00013 0.00012 -0.00001 2.06770 R4 2.06854 -0.00004 -0.00019 0.00004 -0.00015 2.06838 R5 2.87632 0.00001 0.00006 0.00015 0.00021 2.87653 R6 2.32528 0.00014 -0.00027 0.00016 -0.00011 2.32518 R7 2.86474 0.00002 0.00054 -0.00023 0.00032 2.86506 R8 2.07101 -0.00002 -0.00009 0.00006 -0.00003 2.07099 R9 2.07330 -0.00002 -0.00019 0.00005 -0.00014 2.07316 R10 2.84433 0.00002 0.00006 0.00017 0.00023 2.84456 R11 2.32335 0.00010 -0.00050 0.00010 -0.00040 2.32295 R12 2.06109 -0.00002 0.00010 -0.00008 0.00002 2.06111 R13 2.06901 0.00000 -0.00006 0.00017 0.00010 2.06912 R14 2.06665 -0.00005 -0.00030 0.00009 -0.00021 2.06644 A1 1.91528 0.00001 -0.00002 0.00009 0.00007 1.91535 A2 1.92169 -0.00006 -0.00008 -0.00041 -0.00049 1.92120 A3 1.91673 0.00000 0.00034 0.00021 0.00055 1.91728 A4 1.91908 0.00002 -0.00036 -0.00002 -0.00038 1.91870 A5 1.91626 0.00003 -0.00017 0.00029 0.00012 1.91637 A6 1.87443 0.00000 0.00030 -0.00016 0.00014 1.87457 A7 2.03212 -0.00004 0.00006 -0.00004 0.00003 2.03215 A8 2.13722 -0.00001 0.00021 -0.00006 0.00015 2.13737 A9 2.11377 0.00005 -0.00029 0.00010 -0.00018 2.11360 A10 1.93623 0.00010 -0.00086 0.00008 -0.00078 1.93544 A11 1.89753 -0.00004 -0.00007 0.00012 0.00005 1.89758 A12 1.90098 -0.00002 0.00060 0.00007 0.00067 1.90165 A13 1.90510 0.00000 0.00018 0.00004 0.00022 1.90532 A14 1.94507 -0.00006 -0.00003 -0.00029 -0.00031 1.94475 A15 1.87745 0.00002 0.00020 -0.00001 0.00019 1.87764 A16 2.03990 -0.00004 -0.00056 -0.00033 -0.00088 2.03903 A17 2.10449 0.00001 0.00056 -0.00006 0.00051 2.10500 A18 2.13875 0.00003 -0.00001 0.00039 0.00038 2.13914 A19 1.91835 0.00000 0.00017 -0.00013 0.00004 1.91839 A20 1.91655 -0.00009 -0.00058 -0.00067 -0.00125 1.91531 A21 1.91337 0.00003 0.00106 0.00063 0.00169 1.91506 A22 1.91587 0.00001 -0.00061 -0.00020 -0.00081 1.91506 A23 1.91970 0.00004 -0.00031 0.00049 0.00018 1.91987 A24 1.87963 0.00002 0.00027 -0.00012 0.00015 1.87978 D1 -3.12951 0.00000 -0.00258 -0.00317 -0.00575 -3.13526 D2 0.02490 0.00000 -0.00265 -0.00355 -0.00620 0.01869 D3 -1.01484 -0.00001 -0.00310 -0.00340 -0.00650 -1.02134 D4 2.13956 0.00000 -0.00316 -0.00379 -0.00695 2.13262 D5 1.04567 -0.00004 -0.00258 -0.00371 -0.00629 1.03938 D6 -2.08311 -0.00004 -0.00264 -0.00410 -0.00674 -2.08985 D7 -3.13892 -0.00003 -0.00244 -0.00255 -0.00499 3.13928 D8 -1.04384 0.00001 -0.00279 -0.00238 -0.00517 -1.04901 D9 0.99717 0.00000 -0.00225 -0.00229 -0.00454 0.99263 D10 -0.00995 -0.00003 -0.00237 -0.00218 -0.00455 -0.01450 D11 2.08513 0.00001 -0.00272 -0.00201 -0.00473 2.08040 D12 -2.15705 -0.00001 -0.00218 -0.00192 -0.00410 -2.16114 D13 -1.40208 0.00001 -0.00153 0.00108 -0.00045 -1.40253 D14 1.73048 0.00000 -0.00111 0.00207 0.00096 1.73144 D15 2.79054 0.00000 -0.00103 0.00086 -0.00017 2.79037 D16 -0.36008 -0.00001 -0.00061 0.00185 0.00125 -0.35884 D17 0.71937 0.00001 -0.00138 0.00103 -0.00036 0.71901 D18 -2.43126 0.00001 -0.00096 0.00202 0.00106 -2.43020 D19 3.07834 0.00001 -0.00547 -0.00513 -0.01060 3.06775 D20 -1.09548 -0.00004 -0.00649 -0.00588 -0.01237 -1.10785 D21 0.96627 -0.00006 -0.00587 -0.00605 -0.01192 0.95435 D22 -0.05402 0.00001 -0.00591 -0.00613 -0.01204 -0.06607 D23 2.05534 -0.00003 -0.00692 -0.00689 -0.01381 2.04153 D24 -2.16609 -0.00005 -0.00631 -0.00706 -0.01337 -2.17946 Item Value Threshold Converged? Maximum Force 0.000141 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.020658 0.001800 NO RMS Displacement 0.007139 0.001200 NO Predicted change in Energy=-1.308484D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010748 0.031117 0.040339 2 6 0 0.012008 -0.066419 1.542617 3 6 0 1.380913 -0.001913 2.205197 4 6 0 1.257543 -0.108050 3.712563 5 6 0 0.875820 1.145764 4.452893 6 1 0 0.746377 0.926215 5.513391 7 1 0 1.656298 1.902948 4.324845 8 1 0 -0.051664 1.550919 4.038897 9 8 0 1.455932 -1.178747 4.282925 10 1 0 1.990652 -0.833740 1.834627 11 1 0 1.876946 0.930505 1.908359 12 8 0 -1.011752 -0.204530 2.211049 13 1 0 -1.039975 -0.020189 -0.316589 14 1 0 0.449549 0.969934 -0.282122 15 1 0 0.573513 -0.786148 -0.394099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505613 0.000000 3 C 2.573795 1.522194 0.000000 4 C 3.887565 2.502350 1.516126 0.000000 5 C 4.636710 3.268833 2.573795 1.505274 0.000000 6 H 5.597208 4.158325 3.494024 2.138686 1.090693 7 H 4.963848 3.784559 2.863083 2.139628 1.094929 8 H 4.277844 2.975106 2.797503 2.138386 1.093512 9 O 4.649135 3.291121 2.389041 1.229253 2.401826 10 H 2.823659 2.142216 1.095920 2.142596 3.466498 11 H 2.803888 2.146071 1.097071 2.171959 2.742853 12 O 2.401983 1.230430 2.401235 2.722783 3.226776 13 H 1.090568 2.136691 3.495773 4.639005 5.270452 14 H 1.094180 2.143628 2.828194 4.215734 4.757415 15 H 1.094541 2.141067 2.832535 4.218102 5.226567 6 7 8 9 10 6 H 0.000000 7 H 1.787345 0.000000 8 H 1.789205 1.767151 0.000000 9 O 2.539366 3.088486 3.127854 0.000000 10 H 4.263680 3.715164 3.836205 2.529648 0.000000 11 H 3.778155 2.614142 2.940008 3.203866 1.769442 12 O 3.908332 4.003509 2.710055 3.366189 3.090636 13 H 6.170526 5.701863 4.734490 5.359788 3.804510 14 H 5.803274 4.852928 4.388618 5.144831 3.179445 15 H 6.153089 5.538239 5.050167 4.775704 2.641546 11 12 13 14 15 11 H 0.000000 12 O 3.118413 0.000000 13 H 3.789807 2.534507 0.000000 14 H 2.614809 3.119401 1.788913 0.000000 15 H 3.153910 3.104535 1.787749 1.764010 0.000000 Stoichiometry C5H8O2 Framework group C1[X(C5H8O2)] Deg. of freedom 39 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 2.599793 -0.186153 0.298568 2 6 0 1.184738 0.105843 -0.124787 3 6 0 0.089783 -0.678969 0.583888 4 6 0 -1.279493 -0.285563 0.065282 5 6 0 -1.876128 0.981927 0.616051 6 1 0 -2.820935 1.196147 0.114989 7 1 0 -2.044885 0.873909 1.692491 8 1 0 -1.178968 1.811695 0.470375 9 8 0 -1.854604 -0.978395 -0.771553 10 1 0 0.249671 -1.747924 0.402743 11 1 0 0.172729 -0.509981 1.664687 12 8 0 0.913696 0.922548 -1.004269 13 1 0 3.290573 0.437020 -0.270480 14 1 0 2.718921 0.006477 1.369050 15 1 0 2.828004 -1.243077 0.128708 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0004657 1.6191440 1.5476560 Standard basis: 6-31G(d) (6D, 7F) There are 121 symmetry adapted cartesian basis functions of A symmetry. There are 121 symmetry adapted basis functions of A symmetry. 121 basis functions, 228 primitive gaussians, 121 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 294.7308393003 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 15. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 2.599793 -0.186153 0.298568 2 C 2 1.9255 1.100 1.184738 0.105843 -0.124787 3 C 3 1.9255 1.100 0.089783 -0.678969 0.583888 4 C 4 1.9255 1.100 -1.279493 -0.285563 0.065282 5 C 5 1.9255 1.100 -1.876128 0.981927 0.616051 6 H 6 1.4430 1.100 -2.820935 1.196147 0.114989 7 H 7 1.4430 1.100 -2.044885 0.873909 1.692491 8 H 8 1.4430 1.100 -1.178968 1.811695 0.470375 9 O 9 1.7500 1.100 -1.854604 -0.978395 -0.771553 10 H 10 1.4430 1.100 0.249671 -1.747924 0.402743 11 H 11 1.4430 1.100 0.172729 -0.509981 1.664687 12 O 12 1.7500 1.100 0.913696 0.922548 -1.004269 13 H 13 1.4430 1.100 3.290573 0.437020 -0.270480 14 H 14 1.4430 1.100 2.718921 0.006477 1.369050 15 H 15 1.4430 1.100 2.828004 -1.243077 0.128708 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 121 RedAO= T EigKep= 3.57D-03 NBF= 121 NBsUse= 121 1.00D-06 EigRej= -1.00D+00 NBFU= 121 Initial guess from the checkpoint file: "/scratch/webmo-13362/350784/Gau-14525.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001516 -0.000050 0.000248 Ang= 0.18 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=32089657. 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=2 IEnd= 3241058. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1116. Iteration 1 A*A^-1 deviation from orthogonality is 4.80D-15 for 1161 591. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 1244. Iteration 1 A^-1*A deviation from orthogonality is 1.38D-12 for 1245 1225. Error on total polarization charges = 0.00561 SCF Done: E(RHF) = -343.736800376 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 2.0026 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 8 121 NBasis= 121 NAE= 27 NBE= 27 NFC= 7 NFV= 0 NROrb= 114 NOA= 20 NOB= 20 NVA= 94 NVB= 94 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 8 to 27 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.4081064914D-01 E2= -0.1276524096D+00 alpha-beta T2 = 0.2347353378D+00 E2= -0.7349556533D+00 beta-beta T2 = 0.4081064914D-01 E2= -0.1276524096D+00 ANorm= 0.1147325863D+01 E2 = -0.9902604725D+00 EUMP2 = -0.34472706084856D+03 IDoAtm=111111111111111 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=32308414. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=5.93D-03 Max=8.23D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.16D-03 Max=1.41D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=6.91D-04 Max=1.00D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.62D-04 Max=2.03D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.68D-05 Max=1.00D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.19D-05 Max=1.48D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.87D-06 Max=2.88D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=9.02D-07 Max=1.81D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=2.95D-07 Max=7.77D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=8.78D-08 Max=1.21D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=3.69D-08 Max=4.19D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=8.82D-09 Max=6.70D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.27D-09 Max=1.67D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=6.80D-10 Max=7.02D-09 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=1.26D-10 Max=7.70D-10 NDo= 1 LinEq1: Iter= 15 NonCon= 0 RMS=2.03D-11 Max=1.21D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 15 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=2. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000109233 -0.000076223 -0.000065535 2 6 0.000291494 0.000083013 -0.000144799 3 6 -0.000148822 -0.000141959 0.000107071 4 6 0.000062338 0.000416704 -0.000242876 5 6 -0.000148436 -0.000018370 0.000143273 6 1 0.000027702 -0.000010792 -0.000014416 7 1 0.000034126 -0.000021771 -0.000028043 8 1 0.000053802 0.000004891 -0.000058900 9 8 0.000065890 -0.000283579 0.000164278 10 1 -0.000022460 0.000002865 -0.000014366 11 1 -0.000001199 0.000019430 -0.000013692 12 8 -0.000187794 -0.000022437 0.000108386 13 1 0.000003793 0.000000846 0.000020817 14 1 0.000028729 0.000008359 0.000024128 15 1 0.000050072 0.000039023 0.000014673 ------------------------------------------------------------------- Cartesian Forces: Max 0.000416704 RMS 0.000119691 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000334872 RMS 0.000061894 Search for a local minimum. Step number 10 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 DE= -2.14D-06 DEPred=-1.31D-06 R= 1.63D+00 TightC=F SS= 1.41D+00 RLast= 3.62D-02 DXNew= 6.0000D-01 1.0874D-01 Trust test= 1.63D+00 RLast= 3.62D-02 DXMaxT set to 3.57D-01 ITU= 1 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00092 0.00398 0.00482 0.00549 0.03001 Eigenvalues --- 0.03013 0.05006 0.06394 0.06898 0.07315 Eigenvalues --- 0.07402 0.07742 0.09731 0.13376 0.15868 Eigenvalues --- 0.15978 0.16034 0.16213 0.16426 0.16690 Eigenvalues --- 0.19878 0.24842 0.25117 0.25789 0.28555 Eigenvalues --- 0.30395 0.30594 0.30731 0.32029 0.32143 Eigenvalues --- 0.32187 0.32194 0.32246 0.32271 0.32412 Eigenvalues --- 0.33882 0.35803 0.99391 1.09553 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-3.67449463D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.74437 -2.26348 0.44463 0.07063 0.00385 Iteration 1 RMS(Cart)= 0.01061754 RMS(Int)= 0.00007357 Iteration 2 RMS(Cart)= 0.00007752 RMS(Int)= 0.00000085 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000085 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84520 0.00001 0.00004 -0.00002 0.00002 2.84522 R2 2.06087 -0.00001 -0.00005 -0.00002 -0.00008 2.06080 R3 2.06770 0.00001 0.00002 0.00008 0.00010 2.06780 R4 2.06838 -0.00001 -0.00019 0.00002 -0.00017 2.06821 R5 2.87653 -0.00005 0.00020 -0.00036 -0.00016 2.87637 R6 2.32518 0.00022 0.00022 -0.00005 0.00017 2.32534 R7 2.86506 -0.00005 0.00010 -0.00011 -0.00001 2.86505 R8 2.07099 -0.00001 -0.00006 0.00000 -0.00005 2.07093 R9 2.07316 0.00002 -0.00014 0.00016 0.00002 2.07318 R10 2.84456 -0.00001 0.00025 -0.00014 0.00011 2.84467 R11 2.32295 0.00033 -0.00003 0.00010 0.00007 2.32302 R12 2.06111 -0.00001 -0.00011 0.00008 -0.00003 2.06108 R13 2.06912 0.00001 0.00016 0.00003 0.00019 2.06930 R14 2.06644 -0.00002 -0.00022 -0.00013 -0.00034 2.06610 A1 1.91535 0.00000 0.00024 -0.00015 0.00009 1.91544 A2 1.92120 -0.00005 -0.00099 -0.00011 -0.00110 1.92010 A3 1.91728 0.00000 0.00040 0.00038 0.00078 1.91806 A4 1.91870 0.00003 -0.00009 -0.00016 -0.00025 1.91845 A5 1.91637 0.00004 0.00065 0.00010 0.00074 1.91712 A6 1.87457 -0.00001 -0.00021 -0.00005 -0.00026 1.87431 A7 2.03215 0.00000 -0.00001 0.00016 0.00015 2.03230 A8 2.13737 -0.00001 0.00006 0.00009 0.00015 2.13752 A9 2.11360 0.00001 -0.00004 -0.00025 -0.00029 2.11331 A10 1.93544 0.00016 -0.00031 0.00039 0.00008 1.93552 A11 1.89758 -0.00006 -0.00013 -0.00012 -0.00025 1.89733 A12 1.90165 -0.00006 0.00036 -0.00009 0.00028 1.90193 A13 1.90532 -0.00002 0.00045 -0.00018 0.00027 1.90559 A14 1.94475 -0.00005 -0.00053 0.00008 -0.00045 1.94430 A15 1.87764 0.00002 0.00017 -0.00010 0.00007 1.87771 A16 2.03903 0.00007 -0.00083 0.00040 -0.00043 2.03860 A17 2.10500 -0.00003 0.00027 0.00020 0.00047 2.10547 A18 2.13914 -0.00004 0.00056 -0.00059 -0.00003 2.13910 A19 1.91839 0.00000 0.00003 0.00017 0.00019 1.91858 A20 1.91531 -0.00008 -0.00189 -0.00030 -0.00219 1.91312 A21 1.91506 -0.00003 0.00152 0.00029 0.00181 1.91687 A22 1.91506 0.00003 -0.00065 -0.00017 -0.00082 1.91424 A23 1.91987 0.00006 0.00098 0.00004 0.00101 1.92089 A24 1.87978 0.00002 0.00000 -0.00003 -0.00002 1.87976 D1 -3.13526 0.00000 -0.00778 -0.00287 -0.01065 3.13727 D2 0.01869 0.00000 -0.00825 -0.00312 -0.01137 0.00732 D3 -1.02134 0.00000 -0.00837 -0.00324 -0.01160 -1.03295 D4 2.13262 0.00001 -0.00885 -0.00348 -0.01233 2.12029 D5 1.03938 -0.00005 -0.00898 -0.00314 -0.01212 1.02726 D6 -2.08985 -0.00004 -0.00946 -0.00338 -0.01284 -2.10269 D7 3.13928 -0.00002 -0.00706 -0.00121 -0.00827 3.13100 D8 -1.04901 0.00002 -0.00677 -0.00127 -0.00805 -1.05705 D9 0.99263 -0.00002 -0.00644 -0.00151 -0.00795 0.98468 D10 -0.01450 -0.00002 -0.00659 -0.00097 -0.00756 -0.02206 D11 2.08040 0.00002 -0.00630 -0.00103 -0.00733 2.07307 D12 -2.16114 -0.00002 -0.00596 -0.00127 -0.00723 -2.16837 D13 -1.40253 0.00002 0.00026 0.00167 0.00193 -1.40060 D14 1.73144 0.00000 0.00147 0.00236 0.00382 1.73526 D15 2.79037 0.00000 0.00032 0.00169 0.00201 2.79238 D16 -0.35884 -0.00001 0.00153 0.00238 0.00390 -0.35493 D17 0.71901 0.00002 0.00014 0.00188 0.00203 0.72104 D18 -2.43020 0.00000 0.00135 0.00257 0.00392 -2.42628 D19 3.06775 0.00000 -0.01409 -0.00169 -0.01578 3.05196 D20 -1.10785 -0.00001 -0.01608 -0.00198 -0.01807 -1.12591 D21 0.95435 -0.00005 -0.01630 -0.00203 -0.01832 0.93603 D22 -0.06607 0.00001 -0.01532 -0.00239 -0.01772 -0.08378 D23 2.04153 0.00000 -0.01731 -0.00269 -0.02000 2.02153 D24 -2.17946 -0.00004 -0.01753 -0.00273 -0.02026 -2.19972 Item Value Threshold Converged? Maximum Force 0.000335 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.028882 0.001800 NO RMS Displacement 0.010616 0.001200 NO Predicted change in Energy=-1.168404D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012581 0.033867 0.041935 2 6 0 0.011719 -0.070805 1.543719 3 6 0 1.380888 -0.006445 2.205571 4 6 0 1.258069 -0.108415 3.713264 5 6 0 0.875873 1.147636 4.449665 6 1 0 0.731094 0.928458 5.508237 7 1 0 1.665798 1.896956 4.332938 8 1 0 -0.041588 1.562641 4.023744 9 8 0 1.459055 -1.176712 4.287284 10 1 0 1.989191 -0.840016 1.836649 11 1 0 1.878205 0.924588 1.906510 12 8 0 -1.011181 -0.213658 2.212631 13 1 0 -1.041065 -0.028882 -0.315184 14 1 0 0.434891 0.980872 -0.274750 15 1 0 0.583044 -0.772421 -0.397324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505623 0.000000 3 C 2.573849 1.522108 0.000000 4 C 3.887602 2.502344 1.516120 0.000000 5 C 4.632269 3.267397 2.573500 1.505332 0.000000 6 H 5.588721 4.151317 3.493405 2.138863 1.090677 7 H 4.969986 3.793125 2.868762 2.138165 1.095028 8 H 4.265301 2.970103 2.791276 2.139611 1.093331 9 O 4.653407 3.293169 2.389386 1.229290 2.401888 10 H 2.826970 2.141936 1.095891 2.142770 3.466712 11 H 2.800910 2.146205 1.097080 2.171641 2.742637 12 O 2.402163 1.230518 2.401037 2.722585 3.227756 13 H 1.090528 2.136734 3.495793 4.639044 5.269025 14 H 1.094231 2.142879 2.832260 4.215261 4.747881 15 H 1.094449 2.141571 2.828133 4.218234 5.221654 6 7 8 9 10 6 H 0.000000 7 H 1.786894 0.000000 8 H 1.789678 1.767069 0.000000 9 O 2.540156 3.080952 3.134556 0.000000 10 H 4.265075 3.718475 3.831476 2.529826 0.000000 11 H 3.779989 2.622626 2.928378 3.203004 1.769471 12 O 3.898842 4.014549 2.715783 3.366560 3.088028 13 H 6.161922 5.713230 4.728445 5.361980 3.804047 14 H 5.790806 4.856452 4.363776 5.149392 3.192098 15 H 6.147403 5.538349 5.038702 4.782928 2.640541 11 12 13 14 15 11 H 0.000000 12 O 3.120555 0.000000 13 H 3.790405 2.534735 0.000000 14 H 2.616146 3.115300 1.788767 0.000000 15 H 3.140850 3.108960 1.788107 1.763806 0.000000 Stoichiometry C5H8O2 Framework group C1[X(C5H8O2)] Deg. of freedom 39 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 2.599373 -0.183164 0.302193 2 6 0 1.184928 0.103196 -0.127044 3 6 0 0.089517 -0.679698 0.582860 4 6 0 -1.279738 -0.283942 0.066006 5 6 0 -1.871916 0.986009 0.616075 6 1 0 -2.809154 1.210736 0.105529 7 1 0 -2.055089 0.871323 1.689566 8 1 0 -1.166545 1.811094 0.485467 9 8 0 -1.859280 -0.977524 -0.767198 10 1 0 0.247664 -1.748846 0.401505 11 1 0 0.173615 -0.510839 1.663599 12 8 0 0.914449 0.914668 -1.011651 13 1 0 3.291222 0.430265 -0.275995 14 1 0 2.716795 0.027637 1.369487 15 1 0 2.827159 -1.242927 0.151088 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0001521 1.6182056 1.5482440 Standard basis: 6-31G(d) (6D, 7F) There are 121 symmetry adapted cartesian basis functions of A symmetry. There are 121 symmetry adapted basis functions of A symmetry. 121 basis functions, 228 primitive gaussians, 121 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 294.7241068369 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 15. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 2.599373 -0.183164 0.302193 2 C 2 1.9255 1.100 1.184928 0.103196 -0.127044 3 C 3 1.9255 1.100 0.089517 -0.679698 0.582860 4 C 4 1.9255 1.100 -1.279738 -0.283942 0.066006 5 C 5 1.9255 1.100 -1.871916 0.986009 0.616075 6 H 6 1.4430 1.100 -2.809154 1.210736 0.105529 7 H 7 1.4430 1.100 -2.055089 0.871323 1.689566 8 H 8 1.4430 1.100 -1.166545 1.811094 0.485467 9 O 9 1.7500 1.100 -1.859280 -0.977524 -0.767198 10 H 10 1.4430 1.100 0.247664 -1.748846 0.401505 11 H 11 1.4430 1.100 0.173615 -0.510839 1.663599 12 O 12 1.7500 1.100 0.914449 0.914668 -1.011651 13 H 13 1.4430 1.100 3.291222 0.430265 -0.275995 14 H 14 1.4430 1.100 2.716795 0.027637 1.369487 15 H 15 1.4430 1.100 2.827159 -1.242927 0.151088 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 121 RedAO= T EigKep= 3.56D-03 NBF= 121 NBsUse= 121 1.00D-06 EigRej= -1.00D+00 NBFU= 121 Initial guess from the checkpoint file: "/scratch/webmo-13362/350784/Gau-14525.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001742 -0.000132 0.000538 Ang= 0.21 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=32105983. 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=2 IEnd= 3271682. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 171. Iteration 1 A*A^-1 deviation from orthogonality is 5.54D-15 for 1167 598. Iteration 1 A^-1*A deviation from unit magnitude is 5.22D-15 for 1014. Iteration 1 A^-1*A deviation from orthogonality is 5.97D-13 for 929 925. Error on total polarization charges = 0.00561 SCF Done: E(RHF) = -343.736797916 A.U. after 11 cycles NFock= 11 Conv=0.39D-08 -V/T= 2.0026 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 8 121 NBasis= 121 NAE= 27 NBE= 27 NFC= 7 NFV= 0 NROrb= 114 NOA= 20 NOB= 20 NVA= 94 NVB= 94 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 8 to 27 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.4081091119D-01 E2= -0.1276526249D+00 alpha-beta T2 = 0.2347387094D+00 E2= -0.7349598042D+00 beta-beta T2 = 0.4081091119D-01 E2= -0.1276526249D+00 ANorm= 0.1147327561D+01 E2 = -0.9902650541D+00 EUMP2 = -0.34472706296958D+03 IDoAtm=111111111111111 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=32341105. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=5.93D-03 Max=8.18D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.16D-03 Max=1.41D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=6.91D-04 Max=9.98D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.62D-04 Max=2.03D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.68D-05 Max=9.96D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.19D-05 Max=1.48D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.87D-06 Max=2.88D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=9.03D-07 Max=1.82D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=2.96D-07 Max=7.78D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=8.96D-08 Max=1.24D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=3.75D-08 Max=4.16D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=8.82D-09 Max=6.68D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.27D-09 Max=1.63D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=6.78D-10 Max=7.03D-09 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=1.25D-10 Max=7.87D-10 NDo= 1 LinEq1: Iter= 15 NonCon= 0 RMS=2.04D-11 Max=1.21D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 15 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=2. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000062414 -0.000049963 -0.000001802 2 6 0.000182201 0.000046816 -0.000072913 3 6 -0.000123102 -0.000091882 0.000124351 4 6 -0.000001213 0.000309628 -0.000215266 5 6 -0.000003505 -0.000048656 0.000091264 6 1 0.000013567 -0.000012454 -0.000012579 7 1 0.000007821 0.000021285 -0.000017622 8 1 -0.000013645 0.000013791 -0.000034245 9 8 0.000036033 -0.000209453 0.000103712 10 1 0.000006531 -0.000019112 -0.000004024 11 1 0.000015870 0.000014280 -0.000017866 12 8 -0.000092414 -0.000006661 0.000050673 13 1 -0.000010677 -0.000000683 0.000006200 14 1 0.000012194 0.000020750 0.000005414 15 1 0.000032754 0.000012313 -0.000005297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309628 RMS 0.000083299 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000236987 RMS 0.000041629 Search for a local minimum. Step number 11 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 DE= -2.12D-06 DEPred=-1.17D-06 R= 1.82D+00 TightC=F SS= 1.41D+00 RLast= 5.75D-02 DXNew= 6.0000D-01 1.7252D-01 Trust test= 1.82D+00 RLast= 5.75D-02 DXMaxT set to 3.57D-01 ITU= 1 1 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00066 0.00400 0.00489 0.00577 0.02991 Eigenvalues --- 0.03013 0.04988 0.06377 0.06931 0.07266 Eigenvalues --- 0.07363 0.07412 0.09677 0.13434 0.15864 Eigenvalues --- 0.15962 0.15984 0.16042 0.16439 0.16531 Eigenvalues --- 0.18711 0.24846 0.25088 0.25783 0.27045 Eigenvalues --- 0.30494 0.30622 0.30775 0.32038 0.32144 Eigenvalues --- 0.32187 0.32198 0.32245 0.32273 0.32379 Eigenvalues --- 0.33766 0.38909 0.95403 1.01290 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.63290343D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.52976 -0.72383 0.11649 0.07910 -0.00152 Iteration 1 RMS(Cart)= 0.00522971 RMS(Int)= 0.00001633 Iteration 2 RMS(Cart)= 0.00001772 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84522 0.00000 0.00002 -0.00005 -0.00003 2.84518 R2 2.06080 0.00001 -0.00005 0.00004 -0.00001 2.06079 R3 2.06780 0.00002 0.00006 0.00004 0.00010 2.06790 R4 2.06821 0.00001 -0.00005 0.00000 -0.00005 2.06815 R5 2.87637 -0.00005 -0.00013 -0.00010 -0.00024 2.87613 R6 2.32534 0.00010 0.00015 0.00000 0.00014 2.32549 R7 2.86505 -0.00009 -0.00012 -0.00022 -0.00034 2.86471 R8 2.07093 0.00002 -0.00002 0.00007 0.00005 2.07098 R9 2.07318 0.00002 0.00006 0.00001 0.00007 2.07325 R10 2.84467 -0.00001 0.00001 0.00000 0.00000 2.84467 R11 2.32302 0.00024 0.00018 0.00005 0.00024 2.32326 R12 2.06108 -0.00001 -0.00003 -0.00003 -0.00006 2.06102 R13 2.06930 0.00002 0.00008 0.00006 0.00014 2.06944 R14 2.06610 0.00003 -0.00012 0.00008 -0.00004 2.06606 A1 1.91544 0.00000 0.00004 -0.00002 0.00002 1.91546 A2 1.92010 -0.00003 -0.00049 -0.00015 -0.00064 1.91946 A3 1.91806 0.00001 0.00025 0.00024 0.00049 1.91855 A4 1.91845 0.00001 0.00000 -0.00014 -0.00014 1.91831 A5 1.91712 0.00002 0.00041 0.00006 0.00047 1.91759 A6 1.87431 -0.00001 -0.00021 0.00001 -0.00020 1.87411 A7 2.03230 0.00003 0.00005 0.00017 0.00021 2.03251 A8 2.13752 -0.00003 0.00002 -0.00008 -0.00006 2.13746 A9 2.11331 -0.00001 -0.00006 -0.00009 -0.00015 2.11316 A10 1.93552 0.00007 0.00038 -0.00008 0.00029 1.93582 A11 1.89733 -0.00002 -0.00015 0.00005 -0.00010 1.89723 A12 1.90193 -0.00003 -0.00008 0.00018 0.00010 1.90202 A13 1.90559 -0.00002 0.00009 -0.00009 0.00001 1.90560 A14 1.94430 -0.00002 -0.00021 0.00000 -0.00021 1.94409 A15 1.87771 0.00001 -0.00004 -0.00006 -0.00009 1.87762 A16 2.03860 0.00009 0.00002 0.00018 0.00020 2.03880 A17 2.10547 -0.00006 0.00008 -0.00013 -0.00005 2.10543 A18 2.13910 -0.00004 -0.00010 -0.00005 -0.00015 2.13895 A19 1.91858 -0.00002 0.00008 -0.00017 -0.00009 1.91850 A20 1.91312 0.00001 -0.00087 0.00014 -0.00072 1.91239 A21 1.91687 -0.00002 0.00048 0.00022 0.00070 1.91757 A22 1.91424 0.00001 -0.00020 -0.00006 -0.00026 1.91398 A23 1.92089 0.00003 0.00056 -0.00008 0.00048 1.92137 A24 1.87976 -0.00001 -0.00007 -0.00006 -0.00012 1.87963 D1 3.13727 0.00000 -0.00421 -0.00234 -0.00655 3.13072 D2 0.00732 0.00000 -0.00449 -0.00245 -0.00694 0.00038 D3 -1.03295 -0.00001 -0.00451 -0.00262 -0.00713 -1.04007 D4 2.12029 -0.00001 -0.00478 -0.00273 -0.00751 2.11278 D5 1.02726 -0.00003 -0.00491 -0.00255 -0.00746 1.01980 D6 -2.10269 -0.00002 -0.00518 -0.00266 -0.00784 -2.11054 D7 3.13100 -0.00001 -0.00312 -0.00196 -0.00507 3.12593 D8 -1.05705 0.00000 -0.00287 -0.00208 -0.00495 -1.06200 D9 0.98468 -0.00001 -0.00304 -0.00202 -0.00507 0.97962 D10 -0.02206 -0.00001 -0.00284 -0.00185 -0.00469 -0.02675 D11 2.07307 0.00000 -0.00260 -0.00197 -0.00457 2.06850 D12 -2.16837 -0.00002 -0.00277 -0.00192 -0.00469 -2.17306 D13 -1.40060 0.00001 0.00134 0.00058 0.00192 -1.39869 D14 1.73526 0.00000 0.00196 0.00065 0.00260 1.73786 D15 2.79238 0.00000 0.00123 0.00063 0.00186 2.79424 D16 -0.35493 -0.00001 0.00185 0.00069 0.00254 -0.35239 D17 0.72104 0.00001 0.00135 0.00075 0.00210 0.72314 D18 -2.42628 0.00001 0.00197 0.00081 0.00278 -2.42350 D19 3.05196 0.00000 -0.00564 -0.00014 -0.00578 3.04619 D20 -1.12591 0.00001 -0.00638 -0.00023 -0.00661 -1.13252 D21 0.93603 -0.00001 -0.00669 -0.00008 -0.00678 0.92925 D22 -0.08378 0.00000 -0.00627 -0.00021 -0.00648 -0.09026 D23 2.02153 0.00001 -0.00701 -0.00029 -0.00731 2.01422 D24 -2.19972 0.00000 -0.00733 -0.00015 -0.00747 -2.20719 Item Value Threshold Converged? Maximum Force 0.000237 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.015488 0.001800 NO RMS Displacement 0.005230 0.001200 NO Predicted change in Energy=-3.725246D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013301 0.035777 0.042776 2 6 0 0.011693 -0.072948 1.544243 3 6 0 1.380846 -0.009559 2.205936 4 6 0 1.258310 -0.108523 3.713669 5 6 0 0.875820 1.148730 4.447866 6 1 0 0.725638 0.930199 5.505787 7 1 0 1.668977 1.895296 4.334793 8 1 0 -0.038033 1.566970 4.017429 9 8 0 1.460473 -1.175561 4.289884 10 1 0 1.987794 -0.844754 1.838384 11 1 0 1.879744 0.920140 1.905225 12 8 0 -1.010979 -0.217869 2.213199 13 1 0 -1.041285 -0.033328 -0.314598 14 1 0 0.426993 0.987323 -0.270531 15 1 0 0.588723 -0.764225 -0.399173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505607 0.000000 3 C 2.573900 1.521984 0.000000 4 C 3.887580 2.502345 1.515938 0.000000 5 C 4.629689 3.266533 2.573507 1.505334 0.000000 6 H 5.584847 4.148475 3.493059 2.138777 1.090645 7 H 4.970843 3.795754 2.871155 2.137694 1.095100 8 H 4.259464 2.967904 2.789296 2.140106 1.093311 9 O 4.655887 3.294429 2.389298 1.229416 2.401896 10 H 2.829121 2.141770 1.095916 2.142634 3.466968 11 H 2.799006 2.146194 1.097118 2.171359 2.743199 12 O 2.402173 1.230594 2.400890 2.722690 3.228211 13 H 1.090525 2.136732 3.495765 4.639044 5.268171 14 H 1.094284 2.142442 2.834871 4.214952 4.742444 15 H 1.094420 2.141890 2.825521 4.218265 5.218775 6 7 8 9 10 6 H 0.000000 7 H 1.786764 0.000000 8 H 1.789938 1.767032 0.000000 9 O 2.540202 3.078256 3.137074 0.000000 10 H 4.265366 3.720428 3.829965 2.529300 0.000000 11 H 3.781019 2.626434 2.925349 3.202242 1.769462 12 O 3.895515 4.018556 2.718000 3.367176 3.086440 13 H 6.158513 5.716813 4.725879 5.363278 3.803822 14 H 5.784315 4.855508 4.351879 5.152042 3.200020 15 H 6.144784 5.536284 5.033256 4.787108 2.640179 11 12 13 14 15 11 H 0.000000 12 O 3.121890 0.000000 13 H 3.790664 2.534705 0.000000 14 H 2.617043 3.112743 1.788718 0.000000 15 H 3.132742 3.111597 1.788376 1.763696 0.000000 Stoichiometry C5H8O2 Framework group C1[X(C5H8O2)] Deg. of freedom 39 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 2.599096 -0.181557 0.304228 2 6 0 1.185024 0.101639 -0.128266 3 6 0 0.089307 -0.680411 0.581831 4 6 0 -1.279889 -0.283009 0.066620 5 6 0 -1.869451 0.988430 0.616064 6 1 0 -2.804031 1.217017 0.102435 7 1 0 -2.057343 0.872134 1.688638 8 1 0 -1.160777 1.811386 0.490149 9 8 0 -1.862094 -0.976991 -0.764578 10 1 0 0.246227 -1.749622 0.399630 11 1 0 0.174322 -0.512478 1.662682 12 8 0 0.915010 0.910492 -1.015514 13 1 0 3.291563 0.426202 -0.279178 14 1 0 2.715613 0.039645 1.369569 15 1 0 2.826570 -1.242844 0.163943 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0000612 1.6177604 1.5484598 Standard basis: 6-31G(d) (6D, 7F) There are 121 symmetry adapted cartesian basis functions of A symmetry. There are 121 symmetry adapted basis functions of A symmetry. 121 basis functions, 228 primitive gaussians, 121 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 294.7205548508 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 15. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 2.599096 -0.181557 0.304228 2 C 2 1.9255 1.100 1.185024 0.101639 -0.128266 3 C 3 1.9255 1.100 0.089307 -0.680411 0.581831 4 C 4 1.9255 1.100 -1.279889 -0.283009 0.066620 5 C 5 1.9255 1.100 -1.869451 0.988430 0.616064 6 H 6 1.4430 1.100 -2.804031 1.217017 0.102435 7 H 7 1.4430 1.100 -2.057343 0.872134 1.688638 8 H 8 1.4430 1.100 -1.160777 1.811386 0.490149 9 O 9 1.7500 1.100 -1.862094 -0.976991 -0.764578 10 H 10 1.4430 1.100 0.246227 -1.749622 0.399630 11 H 11 1.4430 1.100 0.174322 -0.512478 1.662682 12 O 12 1.7500 1.100 0.915010 0.910492 -1.015514 13 H 13 1.4430 1.100 3.291563 0.426202 -0.279178 14 H 14 1.4430 1.100 2.715613 0.039645 1.369569 15 H 15 1.4430 1.100 2.826570 -1.242844 0.163943 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 121 RedAO= T EigKep= 3.56D-03 NBF= 121 NBsUse= 121 1.00D-06 EigRej= -1.00D+00 NBFU= 121 Initial guess from the checkpoint file: "/scratch/webmo-13362/350784/Gau-14525.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000969 -0.000104 0.000318 Ang= 0.12 deg. Keep R1 ints in memory in canonical form, NReq=32111441. 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=2 IEnd= 3281922. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 913. Iteration 1 A*A^-1 deviation from orthogonality is 3.45D-15 for 1114 889. Iteration 1 A^-1*A deviation from unit magnitude is 5.66D-15 for 937. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-13 for 965 929. Error on total polarization charges = 0.00561 SCF Done: E(RHF) = -343.736781312 A.U. after 10 cycles NFock= 10 Conv=0.50D-08 -V/T= 2.0026 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 8 121 NBasis= 121 NAE= 27 NBE= 27 NFC= 7 NFV= 0 NROrb= 114 NOA= 20 NOB= 20 NVA= 94 NVB= 94 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 8 to 27 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.4081246653D-01 E2= -0.1276552404D+00 alpha-beta T2 = 0.2347476136D+00 E2= -0.7349717160D+00 beta-beta T2 = 0.4081246653D-01 E2= -0.1276552404D+00 ANorm= 0.1147332797D+01 E2 = -0.9902821968D+00 EUMP2 = -0.34472706350875D+03 IDoAtm=111111111111111 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=32352035. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=5.93D-03 Max=8.17D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.16D-03 Max=1.41D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=6.91D-04 Max=9.98D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.62D-04 Max=2.03D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.69D-05 Max=9.95D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.19D-05 Max=1.47D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.87D-06 Max=2.88D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=9.02D-07 Max=1.82D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=2.94D-07 Max=7.77D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=8.41D-08 Max=1.16D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=3.54D-08 Max=4.17D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=8.76D-09 Max=6.61D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.26D-09 Max=1.61D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=6.77D-10 Max=7.04D-09 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=1.25D-10 Max=7.95D-10 NDo= 1 LinEq1: Iter= 15 NonCon= 0 RMS=2.04D-11 Max=1.21D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 15 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=2. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013112 -0.000031636 0.000009650 2 6 0.000042797 0.000007038 -0.000016658 3 6 -0.000037929 -0.000012274 0.000040816 4 6 -0.000017009 0.000087909 -0.000077256 5 6 0.000049710 -0.000021423 0.000020700 6 1 0.000000214 -0.000003903 0.000002529 7 1 -0.000011899 0.000015679 -0.000007752 8 1 -0.000018735 -0.000000244 -0.000004226 9 8 0.000001307 -0.000057647 0.000039708 10 1 -0.000000828 -0.000015186 0.000004114 11 1 0.000014793 -0.000000289 -0.000014602 12 8 -0.000011978 0.000006773 0.000012564 13 1 -0.000003364 -0.000000870 0.000001367 14 1 -0.000005393 0.000017480 -0.000000449 15 1 0.000011425 0.000008593 -0.000010505 ------------------------------------------------------------------- Cartesian Forces: Max 0.000087909 RMS 0.000026438 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000069198 RMS 0.000014859 Search for a local minimum. Step number 12 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 DE= -5.39D-07 DEPred=-3.73D-07 R= 1.45D+00 Trust test= 1.45D+00 RLast= 2.77D-02 DXMaxT set to 3.57D-01 ITU= 0 1 1 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00045 0.00379 0.00490 0.00543 0.02991 Eigenvalues --- 0.03020 0.05061 0.06338 0.06947 0.07191 Eigenvalues --- 0.07408 0.07547 0.09684 0.13421 0.15623 Eigenvalues --- 0.15983 0.16008 0.16046 0.16337 0.16647 Eigenvalues --- 0.19327 0.24126 0.24852 0.25419 0.26118 Eigenvalues --- 0.30416 0.30623 0.30843 0.32070 0.32142 Eigenvalues --- 0.32177 0.32204 0.32267 0.32276 0.32453 Eigenvalues --- 0.33677 0.37838 0.91074 1.00080 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-4.69677239D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.90145 -0.91694 -0.14523 0.24527 -0.08456 Iteration 1 RMS(Cart)= 0.00588114 RMS(Int)= 0.00002110 Iteration 2 RMS(Cart)= 0.00002351 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84518 0.00000 -0.00004 0.00002 -0.00002 2.84517 R2 2.06079 0.00000 0.00000 -0.00001 -0.00001 2.06078 R3 2.06790 0.00001 0.00008 0.00004 0.00012 2.06802 R4 2.06815 0.00000 -0.00004 -0.00003 -0.00006 2.06809 R5 2.87613 -0.00002 -0.00023 0.00000 -0.00023 2.87590 R6 2.32549 0.00002 0.00010 0.00001 0.00011 2.32559 R7 2.86471 -0.00002 -0.00030 0.00004 -0.00027 2.86444 R8 2.07098 0.00001 0.00005 0.00001 0.00005 2.07103 R9 2.07325 0.00001 0.00007 0.00000 0.00007 2.07332 R10 2.84467 -0.00001 -0.00003 0.00000 -0.00002 2.84465 R11 2.32326 0.00007 0.00020 0.00001 0.00021 2.32347 R12 2.06102 0.00000 -0.00004 0.00002 -0.00002 2.06100 R13 2.06944 0.00000 0.00010 -0.00001 0.00009 2.06953 R14 2.06606 0.00002 -0.00002 0.00001 -0.00001 2.06605 A1 1.91546 0.00000 -0.00001 0.00000 -0.00001 1.91545 A2 1.91946 -0.00001 -0.00047 -0.00021 -0.00068 1.91878 A3 1.91855 0.00002 0.00041 0.00028 0.00068 1.91924 A4 1.91831 0.00000 -0.00013 -0.00014 -0.00027 1.91804 A5 1.91759 0.00000 0.00035 0.00010 0.00045 1.91803 A6 1.87411 0.00000 -0.00015 -0.00002 -0.00017 1.87394 A7 2.03251 0.00002 0.00021 0.00004 0.00025 2.03277 A8 2.13746 -0.00001 -0.00004 0.00001 -0.00004 2.13742 A9 2.11316 -0.00001 -0.00017 -0.00004 -0.00021 2.11295 A10 1.93582 0.00001 0.00020 0.00003 0.00022 1.93604 A11 1.89723 0.00000 -0.00008 -0.00009 -0.00017 1.89706 A12 1.90202 0.00000 0.00008 0.00012 0.00020 1.90222 A13 1.90560 -0.00001 -0.00003 -0.00006 -0.00009 1.90551 A14 1.94409 0.00000 -0.00010 0.00002 -0.00008 1.94402 A15 1.87762 0.00000 -0.00008 -0.00002 -0.00010 1.87752 A16 2.03880 0.00004 0.00024 0.00001 0.00024 2.03904 A17 2.10543 -0.00001 -0.00005 0.00007 0.00002 2.10545 A18 2.13895 -0.00003 -0.00019 -0.00008 -0.00026 2.13868 A19 1.91850 -0.00001 -0.00007 -0.00004 -0.00012 1.91838 A20 1.91239 0.00003 -0.00047 0.00008 -0.00039 1.91200 A21 1.91757 -0.00001 0.00051 0.00003 0.00054 1.91811 A22 1.91398 0.00000 -0.00018 0.00001 -0.00017 1.91381 A23 1.92137 0.00000 0.00032 -0.00006 0.00026 1.92163 A24 1.87963 -0.00001 -0.00011 -0.00001 -0.00012 1.87951 D1 3.13072 0.00000 -0.00516 -0.00278 -0.00794 3.12278 D2 0.00038 0.00000 -0.00545 -0.00300 -0.00845 -0.00807 D3 -1.04007 -0.00001 -0.00563 -0.00309 -0.00871 -1.04879 D4 2.11278 -0.00001 -0.00591 -0.00331 -0.00923 2.10355 D5 1.01980 -0.00001 -0.00585 -0.00307 -0.00892 1.01088 D6 -2.11054 -0.00001 -0.00614 -0.00330 -0.00943 -2.11997 D7 3.12593 0.00000 -0.00396 -0.00243 -0.00639 3.11954 D8 -1.06200 -0.00001 -0.00392 -0.00255 -0.00647 -1.06847 D9 0.97962 -0.00001 -0.00402 -0.00256 -0.00658 0.97304 D10 -0.02675 0.00000 -0.00368 -0.00221 -0.00588 -0.03263 D11 2.06850 -0.00001 -0.00364 -0.00232 -0.00596 2.06254 D12 -2.17306 -0.00001 -0.00374 -0.00233 -0.00607 -2.17913 D13 -1.39869 0.00000 0.00153 0.00078 0.00232 -1.39637 D14 1.73786 0.00000 0.00202 0.00081 0.00283 1.74070 D15 2.79424 0.00000 0.00153 0.00091 0.00244 2.79669 D16 -0.35239 0.00000 0.00202 0.00094 0.00296 -0.34943 D17 0.72314 0.00001 0.00170 0.00097 0.00267 0.72581 D18 -2.42350 0.00001 0.00219 0.00100 0.00319 -2.42031 D19 3.04619 0.00000 -0.00399 0.00052 -0.00347 3.04271 D20 -1.13252 0.00001 -0.00455 0.00055 -0.00400 -1.13653 D21 0.92925 0.00001 -0.00467 0.00060 -0.00406 0.92519 D22 -0.09026 0.00000 -0.00449 0.00049 -0.00400 -0.09426 D23 2.01422 0.00001 -0.00506 0.00052 -0.00454 2.00968 D24 -2.20719 0.00001 -0.00517 0.00057 -0.00459 -2.21179 Item Value Threshold Converged? Maximum Force 0.000069 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.019322 0.001800 NO RMS Displacement 0.005881 0.001200 NO Predicted change in Energy=-2.986930D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013828 0.038436 0.043742 2 6 0 0.011819 -0.075419 1.544809 3 6 0 1.380926 -0.013635 2.206464 4 6 0 1.258338 -0.108820 3.714295 5 6 0 0.875788 1.150063 4.445639 6 1 0 0.722226 0.933124 5.503393 7 1 0 1.670990 1.894740 4.334038 8 1 0 -0.035777 1.569964 4.011991 9 8 0 1.461058 -1.174359 4.293315 10 1 0 1.985857 -0.851180 1.840857 11 1 0 1.882247 0.914114 1.903635 12 8 0 -1.010635 -0.222637 2.213701 13 1 0 -1.041130 -0.038065 -0.314071 14 1 0 0.417906 0.995340 -0.265353 15 1 0 0.595625 -0.754000 -0.401565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505597 0.000000 3 C 2.573988 1.521860 0.000000 4 C 3.887550 2.502318 1.515797 0.000000 5 C 4.626428 3.265435 2.573570 1.505322 0.000000 6 H 5.581221 4.146351 3.492846 2.138676 1.090635 7 H 4.969016 3.796601 2.872735 2.137432 1.095147 8 H 4.253594 2.965896 2.788326 2.140484 1.093306 9 O 4.658866 3.295793 2.389278 1.229526 2.401808 10 H 2.831922 2.141559 1.095944 2.142464 3.467292 11 H 2.796626 2.146260 1.097154 2.171208 2.744160 12 O 2.402188 1.230651 2.400687 2.722678 3.228691 13 H 1.090519 2.136710 3.495719 4.638997 5.266979 14 H 1.094348 2.141988 2.838189 4.214628 4.735720 15 H 1.094388 2.142352 2.822526 4.218500 5.215298 6 7 8 9 10 6 H 0.000000 7 H 1.786687 0.000000 8 H 1.790087 1.766989 0.000000 9 O 2.540009 3.076541 3.138625 0.000000 10 H 4.265521 3.722253 3.829199 2.528717 0.000000 11 H 3.782098 2.629280 2.924743 3.201514 1.769446 12 O 3.893670 4.021223 2.719856 3.367468 3.084322 13 H 6.155934 5.718064 4.723485 5.364711 3.803620 14 H 5.777102 4.851138 4.339550 5.155309 3.210020 15 H 6.142551 5.531562 5.027818 4.792450 2.640198 11 12 13 14 15 11 H 0.000000 12 O 3.123637 0.000000 13 H 3.790910 2.534685 0.000000 14 H 2.618282 3.109647 1.788598 0.000000 15 H 3.122811 3.114808 1.788626 1.763612 0.000000 Stoichiometry C5H8O2 Framework group C1[X(C5H8O2)] Deg. of freedom 39 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 2.598753 -0.179305 0.306722 2 6 0 1.185090 0.099661 -0.129805 3 6 0 0.089117 -0.681321 0.580805 4 6 0 -1.280074 -0.281939 0.067530 5 6 0 -1.866406 0.991388 0.616028 6 1 0 -2.799601 1.222669 0.101108 7 1 0 -2.056383 0.875243 1.688299 8 1 0 -1.155185 1.812377 0.491691 9 8 0 -1.865461 -0.976251 -0.761318 10 1 0 0.244488 -1.750601 0.397522 11 1 0 0.175412 -0.514541 1.661769 12 8 0 0.915480 0.904986 -1.020460 13 1 0 3.291860 0.421434 -0.283149 14 1 0 2.714248 0.054906 1.369456 15 1 0 2.826128 -1.242268 0.179855 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0000575 1.6172326 1.5488474 Standard basis: 6-31G(d) (6D, 7F) There are 121 symmetry adapted cartesian basis functions of A symmetry. There are 121 symmetry adapted basis functions of A symmetry. 121 basis functions, 228 primitive gaussians, 121 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 294.7190510192 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 15. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 2.598753 -0.179305 0.306722 2 C 2 1.9255 1.100 1.185090 0.099661 -0.129805 3 C 3 1.9255 1.100 0.089117 -0.681321 0.580805 4 C 4 1.9255 1.100 -1.280074 -0.281939 0.067530 5 C 5 1.9255 1.100 -1.866406 0.991388 0.616028 6 H 6 1.4430 1.100 -2.799601 1.222669 0.101108 7 H 7 1.4430 1.100 -2.056383 0.875243 1.688299 8 H 8 1.4430 1.100 -1.155185 1.812377 0.491691 9 O 9 1.7500 1.100 -1.865461 -0.976251 -0.761318 10 H 10 1.4430 1.100 0.244488 -1.750601 0.397522 11 H 11 1.4430 1.100 0.175412 -0.514541 1.661769 12 O 12 1.7500 1.100 0.915480 0.904986 -1.020460 13 H 13 1.4430 1.100 3.291860 0.421434 -0.283149 14 H 14 1.4430 1.100 2.714248 0.054906 1.369456 15 H 15 1.4430 1.100 2.826128 -1.242268 0.179855 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 121 RedAO= T EigKep= 3.55D-03 NBF= 121 NBsUse= 121 1.00D-06 EigRej= -1.00D+00 NBFU= 121 Initial guess from the checkpoint file: "/scratch/webmo-13362/350784/Gau-14525.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001313 -0.000169 0.000365 Ang= 0.16 deg. Keep R1 ints in memory in canonical form, NReq=32114173. 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=2 IEnd= 3287048. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 5. Iteration 1 A*A^-1 deviation from orthogonality is 4.15D-15 for 1233 149. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 371. Iteration 1 A^-1*A deviation from orthogonality is 6.79D-13 for 941 929. Error on total polarization charges = 0.00561 SCF Done: E(RHF) = -343.736766317 A.U. after 10 cycles NFock= 10 Conv=0.60D-08 -V/T= 2.0026 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 8 121 NBasis= 121 NAE= 27 NBE= 27 NFC= 7 NFV= 0 NROrb= 114 NOA= 20 NOB= 20 NVA= 94 NVB= 94 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 8 to 27 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.4081382488D-01 E2= -0.1276575850D+00 alpha-beta T2 = 0.2347557643D+00 E2= -0.7349824346D+00 beta-beta T2 = 0.4081382488D-01 E2= -0.1276575850D+00 ANorm= 0.1147337533D+01 E2 = -0.9902976047D+00 EUMP2 = -0.34472706392210D+03 IDoAtm=111111111111111 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=32357507. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=5.93D-03 Max=8.18D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.16D-03 Max=1.41D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=6.91D-04 Max=1.00D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.62D-04 Max=2.03D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.69D-05 Max=9.96D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.19D-05 Max=1.46D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.87D-06 Max=2.88D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=9.01D-07 Max=1.81D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=2.92D-07 Max=7.75D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=7.87D-08 Max=1.09D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=3.26D-08 Max=4.09D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=8.67D-09 Max=6.62D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.26D-09 Max=1.58D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=6.76D-10 Max=7.05D-09 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=1.25D-10 Max=8.01D-10 NDo= 1 LinEq1: Iter= 15 NonCon= 0 RMS=2.03D-11 Max=1.21D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 15 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=2. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000022637 -0.000017616 0.000012692 2 6 -0.000064235 -0.000022270 0.000025449 3 6 0.000040444 0.000052521 -0.000027407 4 6 -0.000016602 -0.000098877 0.000054490 5 6 0.000073203 0.000016265 -0.000023324 6 1 -0.000006249 0.000003302 0.000003416 7 1 -0.000022218 0.000008807 -0.000002195 8 1 -0.000019588 -0.000011361 0.000014727 9 8 -0.000025583 0.000063238 -0.000032430 10 1 -0.000008200 -0.000014081 0.000006505 11 1 0.000009217 -0.000015598 -0.000002456 12 8 0.000040201 0.000014576 -0.000020980 13 1 -0.000000832 -0.000000140 -0.000003126 14 1 -0.000017587 0.000010637 0.000001790 15 1 -0.000004608 0.000010597 -0.000007150 ------------------------------------------------------------------- Cartesian Forces: Max 0.000098877 RMS 0.000030255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000074415 RMS 0.000015648 Search for a local minimum. Step number 13 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 DE= -4.13D-07 DEPred=-2.99D-07 R= 1.38D+00 Trust test= 1.38D+00 RLast= 2.91D-02 DXMaxT set to 3.57D-01 ITU= 0 0 1 1 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00023 0.00248 0.00453 0.00498 0.03000 Eigenvalues --- 0.03011 0.05048 0.06388 0.06920 0.07151 Eigenvalues --- 0.07408 0.07738 0.09726 0.13459 0.15726 Eigenvalues --- 0.15987 0.16047 0.16180 0.16280 0.16698 Eigenvalues --- 0.19863 0.24846 0.25254 0.25846 0.28330 Eigenvalues --- 0.30569 0.30705 0.30894 0.32132 0.32165 Eigenvalues --- 0.32203 0.32212 0.32265 0.32376 0.32579 Eigenvalues --- 0.33791 0.36695 0.99606 1.05781 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-5.30217372D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.72399 -1.62952 -0.27959 0.34621 -0.16109 Iteration 1 RMS(Cart)= 0.01362893 RMS(Int)= 0.00011314 Iteration 2 RMS(Cart)= 0.00012747 RMS(Int)= 0.00000041 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84517 0.00000 -0.00004 -0.00002 -0.00005 2.84511 R2 2.06078 0.00000 0.00000 0.00000 0.00000 2.06078 R3 2.06802 0.00000 0.00020 0.00006 0.00025 2.06827 R4 2.06809 -0.00001 -0.00010 -0.00005 -0.00015 2.06794 R5 2.87590 0.00001 -0.00036 -0.00004 -0.00040 2.87549 R6 2.32559 -0.00005 0.00015 0.00000 0.00016 2.32575 R7 2.86444 0.00002 -0.00044 -0.00001 -0.00045 2.86399 R8 2.07103 0.00000 0.00010 0.00004 0.00014 2.07117 R9 2.07332 -0.00001 0.00010 -0.00001 0.00009 2.07341 R10 2.84465 0.00001 -0.00002 0.00003 0.00002 2.84466 R11 2.32347 -0.00007 0.00030 0.00000 0.00030 2.32377 R12 2.06100 0.00000 -0.00003 0.00000 -0.00003 2.06097 R13 2.06953 -0.00001 0.00015 -0.00001 0.00014 2.06966 R14 2.06605 0.00001 0.00001 0.00002 0.00003 2.06608 A1 1.91545 0.00000 -0.00003 0.00002 0.00000 1.91544 A2 1.91878 -0.00001 -0.00111 -0.00044 -0.00155 1.91723 A3 1.91924 0.00002 0.00117 0.00041 0.00158 1.92082 A4 1.91804 -0.00001 -0.00049 -0.00019 -0.00068 1.91736 A5 1.91803 -0.00001 0.00070 0.00024 0.00093 1.91897 A6 1.87394 0.00000 -0.00024 -0.00005 -0.00029 1.87365 A7 2.03277 0.00000 0.00044 0.00005 0.00049 2.03326 A8 2.13742 0.00000 -0.00008 0.00003 -0.00004 2.13737 A9 2.11295 0.00000 -0.00035 -0.00008 -0.00043 2.11252 A10 1.93604 -0.00003 0.00027 0.00000 0.00027 1.93631 A11 1.89706 0.00000 -0.00024 -0.00024 -0.00048 1.89658 A12 1.90222 0.00002 0.00041 0.00022 0.00063 1.90285 A13 1.90551 0.00000 -0.00017 -0.00006 -0.00023 1.90528 A14 1.94402 0.00001 -0.00012 0.00003 -0.00009 1.94393 A15 1.87752 0.00000 -0.00017 0.00004 -0.00013 1.87739 A16 2.03904 -0.00002 0.00038 -0.00006 0.00032 2.03936 A17 2.10545 0.00001 0.00003 0.00008 0.00011 2.10555 A18 2.13868 0.00000 -0.00040 -0.00002 -0.00042 2.13827 A19 1.91838 0.00000 -0.00024 0.00000 -0.00024 1.91814 A20 1.91200 0.00003 -0.00054 0.00009 -0.00046 1.91154 A21 1.91811 -0.00001 0.00094 -0.00006 0.00088 1.91899 A22 1.91381 0.00000 -0.00030 0.00006 -0.00023 1.91358 A23 1.92163 -0.00002 0.00033 -0.00007 0.00026 1.92189 A24 1.87951 0.00000 -0.00019 -0.00003 -0.00022 1.87930 D1 3.12278 0.00000 -0.01326 -0.00501 -0.01828 3.10451 D2 -0.00807 0.00000 -0.01412 -0.00536 -0.01948 -0.02755 D3 -1.04879 -0.00001 -0.01460 -0.00551 -0.02010 -1.06889 D4 2.10355 -0.00002 -0.01545 -0.00585 -0.02130 2.08225 D5 1.01088 -0.00001 -0.01485 -0.00559 -0.02044 0.99044 D6 -2.11997 -0.00001 -0.01571 -0.00593 -0.02164 -2.14161 D7 3.11954 0.00000 -0.01076 -0.00452 -0.01528 3.10426 D8 -1.06847 -0.00002 -0.01096 -0.00474 -0.01571 -1.08418 D9 0.97304 -0.00001 -0.01107 -0.00470 -0.01578 0.95727 D10 -0.03263 0.00000 -0.00992 -0.00418 -0.01410 -0.04673 D11 2.06254 -0.00001 -0.01012 -0.00440 -0.01452 2.04802 D12 -2.17913 0.00000 -0.01023 -0.00436 -0.01459 -2.19372 D13 -1.39637 -0.00001 0.00374 0.00122 0.00496 -1.39141 D14 1.74070 0.00000 0.00458 0.00120 0.00578 1.74648 D15 2.79669 0.00001 0.00398 0.00155 0.00554 2.80222 D16 -0.34943 0.00001 0.00482 0.00153 0.00636 -0.34307 D17 0.72581 0.00000 0.00438 0.00152 0.00589 0.73170 D18 -2.42031 0.00000 0.00521 0.00150 0.00671 -2.41360 D19 3.04271 0.00000 -0.00532 0.00102 -0.00430 3.03842 D20 -1.13653 0.00002 -0.00618 0.00116 -0.00502 -1.14155 D21 0.92519 0.00002 -0.00617 0.00114 -0.00504 0.92015 D22 -0.09426 0.00000 -0.00617 0.00104 -0.00513 -0.09939 D23 2.00968 0.00001 -0.00703 0.00118 -0.00586 2.00382 D24 -2.21179 0.00002 -0.00703 0.00116 -0.00587 -2.21766 Item Value Threshold Converged? Maximum Force 0.000074 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.046368 0.001800 NO RMS Displacement 0.013631 0.001200 NO Predicted change in Energy=-6.005288D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.014675 0.045064 0.046099 2 6 0 0.012221 -0.081276 1.546115 3 6 0 1.381229 -0.023424 2.207836 4 6 0 1.258037 -0.109808 3.715908 5 6 0 0.875862 1.153253 4.440229 6 1 0 0.717678 0.941111 5.498257 7 1 0 1.674043 1.894871 4.328815 8 1 0 -0.032487 1.574700 4.001321 9 8 0 1.460835 -1.171959 4.301432 10 1 0 1.981189 -0.866670 1.846955 11 1 0 1.888480 0.899557 1.900187 12 8 0 -1.009773 -0.234096 2.214606 13 1 0 -1.040068 -0.048285 -0.313189 14 1 0 0.397170 1.014092 -0.252671 15 1 0 0.611669 -0.729464 -0.407011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505568 0.000000 3 C 2.574169 1.521646 0.000000 4 C 3.887324 2.502174 1.515559 0.000000 5 C 4.618389 3.262795 2.573625 1.505331 0.000000 6 H 5.573623 4.142749 3.492492 2.138501 1.090619 7 H 4.961372 3.796081 2.874743 2.137160 1.095218 8 H 4.240741 2.961805 2.787325 2.141140 1.093323 9 O 4.665419 3.298461 2.389270 1.229687 2.401680 10 H 2.838629 2.141071 1.096015 2.142143 3.467983 11 H 2.791022 2.146567 1.097199 2.170972 2.746192 12 O 2.402202 1.230733 2.400275 2.722557 3.230132 13 H 1.090520 2.136683 3.495550 4.638825 5.263978 14 H 1.094483 2.140945 2.845858 4.213533 4.719303 15 H 1.094307 2.143406 2.815695 4.219032 5.206741 6 7 8 9 10 6 H 0.000000 7 H 1.786585 0.000000 8 H 1.790252 1.766920 0.000000 9 O 2.539633 3.074353 3.140734 0.000000 10 H 4.265740 3.725597 3.828377 2.527534 0.000000 11 H 3.783994 2.633413 2.925867 3.200005 1.769459 12 O 3.891987 4.025574 2.723817 3.367244 3.079151 13 H 6.151543 5.717557 4.718506 5.367671 3.803153 14 H 5.760315 4.836961 4.312230 5.162369 3.233390 15 H 6.137935 5.517592 5.015725 4.804823 2.640980 11 12 13 14 15 11 H 0.000000 12 O 3.127923 0.000000 13 H 3.791284 2.534796 0.000000 14 H 2.621436 3.102405 1.788284 0.000000 15 H 3.099535 3.122073 1.789146 1.763467 0.000000 Stoichiometry C5H8O2 Framework group C1[X(C5H8O2)] Deg. of freedom 39 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 2.597743 -0.173281 0.312918 2 6 0 1.185113 0.094803 -0.133562 3 6 0 0.088640 -0.682948 0.579359 4 6 0 -1.280530 -0.279430 0.069979 5 6 0 -1.859207 0.998761 0.615308 6 1 0 -2.791075 1.234027 0.099825 7 1 0 -2.050192 0.885772 1.687810 8 1 0 -1.143472 1.815665 0.489827 9 8 0 -1.872952 -0.974873 -0.753139 10 1 0 0.240413 -1.752565 0.394604 11 1 0 0.177909 -0.517680 1.660360 12 8 0 0.916419 0.890402 -1.033301 13 1 0 3.292428 0.410164 -0.292258 14 1 0 2.710591 0.092514 1.368623 15 1 0 2.825109 -1.239553 0.218711 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9994960 1.6160427 1.5501457 Standard basis: 6-31G(d) (6D, 7F) There are 121 symmetry adapted cartesian basis functions of A symmetry. There are 121 symmetry adapted basis functions of A symmetry. 121 basis functions, 228 primitive gaussians, 121 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 294.7214137446 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 15. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 2.597743 -0.173281 0.312918 2 C 2 1.9255 1.100 1.185113 0.094803 -0.133562 3 C 3 1.9255 1.100 0.088640 -0.682948 0.579359 4 C 4 1.9255 1.100 -1.280530 -0.279430 0.069979 5 C 5 1.9255 1.100 -1.859207 0.998761 0.615308 6 H 6 1.4430 1.100 -2.791075 1.234027 0.099825 7 H 7 1.4430 1.100 -2.050192 0.885772 1.687810 8 H 8 1.4430 1.100 -1.143472 1.815665 0.489827 9 O 9 1.7500 1.100 -1.872952 -0.974873 -0.753139 10 H 10 1.4430 1.100 0.240413 -1.752565 0.394604 11 H 11 1.4430 1.100 0.177909 -0.517680 1.660360 12 O 12 1.7500 1.100 0.916419 0.890402 -1.033301 13 H 13 1.4430 1.100 3.292428 0.410164 -0.292258 14 H 14 1.4430 1.100 2.710591 0.092514 1.368623 15 H 15 1.4430 1.100 2.825109 -1.239553 0.218711 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 121 RedAO= T EigKep= 3.55D-03 NBF= 121 NBsUse= 121 1.00D-06 EigRej= -1.00D+00 NBFU= 121 Initial guess from the checkpoint file: "/scratch/webmo-13362/350784/Gau-14525.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.003638 -0.000415 0.000831 Ang= 0.43 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=32100503. 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=2 IEnd= 3261458. Iteration 1 A*A^-1 deviation from unit magnitude is 5.44D-15 for 433. Iteration 1 A*A^-1 deviation from orthogonality is 4.77D-15 for 1227 151. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 397. Iteration 1 A^-1*A deviation from orthogonality is 1.18D-09 for 1245 1225. Iteration 2 A*A^-1 deviation from unit magnitude is 6.55D-15 for 408. Iteration 2 A*A^-1 deviation from orthogonality is 6.19D-15 for 1164 596. Iteration 2 A^-1*A deviation from unit magnitude is 2.00D-15 for 414. Iteration 2 A^-1*A deviation from orthogonality is 6.25D-16 for 962 109. Error on total polarization charges = 0.00561 SCF Done: E(RHF) = -343.736742475 A.U. after 11 cycles NFock= 11 Conv=0.46D-08 -V/T= 2.0026 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 8 121 NBasis= 121 NAE= 27 NBE= 27 NFC= 7 NFV= 0 NROrb= 114 NOA= 20 NOB= 20 NVA= 94 NVB= 94 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 8 to 27 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.4081584957D-01 E2= -0.1276613937D+00 alpha-beta T2 = 0.2347683530D+00 E2= -0.7349993679D+00 beta-beta T2 = 0.4081584957D-01 E2= -0.1276613937D+00 ANorm= 0.1147344783D+01 E2 = -0.9903221553D+00 EUMP2 = -0.34472706462989D+03 IDoAtm=111111111111111 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=32330176. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=5.93D-03 Max=8.20D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.16D-03 Max=1.41D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=6.92D-04 Max=1.01D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.62D-04 Max=2.03D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.69D-05 Max=1.00D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.19D-05 Max=1.45D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.88D-06 Max=2.87D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=9.00D-07 Max=1.80D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=2.89D-07 Max=7.71D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=6.95D-08 Max=9.64D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.53D-08 Max=3.39D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=8.28D-09 Max=8.07D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.23D-09 Max=1.49D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=6.74D-10 Max=7.06D-09 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=1.25D-10 Max=8.14D-10 NDo= 1 LinEq1: Iter= 15 NonCon= 0 RMS=2.03D-11 Max=1.22D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 15 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=2. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000070319 0.000007325 0.000009020 2 6 -0.000219347 -0.000067445 0.000078591 3 6 0.000165438 0.000150449 -0.000138833 4 6 -0.000005015 -0.000377398 0.000256818 5 6 0.000096065 0.000076700 -0.000086274 6 1 -0.000015041 0.000014520 0.000005609 7 1 -0.000038477 -0.000010065 0.000005844 8 1 -0.000011294 -0.000032652 0.000043506 9 8 -0.000067248 0.000241590 -0.000134202 10 1 -0.000026909 -0.000006159 0.000007150 11 1 -0.000003143 -0.000039159 0.000015409 12 8 0.000111173 0.000025911 -0.000066480 13 1 0.000008230 0.000003760 -0.000009407 14 1 -0.000036857 -0.000004092 0.000008720 15 1 -0.000027893 0.000016716 0.000004528 ------------------------------------------------------------------- Cartesian Forces: Max 0.000377398 RMS 0.000102521 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000284899 RMS 0.000050566 Search for a local minimum. Step number 14 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 DE= -7.08D-07 DEPred=-6.01D-07 R= 1.18D+00 Trust test= 1.18D+00 RLast= 6.47D-02 DXMaxT set to 3.57D-01 ITU= 0 0 0 1 1 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00011 0.00151 0.00454 0.00497 0.02977 Eigenvalues --- 0.03003 0.05003 0.06433 0.06911 0.07122 Eigenvalues --- 0.07407 0.07594 0.09740 0.13491 0.15766 Eigenvalues --- 0.15989 0.16051 0.16207 0.16321 0.16723 Eigenvalues --- 0.19128 0.24850 0.25266 0.25961 0.29672 Eigenvalues --- 0.30613 0.30814 0.31333 0.32135 0.32166 Eigenvalues --- 0.32203 0.32237 0.32254 0.32539 0.32769 Eigenvalues --- 0.33929 0.41793 0.99388 1.27842 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.95289928D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.16130 0.00000 -2.09780 1.03094 -0.09444 Iteration 1 RMS(Cart)= 0.02569834 RMS(Int)= 0.00039852 Iteration 2 RMS(Cart)= 0.00045179 RMS(Int)= 0.00000150 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000150 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84511 -0.00001 -0.00005 -0.00006 -0.00011 2.84500 R2 2.06078 -0.00001 -0.00001 0.00003 0.00002 2.06081 R3 2.06827 -0.00002 0.00035 0.00010 0.00045 2.06872 R4 2.06794 -0.00003 -0.00021 -0.00008 -0.00029 2.06765 R5 2.87549 0.00007 -0.00054 -0.00006 -0.00060 2.87489 R6 2.32575 -0.00013 0.00019 -0.00003 0.00016 2.32591 R7 2.86399 0.00010 -0.00051 -0.00010 -0.00061 2.86338 R8 2.07117 -0.00001 0.00017 0.00010 0.00027 2.07144 R9 2.07341 -0.00004 0.00011 -0.00002 0.00009 2.07350 R10 2.84466 0.00003 0.00000 0.00011 0.00011 2.84477 R11 2.32377 -0.00028 0.00038 -0.00004 0.00034 2.32411 R12 2.06097 0.00000 0.00000 -0.00003 -0.00003 2.06094 R13 2.06966 -0.00004 0.00015 0.00002 0.00017 2.06983 R14 2.06608 -0.00002 0.00003 0.00010 0.00013 2.06621 A1 1.91544 0.00001 -0.00003 0.00011 0.00007 1.91551 A2 1.91723 0.00000 -0.00209 -0.00078 -0.00287 1.91436 A3 1.92082 0.00001 0.00224 0.00066 0.00289 1.92371 A4 1.91736 -0.00002 -0.00099 -0.00037 -0.00136 1.91600 A5 1.91897 -0.00001 0.00123 0.00041 0.00164 1.92061 A6 1.87365 0.00001 -0.00037 -0.00003 -0.00040 1.87325 A7 2.03326 -0.00004 0.00067 0.00006 0.00073 2.03399 A8 2.13737 0.00003 -0.00003 0.00004 0.00001 2.13739 A9 2.11252 0.00001 -0.00063 -0.00009 -0.00073 2.11179 A10 1.93631 -0.00008 0.00030 -0.00006 0.00023 1.93654 A11 1.89658 0.00000 -0.00068 -0.00039 -0.00107 1.89551 A12 1.90285 0.00005 0.00090 0.00045 0.00135 1.90420 A13 1.90528 0.00002 -0.00035 -0.00009 -0.00044 1.90485 A14 1.94393 0.00001 -0.00003 -0.00001 -0.00004 1.94389 A15 1.87739 0.00000 -0.00017 0.00009 -0.00009 1.87730 A16 2.03936 -0.00011 0.00042 -0.00019 0.00023 2.03959 A17 2.10555 0.00006 0.00024 0.00009 0.00033 2.10588 A18 2.13827 0.00005 -0.00065 0.00009 -0.00056 2.13771 A19 1.91814 0.00002 -0.00031 -0.00005 -0.00036 1.91778 A20 1.91154 0.00004 -0.00052 0.00019 -0.00033 1.91121 A21 1.91899 -0.00001 0.00116 0.00002 0.00119 1.92017 A22 1.91358 -0.00001 -0.00031 0.00005 -0.00025 1.91332 A23 1.92189 -0.00004 0.00024 -0.00016 0.00009 1.92198 A24 1.87930 0.00000 -0.00028 -0.00006 -0.00033 1.87896 D1 3.10451 0.00000 -0.02531 -0.00899 -0.03430 3.07021 D2 -0.02755 -0.00001 -0.02701 -0.00956 -0.03658 -0.06413 D3 -1.06889 -0.00002 -0.02789 -0.00987 -0.03775 -1.10664 D4 2.08225 -0.00002 -0.02959 -0.01045 -0.04003 2.04221 D5 0.99044 0.00000 -0.02825 -0.00999 -0.03824 0.95220 D6 -2.14161 0.00000 -0.02995 -0.01056 -0.04052 -2.18213 D7 3.10426 -0.00001 -0.02120 -0.00779 -0.02898 3.07528 D8 -1.08418 -0.00002 -0.02188 -0.00818 -0.03006 -1.11424 D9 0.95727 0.00000 -0.02196 -0.00805 -0.03001 0.92726 D10 -0.04673 0.00000 -0.01952 -0.00722 -0.02674 -0.07346 D11 2.04802 -0.00002 -0.02020 -0.00761 -0.02781 2.02021 D12 -2.19372 0.00000 -0.02029 -0.00748 -0.02776 -2.22148 D13 -1.39141 -0.00002 0.00684 0.00211 0.00895 -1.38245 D14 1.74648 -0.00001 0.00793 0.00213 0.01007 1.75655 D15 2.80222 0.00001 0.00772 0.00269 0.01041 2.81263 D16 -0.34307 0.00002 0.00881 0.00271 0.01152 -0.33155 D17 0.73170 -0.00001 0.00817 0.00264 0.01081 0.74251 D18 -2.41360 0.00000 0.00926 0.00266 0.01193 -2.40167 D19 3.03842 0.00000 -0.00510 0.00154 -0.00356 3.03486 D20 -1.14155 0.00002 -0.00600 0.00170 -0.00430 -1.14585 D21 0.92015 0.00004 -0.00595 0.00176 -0.00420 0.91595 D22 -0.09939 -0.00001 -0.00622 0.00152 -0.00469 -0.10409 D23 2.00382 0.00001 -0.00712 0.00168 -0.00544 1.99839 D24 -2.21766 0.00003 -0.00707 0.00174 -0.00534 -2.22300 Item Value Threshold Converged? Maximum Force 0.000285 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.090143 0.001800 NO RMS Displacement 0.025711 0.001200 NO Predicted change in Energy=-9.429689D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015722 0.058012 0.050815 2 6 0 0.013020 -0.092235 1.548531 3 6 0 1.381830 -0.042103 2.210564 4 6 0 1.257107 -0.112036 3.719036 5 6 0 0.876217 1.159224 4.429684 6 1 0 0.713334 0.957430 5.489005 7 1 0 1.677816 1.896732 4.314687 8 1 0 -0.028699 1.580685 3.983585 9 8 0 1.458788 -1.167823 4.316703 10 1 0 1.971953 -0.896236 1.858748 11 1 0 1.900541 0.871527 1.894069 12 8 0 -1.008218 -0.255650 2.215823 13 1 0 -1.036376 -0.066511 -0.312532 14 1 0 0.358392 1.048411 -0.227679 15 1 0 0.641429 -0.681762 -0.416149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505508 0.000000 3 C 2.574430 1.521328 0.000000 4 C 3.886497 2.501847 1.515234 0.000000 5 C 4.602468 3.257652 2.573582 1.505390 0.000000 6 H 5.560070 4.137580 3.492009 2.138279 1.090602 7 H 4.942627 3.791985 2.876459 2.137041 1.095309 8 H 4.217272 2.954639 2.786868 2.142099 1.093392 9 O 4.677034 3.303015 2.389349 1.229865 2.401521 10 H 2.851326 2.140110 1.096158 2.141645 3.469187 11 H 2.780550 2.147317 1.097247 2.170693 2.749791 12 O 2.402226 1.230817 2.399574 2.722494 3.233287 13 H 1.090533 2.136691 3.494900 4.638500 5.258237 14 H 1.094719 2.138989 2.860362 4.210806 4.687371 15 H 1.094152 2.145322 2.803030 4.219408 5.189070 6 7 8 9 10 6 H 0.000000 7 H 1.786487 0.000000 8 H 1.790348 1.766835 0.000000 9 O 2.539035 3.072373 3.142910 0.000000 10 H 4.266024 3.730793 3.827882 2.525597 0.000000 11 H 3.786872 2.638189 2.931032 3.197382 1.769557 12 O 3.892175 4.031470 2.730672 3.366284 3.069083 13 H 6.145549 5.712470 4.710127 5.372946 3.801702 14 H 5.728415 4.805581 4.262382 5.174357 3.276951 15 H 6.128863 5.486668 4.992534 4.827444 2.644134 11 12 13 14 15 11 H 0.000000 12 O 3.136070 0.000000 13 H 3.791370 2.535576 0.000000 14 H 2.628941 3.088511 1.787632 0.000000 15 H 3.055352 3.135312 1.790056 1.763272 0.000000 Stoichiometry C5H8O2 Framework group C1[X(C5H8O2)] Deg. of freedom 39 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 2.595382 -0.160685 0.325032 2 6 0 1.185009 0.085134 -0.140772 3 6 0 0.087635 -0.684666 0.578685 4 6 0 -1.281406 -0.274556 0.075227 5 6 0 -1.845414 1.014028 0.611551 6 1 0 -2.777032 1.253462 0.097575 7 1 0 -2.033647 0.911790 1.685710 8 1 0 -1.122837 1.823533 0.477053 9 8 0 -1.886658 -0.973536 -0.735739 10 1 0 0.232671 -1.755341 0.393802 11 1 0 0.182392 -0.519471 1.659278 12 8 0 0.918204 0.859426 -1.059574 13 1 0 3.293568 0.387153 -0.308743 14 1 0 2.702935 0.166849 1.364053 15 1 0 2.822352 -1.230628 0.295443 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9972933 1.6139463 1.5530345 Standard basis: 6-31G(d) (6D, 7F) There are 121 symmetry adapted cartesian basis functions of A symmetry. There are 121 symmetry adapted basis functions of A symmetry. 121 basis functions, 228 primitive gaussians, 121 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 294.7320153107 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 15. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 2.595382 -0.160685 0.325032 2 C 2 1.9255 1.100 1.185009 0.085134 -0.140772 3 C 3 1.9255 1.100 0.087635 -0.684666 0.578685 4 C 4 1.9255 1.100 -1.281406 -0.274556 0.075227 5 C 5 1.9255 1.100 -1.845414 1.014028 0.611551 6 H 6 1.4430 1.100 -2.777032 1.253462 0.097575 7 H 7 1.4430 1.100 -2.033647 0.911790 1.685710 8 H 8 1.4430 1.100 -1.122837 1.823533 0.477053 9 O 9 1.7500 1.100 -1.886658 -0.973536 -0.735739 10 H 10 1.4430 1.100 0.232671 -1.755341 0.393802 11 H 11 1.4430 1.100 0.182392 -0.519471 1.659278 12 O 12 1.7500 1.100 0.918204 0.859426 -1.059574 13 H 13 1.4430 1.100 3.293568 0.387153 -0.308743 14 H 14 1.4430 1.100 2.702935 0.166849 1.364053 15 H 15 1.4430 1.100 2.822352 -1.230628 0.295443 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 121 RedAO= T EigKep= 3.54D-03 NBF= 121 NBsUse= 121 1.00D-06 EigRej= -1.00D+00 NBFU= 121 Initial guess from the checkpoint file: "/scratch/webmo-13362/350784/Gau-14525.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 0.008171 -0.000785 0.001568 Ang= 0.96 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=32103113. 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=2 IEnd= 3266568. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 76. Iteration 1 A*A^-1 deviation from orthogonality is 5.30D-15 for 954 52. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 1165. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-13 for 1257 1227. Error on total polarization charges = 0.00561 SCF Done: E(RHF) = -343.736713515 A.U. after 11 cycles NFock= 11 Conv=0.88D-08 -V/T= 2.0026 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 8 121 NBasis= 121 NAE= 27 NBE= 27 NFC= 7 NFV= 0 NROrb= 114 NOA= 20 NOB= 20 NVA= 94 NVB= 94 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 8 to 27 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.4081800330D-01 E2= -0.1276661433D+00 alpha-beta T2 = 0.2347822167D+00 E2= -0.7350190536D+00 beta-beta T2 = 0.4081800330D-01 E2= -0.1276661433D+00 ANorm= 0.1147352702D+01 E2 = -0.9903513402D+00 EUMP2 = -0.34472706485538D+03 IDoAtm=111111111111111 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=32335570. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=5.93D-03 Max=8.28D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.16D-03 Max=1.41D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=6.92D-04 Max=1.02D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.62D-04 Max=2.03D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.70D-05 Max=1.01D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.19D-05 Max=1.42D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.88D-06 Max=2.85D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=9.00D-07 Max=1.78D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=2.88D-07 Max=7.68D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=6.29D-08 Max=8.51D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.48D-08 Max=1.76D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=5.79D-09 Max=6.90D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.04D-09 Max=2.17D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=6.56D-10 Max=6.83D-09 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=1.24D-10 Max=8.31D-10 NDo= 1 LinEq1: Iter= 15 NonCon= 0 RMS=2.03D-11 Max=1.21D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 15 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=2. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000121544 0.000040574 -0.000006544 2 6 -0.000391548 -0.000104010 0.000111162 3 6 0.000331641 0.000257549 -0.000289250 4 6 0.000030006 -0.000691010 0.000511950 5 6 0.000097064 0.000158605 -0.000154927 6 1 -0.000023532 0.000027006 0.000005883 7 1 -0.000061576 -0.000046912 0.000015072 8 1 0.000017758 -0.000067281 0.000080488 9 8 -0.000117147 0.000442563 -0.000249924 10 1 -0.000057771 0.000024503 -0.000000430 11 1 -0.000029542 -0.000065548 0.000039497 12 8 0.000176278 0.000038492 -0.000118276 13 1 0.000023781 0.000015446 -0.000019920 14 1 -0.000065546 -0.000026939 0.000032029 15 1 -0.000051412 -0.000003039 0.000043191 ------------------------------------------------------------------- Cartesian Forces: Max 0.000691010 RMS 0.000189261 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000522847 RMS 0.000094040 Search for a local minimum. Step number 15 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 2 4 5 6 7 8 9 10 11 12 13 14 15 DE= -2.25D-07 DEPred=-9.43D-07 R= 2.39D-01 Trust test= 2.39D-01 RLast= 1.20D-01 DXMaxT set to 3.57D-01 ITU= 0 0 0 0 1 1 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00028 0.00099 0.00442 0.00504 0.02866 Eigenvalues --- 0.03003 0.04926 0.06417 0.06883 0.07103 Eigenvalues --- 0.07408 0.07427 0.09743 0.13502 0.15763 Eigenvalues --- 0.15968 0.16001 0.16056 0.16224 0.16875 Eigenvalues --- 0.18405 0.24848 0.25260 0.25972 0.29423 Eigenvalues --- 0.30613 0.30785 0.31267 0.32137 0.32171 Eigenvalues --- 0.32200 0.32243 0.32256 0.32510 0.32644 Eigenvalues --- 0.33926 0.43185 0.98981 1.27469 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-5.90408230D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.89636 0.01973 -0.58516 -1.01690 1.68596 Iteration 1 RMS(Cart)= 0.01638776 RMS(Int)= 0.00015399 Iteration 2 RMS(Cart)= 0.00017052 RMS(Int)= 0.00000173 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000173 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84500 -0.00005 0.00008 -0.00011 -0.00003 2.84497 R2 2.06081 -0.00002 0.00001 -0.00004 -0.00002 2.06078 R3 2.06872 -0.00006 -0.00032 -0.00005 -0.00036 2.06836 R4 2.06765 -0.00004 0.00017 -0.00006 0.00011 2.06776 R5 2.87489 0.00014 0.00065 -0.00001 0.00064 2.87554 R6 2.32591 -0.00022 -0.00034 0.00004 -0.00030 2.32561 R7 2.86338 0.00022 0.00086 -0.00002 0.00084 2.86422 R8 2.07144 -0.00005 -0.00015 -0.00005 -0.00020 2.07123 R9 2.07350 -0.00008 -0.00018 -0.00004 -0.00022 2.07327 R10 2.84477 0.00004 0.00000 0.00004 0.00003 2.84481 R11 2.32411 -0.00052 -0.00060 0.00007 -0.00053 2.32358 R12 2.06094 0.00000 0.00012 -0.00010 0.00002 2.06096 R13 2.06983 -0.00008 -0.00032 -0.00008 -0.00040 2.06944 R14 2.06621 -0.00007 0.00005 -0.00004 0.00002 2.06623 A1 1.91551 0.00004 -0.00003 0.00019 0.00017 1.91568 A2 1.91436 -0.00001 0.00196 -0.00038 0.00158 1.91594 A3 1.92371 -0.00005 -0.00172 -0.00020 -0.00191 1.92179 A4 1.91600 -0.00002 0.00062 -0.00002 0.00061 1.91661 A5 1.92061 -0.00001 -0.00134 0.00030 -0.00104 1.91957 A6 1.87325 0.00005 0.00052 0.00010 0.00061 1.87386 A7 2.03399 -0.00012 -0.00065 -0.00034 -0.00098 2.03300 A8 2.13739 0.00005 0.00013 0.00002 0.00015 2.13753 A9 2.11179 0.00006 0.00050 0.00032 0.00082 2.11261 A10 1.93654 -0.00011 -0.00069 0.00059 -0.00010 1.93644 A11 1.89551 -0.00001 0.00043 -0.00035 0.00008 1.89559 A12 1.90420 0.00007 -0.00049 -0.00005 -0.00054 1.90366 A13 1.90485 0.00004 0.00012 -0.00004 0.00008 1.90492 A14 1.94389 0.00002 0.00042 -0.00013 0.00029 1.94418 A15 1.87730 0.00000 0.00024 -0.00004 0.00021 1.87751 A16 2.03959 -0.00021 -0.00056 -0.00005 -0.00061 2.03899 A17 2.10588 0.00012 0.00002 -0.00005 -0.00003 2.10586 A18 2.13771 0.00009 0.00053 0.00009 0.00062 2.13833 A19 1.91778 0.00004 0.00028 -0.00001 0.00027 1.91805 A20 1.91121 0.00003 0.00156 0.00016 0.00172 1.91293 A21 1.92017 -0.00002 -0.00174 -0.00044 -0.00219 1.91799 A22 1.91332 -0.00002 0.00060 0.00021 0.00081 1.91413 A23 1.92198 -0.00005 -0.00102 0.00008 -0.00093 1.92104 A24 1.87896 0.00002 0.00034 0.00000 0.00034 1.87931 D1 3.07021 0.00000 0.02145 -0.00238 0.01907 3.08928 D2 -0.06413 0.00000 0.02278 -0.00212 0.02065 -0.04347 D3 -1.10664 -0.00002 0.02344 -0.00252 0.02092 -1.08572 D4 2.04221 -0.00002 0.02477 -0.00226 0.02251 2.06472 D5 0.95220 0.00001 0.02423 -0.00275 0.02148 0.97368 D6 -2.18213 0.00001 0.02555 -0.00249 0.02306 -2.15907 D7 3.07528 0.00001 0.01711 0.00043 0.01754 3.09281 D8 -1.11424 -0.00001 0.01711 0.00051 0.01762 -1.09662 D9 0.92726 0.00001 0.01737 0.00024 0.01761 0.94487 D10 -0.07346 0.00001 0.01580 0.00017 0.01598 -0.05749 D11 2.02021 -0.00001 0.01580 0.00026 0.01606 2.03627 D12 -2.22148 0.00001 0.01606 -0.00001 0.01605 -2.20543 D13 -1.38245 -0.00004 -0.00613 0.00130 -0.00483 -1.38728 D14 1.75655 -0.00003 -0.00781 0.00084 -0.00697 1.74958 D15 2.81263 0.00002 -0.00631 0.00140 -0.00491 2.80772 D16 -0.33155 0.00003 -0.00800 0.00094 -0.00705 -0.33861 D17 0.74251 -0.00001 -0.00694 0.00155 -0.00539 0.73712 D18 -2.40167 -0.00001 -0.00863 0.00109 -0.00754 -2.40921 D19 3.03486 0.00000 0.01279 0.00255 0.01534 3.05020 D20 -1.14585 0.00002 0.01469 0.00290 0.01759 -1.12826 D21 0.91595 0.00005 0.01500 0.00274 0.01774 0.93369 D22 -0.10409 -0.00001 0.01451 0.00302 0.01753 -0.08656 D23 1.99839 0.00001 0.01641 0.00337 0.01978 2.01817 D24 -2.22300 0.00004 0.01672 0.00321 0.01993 -2.20307 Item Value Threshold Converged? Maximum Force 0.000523 0.000450 NO RMS Force 0.000094 0.000300 YES Maximum Displacement 0.052666 0.001800 NO RMS Displacement 0.016390 0.001200 NO Predicted change in Energy=-9.049731D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013633 0.051342 0.047852 2 6 0 0.012463 -0.084540 1.546974 3 6 0 1.381391 -0.031883 2.209348 4 6 0 1.256962 -0.111575 3.717807 5 6 0 0.876248 1.155541 4.435946 6 1 0 0.728552 0.950804 5.496937 7 1 0 1.668796 1.900886 4.311167 8 1 0 -0.038834 1.568231 4.002544 9 8 0 1.456491 -1.171514 4.308227 10 1 0 1.975579 -0.880892 1.852344 11 1 0 1.895157 0.886198 1.898117 12 8 0 -1.009852 -0.240110 2.214197 13 1 0 -1.036862 -0.054351 -0.314176 14 1 0 0.383430 1.029161 -0.242318 15 1 0 0.625525 -0.709631 -0.410076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505494 0.000000 3 C 2.573924 1.521669 0.000000 4 C 3.887097 2.502404 1.515679 0.000000 5 C 4.611563 3.260381 2.573497 1.505407 0.000000 6 H 5.572468 4.145712 3.492866 2.138497 1.090611 7 H 4.942392 3.784986 2.869816 2.138150 1.095098 8 H 4.235704 2.960424 2.791588 2.140540 1.093401 9 O 4.669843 3.300189 2.389496 1.229584 2.401704 10 H 2.842924 2.140385 1.096050 2.142011 3.468514 11 H 2.786385 2.147130 1.097129 2.171201 2.747962 12 O 2.402176 1.230658 2.400298 2.723199 3.231313 13 H 1.090520 2.136791 3.495229 4.639158 5.261890 14 H 1.094527 2.139979 2.851737 4.212710 4.705847 15 H 1.094212 2.143975 2.809281 4.218507 5.198622 6 7 8 9 10 6 H 0.000000 7 H 1.786831 0.000000 8 H 1.789779 1.766892 0.000000 9 O 2.539126 3.079728 3.136183 0.000000 10 H 4.265354 3.725348 3.831374 2.526910 0.000000 11 H 3.783734 2.627478 2.938385 3.199256 1.769511 12 O 3.900860 4.019491 2.722345 3.366797 3.074791 13 H 6.155978 5.704151 4.718359 5.369494 3.801550 14 H 5.750156 4.811059 4.299739 5.167387 3.251284 15 H 6.136812 5.494848 5.010115 4.813130 2.640175 11 12 13 14 15 11 H 0.000000 12 O 3.131701 0.000000 13 H 3.791518 2.535331 0.000000 14 H 2.624351 3.096247 1.787846 0.000000 15 H 3.079999 3.127574 1.789447 1.763563 0.000000 Stoichiometry C5H8O2 Framework group C1[X(C5H8O2)] Deg. of freedom 39 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 2.596542 -0.168594 0.317728 2 6 0 1.184939 0.091229 -0.136562 3 6 0 0.088317 -0.684058 0.578859 4 6 0 -1.281257 -0.277939 0.072285 5 6 0 -1.853419 1.004511 0.614692 6 1 0 -2.792290 1.234853 0.109818 7 1 0 -2.028930 0.902354 1.690796 8 1 0 -1.139965 1.820453 0.470656 9 8 0 -1.878471 -0.973820 -0.746838 10 1 0 0.237776 -1.753784 0.392647 11 1 0 0.180056 -0.519988 1.659765 12 8 0 0.917113 0.878747 -1.043537 13 1 0 3.293037 0.399824 -0.299547 14 1 0 2.707514 0.122959 1.366857 15 1 0 2.822943 -1.236983 0.249992 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9978099 1.6153253 1.5514472 Standard basis: 6-31G(d) (6D, 7F) There are 121 symmetry adapted cartesian basis functions of A symmetry. There are 121 symmetry adapted basis functions of A symmetry. 121 basis functions, 228 primitive gaussians, 121 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 294.7292895866 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 15. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 2.596542 -0.168594 0.317728 2 C 2 1.9255 1.100 1.184939 0.091229 -0.136562 3 C 3 1.9255 1.100 0.088317 -0.684058 0.578859 4 C 4 1.9255 1.100 -1.281257 -0.277939 0.072285 5 C 5 1.9255 1.100 -1.853419 1.004511 0.614692 6 H 6 1.4430 1.100 -2.792290 1.234853 0.109818 7 H 7 1.4430 1.100 -2.028930 0.902354 1.690796 8 H 8 1.4430 1.100 -1.139965 1.820453 0.470656 9 O 9 1.7500 1.100 -1.878471 -0.973820 -0.746838 10 H 10 1.4430 1.100 0.237776 -1.753784 0.392647 11 H 11 1.4430 1.100 0.180056 -0.519988 1.659765 12 O 12 1.7500 1.100 0.917113 0.878747 -1.043537 13 H 13 1.4430 1.100 3.293037 0.399824 -0.299547 14 H 14 1.4430 1.100 2.707514 0.122959 1.366857 15 H 15 1.4430 1.100 2.822943 -1.236983 0.249992 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 121 RedAO= T EigKep= 3.55D-03 NBF= 121 NBsUse= 121 1.00D-06 EigRej= -1.00D+00 NBFU= 121 Initial guess from the checkpoint file: "/scratch/webmo-13362/350784/Gau-14525.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.004990 0.000340 -0.000948 Ang= -0.58 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=32094977. 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=2 IEnd= 3251250. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 430. Iteration 1 A*A^-1 deviation from orthogonality is 7.01D-15 for 1239 578. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 864. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-12 for 1266 1222. Error on total polarization charges = 0.00561 SCF Done: E(RHF) = -343.736752192 A.U. after 11 cycles NFock= 11 Conv=0.60D-08 -V/T= 2.0026 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 8 121 NBasis= 121 NAE= 27 NBE= 27 NFC= 7 NFV= 0 NROrb= 114 NOA= 20 NOB= 20 NVA= 94 NVB= 94 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 8 to 27 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.4081505229D-01 E2= -0.1276608460D+00 alpha-beta T2 = 0.2347622372D+00 E2= -0.7349925953D+00 beta-beta T2 = 0.4081505229D-01 E2= -0.1276608460D+00 ANorm= 0.1147341423D+01 E2 = -0.9903142874D+00 EUMP2 = -0.34472706647903D+03 IDoAtm=111111111111111 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=32319235. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=5.93D-03 Max=8.30D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.16D-03 Max=1.41D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=6.92D-04 Max=1.02D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.62D-04 Max=2.02D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.69D-05 Max=1.01D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.19D-05 Max=1.44D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.88D-06 Max=2.85D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=9.00D-07 Max=1.79D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=2.89D-07 Max=7.65D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=6.86D-08 Max=9.46D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.42D-08 Max=3.25D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=8.19D-09 Max=8.32D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.22D-09 Max=1.44D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=6.74D-10 Max=7.07D-09 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=1.24D-10 Max=8.21D-10 NDo= 1 LinEq1: Iter= 15 NonCon= 0 RMS=2.03D-11 Max=1.23D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 15 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=2. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000028606 -0.000007797 -0.000012338 2 6 -0.000124299 -0.000041937 0.000037294 3 6 0.000109520 0.000071714 -0.000065739 4 6 -0.000003340 -0.000186004 0.000148427 5 6 0.000018485 0.000040168 -0.000041751 6 1 -0.000004606 0.000004517 0.000013945 7 1 -0.000001624 -0.000013163 0.000003529 8 1 0.000006490 -0.000020032 0.000018322 9 8 -0.000032797 0.000123396 -0.000083624 10 1 -0.000007455 -0.000001909 0.000002660 11 1 -0.000008793 -0.000021758 0.000010483 12 8 0.000044885 0.000013091 -0.000012926 13 1 0.000001191 0.000003804 -0.000000508 14 1 -0.000008496 0.000003560 -0.000004047 15 1 -0.000017768 0.000032349 -0.000013727 ------------------------------------------------------------------- Cartesian Forces: Max 0.000186004 RMS 0.000053888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000153897 RMS 0.000028381 Search for a local minimum. Step number 16 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -1.62D-06 DEPred=-9.05D-07 R= 1.79D+00 TightC=F SS= 1.41D+00 RLast= 8.15D-02 DXNew= 6.0000D-01 2.4439D-01 Trust test= 1.79D+00 RLast= 8.15D-02 DXMaxT set to 3.57D-01 ITU= 1 0 0 0 0 1 1 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00019 0.00091 0.00450 0.00508 0.02959 Eigenvalues --- 0.03009 0.04968 0.06377 0.06882 0.07097 Eigenvalues --- 0.07343 0.07409 0.09721 0.13338 0.15804 Eigenvalues --- 0.16006 0.16037 0.16176 0.16396 0.16625 Eigenvalues --- 0.18608 0.24740 0.24932 0.25514 0.26378 Eigenvalues --- 0.30505 0.30783 0.31108 0.32037 0.32143 Eigenvalues --- 0.32192 0.32216 0.32250 0.32294 0.32740 Eigenvalues --- 0.33844 0.35147 0.93394 0.99967 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.17521004D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.93791 0.72897 -3.00967 3.33964 -0.99685 Iteration 1 RMS(Cart)= 0.00802395 RMS(Int)= 0.00003612 Iteration 2 RMS(Cart)= 0.00004170 RMS(Int)= 0.00000132 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000132 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84497 0.00003 0.00004 0.00005 0.00008 2.84505 R2 2.06078 0.00000 0.00000 0.00000 0.00001 2.06079 R3 2.06836 0.00000 -0.00016 0.00004 -0.00012 2.06824 R4 2.06776 -0.00002 0.00010 0.00000 0.00010 2.06786 R5 2.87554 0.00006 0.00027 0.00008 0.00036 2.87589 R6 2.32561 -0.00005 -0.00013 0.00003 -0.00010 2.32550 R7 2.86422 0.00006 0.00032 0.00002 0.00034 2.86456 R8 2.07123 0.00000 -0.00007 0.00000 -0.00007 2.07116 R9 2.07327 -0.00003 -0.00006 -0.00002 -0.00008 2.07319 R10 2.84481 0.00002 0.00002 -0.00002 0.00000 2.84481 R11 2.32358 -0.00015 -0.00024 0.00002 -0.00023 2.32335 R12 2.06096 0.00001 0.00003 0.00002 0.00005 2.06101 R13 2.06944 -0.00001 -0.00009 0.00000 -0.00009 2.06935 R14 2.06623 -0.00002 0.00000 -0.00001 -0.00001 2.06622 A1 1.91568 0.00000 0.00003 -0.00002 0.00002 1.91570 A2 1.91594 0.00000 0.00093 -0.00009 0.00085 1.91679 A3 1.92179 0.00004 -0.00097 0.00011 -0.00086 1.92094 A4 1.91661 -0.00001 0.00037 -0.00004 0.00034 1.91695 A5 1.91957 -0.00001 -0.00058 0.00005 -0.00053 1.91904 A6 1.87386 -0.00002 0.00021 -0.00002 0.00019 1.87405 A7 2.03300 0.00000 -0.00034 0.00006 -0.00028 2.03272 A8 2.13753 0.00001 0.00006 0.00001 0.00008 2.13761 A9 2.11261 -0.00002 0.00027 -0.00007 0.00020 2.11281 A10 1.93644 -0.00005 -0.00024 -0.00005 -0.00028 1.93615 A11 1.89559 0.00001 0.00024 -0.00004 0.00020 1.89579 A12 1.90366 0.00003 -0.00033 0.00005 -0.00028 1.90338 A13 1.90492 0.00002 0.00015 -0.00006 0.00009 1.90501 A14 1.94418 0.00001 0.00008 0.00011 0.00019 1.94437 A15 1.87751 0.00000 0.00012 -0.00001 0.00011 1.87762 A16 2.03899 -0.00006 -0.00030 0.00009 -0.00021 2.03878 A17 2.10586 0.00002 0.00000 -0.00009 -0.00009 2.10577 A18 2.13833 0.00004 0.00031 -0.00001 0.00030 2.13863 A19 1.91805 0.00002 0.00018 0.00001 0.00019 1.91824 A20 1.91293 0.00000 0.00035 -0.00002 0.00034 1.91327 A21 1.91799 -0.00001 -0.00059 -0.00009 -0.00068 1.91730 A22 1.91413 0.00000 0.00016 0.00005 0.00020 1.91434 A23 1.92104 -0.00001 -0.00024 0.00003 -0.00021 1.92083 A24 1.87931 0.00001 0.00015 0.00001 0.00016 1.87947 D1 3.08928 0.00000 0.01084 -0.00066 0.01018 3.09946 D2 -0.04347 0.00000 0.01153 -0.00073 0.01080 -0.03267 D3 -1.08572 -0.00001 0.01193 -0.00078 0.01115 -1.07456 D4 2.06472 -0.00001 0.01262 -0.00084 0.01177 2.07650 D5 0.97368 0.00000 0.01216 -0.00078 0.01137 0.98505 D6 -2.15907 -0.00001 0.01285 -0.00085 0.01200 -2.14707 D7 3.09281 -0.00001 0.00902 0.00034 0.00936 3.10217 D8 -1.09662 -0.00002 0.00921 0.00021 0.00942 -1.08720 D9 0.94487 0.00000 0.00930 0.00020 0.00950 0.95437 D10 -0.05749 0.00000 0.00834 0.00040 0.00874 -0.04875 D11 2.03627 -0.00001 0.00853 0.00028 0.00880 2.04507 D12 -2.20543 0.00000 0.00862 0.00027 0.00889 -2.19654 D13 -1.38728 -0.00001 -0.00305 -0.00073 -0.00378 -1.39106 D14 1.74958 -0.00001 -0.00358 -0.00089 -0.00447 1.74511 D15 2.80772 0.00000 -0.00330 -0.00061 -0.00391 2.80381 D16 -0.33861 0.00000 -0.00382 -0.00077 -0.00459 -0.34320 D17 0.73712 -0.00001 -0.00359 -0.00062 -0.00421 0.73291 D18 -2.40921 -0.00001 -0.00411 -0.00078 -0.00490 -2.41410 D19 3.05020 0.00000 0.00328 0.00021 0.00349 3.05369 D20 -1.12826 0.00001 0.00381 0.00026 0.00408 -1.12418 D21 0.93369 0.00001 0.00385 0.00022 0.00407 0.93776 D22 -0.08656 0.00000 0.00382 0.00037 0.00419 -0.08237 D23 2.01817 0.00000 0.00435 0.00043 0.00477 2.02294 D24 -2.20307 0.00001 0.00438 0.00038 0.00477 -2.19830 Item Value Threshold Converged? Maximum Force 0.000154 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.027353 0.001800 NO RMS Displacement 0.008024 0.001200 NO Predicted change in Energy=-7.394565D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013085 0.047232 0.046246 2 6 0 0.012195 -0.081063 1.546095 3 6 0 1.381186 -0.025878 2.208565 4 6 0 1.256780 -0.111044 3.716907 5 6 0 0.876504 1.153722 4.439406 6 1 0 0.732138 0.946266 5.500354 7 1 0 1.667200 1.900845 4.313931 8 1 0 -0.040730 1.565426 4.009645 9 8 0 1.455287 -1.173310 4.303224 10 1 0 1.978420 -0.871511 1.848764 11 1 0 1.891418 0.895112 1.900283 12 8 0 -1.010391 -0.233222 2.213592 13 1 0 -1.037547 -0.049310 -0.314859 14 1 0 0.395127 1.018508 -0.250123 15 1 0 0.616909 -0.724106 -0.407139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505538 0.000000 3 C 2.573899 1.521857 0.000000 4 C 3.887333 2.502462 1.515859 0.000000 5 C 4.616876 3.262357 2.573483 1.505406 0.000000 6 H 5.577715 4.148480 3.493165 2.138652 1.090637 7 H 4.946955 3.785223 2.868210 2.138359 1.095051 8 H 4.244315 2.963580 2.792487 2.140041 1.093394 9 O 4.665586 3.298072 2.389495 1.229464 2.401794 10 H 2.838881 2.140668 1.096011 2.142204 3.468028 11 H 2.789889 2.147055 1.097086 2.171460 2.746648 12 O 2.402220 1.230604 2.400554 2.723041 3.230826 13 H 1.090523 2.136847 3.495495 4.639277 5.264401 14 H 1.094463 2.140582 2.847490 4.213747 4.716109 15 H 1.094264 2.143434 2.813103 4.218180 5.204098 6 7 8 9 10 6 H 0.000000 7 H 1.786942 0.000000 8 H 1.789663 1.766953 0.000000 9 O 2.539422 3.081469 3.134474 0.000000 10 H 4.265166 3.722884 3.832106 2.527672 0.000000 11 H 3.782467 2.624399 2.938014 3.200423 1.769514 12 O 3.902615 4.016860 2.720512 3.365991 3.077906 13 H 6.159518 5.704775 4.722537 5.366962 3.801754 14 H 5.760796 4.819468 4.316794 5.163426 3.237949 15 H 6.140187 5.502907 5.018210 4.805433 2.639041 11 12 13 14 15 11 H 0.000000 12 O 3.129184 0.000000 13 H 3.791783 2.535276 0.000000 14 H 2.622662 3.100355 1.788011 0.000000 15 H 3.093612 3.123669 1.789159 1.763674 0.000000 Stoichiometry C5H8O2 Framework group C1[X(C5H8O2)] Deg. of freedom 39 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 2.597272 -0.171972 0.314057 2 6 0 1.184920 0.094220 -0.134327 3 6 0 0.088651 -0.682850 0.580099 4 6 0 -1.280954 -0.279525 0.070847 5 6 0 -1.858275 0.999723 0.615342 6 1 0 -2.798328 1.227054 0.111248 7 1 0 -2.032527 0.895811 1.691435 8 1 0 -1.148059 1.818493 0.471395 9 8 0 -1.873347 -0.974645 -0.752232 10 1 0 0.240395 -1.752419 0.395065 11 1 0 0.178588 -0.517522 1.660920 12 8 0 0.916323 0.887360 -1.036087 13 1 0 3.292723 0.406332 -0.295167 14 1 0 2.710085 0.102046 1.367640 15 1 0 2.823628 -1.239096 0.227907 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9982012 1.6159345 1.5508251 Standard basis: 6-31G(d) (6D, 7F) There are 121 symmetry adapted cartesian basis functions of A symmetry. There are 121 symmetry adapted basis functions of A symmetry. 121 basis functions, 228 primitive gaussians, 121 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 294.7277000682 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 15. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 2.597272 -0.171972 0.314057 2 C 2 1.9255 1.100 1.184920 0.094220 -0.134327 3 C 3 1.9255 1.100 0.088651 -0.682850 0.580099 4 C 4 1.9255 1.100 -1.280954 -0.279525 0.070847 5 C 5 1.9255 1.100 -1.858275 0.999723 0.615342 6 H 6 1.4430 1.100 -2.798328 1.227054 0.111248 7 H 7 1.4430 1.100 -2.032527 0.895811 1.691435 8 H 8 1.4430 1.100 -1.148059 1.818493 0.471395 9 O 9 1.7500 1.100 -1.873347 -0.974645 -0.752232 10 H 10 1.4430 1.100 0.240395 -1.752419 0.395065 11 H 11 1.4430 1.100 0.178588 -0.517522 1.660920 12 O 12 1.7500 1.100 0.916323 0.887360 -1.036087 13 H 13 1.4430 1.100 3.292723 0.406332 -0.295167 14 H 14 1.4430 1.100 2.710085 0.102046 1.367640 15 H 15 1.4430 1.100 2.823628 -1.239096 0.227907 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 121 RedAO= T EigKep= 3.55D-03 NBF= 121 NBsUse= 121 1.00D-06 EigRej= -1.00D+00 NBFU= 121 Initial guess from the checkpoint file: "/scratch/webmo-13362/350784/Gau-14525.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.002141 0.000264 -0.000571 Ang= -0.26 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=32103227. 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=2 IEnd= 3266568. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 558. Iteration 1 A*A^-1 deviation from orthogonality is 5.40D-15 for 1203 154. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 77. Iteration 1 A^-1*A deviation from orthogonality is 1.51D-10 for 1258 1225. Iteration 2 A*A^-1 deviation from unit magnitude is 8.77D-15 for 19. Iteration 2 A*A^-1 deviation from orthogonality is 6.86D-15 for 1203 154. Iteration 2 A^-1*A deviation from unit magnitude is 1.78D-15 for 77. Iteration 2 A^-1*A deviation from orthogonality is 1.42D-15 for 1260 173. Error on total polarization charges = 0.00561 SCF Done: E(RHF) = -343.736767279 A.U. after 10 cycles NFock= 10 Conv=0.62D-08 -V/T= 2.0026 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 8 121 NBasis= 121 NAE= 27 NBE= 27 NFC= 7 NFV= 0 NROrb= 114 NOA= 20 NOB= 20 NVA= 94 NVB= 94 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 8 to 27 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.4081379714D-01 E2= -0.1276581062D+00 alpha-beta T2 = 0.2347556860D+00 E2= -0.7349825418D+00 beta-beta T2 = 0.4081379714D-01 E2= -0.1276581062D+00 ANorm= 0.1147337474D+01 E2 = -0.9902987542D+00 EUMP2 = -0.34472706603353D+03 IDoAtm=111111111111111 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=32335630. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=5.93D-03 Max=8.28D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.16D-03 Max=1.41D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=6.91D-04 Max=1.01D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.62D-04 Max=2.02D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.69D-05 Max=1.01D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.19D-05 Max=1.45D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.88D-06 Max=2.85D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=9.01D-07 Max=1.79D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=2.92D-07 Max=7.68D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=7.82D-08 Max=1.07D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=3.23D-08 Max=4.11D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=8.65D-09 Max=6.68D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.25D-09 Max=1.51D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=6.76D-10 Max=7.07D-09 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=1.25D-10 Max=8.14D-10 NDo= 1 LinEq1: Iter= 15 NonCon= 0 RMS=2.03D-11 Max=1.23D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 15 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=2. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001107 -0.000018058 -0.000002389 2 6 -0.000004694 -0.000006322 0.000013972 3 6 0.000008456 -0.000013757 0.000001918 4 6 -0.000011260 0.000016432 -0.000001455 5 6 0.000004959 -0.000004773 0.000004276 6 1 0.000003235 -0.000002511 0.000001582 7 1 0.000004889 -0.000001115 0.000000239 8 1 0.000000171 -0.000001072 -0.000001797 9 8 -0.000000012 -0.000008348 -0.000007067 10 1 0.000006828 -0.000004518 0.000005104 11 1 -0.000001829 -0.000003914 -0.000001765 12 8 -0.000004666 0.000004859 0.000007272 13 1 -0.000003196 0.000000421 0.000008271 14 1 0.000005000 0.000003168 -0.000007598 15 1 -0.000008988 0.000039509 -0.000020563 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039509 RMS 0.000009354 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000047617 RMS 0.000011234 Search for a local minimum. Step number 17 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= 4.45D-07 DEPred=-7.39D-07 R=-6.02D-01 Trust test=-6.02D-01 RLast= 3.85D-02 DXMaxT set to 1.78D-01 ITU= -1 1 0 0 0 0 1 1 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00010 0.00076 0.00391 0.00507 0.02992 Eigenvalues --- 0.03079 0.05062 0.06260 0.06854 0.07075 Eigenvalues --- 0.07398 0.07446 0.09741 0.13306 0.15370 Eigenvalues --- 0.15799 0.16015 0.16187 0.16546 0.17002 Eigenvalues --- 0.19222 0.21597 0.24891 0.25373 0.26182 Eigenvalues --- 0.30472 0.30795 0.31274 0.32051 0.32157 Eigenvalues --- 0.32185 0.32215 0.32257 0.32354 0.32837 Eigenvalues --- 0.33821 0.36152 0.88412 0.99824 Eigenvalue 1 is 9.89D-05 Eigenvector: D6 D4 D5 D3 D2 1 -0.34188 -0.33962 -0.32332 -0.32107 -0.31008 D1 D8 D9 D7 D11 1 -0.29152 -0.25114 -0.24824 -0.23689 -0.23283 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-7.48982524D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.31288 -0.51298 0.93311 -1.72439 0.99139 Iteration 1 RMS(Cart)= 0.00607940 RMS(Int)= 0.00002329 Iteration 2 RMS(Cart)= 0.00002599 RMS(Int)= 0.00000108 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000108 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84505 0.00002 0.00000 -0.00004 -0.00004 2.84502 R2 2.06079 0.00000 0.00002 -0.00002 0.00000 2.06079 R3 2.06824 0.00000 0.00011 -0.00002 0.00009 2.06832 R4 2.06786 -0.00002 -0.00006 -0.00005 -0.00011 2.06775 R5 2.87589 0.00001 -0.00006 0.00002 -0.00004 2.87585 R6 2.32550 0.00001 -0.00001 0.00001 0.00000 2.32550 R7 2.86456 -0.00001 -0.00007 0.00004 -0.00003 2.86453 R8 2.07116 0.00001 0.00008 -0.00004 0.00004 2.07121 R9 2.07319 0.00000 0.00000 -0.00002 -0.00003 2.07317 R10 2.84481 0.00000 0.00006 -0.00001 0.00004 2.84485 R11 2.32335 0.00000 -0.00002 0.00001 -0.00001 2.32334 R12 2.06101 0.00000 0.00002 -0.00002 0.00000 2.06100 R13 2.06935 0.00000 0.00004 -0.00004 0.00001 2.06936 R14 2.06622 0.00000 0.00006 -0.00004 0.00002 2.06623 A1 1.91570 -0.00002 0.00003 -0.00001 0.00003 1.91573 A2 1.91679 0.00000 -0.00062 -0.00010 -0.00072 1.91606 A3 1.92094 0.00005 0.00067 0.00006 0.00073 1.92166 A4 1.91695 0.00000 -0.00034 -0.00001 -0.00035 1.91660 A5 1.91904 -0.00001 0.00032 0.00006 0.00038 1.91942 A6 1.87405 -0.00003 -0.00007 0.00001 -0.00007 1.87398 A7 2.03272 0.00002 0.00016 -0.00004 0.00012 2.03285 A8 2.13761 -0.00001 0.00005 -0.00002 0.00003 2.13764 A9 2.11281 -0.00002 -0.00021 0.00006 -0.00014 2.11267 A10 1.93615 -0.00002 -0.00016 0.00000 -0.00016 1.93599 A11 1.89579 0.00001 -0.00026 0.00004 -0.00022 1.89557 A12 1.90338 0.00001 0.00039 -0.00007 0.00032 1.90370 A13 1.90501 0.00001 -0.00008 0.00004 -0.00004 1.90497 A14 1.94437 0.00000 0.00006 0.00000 0.00006 1.94442 A15 1.87762 0.00000 0.00005 0.00000 0.00005 1.87767 A16 2.03878 0.00000 -0.00009 -0.00001 -0.00009 2.03868 A17 2.10577 -0.00001 0.00011 0.00001 0.00012 2.10589 A18 2.13863 0.00001 -0.00003 0.00000 -0.00003 2.13860 A19 1.91824 0.00000 -0.00003 0.00002 0.00000 1.91824 A20 1.91327 0.00000 -0.00003 -0.00003 -0.00005 1.91322 A21 1.91730 0.00000 0.00022 -0.00004 0.00018 1.91749 A22 1.91434 0.00000 -0.00005 0.00001 -0.00004 1.91430 A23 1.92083 0.00000 -0.00007 0.00003 -0.00004 1.92079 A24 1.87947 0.00000 -0.00005 0.00000 -0.00004 1.87942 D1 3.09946 0.00000 -0.00765 -0.00047 -0.00812 3.09133 D2 -0.03267 0.00000 -0.00825 -0.00058 -0.00883 -0.04150 D3 -1.07456 0.00000 -0.00844 -0.00055 -0.00900 -1.08356 D4 2.07650 -0.00001 -0.00904 -0.00066 -0.00971 2.06679 D5 0.98505 0.00000 -0.00851 -0.00057 -0.00908 0.97598 D6 -2.14707 -0.00001 -0.00911 -0.00068 -0.00979 -2.15686 D7 3.10217 -0.00002 -0.00668 -0.00001 -0.00669 3.09548 D8 -1.08720 -0.00002 -0.00704 0.00006 -0.00698 -1.09418 D9 0.95437 -0.00001 -0.00691 0.00004 -0.00687 0.94750 D10 -0.04875 -0.00001 -0.00608 0.00010 -0.00599 -0.05473 D11 2.04507 -0.00001 -0.00645 0.00017 -0.00628 2.03879 D12 -2.19654 0.00000 -0.00632 0.00015 -0.00617 -2.20271 D13 -1.39106 0.00000 0.00142 -0.00001 0.00141 -1.38966 D14 1.74511 0.00000 0.00164 -0.00012 0.00152 1.74663 D15 2.80381 0.00000 0.00190 -0.00009 0.00181 2.80562 D16 -0.34320 0.00000 0.00212 -0.00020 0.00192 -0.34128 D17 0.73291 -0.00001 0.00185 -0.00010 0.00174 0.73465 D18 -2.41410 -0.00001 0.00207 -0.00021 0.00185 -2.41225 D19 3.05369 0.00000 -0.00032 -0.00014 -0.00047 3.05322 D20 -1.12418 0.00000 -0.00042 -0.00013 -0.00055 -1.12473 D21 0.93776 0.00000 -0.00036 -0.00017 -0.00053 0.93723 D22 -0.08237 0.00000 -0.00055 -0.00003 -0.00058 -0.08295 D23 2.02294 0.00000 -0.00064 -0.00002 -0.00067 2.02227 D24 -2.19830 0.00000 -0.00058 -0.00006 -0.00064 -2.19895 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.021234 0.001800 NO RMS Displacement 0.006080 0.001200 NO Predicted change in Energy=-6.180868D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013313 0.050167 0.047336 2 6 0 0.012387 -0.083780 1.546663 3 6 0 1.381383 -0.030123 2.209202 4 6 0 1.256335 -0.111677 3.717676 5 6 0 0.876783 1.155160 4.436971 6 1 0 0.731360 0.950289 5.498275 7 1 0 1.668423 1.901112 4.310450 8 1 0 -0.039649 1.567004 4.005617 9 8 0 1.453855 -1.172632 4.306679 10 1 0 1.976536 -0.878121 1.851451 11 1 0 1.894021 0.888868 1.899001 12 8 0 -1.009992 -0.238479 2.213893 13 1 0 -1.036704 -0.053986 -0.314693 14 1 0 0.385763 1.026733 -0.244224 15 1 0 0.624224 -0.712870 -0.409407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505518 0.000000 3 C 2.573963 1.521837 0.000000 4 C 3.887106 2.502296 1.515844 0.000000 5 C 4.613261 3.261293 2.573416 1.505430 0.000000 6 H 5.574719 4.147464 3.493098 2.138668 1.090635 7 H 4.942508 3.784280 2.868329 2.138345 1.095056 8 H 4.239043 2.962137 2.792357 2.140200 1.093403 9 O 4.667957 3.298654 2.389559 1.229457 2.401791 10 H 2.841838 2.140503 1.096035 2.142177 3.468227 11 H 2.787473 2.147262 1.097072 2.171476 2.747176 12 O 2.402219 1.230604 2.400439 2.722808 3.231752 13 H 1.090524 2.136849 3.495391 4.639112 5.263248 14 H 1.094509 2.140076 2.850878 4.213137 4.708629 15 H 1.094208 2.143900 2.810079 4.218271 5.200067 6 7 8 9 10 6 H 0.000000 7 H 1.786919 0.000000 8 H 1.789642 1.766935 0.000000 9 O 2.539427 3.081227 3.134773 0.000000 10 H 4.265310 3.723674 3.831980 2.527465 0.000000 11 H 3.782898 2.624999 2.938840 3.200069 1.769553 12 O 3.902901 4.018371 2.722427 3.364957 3.075688 13 H 6.158345 5.703690 4.720891 5.367619 3.801446 14 H 5.753397 4.811945 4.305116 5.166115 3.248212 15 H 6.138263 5.495480 5.013082 4.810523 2.639608 11 12 13 14 15 11 H 0.000000 12 O 3.131031 0.000000 13 H 3.791908 2.535448 0.000000 14 H 2.624360 3.096972 1.787829 0.000000 15 H 3.083293 3.126885 1.789352 1.763623 0.000000 Stoichiometry C5H8O2 Framework group C1[X(C5H8O2)] Deg. of freedom 39 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 2.596709 -0.168736 0.316949 2 6 0 1.184833 0.091927 -0.136086 3 6 0 0.088446 -0.683007 0.580433 4 6 0 -1.281128 -0.278438 0.072128 5 6 0 -1.855289 1.003175 0.614464 6 1 0 -2.795400 1.231324 0.110854 7 1 0 -2.028693 0.901857 1.690945 8 1 0 -1.143657 1.820305 0.468152 9 8 0 -1.876074 -0.974407 -0.748378 10 1 0 0.238711 -1.752919 0.396035 11 1 0 0.179640 -0.516942 1.661022 12 8 0 0.916534 0.879693 -1.042634 13 1 0 3.292892 0.400959 -0.299508 14 1 0 2.708311 0.120562 1.366617 15 1 0 2.823088 -1.236959 0.246649 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9975705 1.6154439 1.5517317 Standard basis: 6-31G(d) (6D, 7F) There are 121 symmetry adapted cartesian basis functions of A symmetry. There are 121 symmetry adapted basis functions of A symmetry. 121 basis functions, 228 primitive gaussians, 121 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 294.7337610848 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 15. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 2.596709 -0.168736 0.316949 2 C 2 1.9255 1.100 1.184833 0.091927 -0.136086 3 C 3 1.9255 1.100 0.088446 -0.683007 0.580433 4 C 4 1.9255 1.100 -1.281128 -0.278438 0.072128 5 C 5 1.9255 1.100 -1.855289 1.003175 0.614464 6 H 6 1.4430 1.100 -2.795400 1.231324 0.110854 7 H 7 1.4430 1.100 -2.028693 0.901857 1.690945 8 H 8 1.4430 1.100 -1.143657 1.820305 0.468152 9 O 9 1.7500 1.100 -1.876074 -0.974407 -0.748378 10 H 10 1.4430 1.100 0.238711 -1.752919 0.396035 11 H 11 1.4430 1.100 0.179640 -0.516942 1.661022 12 O 12 1.7500 1.100 0.916534 0.879693 -1.042634 13 H 13 1.4430 1.100 3.292892 0.400959 -0.299508 14 H 14 1.4430 1.100 2.708311 0.120562 1.366617 15 H 15 1.4430 1.100 2.823088 -1.236959 0.246649 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 121 RedAO= T EigKep= 3.55D-03 NBF= 121 NBsUse= 121 1.00D-06 EigRej= -1.00D+00 NBFU= 121 Initial guess from the checkpoint file: "/scratch/webmo-13362/350784/Gau-14525.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.002037 -0.000173 0.000321 Ang= 0.24 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=32097725. 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=2 IEnd= 3256352. Iteration 1 A*A^-1 deviation from unit magnitude is 5.44D-15 for 879. Iteration 1 A*A^-1 deviation from orthogonality is 5.67D-15 for 1240 578. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 1104. Iteration 1 A^-1*A deviation from orthogonality is 1.66D-11 for 1256 1223. Error on total polarization charges = 0.00561 SCF Done: E(RHF) = -343.736766893 A.U. after 10 cycles NFock= 10 Conv=0.49D-08 -V/T= 2.0026 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 8 121 NBasis= 121 NAE= 27 NBE= 27 NFC= 7 NFV= 0 NROrb= 114 NOA= 20 NOB= 20 NVA= 94 NVB= 94 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 8 to 27 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.4081370643D-01 E2= -0.1276583435D+00 alpha-beta T2 = 0.2347555407D+00 E2= -0.7349830070D+00 beta-beta T2 = 0.4081370643D-01 E2= -0.1276583435D+00 ANorm= 0.1147337332D+01 E2 = -0.9902996939D+00 EUMP2 = -0.34472706658718D+03 IDoAtm=111111111111111 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=32324696. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=5.93D-03 Max=8.30D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.16D-03 Max=1.41D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=6.91D-04 Max=1.02D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.62D-04 Max=2.02D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.69D-05 Max=1.01D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.19D-05 Max=1.44D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.88D-06 Max=2.84D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=9.00D-07 Max=1.79D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=2.91D-07 Max=7.66D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=7.58D-08 Max=1.04D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=3.07D-08 Max=4.01D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=8.59D-09 Max=6.98D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.25D-09 Max=1.47D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=6.76D-10 Max=7.08D-09 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=1.25D-10 Max=8.20D-10 NDo= 1 LinEq1: Iter= 15 NonCon= 0 RMS=2.04D-11 Max=1.23D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 15 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=2. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001613 -0.000009787 -0.000005479 2 6 -0.000001605 -0.000001180 0.000009302 3 6 0.000004076 -0.000010565 0.000001684 4 6 -0.000003641 0.000008454 0.000001006 5 6 0.000001658 -0.000001503 0.000000883 6 1 0.000003908 -0.000004670 0.000001165 7 1 0.000004051 -0.000002309 0.000000851 8 1 0.000002459 -0.000002117 0.000001573 9 8 0.000000040 -0.000009103 -0.000005405 10 1 0.000001770 -0.000002913 0.000002550 11 1 -0.000000863 -0.000002826 -0.000000668 12 8 -0.000005438 0.000000178 0.000008652 13 1 -0.000001896 0.000002068 0.000006311 14 1 0.000003365 0.000003217 -0.000006077 15 1 -0.000006271 0.000033055 -0.000016348 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033055 RMS 0.000007094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000035569 RMS 0.000008567 Search for a local minimum. Step number 18 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= -5.54D-07 DEPred=-6.18D-07 R= 8.96D-01 Trust test= 8.96D-01 RLast= 2.78D-02 DXMaxT set to 1.78D-01 ITU= 0 -1 1 0 0 0 0 1 1 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00010 0.00075 0.00347 0.00478 0.02967 Eigenvalues --- 0.03006 0.05026 0.06294 0.06856 0.07041 Eigenvalues --- 0.07396 0.07430 0.09771 0.13306 0.15596 Eigenvalues --- 0.15795 0.16020 0.16178 0.16317 0.16906 Eigenvalues --- 0.18875 0.21906 0.24874 0.25354 0.26335 Eigenvalues --- 0.30468 0.30773 0.31321 0.32056 0.32159 Eigenvalues --- 0.32182 0.32219 0.32258 0.32316 0.32945 Eigenvalues --- 0.33720 0.34825 0.90428 0.99635 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-5.37129105D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.64359 -0.71121 -0.95607 0.67748 -0.65379 Iteration 1 RMS(Cart)= 0.02026478 RMS(Int)= 0.00025697 Iteration 2 RMS(Cart)= 0.00028780 RMS(Int)= 0.00000060 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000060 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84502 0.00002 -0.00006 -0.00003 -0.00009 2.84493 R2 2.06079 0.00000 0.00003 -0.00003 -0.00001 2.06078 R3 2.06832 0.00000 0.00033 -0.00005 0.00028 2.06860 R4 2.06775 -0.00002 -0.00028 -0.00006 -0.00033 2.06742 R5 2.87585 0.00000 -0.00014 -0.00001 -0.00014 2.87571 R6 2.32550 0.00001 0.00002 0.00000 0.00001 2.32552 R7 2.86453 0.00000 -0.00015 0.00007 -0.00008 2.86445 R8 2.07121 0.00000 0.00019 -0.00006 0.00013 2.07133 R9 2.07317 0.00000 -0.00006 -0.00003 -0.00008 2.07308 R10 2.84485 0.00000 0.00014 0.00002 0.00017 2.84502 R11 2.32334 0.00000 0.00000 -0.00003 -0.00003 2.32331 R12 2.06100 0.00000 0.00002 -0.00004 -0.00002 2.06098 R13 2.06936 0.00000 0.00005 -0.00004 0.00001 2.06937 R14 2.06623 0.00000 0.00010 -0.00007 0.00003 2.06626 A1 1.91573 -0.00001 0.00011 0.00003 0.00014 1.91587 A2 1.91606 0.00000 -0.00231 -0.00004 -0.00236 1.91371 A3 1.92166 0.00004 0.00233 -0.00004 0.00230 1.92396 A4 1.91660 0.00000 -0.00116 0.00000 -0.00116 1.91544 A5 1.91942 -0.00001 0.00122 0.00004 0.00127 1.92069 A6 1.87398 -0.00002 -0.00021 0.00000 -0.00021 1.87377 A7 2.03285 0.00002 0.00044 -0.00012 0.00032 2.03317 A8 2.13764 0.00000 0.00012 0.00003 0.00015 2.13779 A9 2.11267 -0.00001 -0.00055 0.00009 -0.00046 2.11221 A10 1.93599 -0.00001 -0.00037 0.00007 -0.00030 1.93569 A11 1.89557 0.00001 -0.00088 -0.00003 -0.00091 1.89466 A12 1.90370 0.00000 0.00116 -0.00006 0.00110 1.90480 A13 1.90497 0.00001 -0.00028 0.00010 -0.00018 1.90479 A14 1.94442 0.00000 0.00023 -0.00011 0.00012 1.94454 A15 1.87767 0.00000 0.00012 0.00003 0.00015 1.87782 A16 2.03868 -0.00001 -0.00018 -0.00018 -0.00036 2.03832 A17 2.10589 0.00000 0.00033 0.00011 0.00044 2.10633 A18 2.13860 0.00001 -0.00015 0.00007 -0.00008 2.13852 A19 1.91824 0.00000 -0.00007 0.00000 -0.00007 1.91817 A20 1.91322 0.00000 -0.00003 -0.00007 -0.00010 1.91312 A21 1.91749 0.00000 0.00049 0.00008 0.00057 1.91806 A22 1.91430 0.00000 -0.00006 -0.00004 -0.00010 1.91420 A23 1.92079 0.00000 -0.00019 0.00002 -0.00016 1.92063 A24 1.87942 0.00000 -0.00015 0.00000 -0.00014 1.87928 D1 3.09133 0.00000 -0.02673 -0.00050 -0.02723 3.06410 D2 -0.04150 0.00000 -0.02885 -0.00040 -0.02925 -0.07075 D3 -1.08356 0.00000 -0.02957 -0.00050 -0.03007 -1.11363 D4 2.06679 -0.00001 -0.03168 -0.00040 -0.03209 2.03470 D5 0.97598 0.00000 -0.02982 -0.00055 -0.03037 0.94560 D6 -2.15686 -0.00001 -0.03194 -0.00045 -0.03239 -2.18925 D7 3.09548 -0.00002 -0.02163 -0.00062 -0.02225 3.07324 D8 -1.09418 -0.00001 -0.02276 -0.00047 -0.02323 -1.11740 D9 0.94750 -0.00001 -0.02247 -0.00048 -0.02295 0.92456 D10 -0.05473 -0.00001 -0.01954 -0.00071 -0.02025 -0.07499 D11 2.03879 -0.00001 -0.02067 -0.00056 -0.02123 2.01756 D12 -2.20271 0.00000 -0.02038 -0.00057 -0.02096 -2.22367 D13 -1.38966 0.00000 0.00475 0.00018 0.00493 -1.38472 D14 1.74663 0.00000 0.00508 0.00015 0.00523 1.75186 D15 2.80562 0.00000 0.00625 0.00011 0.00636 2.81198 D16 -0.34128 0.00000 0.00657 0.00008 0.00666 -0.33462 D17 0.73465 0.00000 0.00613 0.00008 0.00621 0.74087 D18 -2.41225 0.00000 0.00646 0.00005 0.00651 -2.40574 D19 3.05322 0.00000 -0.00020 -0.00045 -0.00066 3.05257 D20 -1.12473 0.00000 -0.00034 -0.00055 -0.00088 -1.12562 D21 0.93723 0.00000 -0.00024 -0.00054 -0.00078 0.93645 D22 -0.08295 0.00000 -0.00054 -0.00043 -0.00096 -0.08391 D23 2.02227 0.00000 -0.00067 -0.00052 -0.00119 2.02108 D24 -2.19895 0.00000 -0.00057 -0.00051 -0.00108 -2.20003 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.071998 0.001800 NO RMS Displacement 0.020274 0.001200 NO Predicted change in Energy=-1.488175D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013888 0.060091 0.051013 2 6 0 0.012880 -0.092650 1.548477 3 6 0 1.381813 -0.044324 2.211382 4 6 0 1.254891 -0.113795 3.720262 5 6 0 0.877774 1.159918 4.428801 6 1 0 0.729922 0.963877 5.491422 7 1 0 1.671982 1.902380 4.297869 8 1 0 -0.036619 1.571525 3.992875 9 8 0 1.449220 -1.170298 4.318231 10 1 0 1.969718 -0.900277 1.860454 11 1 0 1.902690 0.867786 1.894822 12 8 0 -1.008906 -0.255961 2.214575 13 1 0 -1.033040 -0.069260 -0.314817 14 1 0 0.354592 1.053423 -0.224278 15 1 0 0.648380 -0.674770 -0.416198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505472 0.000000 3 C 2.574116 1.521761 0.000000 4 C 3.886312 2.501937 1.515802 0.000000 5 C 4.601055 3.257796 2.573169 1.505519 0.000000 6 H 5.564902 4.144540 3.492863 2.138686 1.090622 7 H 4.926659 3.780466 2.868324 2.138354 1.095062 8 H 4.221755 2.957534 2.792245 2.140705 1.093420 9 O 4.675862 3.300899 2.389806 1.229442 2.401808 10 H 2.851504 2.139815 1.096102 2.142060 3.468883 11 H 2.779438 2.147971 1.097027 2.171492 2.748971 12 O 2.402280 1.230610 2.400070 2.722514 3.235285 13 H 1.090520 2.136905 3.494827 4.638801 5.259658 14 H 1.094656 2.138437 2.862284 4.210978 4.683610 15 H 1.094032 2.145384 2.799921 4.218157 5.185818 6 7 8 9 10 6 H 0.000000 7 H 1.786851 0.000000 8 H 1.789544 1.766863 0.000000 9 O 2.539384 3.080810 3.135469 0.000000 10 H 4.265688 3.726195 3.831763 2.526756 0.000000 11 H 3.784198 2.626451 2.942446 3.198801 1.769667 12 O 3.905029 4.023147 2.728992 3.362107 3.068020 13 H 6.155309 5.699244 4.716062 5.370198 3.799861 14 H 5.728710 4.786027 4.266831 5.174701 3.282024 15 H 6.131214 5.469176 4.995496 4.827184 2.641955 11 12 13 14 15 11 H 0.000000 12 O 3.137267 0.000000 13 H 3.791975 2.536388 0.000000 14 H 2.630904 3.085712 1.787215 0.000000 15 H 3.048538 3.137350 1.789998 1.763461 0.000000 Stoichiometry C5H8O2 Framework group C1[X(C5H8O2)] Deg. of freedom 39 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 2.594689 -0.157552 0.326834 2 6 0 1.184612 0.084112 -0.141914 3 6 0 0.087694 -0.682682 0.582346 4 6 0 -1.281798 -0.274653 0.076718 5 6 0 -1.845277 1.015570 0.610013 6 1 0 -2.786066 1.245265 0.108403 7 1 0 -2.014802 0.924858 1.688064 8 1 0 -1.129336 1.827081 0.453662 9 8 0 -1.885335 -0.974475 -0.734159 10 1 0 0.233085 -1.753907 0.401305 11 1 0 0.182975 -0.512967 1.661970 12 8 0 0.917604 0.852433 -1.065381 13 1 0 3.293746 0.381644 -0.313339 14 1 0 2.702161 0.183483 1.361443 15 1 0 2.820565 -1.227892 0.310827 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9949485 1.6137228 1.5546627 Standard basis: 6-31G(d) (6D, 7F) There are 121 symmetry adapted cartesian basis functions of A symmetry. There are 121 symmetry adapted basis functions of A symmetry. 121 basis functions, 228 primitive gaussians, 121 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 294.7480504266 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 15. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 2.594689 -0.157552 0.326834 2 C 2 1.9255 1.100 1.184612 0.084112 -0.141914 3 C 3 1.9255 1.100 0.087694 -0.682682 0.582346 4 C 4 1.9255 1.100 -1.281798 -0.274653 0.076718 5 C 5 1.9255 1.100 -1.845277 1.015570 0.610013 6 H 6 1.4430 1.100 -2.786066 1.245265 0.108403 7 H 7 1.4430 1.100 -2.014802 0.924858 1.688064 8 H 8 1.4430 1.100 -1.129336 1.827081 0.453662 9 O 9 1.7500 1.100 -1.885335 -0.974475 -0.734159 10 H 10 1.4430 1.100 0.233085 -1.753907 0.401305 11 H 11 1.4430 1.100 0.182975 -0.512967 1.661970 12 O 12 1.7500 1.100 0.917604 0.852433 -1.065381 13 H 13 1.4430 1.100 3.293746 0.381644 -0.313339 14 H 14 1.4430 1.100 2.702161 0.183483 1.361443 15 H 15 1.4430 1.100 2.820565 -1.227892 0.310827 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 121 RedAO= T EigKep= 3.54D-03 NBF= 121 NBsUse= 121 1.00D-06 EigRej= -1.00D+00 NBFU= 121 Initial guess from the checkpoint file: "/scratch/webmo-13362/350784/Gau-14525.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 0.007479 -0.000561 0.001105 Ang= 0.87 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=32094947. 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=2 IEnd= 3251250. Iteration 1 A*A^-1 deviation from unit magnitude is 6.11D-15 for 719. Iteration 1 A*A^-1 deviation from orthogonality is 4.58D-15 for 1256 173. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 377. Iteration 1 A^-1*A deviation from orthogonality is 8.77D-14 for 1044 979. Error on total polarization charges = 0.00560 SCF Done: E(RHF) = -343.736764931 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0026 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 8 121 NBasis= 121 NAE= 27 NBE= 27 NFC= 7 NFV= 0 NROrb= 114 NOA= 20 NOB= 20 NVA= 94 NVB= 94 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 8 to 27 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.4081349783D-01 E2= -0.1276590029D+00 alpha-beta T2 = 0.2347553314D+00 E2= -0.7349844026D+00 beta-beta T2 = 0.4081349783D-01 E2= -0.1276590029D+00 ANorm= 0.1147337059D+01 E2 = -0.9903024083D+00 EUMP2 = -0.34472706733958D+03 IDoAtm=111111111111111 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=32319219. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=5.93D-03 Max=8.36D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.16D-03 Max=1.41D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=6.91D-04 Max=1.03D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.62D-04 Max=2.02D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.69D-05 Max=1.02D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.19D-05 Max=1.42D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.88D-06 Max=2.83D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=8.99D-07 Max=1.77D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=2.88D-07 Max=7.60D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=6.58D-08 Max=9.06D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.02D-08 Max=2.57D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=7.69D-09 Max=9.17D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.19D-09 Max=1.39D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=6.73D-10 Max=7.05D-09 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=1.24D-10 Max=8.38D-10 NDo= 1 LinEq1: Iter= 15 NonCon= 0 RMS=2.05D-11 Max=1.23D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 15 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=2. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002627 0.000016062 0.000000447 2 6 -0.000002033 0.000006966 -0.000001528 3 6 0.000001480 0.000005752 0.000000310 4 6 0.000004890 -0.000016545 -0.000000373 5 6 0.000002129 -0.000004910 -0.000000601 6 1 0.000002962 -0.000008886 0.000005142 7 1 0.000001522 -0.000004406 0.000003043 8 1 0.000001004 -0.000005151 0.000004782 9 8 0.000001635 0.000001303 -0.000005611 10 1 -0.000002433 0.000002023 -0.000008362 11 1 -0.000001221 0.000003186 -0.000000786 12 8 0.000002821 0.000000056 -0.000004051 13 1 -0.000004405 0.000008351 -0.000003393 14 1 -0.000005229 0.000008835 0.000005731 15 1 -0.000000496 -0.000012637 0.000005249 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016545 RMS 0.000005689 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021850 RMS 0.000005159 Search for a local minimum. Step number 19 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= -7.52D-07 DEPred=-1.49D-06 R= 5.06D-01 TightC=F SS= 1.41D+00 RLast= 9.28D-02 DXNew= 3.0000D-01 2.7827D-01 Trust test= 5.06D-01 RLast= 9.28D-02 DXMaxT set to 2.78D-01 ITU= 1 0 -1 1 0 0 0 0 1 1 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00034 0.00072 0.00329 0.00439 0.02854 Eigenvalues --- 0.03006 0.04856 0.06280 0.06865 0.06997 Eigenvalues --- 0.07220 0.07403 0.09766 0.13240 0.15404 Eigenvalues --- 0.15807 0.15852 0.16024 0.16134 0.16921 Eigenvalues --- 0.18834 0.21937 0.24866 0.25331 0.26260 Eigenvalues --- 0.30456 0.30751 0.31412 0.32078 0.32158 Eigenvalues --- 0.32186 0.32217 0.32268 0.32317 0.32951 Eigenvalues --- 0.33805 0.35650 0.87244 0.99647 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-7.42697977D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.62449 0.35732 -0.07276 0.13583 -0.04489 Iteration 1 RMS(Cart)= 0.00770112 RMS(Int)= 0.00003762 Iteration 2 RMS(Cart)= 0.00004189 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84493 -0.00001 0.00002 0.00003 0.00005 2.84498 R2 2.06078 0.00000 0.00000 0.00000 0.00001 2.06079 R3 2.06860 0.00000 -0.00011 0.00001 -0.00010 2.06850 R4 2.06742 0.00001 0.00012 0.00001 0.00013 2.06755 R5 2.87571 0.00000 0.00005 0.00001 0.00006 2.87577 R6 2.32552 0.00000 -0.00001 0.00000 -0.00001 2.32551 R7 2.86445 0.00000 0.00004 0.00000 0.00003 2.86448 R8 2.07133 0.00000 -0.00005 0.00000 -0.00005 2.07129 R9 2.07308 0.00000 0.00003 0.00000 0.00003 2.07311 R10 2.84502 0.00000 -0.00006 0.00000 -0.00006 2.84496 R11 2.32331 -0.00001 0.00001 0.00000 0.00001 2.32332 R12 2.06098 0.00000 0.00001 0.00001 0.00002 2.06099 R13 2.06937 0.00000 -0.00001 0.00001 -0.00001 2.06936 R14 2.06626 0.00000 -0.00001 0.00000 -0.00001 2.06626 A1 1.91587 0.00001 -0.00005 0.00000 -0.00005 1.91582 A2 1.91371 0.00000 0.00089 0.00001 0.00091 1.91461 A3 1.92396 -0.00002 -0.00088 0.00001 -0.00088 1.92309 A4 1.91544 0.00000 0.00044 0.00000 0.00044 1.91588 A5 1.92069 0.00000 -0.00048 -0.00001 -0.00049 1.92020 A6 1.87377 0.00001 0.00009 -0.00001 0.00008 1.87385 A7 2.03317 -0.00001 -0.00014 0.00001 -0.00013 2.03304 A8 2.13779 0.00000 -0.00006 0.00000 -0.00006 2.13773 A9 2.11221 0.00001 0.00019 -0.00001 0.00018 2.11239 A10 1.93569 0.00001 0.00014 0.00000 0.00014 1.93583 A11 1.89466 0.00000 0.00033 0.00000 0.00033 1.89499 A12 1.90480 0.00000 -0.00042 -0.00001 -0.00043 1.90437 A13 1.90479 0.00000 0.00006 0.00000 0.00006 1.90485 A14 1.94454 0.00000 -0.00005 0.00001 -0.00004 1.94450 A15 1.87782 0.00000 -0.00006 0.00000 -0.00006 1.87776 A16 2.03832 0.00000 0.00013 0.00001 0.00014 2.03846 A17 2.10633 0.00000 -0.00016 -0.00001 -0.00017 2.10616 A18 2.13852 0.00000 0.00003 0.00000 0.00003 2.13855 A19 1.91817 0.00000 0.00002 0.00000 0.00002 1.91819 A20 1.91312 0.00000 0.00009 0.00000 0.00009 1.91321 A21 1.91806 0.00000 -0.00025 -0.00002 -0.00027 1.91779 A22 1.91420 0.00000 0.00006 0.00001 0.00006 1.91426 A23 1.92063 0.00000 0.00004 0.00000 0.00004 1.92067 A24 1.87928 0.00000 0.00005 0.00000 0.00005 1.87934 D1 3.06410 0.00000 0.01030 0.00005 0.01035 3.07446 D2 -0.07075 0.00000 0.01109 0.00006 0.01115 -0.05960 D3 -1.11363 0.00000 0.01138 0.00006 0.01144 -1.10219 D4 2.03470 0.00000 0.01216 0.00007 0.01223 2.04693 D5 0.94560 0.00000 0.01150 0.00006 0.01156 0.95716 D6 -2.18925 0.00001 0.01229 0.00007 0.01236 -2.17690 D7 3.07324 0.00001 0.00841 -0.00001 0.00840 3.08163 D8 -1.11740 0.00001 0.00878 -0.00001 0.00877 -1.10863 D9 0.92456 0.00000 0.00867 -0.00002 0.00865 0.93321 D10 -0.07499 0.00001 0.00764 -0.00003 0.00761 -0.06737 D11 2.01756 0.00000 0.00801 -0.00002 0.00799 2.02554 D12 -2.22367 0.00000 0.00789 -0.00003 0.00787 -2.21580 D13 -1.38472 0.00000 -0.00175 0.00004 -0.00171 -1.38643 D14 1.75186 0.00000 -0.00190 0.00004 -0.00186 1.75000 D15 2.81198 0.00000 -0.00228 0.00004 -0.00225 2.80973 D16 -0.33462 0.00000 -0.00243 0.00003 -0.00240 -0.33702 D17 0.74087 0.00000 -0.00222 0.00003 -0.00219 0.73867 D18 -2.40574 0.00000 -0.00237 0.00003 -0.00235 -2.40808 D19 3.05257 0.00000 0.00063 0.00012 0.00075 3.05332 D20 -1.12562 0.00000 0.00076 0.00013 0.00090 -1.12472 D21 0.93645 0.00000 0.00073 0.00013 0.00085 0.93731 D22 -0.08391 0.00000 0.00078 0.00013 0.00091 -0.08301 D23 2.02108 0.00000 0.00091 0.00014 0.00105 2.02214 D24 -2.20003 0.00000 0.00088 0.00013 0.00101 -2.19902 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.027542 0.001800 NO RMS Displacement 0.007701 0.001200 NO Predicted change in Energy=-2.483658D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013624 0.056402 0.049597 2 6 0 0.012705 -0.089231 1.547803 3 6 0 1.381666 -0.039023 2.210582 4 6 0 1.255455 -0.113020 3.719325 5 6 0 0.877349 1.158109 4.431897 6 1 0 0.730921 0.958850 5.494125 7 1 0 1.670259 1.902161 4.302154 8 1 0 -0.038156 1.569402 3.998023 9 8 0 1.451003 -1.171198 4.313935 10 1 0 1.972227 -0.892054 1.857080 11 1 0 1.899527 0.875640 1.896391 12 8 0 -1.009327 -0.249212 2.214326 13 1 0 -1.034498 -0.063288 -0.314724 14 1 0 0.366645 1.043472 -0.231904 15 1 0 0.639257 -0.689344 -0.413722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505498 0.000000 3 C 2.574062 1.521793 0.000000 4 C 3.886665 2.502099 1.515819 0.000000 5 C 4.605664 3.259058 2.573266 1.505488 0.000000 6 H 5.568810 4.145813 3.492975 2.138682 1.090631 7 H 4.932193 3.781477 2.868127 2.138389 1.095058 8 H 4.228456 2.959261 2.792467 2.140478 1.093416 9 O 4.672977 3.300127 2.389711 1.229447 2.401805 10 H 2.847835 2.140071 1.096077 2.142104 3.468660 11 H 2.782435 2.147694 1.097044 2.171489 2.748349 12 O 2.402265 1.230608 2.400217 2.722647 3.233840 13 H 1.090523 2.136894 3.495084 4.638955 5.260930 14 H 1.094602 2.139076 2.857937 4.211849 4.693080 15 H 1.094100 2.144827 2.803758 4.218284 5.191319 6 7 8 9 10 6 H 0.000000 7 H 1.786893 0.000000 8 H 1.789574 1.766891 0.000000 9 O 2.539384 3.081192 3.135009 0.000000 10 H 4.265534 3.725212 3.831976 2.527001 0.000000 11 H 3.783683 2.625643 2.941561 3.199256 1.769625 12 O 3.904479 4.020896 2.726189 3.363278 3.070917 13 H 6.156639 5.700374 4.717856 5.369326 3.800523 14 H 5.738229 4.795252 4.281677 5.171581 3.269252 15 H 6.134134 5.478900 5.002431 4.820980 2.640916 11 12 13 14 15 11 H 0.000000 12 O 3.134933 0.000000 13 H 3.791981 2.536000 0.000000 14 H 2.628219 3.090044 1.787450 0.000000 15 H 3.061712 3.133398 1.789749 1.763526 0.000000 Stoichiometry C5H8O2 Framework group C1[X(C5H8O2)] Deg. of freedom 39 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 2.595484 -0.161961 0.323050 2 6 0 1.184694 0.087142 -0.139708 3 6 0 0.087983 -0.683051 0.581320 4 6 0 -1.281572 -0.276132 0.074916 5 6 0 -1.849000 1.010718 0.612071 6 1 0 -2.789827 1.239744 0.110208 7 1 0 -2.019397 0.915934 1.689629 8 1 0 -1.134858 1.824459 0.459152 9 8 0 -1.881935 -0.974232 -0.739799 10 1 0 0.235224 -1.753702 0.398532 11 1 0 0.181763 -0.515184 1.661381 12 8 0 0.917187 0.863224 -1.056513 13 1 0 3.293417 0.389224 -0.308080 14 1 0 2.704528 0.159090 1.363813 15 1 0 2.821608 -1.231796 0.285967 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9959917 1.6143757 1.5535122 Standard basis: 6-31G(d) (6D, 7F) There are 121 symmetry adapted cartesian basis functions of A symmetry. There are 121 symmetry adapted basis functions of A symmetry. 121 basis functions, 228 primitive gaussians, 121 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 294.7421078815 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 15. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 2.595484 -0.161961 0.323050 2 C 2 1.9255 1.100 1.184694 0.087142 -0.139708 3 C 3 1.9255 1.100 0.087983 -0.683051 0.581320 4 C 4 1.9255 1.100 -1.281572 -0.276132 0.074916 5 C 5 1.9255 1.100 -1.849000 1.010718 0.612071 6 H 6 1.4430 1.100 -2.789827 1.239744 0.110208 7 H 7 1.4430 1.100 -2.019397 0.915934 1.689629 8 H 8 1.4430 1.100 -1.134858 1.824459 0.459152 9 O 9 1.7500 1.100 -1.881935 -0.974232 -0.739799 10 H 10 1.4430 1.100 0.235224 -1.753702 0.398532 11 H 11 1.4430 1.100 0.181763 -0.515184 1.661381 12 O 12 1.7500 1.100 0.917187 0.863224 -1.056513 13 H 13 1.4430 1.100 3.293417 0.389224 -0.308080 14 H 14 1.4430 1.100 2.704528 0.159090 1.363813 15 H 15 1.4430 1.100 2.821608 -1.231796 0.285967 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 121 RedAO= T EigKep= 3.55D-03 NBF= 121 NBsUse= 121 1.00D-06 EigRej= -1.00D+00 NBFU= 121 Initial guess from the checkpoint file: "/scratch/webmo-13362/350784/Gau-14525.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.003005 0.000199 -0.000413 Ang= -0.35 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=32108567. 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=2 IEnd= 3276800. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 170. Iteration 1 A*A^-1 deviation from orthogonality is 6.37D-15 for 969 501. Iteration 1 A^-1*A deviation from unit magnitude is 6.33D-15 for 533. Iteration 1 A^-1*A deviation from orthogonality is 4.05D-13 for 1245 1228. Error on total polarization charges = 0.00561 SCF Done: E(RHF) = -343.736765393 A.U. after 10 cycles NFock= 10 Conv=0.63D-08 -V/T= 2.0026 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 8 121 NBasis= 121 NAE= 27 NBE= 27 NFC= 7 NFV= 0 NROrb= 114 NOA= 20 NOB= 20 NVA= 94 NVB= 94 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 8 to 27 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.4081365846D-01 E2= -0.1276587959D+00 alpha-beta T2 = 0.2347560295D+00 E2= -0.7349843923D+00 beta-beta T2 = 0.4081365846D-01 E2= -0.1276587959D+00 ANorm= 0.1147337503D+01 E2 = -0.9903019840D+00 EUMP2 = -0.34472706737746D+03 IDoAtm=111111111111111 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=32346493. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=5.93D-03 Max=8.34D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.16D-03 Max=1.41D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=6.91D-04 Max=1.02D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.62D-04 Max=2.02D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.69D-05 Max=1.02D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.19D-05 Max=1.43D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.88D-06 Max=2.83D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=9.00D-07 Max=1.78D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=2.89D-07 Max=7.62D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=6.96D-08 Max=9.55D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.52D-08 Max=3.41D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=8.28D-09 Max=8.14D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.23D-09 Max=1.42D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=6.74D-10 Max=7.07D-09 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=1.25D-10 Max=8.31D-10 NDo= 1 LinEq1: Iter= 15 NonCon= 0 RMS=2.04D-11 Max=1.23D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 15 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=2. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003332 0.000005539 0.000000137 2 6 -0.000001320 -0.000000830 0.000000139 3 6 0.000000338 0.000000305 -0.000001148 4 6 0.000000903 -0.000003834 -0.000000871 5 6 0.000001642 -0.000004398 0.000001944 6 1 0.000003574 -0.000006958 0.000001184 7 1 0.000002957 -0.000004992 0.000002857 8 1 0.000002090 -0.000003623 0.000003642 9 8 0.000001350 -0.000004179 -0.000004766 10 1 -0.000001015 -0.000000227 -0.000003591 11 1 0.000000172 0.000000363 0.000000241 12 8 -0.000000414 0.000000576 0.000000813 13 1 -0.000002806 0.000006123 0.000001965 14 1 -0.000001526 0.000005390 0.000001407 15 1 -0.000002613 0.000010745 -0.000003954 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010745 RMS 0.000003336 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004349 RMS 0.000001299 Search for a local minimum. Step number 20 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 DE= -3.79D-08 DEPred=-2.48D-07 R= 1.52D-01 Trust test= 1.52D-01 RLast= 3.52D-02 DXMaxT set to 2.78D-01 ITU= 0 1 0 -1 1 0 0 0 0 1 1 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00046 0.00096 0.00334 0.00453 0.02967 Eigenvalues --- 0.03001 0.05041 0.06294 0.06863 0.07004 Eigenvalues --- 0.07300 0.07401 0.09748 0.13276 0.15576 Eigenvalues --- 0.15811 0.16022 0.16023 0.16169 0.17243 Eigenvalues --- 0.18745 0.22422 0.24868 0.25344 0.26318 Eigenvalues --- 0.30448 0.30767 0.31475 0.32066 0.32155 Eigenvalues --- 0.32191 0.32217 0.32270 0.32356 0.33086 Eigenvalues --- 0.33768 0.34992 0.90344 0.99712 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-6.24348152D-10. DidBck=F Rises=F RFO-DIIS coefs: 0.83807 0.21397 -0.17767 0.12798 -0.00235 Iteration 1 RMS(Cart)= 0.00152434 RMS(Int)= 0.00000144 Iteration 2 RMS(Cart)= 0.00000162 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84498 0.00000 -0.00001 0.00000 -0.00001 2.84497 R2 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R3 2.06850 0.00000 0.00002 0.00000 0.00002 2.06852 R4 2.06755 0.00000 -0.00002 0.00000 -0.00002 2.06753 R5 2.87577 0.00000 -0.00001 0.00000 -0.00001 2.87576 R6 2.32551 0.00000 0.00000 0.00000 0.00000 2.32551 R7 2.86448 0.00000 -0.00001 0.00000 -0.00001 2.86448 R8 2.07129 0.00000 0.00001 0.00000 0.00001 2.07130 R9 2.07311 0.00000 -0.00001 0.00000 -0.00001 2.07311 R10 2.84496 0.00000 0.00001 0.00000 0.00001 2.84497 R11 2.32332 0.00000 0.00000 0.00000 0.00000 2.32331 R12 2.06099 0.00000 0.00000 0.00000 0.00000 2.06099 R13 2.06936 0.00000 0.00000 0.00000 0.00000 2.06936 R14 2.06626 0.00000 0.00000 0.00000 0.00000 2.06626 A1 1.91582 0.00000 0.00001 0.00000 0.00001 1.91583 A2 1.91461 0.00000 -0.00018 0.00000 -0.00018 1.91444 A3 1.92309 0.00000 0.00017 -0.00001 0.00016 1.92325 A4 1.91588 0.00000 -0.00009 0.00000 -0.00008 1.91579 A5 1.92020 0.00000 0.00010 0.00000 0.00010 1.92029 A6 1.87385 0.00000 -0.00002 0.00000 -0.00001 1.87384 A7 2.03304 0.00000 0.00002 0.00000 0.00002 2.03306 A8 2.13773 0.00000 0.00001 0.00000 0.00001 2.13774 A9 2.11239 0.00000 -0.00003 0.00000 -0.00003 2.11236 A10 1.93583 0.00000 -0.00002 0.00000 -0.00002 1.93581 A11 1.89499 0.00000 -0.00007 0.00000 -0.00007 1.89491 A12 1.90437 0.00000 0.00009 0.00000 0.00009 1.90445 A13 1.90485 0.00000 -0.00001 0.00000 -0.00001 1.90484 A14 1.94450 0.00000 0.00001 0.00000 0.00001 1.94451 A15 1.87776 0.00000 0.00001 0.00000 0.00001 1.87777 A16 2.03846 0.00000 -0.00003 0.00000 -0.00003 2.03843 A17 2.10616 0.00000 0.00004 0.00000 0.00004 2.10620 A18 2.13855 0.00000 -0.00001 0.00000 -0.00001 2.13855 A19 1.91819 0.00000 -0.00001 0.00000 0.00000 1.91819 A20 1.91321 0.00000 -0.00001 0.00000 -0.00001 1.91319 A21 1.91779 0.00000 0.00005 0.00000 0.00005 1.91784 A22 1.91426 0.00000 -0.00001 0.00000 -0.00001 1.91425 A23 1.92067 0.00000 -0.00001 0.00000 -0.00001 1.92066 A24 1.87934 0.00000 -0.00001 0.00000 -0.00001 1.87933 D1 3.07446 0.00000 -0.00205 0.00003 -0.00202 3.07243 D2 -0.05960 0.00000 -0.00219 0.00002 -0.00217 -0.06178 D3 -1.10219 0.00000 -0.00226 0.00003 -0.00223 -1.10442 D4 2.04693 0.00000 -0.00240 0.00002 -0.00238 2.04455 D5 0.95716 0.00000 -0.00229 0.00003 -0.00226 0.95491 D6 -2.17690 0.00000 -0.00243 0.00002 -0.00241 -2.17930 D7 3.08163 0.00000 -0.00166 -0.00003 -0.00168 3.07995 D8 -1.10863 0.00000 -0.00173 -0.00003 -0.00176 -1.11039 D9 0.93321 0.00000 -0.00171 -0.00003 -0.00174 0.93147 D10 -0.06737 0.00000 -0.00151 -0.00002 -0.00154 -0.06891 D11 2.02554 0.00000 -0.00159 -0.00002 -0.00161 2.02393 D12 -2.21580 0.00000 -0.00157 -0.00002 -0.00159 -2.21739 D13 -1.38643 0.00000 0.00035 0.00002 0.00037 -1.38606 D14 1.75000 0.00000 0.00037 0.00002 0.00040 1.75040 D15 2.80973 0.00000 0.00046 0.00002 0.00048 2.81021 D16 -0.33702 0.00000 0.00048 0.00003 0.00051 -0.33651 D17 0.73867 0.00000 0.00045 0.00002 0.00047 0.73914 D18 -2.40808 0.00000 0.00047 0.00002 0.00050 -2.40759 D19 3.05332 0.00000 -0.00009 0.00001 -0.00008 3.05324 D20 -1.12472 0.00000 -0.00011 0.00001 -0.00010 -1.12482 D21 0.93731 0.00000 -0.00010 0.00001 -0.00009 0.93722 D22 -0.08301 0.00000 -0.00011 0.00001 -0.00011 -0.08311 D23 2.02214 0.00000 -0.00014 0.00001 -0.00013 2.02201 D24 -2.19902 0.00000 -0.00013 0.00001 -0.00012 -2.19914 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.005423 0.001800 NO RMS Displacement 0.001524 0.001200 NO Predicted change in Energy=-1.772839D-08 Optimization completed on the basis of negligible forces. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5055 -DE/DX = 0.0 ! ! R2 R(1,13) 1.0905 -DE/DX = 0.0 ! ! R3 R(1,14) 1.0946 -DE/DX = 0.0 ! ! R4 R(1,15) 1.0941 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5218 -DE/DX = 0.0 ! ! R6 R(2,12) 1.2306 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5158 -DE/DX = 0.0 ! ! R8 R(3,10) 1.0961 -DE/DX = 0.0 ! ! R9 R(3,11) 1.097 -DE/DX = 0.0 ! ! R10 R(4,5) 1.5055 -DE/DX = 0.0 ! ! R11 R(4,9) 1.2294 -DE/DX = 0.0 ! ! R12 R(5,6) 1.0906 -DE/DX = 0.0 ! ! R13 R(5,7) 1.0951 -DE/DX = 0.0 ! ! R14 R(5,8) 1.0934 -DE/DX = 0.0 ! ! A1 A(2,1,13) 109.7682 -DE/DX = 0.0 ! ! A2 A(2,1,14) 109.6992 -DE/DX = 0.0 ! ! A3 A(2,1,15) 110.1848 -DE/DX = 0.0 ! ! A4 A(13,1,14) 109.7717 -DE/DX = 0.0 ! ! A5 A(13,1,15) 110.0192 -DE/DX = 0.0 ! ! A6 A(14,1,15) 107.3637 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.4845 -DE/DX = 0.0 ! ! A8 A(1,2,12) 122.483 -DE/DX = 0.0 ! ! A9 A(3,2,12) 121.0311 -DE/DX = 0.0 ! ! A10 A(2,3,4) 110.9149 -DE/DX = 0.0 ! ! A11 A(2,3,10) 108.5749 -DE/DX = 0.0 ! ! A12 A(2,3,11) 109.1121 -DE/DX = 0.0 ! ! A13 A(4,3,10) 109.1401 -DE/DX = 0.0 ! ! A14 A(4,3,11) 111.4116 -DE/DX = 0.0 ! ! A15 A(10,3,11) 107.5879 -DE/DX = 0.0 ! ! A16 A(3,4,5) 116.7951 -DE/DX = 0.0 ! ! A17 A(3,4,9) 120.6742 -DE/DX = 0.0 ! ! A18 A(5,4,9) 122.53 -DE/DX = 0.0 ! ! A19 A(4,5,6) 109.9043 -DE/DX = 0.0 ! ! A20 A(4,5,7) 109.6187 -DE/DX = 0.0 ! ! A21 A(4,5,8) 109.8812 -DE/DX = 0.0 ! ! A22 A(6,5,7) 109.6789 -DE/DX = 0.0 ! ! A23 A(6,5,8) 110.0464 -DE/DX = 0.0 ! ! A24 A(7,5,8) 107.678 -DE/DX = 0.0 ! ! D1 D(13,1,2,3) 176.1533 -DE/DX = 0.0 ! ! D2 D(13,1,2,12) -3.415 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) -63.151 -DE/DX = 0.0 ! ! D4 D(14,1,2,12) 117.2806 -DE/DX = 0.0 ! ! D5 D(15,1,2,3) 54.8413 -DE/DX = 0.0 ! ! D6 D(15,1,2,12) -124.7271 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 176.5647 -DE/DX = 0.0 ! ! D8 D(1,2,3,10) -63.5199 -DE/DX = 0.0 ! ! D9 D(1,2,3,11) 53.4689 -DE/DX = 0.0 ! ! D10 D(12,2,3,4) -3.8602 -DE/DX = 0.0 ! ! D11 D(12,2,3,10) 116.0552 -DE/DX = 0.0 ! ! D12 D(12,2,3,11) -126.956 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -79.4365 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) 100.2676 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 160.9859 -DE/DX = 0.0 ! ! D16 D(10,3,4,9) -19.3099 -DE/DX = 0.0 ! ! D17 D(11,3,4,5) 42.323 -DE/DX = 0.0 ! ! D18 D(11,3,4,9) -137.9729 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 174.9422 -DE/DX = 0.0 ! ! D20 D(3,4,5,7) -64.4419 -DE/DX = 0.0 ! ! D21 D(3,4,5,8) 53.7038 -DE/DX = 0.0 ! ! D22 D(9,4,5,6) -4.7559 -DE/DX = 0.0 ! ! D23 D(9,4,5,7) 115.8599 -DE/DX = 0.0 ! ! D24 D(9,4,5,8) -125.9944 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013624 0.056402 0.049597 2 6 0 0.012705 -0.089231 1.547803 3 6 0 1.381666 -0.039023 2.210582 4 6 0 1.255455 -0.113020 3.719325 5 6 0 0.877349 1.158109 4.431897 6 1 0 0.730921 0.958850 5.494125 7 1 0 1.670259 1.902161 4.302154 8 1 0 -0.038156 1.569402 3.998023 9 8 0 1.451003 -1.171198 4.313935 10 1 0 1.972227 -0.892054 1.857080 11 1 0 1.899527 0.875640 1.896391 12 8 0 -1.009327 -0.249212 2.214326 13 1 0 -1.034498 -0.063288 -0.314724 14 1 0 0.366645 1.043472 -0.231904 15 1 0 0.639257 -0.689344 -0.413722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505498 0.000000 3 C 2.574062 1.521793 0.000000 4 C 3.886665 2.502099 1.515819 0.000000 5 C 4.605664 3.259058 2.573266 1.505488 0.000000 6 H 5.568810 4.145813 3.492975 2.138682 1.090631 7 H 4.932193 3.781477 2.868127 2.138389 1.095058 8 H 4.228456 2.959261 2.792467 2.140478 1.093416 9 O 4.672977 3.300127 2.389711 1.229447 2.401805 10 H 2.847835 2.140071 1.096077 2.142104 3.468660 11 H 2.782435 2.147694 1.097044 2.171489 2.748349 12 O 2.402265 1.230608 2.400217 2.722647 3.233840 13 H 1.090523 2.136894 3.495084 4.638955 5.260930 14 H 1.094602 2.139076 2.857937 4.211849 4.693080 15 H 1.094100 2.144827 2.803758 4.218284 5.191319 6 7 8 9 10 6 H 0.000000 7 H 1.786893 0.000000 8 H 1.789574 1.766891 0.000000 9 O 2.539384 3.081192 3.135009 0.000000 10 H 4.265534 3.725212 3.831976 2.527001 0.000000 11 H 3.783683 2.625643 2.941561 3.199256 1.769625 12 O 3.904479 4.020896 2.726189 3.363278 3.070917 13 H 6.156639 5.700374 4.717856 5.369326 3.800523 14 H 5.738229 4.795252 4.281677 5.171581 3.269252 15 H 6.134134 5.478900 5.002431 4.820980 2.640916 11 12 13 14 15 11 H 0.000000 12 O 3.134933 0.000000 13 H 3.791981 2.536000 0.000000 14 H 2.628219 3.090044 1.787450 0.000000 15 H 3.061712 3.133398 1.789749 1.763526 0.000000 Stoichiometry C5H8O2 Framework group C1[X(C5H8O2)] Deg. of freedom 39 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 2.595484 -0.161961 0.323050 2 6 0 1.184694 0.087142 -0.139708 3 6 0 0.087983 -0.683051 0.581320 4 6 0 -1.281572 -0.276132 0.074916 5 6 0 -1.849000 1.010718 0.612071 6 1 0 -2.789827 1.239744 0.110208 7 1 0 -2.019397 0.915934 1.689629 8 1 0 -1.134858 1.824459 0.459152 9 8 0 -1.881935 -0.974232 -0.739799 10 1 0 0.235224 -1.753702 0.398532 11 1 0 0.181763 -0.515184 1.661381 12 8 0 0.917187 0.863224 -1.056513 13 1 0 3.293417 0.389224 -0.308080 14 1 0 2.704528 0.159090 1.363813 15 1 0 2.821608 -1.231796 0.285967 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9959917 1.6143757 1.5535122 ********************************************************************** 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) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.57156 -20.56351 -11.35742 -11.34756 -11.25048 Alpha occ. eigenvalues -- -11.23603 -11.23081 -1.39676 -1.38347 -1.07298 Alpha occ. eigenvalues -- -1.01799 -0.96961 -0.78366 -0.73015 -0.66621 Alpha occ. eigenvalues -- -0.66053 -0.65490 -0.60934 -0.60399 -0.58795 Alpha occ. eigenvalues -- -0.55936 -0.55104 -0.53698 -0.50128 -0.49106 Alpha occ. eigenvalues -- -0.43716 -0.41532 Alpha virt. eigenvalues -- 0.14200 0.14876 0.22915 0.26612 0.28849 Alpha virt. eigenvalues -- 0.29797 0.31541 0.31851 0.32885 0.33466 Alpha virt. eigenvalues -- 0.38059 0.40563 0.45158 0.46997 0.50043 Alpha virt. eigenvalues -- 0.52654 0.71756 0.75080 0.75632 0.76330 Alpha virt. eigenvalues -- 0.77774 0.80644 0.82843 0.86935 0.89949 Alpha virt. eigenvalues -- 0.93319 0.93721 0.93786 0.98334 1.00262 Alpha virt. eigenvalues -- 1.07241 1.07705 1.08905 1.10881 1.13169 Alpha virt. eigenvalues -- 1.13954 1.16073 1.17204 1.17606 1.20168 Alpha virt. eigenvalues -- 1.22571 1.22832 1.23382 1.30139 1.35628 Alpha virt. eigenvalues -- 1.36711 1.39288 1.51047 1.59909 1.65915 Alpha virt. eigenvalues -- 1.67892 1.73399 1.77276 1.82713 1.86293 Alpha virt. eigenvalues -- 1.91469 2.02976 2.06030 2.07251 2.10003 Alpha virt. eigenvalues -- 2.14366 2.16644 2.18030 2.19668 2.21352 Alpha virt. eigenvalues -- 2.24153 2.30822 2.34520 2.38990 2.43884 Alpha virt. eigenvalues -- 2.48624 2.50229 2.53347 2.61082 2.66761 Alpha virt. eigenvalues -- 2.70974 2.75150 2.80943 2.83912 2.89477 Alpha virt. eigenvalues -- 2.93818 3.01286 3.11008 3.30695 3.31246 Alpha virt. eigenvalues -- 3.33039 3.36182 4.31575 4.43040 4.50757 Alpha virt. eigenvalues -- 4.60963 4.75066 4.85657 4.95278 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.247156 0.359606 -0.104050 0.004023 -0.000211 0.000004 2 C 0.359606 4.417913 0.296570 -0.033626 0.001509 -0.000162 3 C -0.104050 0.296570 5.547925 0.295455 -0.102276 0.004812 4 C 0.004023 -0.033626 0.295455 4.399204 0.339767 -0.035127 5 C -0.000211 0.001509 -0.102276 0.339767 5.285919 0.380811 6 H 0.000004 -0.000162 0.004812 -0.035127 0.380811 0.478376 7 H 0.000000 0.000219 0.000325 -0.027496 0.371814 -0.017801 8 H 0.000171 0.001478 -0.000607 -0.028708 0.373293 -0.017815 9 O -0.000076 0.000486 -0.071488 0.554632 -0.069936 0.003461 10 H -0.001131 -0.020172 0.371598 -0.031159 0.003566 -0.000081 11 H -0.000601 -0.025688 0.369878 -0.028386 0.003976 -0.000073 12 O -0.063847 0.550585 -0.093982 0.015214 -0.003631 0.000065 13 H 0.381387 -0.035702 0.004894 -0.000083 0.000006 0.000000 14 H 0.376632 -0.030466 0.001552 -0.000193 0.000040 0.000000 15 H 0.378091 -0.031291 0.001913 -0.000108 -0.000007 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000171 -0.000076 -0.001131 -0.000601 -0.063847 2 C 0.000219 0.001478 0.000486 -0.020172 -0.025688 0.550585 3 C 0.000325 -0.000607 -0.071488 0.371598 0.369878 -0.093982 4 C -0.027496 -0.028708 0.554632 -0.031159 -0.028386 0.015214 5 C 0.371814 0.373293 -0.069936 0.003566 0.003976 -0.003631 6 H -0.017801 -0.017815 0.003461 -0.000081 -0.000073 0.000065 7 H 0.484390 -0.021294 0.001097 -0.000153 0.000266 0.000125 8 H -0.021294 0.475484 0.001522 0.000028 -0.000505 0.004397 9 O 0.001097 0.001522 8.174312 0.004564 0.001594 -0.001229 10 H -0.000153 0.000028 0.004564 0.437928 -0.014004 0.001127 11 H 0.000266 -0.000505 0.001594 -0.014004 0.451038 0.001520 12 O 0.000125 0.004397 -0.001229 0.001127 0.001520 8.176861 13 H 0.000000 -0.000005 0.000001 -0.000065 -0.000040 0.003442 14 H -0.000004 -0.000023 0.000000 0.000211 -0.000039 0.001016 15 H 0.000000 -0.000001 0.000004 -0.000087 0.000134 0.001324 13 14 15 1 C 0.381387 0.376632 0.378091 2 C -0.035702 -0.030466 -0.031291 3 C 0.004894 0.001552 0.001913 4 C -0.000083 -0.000193 -0.000108 5 C 0.000006 0.000040 -0.000007 6 H 0.000000 0.000000 0.000000 7 H 0.000000 -0.000004 0.000000 8 H -0.000005 -0.000023 -0.000001 9 O 0.000001 0.000000 0.000004 10 H -0.000065 0.000211 -0.000087 11 H -0.000040 -0.000039 0.000134 12 O 0.003442 0.001016 0.001324 13 H 0.472188 -0.017400 -0.018226 14 H -0.017400 0.475836 -0.022039 15 H -0.018226 -0.022039 0.477249 Mulliken charges: 1 1 C -0.577154 2 C 0.548740 3 C -0.522518 4 C 0.576588 5 C -0.584639 6 H 0.203531 7 H 0.208512 8 H 0.212583 9 O -0.598943 10 H 0.247831 11 H 0.240930 12 O -0.592985 13 H 0.209604 14 H 0.214878 15 H 0.213042 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.060370 2 C 0.548740 3 C -0.033757 4 C 0.576588 5 C 0.039987 9 O -0.598943 12 O -0.592985 Electronic spatial extent (au): = 860.3974 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.1006 Y= -0.2003 Z= 5.6733 Tot= 6.4684 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.8174 YY= -43.7853 ZZ= -43.9955 XY= -7.3384 XZ= -1.8382 YZ= 0.4549 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3820 YY= -0.5859 ZZ= -0.7961 XY= -7.3384 XZ= -1.8382 YZ= 0.4549 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 19.7011 YYY= -1.7667 ZZZ= 4.5838 XYY= 2.9987 XXY= 7.7228 XXZ= 10.2441 XZZ= -0.3542 YZZ= -1.0159 YYZ= 3.3559 XYZ= 5.8960 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -742.5179 YYYY= -187.1157 ZZZZ= -148.7578 XXXY= -16.9485 XXXZ= -11.6039 YYYX= -3.7387 YYYZ= -1.6215 ZZZX= 1.6302 ZZZY= 2.2184 XXYY= -163.0376 XXZZ= -154.1894 YYZZ= -62.3727 XXYZ= -5.8862 YYXZ= -1.3191 ZZXY= -2.6393 N-N= 2.947421078815D+02 E-N=-1.395502933591D+03 KE= 3.428467613433D+02 B after Tr= 0.007141 0.110708 -0.018985 Rot= 0.999972 -0.001937 -0.002546 0.006774 Ang= -0.86 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 H,5,B5,4,A4,3,D3,0 H,5,B6,4,A5,3,D4,0 H,5,B7,4,A6,3,D5,0 O,4,B8,3,A7,2,D6,0 H,3,B9,2,A8,1,D7,0 H,3,B10,2,A9,1,D8,0 O,2,B11,1,A10,3,D9,0 H,1,B12,2,A11,3,D10,0 H,1,B13,2,A12,3,D11,0 H,1,B14,2,A13,3,D12,0 Variables: B1=1.50549794 B2=1.52179258 B3=1.51581936 B4=1.5054877 B5=1.09063055 B6=1.09505755 B7=1.09341557 B8=1.22944731 B9=1.09607739 B10=1.09704382 B11=1.23060764 B12=1.09052289 B13=1.09460179 B14=1.09410016 A1=116.48453047 A2=110.91487284 A3=116.79508823 A4=109.9042926 A5=109.61871248 A6=109.88117329 A7=120.67417204 A8=108.57488711 A9=109.11212362 A10=122.48298081 A11=109.76818454 A12=109.69922618 A13=110.18476714 D1=176.56467601 D2=-79.43649337 D3=174.94224393 D4=-64.44189302 D5=53.70383175 D6=100.26764672 D7=-63.51990565 D8=53.46891315 D9=-179.5683564 D10=176.15331111 D11=-63.15101815 D12=54.84129626 1\1\GINC-COMPUTE-0-6\FOpt\RMP2-FC\6-31G(d)\C5H8O2\ZDANOVSKAIA\21-Mar-2 019\0\\#N MP2/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Connecti vity\\2,​4-​Pentanedione\\0,1\C,-0.0007000823,0.0385026732,0.04656 38895\C,0.0256283811,-0.10713035,1.5447701136\C,1.3945900081,-0.056923 0255,2.2075490783\C,1.2683788318,-0.1309199312,3.7162914499\C,0.890272 9263,1.1402095314,4.4288635755\H,0.7438446268,0.9409501406,5.491092098 \H,1.6831821125,1.8842611757,4.2991207495\H,-0.0252321554,1.5515024151 ,3.9949900696\O,1.4639263549,-1.1890977437,4.3109018898\H,1.9851501219 ,-0.9099532743,1.8540468903\H,1.9124508908,0.8577404426,1.8933580724\O ,-0.9964032387,-0.2671112063,2.2112929191\H,-1.0215744207,-0.081188136 7,-0.3177572318\H,0.3795687301,1.0255718727,-0.2349376362\H,0.65218073 18,-0.7072436687,-0.4167547918\\Version=EM64L-G09RevD.01\State=1-A\HF= -343.7367654\MP2=-344.7270674\RMSD=6.329e-09\RMSF=3.336e-06\Dipole=0.8 240916,1.3069882,-1.4312264\PG=C01 [X(C5H8O2)]\\@ IF YOU PERCEIVE THAT THERE ARE FOUR POSSIBLE WAYS IN WHICH A PROCEDURE CAN GO WRONG AND CIRCUMVENT THESE, THEN A FIFTH WAY WILL DEVELOP. -- MURPHY'S TWELFTH LAW Job cpu time: 0 days 0 hours 16 minutes 27.0 seconds. File lengths (MBytes): RWF= 76 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 21 10:20:15 2019. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RMP2(FC)/6-31G(d) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,72=1,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,53=1,98=1/2; 8/6=3,8=1,10=2,19=11,30=-1/1; 9/15=3,16=-3/6; 11/6=1,8=1,15=11,17=12,24=-1,27=1,28=-2,29=300,32=6,42=3/1,2,10; 10/6=2,21=1/2; 8/6=4,8=1,10=2,19=11,30=-1/11,4; 10/5=1,20=4/2; 11/12=2,14=11,16=1,17=2,28=-2,42=3/2,10,12; 6/7=2,8=2,9=2,10=2/1; 7/8=1,10=1,12=2,25=1,44=2/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/350784/Gau-14525.chk" ---------------------- 2,​4-​Pentanedione ---------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0136235994,0.0564023408,0.0495971616 C,0,0.0127048639,-0.0892306824,1.5478033857 C,0,1.381666491,-0.039023358,2.2105823504 C,0,1.2554553147,-0.1130202637,3.719324722 C,0,0.8773494092,1.1581091989,4.4318968476 H,0,0.7309211097,0.9588498082,5.4941253701 H,0,1.6702585954,1.9021608432,4.3021540216 H,0,-0.0381556725,1.5694020826,3.9980233417 O,0,1.4510028378,-1.1711980762,4.3139351619 H,0,1.9722266048,-0.8920536068,1.8570801624 H,0,1.8995273737,0.8756401101,1.8963913445 O,0,-1.0093267558,-0.2492115387,2.2143261912 H,0,-1.0344979378,-0.0632884692,-0.3147239598 H,0,0.366645213,1.0434715403,-0.2319043641 H,0,0.6392572146,-0.6893440012,-0.4137215197 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5055 calculate D2E/DX2 analytically ! ! R2 R(1,13) 1.0905 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.0946 calculate D2E/DX2 analytically ! ! R4 R(1,15) 1.0941 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5218 calculate D2E/DX2 analytically ! ! R6 R(2,12) 1.2306 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5158 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.0961 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.097 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.5055 calculate D2E/DX2 analytically ! ! R11 R(4,9) 1.2294 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.0906 calculate D2E/DX2 analytically ! ! R13 R(5,7) 1.0951 calculate D2E/DX2 analytically ! ! R14 R(5,8) 1.0934 calculate D2E/DX2 analytically ! ! A1 A(2,1,13) 109.7682 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 109.6992 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 110.1848 calculate D2E/DX2 analytically ! ! A4 A(13,1,14) 109.7717 calculate D2E/DX2 analytically ! ! A5 A(13,1,15) 110.0192 calculate D2E/DX2 analytically ! ! A6 A(14,1,15) 107.3637 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 116.4845 calculate D2E/DX2 analytically ! ! A8 A(1,2,12) 122.483 calculate D2E/DX2 analytically ! ! A9 A(3,2,12) 121.0311 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 110.9149 calculate D2E/DX2 analytically ! ! A11 A(2,3,10) 108.5749 calculate D2E/DX2 analytically ! ! A12 A(2,3,11) 109.1121 calculate D2E/DX2 analytically ! ! A13 A(4,3,10) 109.1401 calculate D2E/DX2 analytically ! ! A14 A(4,3,11) 111.4116 calculate D2E/DX2 analytically ! ! A15 A(10,3,11) 107.5879 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 116.7951 calculate D2E/DX2 analytically ! ! A17 A(3,4,9) 120.6742 calculate D2E/DX2 analytically ! ! A18 A(5,4,9) 122.53 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 109.9043 calculate D2E/DX2 analytically ! ! A20 A(4,5,7) 109.6187 calculate D2E/DX2 analytically ! ! A21 A(4,5,8) 109.8812 calculate D2E/DX2 analytically ! ! A22 A(6,5,7) 109.6789 calculate D2E/DX2 analytically ! ! A23 A(6,5,8) 110.0464 calculate D2E/DX2 analytically ! ! A24 A(7,5,8) 107.678 calculate D2E/DX2 analytically ! ! D1 D(13,1,2,3) 176.1533 calculate D2E/DX2 analytically ! ! D2 D(13,1,2,12) -3.415 calculate D2E/DX2 analytically ! ! D3 D(14,1,2,3) -63.151 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,12) 117.2806 calculate D2E/DX2 analytically ! ! D5 D(15,1,2,3) 54.8413 calculate D2E/DX2 analytically ! ! D6 D(15,1,2,12) -124.7271 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 176.5647 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,10) -63.5199 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,11) 53.4689 calculate D2E/DX2 analytically ! ! D10 D(12,2,3,4) -3.8602 calculate D2E/DX2 analytically ! ! D11 D(12,2,3,10) 116.0552 calculate D2E/DX2 analytically ! ! D12 D(12,2,3,11) -126.956 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -79.4365 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,9) 100.2676 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 160.9859 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,9) -19.3099 calculate D2E/DX2 analytically ! ! D17 D(11,3,4,5) 42.323 calculate D2E/DX2 analytically ! ! D18 D(11,3,4,9) -137.9729 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) 174.9422 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,7) -64.4419 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,8) 53.7038 calculate D2E/DX2 analytically ! ! D22 D(9,4,5,6) -4.7559 calculate D2E/DX2 analytically ! ! D23 D(9,4,5,7) 115.8599 calculate D2E/DX2 analytically ! ! D24 D(9,4,5,8) -125.9944 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013624 0.056402 0.049597 2 6 0 0.012705 -0.089231 1.547803 3 6 0 1.381666 -0.039023 2.210582 4 6 0 1.255455 -0.113020 3.719325 5 6 0 0.877349 1.158109 4.431897 6 1 0 0.730921 0.958850 5.494125 7 1 0 1.670259 1.902161 4.302154 8 1 0 -0.038156 1.569402 3.998023 9 8 0 1.451003 -1.171198 4.313935 10 1 0 1.972227 -0.892054 1.857080 11 1 0 1.899527 0.875640 1.896391 12 8 0 -1.009327 -0.249212 2.214326 13 1 0 -1.034498 -0.063288 -0.314724 14 1 0 0.366645 1.043472 -0.231904 15 1 0 0.639257 -0.689344 -0.413722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505498 0.000000 3 C 2.574062 1.521793 0.000000 4 C 3.886665 2.502099 1.515819 0.000000 5 C 4.605664 3.259058 2.573266 1.505488 0.000000 6 H 5.568810 4.145813 3.492975 2.138682 1.090631 7 H 4.932193 3.781477 2.868127 2.138389 1.095058 8 H 4.228456 2.959261 2.792467 2.140478 1.093416 9 O 4.672977 3.300127 2.389711 1.229447 2.401805 10 H 2.847835 2.140071 1.096077 2.142104 3.468660 11 H 2.782435 2.147694 1.097044 2.171489 2.748349 12 O 2.402265 1.230608 2.400217 2.722647 3.233840 13 H 1.090523 2.136894 3.495084 4.638955 5.260930 14 H 1.094602 2.139076 2.857937 4.211849 4.693080 15 H 1.094100 2.144827 2.803758 4.218284 5.191319 6 7 8 9 10 6 H 0.000000 7 H 1.786893 0.000000 8 H 1.789574 1.766891 0.000000 9 O 2.539384 3.081192 3.135009 0.000000 10 H 4.265534 3.725212 3.831976 2.527001 0.000000 11 H 3.783683 2.625643 2.941561 3.199256 1.769625 12 O 3.904479 4.020896 2.726189 3.363278 3.070917 13 H 6.156639 5.700374 4.717856 5.369326 3.800523 14 H 5.738229 4.795252 4.281677 5.171581 3.269252 15 H 6.134134 5.478900 5.002431 4.820980 2.640916 11 12 13 14 15 11 H 0.000000 12 O 3.134933 0.000000 13 H 3.791981 2.536000 0.000000 14 H 2.628219 3.090044 1.787450 0.000000 15 H 3.061712 3.133398 1.789749 1.763526 0.000000 Stoichiometry C5H8O2 Framework group C1[X(C5H8O2)] Deg. of freedom 39 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 2.595484 -0.161961 0.323050 2 6 0 1.184694 0.087142 -0.139708 3 6 0 0.087983 -0.683051 0.581320 4 6 0 -1.281572 -0.276132 0.074916 5 6 0 -1.849000 1.010718 0.612071 6 1 0 -2.789827 1.239744 0.110208 7 1 0 -2.019397 0.915934 1.689629 8 1 0 -1.134858 1.824459 0.459152 9 8 0 -1.881935 -0.974232 -0.739799 10 1 0 0.235224 -1.753702 0.398532 11 1 0 0.181763 -0.515184 1.661381 12 8 0 0.917187 0.863224 -1.056513 13 1 0 3.293417 0.389224 -0.308080 14 1 0 2.704528 0.159090 1.363813 15 1 0 2.821608 -1.231796 0.285967 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9959917 1.6143757 1.5535122 Standard basis: 6-31G(d) (6D, 7F) There are 121 symmetry adapted cartesian basis functions of A symmetry. There are 121 symmetry adapted basis functions of A symmetry. 121 basis functions, 228 primitive gaussians, 121 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 294.7421078815 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 15. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 2.595484 -0.161961 0.323050 2 C 2 1.9255 1.100 1.184694 0.087142 -0.139708 3 C 3 1.9255 1.100 0.087983 -0.683051 0.581320 4 C 4 1.9255 1.100 -1.281572 -0.276132 0.074916 5 C 5 1.9255 1.100 -1.849000 1.010718 0.612071 6 H 6 1.4430 1.100 -2.789827 1.239744 0.110208 7 H 7 1.4430 1.100 -2.019397 0.915934 1.689629 8 H 8 1.4430 1.100 -1.134858 1.824459 0.459152 9 O 9 1.7500 1.100 -1.881935 -0.974232 -0.739799 10 H 10 1.4430 1.100 0.235224 -1.753702 0.398532 11 H 11 1.4430 1.100 0.181763 -0.515184 1.661381 12 O 12 1.7500 1.100 0.917187 0.863224 -1.056513 13 H 13 1.4430 1.100 3.293417 0.389224 -0.308080 14 H 14 1.4430 1.100 2.704528 0.159090 1.363813 15 H 15 1.4430 1.100 2.821608 -1.231796 0.285967 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 121 RedAO= T EigKep= 3.55D-03 NBF= 121 NBsUse= 121 1.00D-06 EigRej= -1.00D+00 NBFU= 121 Initial guess from the checkpoint file: "/scratch/webmo-13362/350784/Gau-14525.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=32108567. 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=2 IEnd= 3276800. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 29. Iteration 1 A*A^-1 deviation from orthogonality is 4.84D-15 for 969 501. Iteration 1 A^-1*A deviation from unit magnitude is 5.66D-15 for 533. Iteration 1 A^-1*A deviation from orthogonality is 4.91D-13 for 1245 1228. Error on total polarization charges = 0.00561 SCF Done: E(RHF) = -343.736765393 A.U. after 1 cycles NFock= 1 Conv=0.15D-08 -V/T= 2.0026 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 8 121 NBasis= 121 NAE= 27 NBE= 27 NFC= 7 NFV= 0 NROrb= 114 NOA= 20 NOB= 20 NVA= 94 NVB= 94 Disk-based method using ON**2 memory for 20 occupieds at a time. Permanent disk used for amplitudes= 7975665 words. Estimated scratch disk usage= 69843147 words. Actual scratch disk usage= 63600843 words. JobTyp=1 Pass 1: I= 8 to 27 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.4081365817D-01 E2= -0.1276587952D+00 alpha-beta T2 = 0.2347560278D+00 E2= -0.7349843891D+00 beta-beta T2 = 0.4081365817D-01 E2= -0.1276587952D+00 ANorm= 0.1147337502D+01 E2 = -0.9903019796D+00 EUMP2 = -0.34472706737300D+03 G2DrvN: will do 16 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=111111111111111 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=32346493. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 48. 45 vectors produced by pass 0 Test12= 5.29D-15 2.08D-09 XBig12= 1.32D+01 1.20D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 5.29D-15 2.08D-09 XBig12= 5.37D-01 1.00D-01. 45 vectors produced by pass 2 Test12= 5.29D-15 2.08D-09 XBig12= 1.61D-02 1.85D-02. 45 vectors produced by pass 3 Test12= 5.29D-15 2.08D-09 XBig12= 1.88D-04 1.73D-03. 45 vectors produced by pass 4 Test12= 5.29D-15 2.08D-09 XBig12= 1.40D-06 1.44D-04. 45 vectors produced by pass 5 Test12= 5.29D-15 2.08D-09 XBig12= 6.53D-09 8.67D-06. 29 vectors produced by pass 6 Test12= 5.29D-15 2.08D-09 XBig12= 3.20D-11 6.15D-07. 3 vectors produced by pass 7 Test12= 5.29D-15 2.08D-09 XBig12= 1.60D-13 4.52D-08. 3 vectors produced by pass 8 Test12= 5.29D-15 2.08D-09 XBig12= 7.81D-16 3.49D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-15 Solved reduced A of dimension 305 with 48 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. MDV= 33554432. Form MO integral derivatives with frozen-active canonical formalism. Discarding MO integrals. Reordered first order wavefunction length = 12882888 In DefCFB: NBatch= 1 ICI= 27 ICA= 94 LFMax= 19 Large arrays: LIAPS= 148635432 LIARS= 32245290 words. Semi-Direct transformation. ModeAB= 2 MOrb= 27 LenV= 33084950 LASXX= 20021877 LTotXX= 20021877 LenRXX= 20021877 LTotAB= 20563632 MaxLAS= 24113727 LenRXY= 24113727 NonZer= 40043754 LenScr= 60833792 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 104969396 MaxDsk= -1 SrtSym= F ITran= 4 JobTyp=0 Pass 1: I= 1 to 27. (rs|ai) integrals will be sorted in core. SymMOI: orbitals are not symmetric. Spin components of T(2) and E(2): alpha-alpha T2 = 0.4081365817D-01 E2= -0.1276587952D+00 alpha-beta T2 = 0.2347560278D+00 E2= -0.7349843891D+00 beta-beta T2 = 0.4081365817D-01 E2= -0.1276587952D+00 ANorm= 0.1622580256D+01 E2 = -0.9903019796D+00 EUMP2 = -0.34472706737300D+03 IDoAtm=111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=5.93D-03 Max=8.34D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.16D-03 Max=1.41D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=6.91D-04 Max=1.02D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.62D-04 Max=2.02D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.69D-05 Max=1.02D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.19D-05 Max=1.43D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.88D-06 Max=2.83D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=9.00D-07 Max=1.78D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=2.89D-07 Max=7.62D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=6.96D-08 Max=9.55D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.52D-08 Max=3.41D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=8.28D-09 Max=8.13D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.23D-09 Max=1.42D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=6.74D-10 Max=7.07D-09 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=1.25D-10 Max=8.31D-10 NDo= 1 LinEq1: Iter= 15 NonCon= 0 RMS=2.04D-11 Max=1.23D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 15 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=F DoGrad=F DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. Would need an additional 21840216 words for in-memory AO integral storage. DD1Dir will call FoFJK 1 times, MxPair= 756 NAB= 378 NAA= 0 NBB= 0 NumPrc= 1. FoFJK: IHMeth= 1 ICntrl= 200 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 990000000 NMat= 756 IRICut= 945 DoRegI=T DoRafI=T ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 200 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 756 NMatS0= 0 NMatT0= 378 NMatD0= 756 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. G2PCM: DoFxE=F DoFxN=F DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. Discarding MO integrals. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.57156 -20.56351 -11.35742 -11.34756 -11.25047 Alpha occ. eigenvalues -- -11.23603 -11.23081 -1.39676 -1.38347 -1.07298 Alpha occ. eigenvalues -- -1.01799 -0.96961 -0.78366 -0.73015 -0.66621 Alpha occ. eigenvalues -- -0.66053 -0.65490 -0.60934 -0.60399 -0.58795 Alpha occ. eigenvalues -- -0.55936 -0.55104 -0.53698 -0.50128 -0.49106 Alpha occ. eigenvalues -- -0.43716 -0.41532 Alpha virt. eigenvalues -- 0.14200 0.14876 0.22915 0.26612 0.28849 Alpha virt. eigenvalues -- 0.29797 0.31541 0.31851 0.32885 0.33466 Alpha virt. eigenvalues -- 0.38059 0.40563 0.45158 0.46997 0.50043 Alpha virt. eigenvalues -- 0.52654 0.71756 0.75080 0.75632 0.76330 Alpha virt. eigenvalues -- 0.77774 0.80644 0.82843 0.86935 0.89949 Alpha virt. eigenvalues -- 0.93319 0.93721 0.93786 0.98334 1.00262 Alpha virt. eigenvalues -- 1.07241 1.07705 1.08905 1.10881 1.13169 Alpha virt. eigenvalues -- 1.13954 1.16073 1.17204 1.17606 1.20168 Alpha virt. eigenvalues -- 1.22571 1.22832 1.23382 1.30139 1.35628 Alpha virt. eigenvalues -- 1.36711 1.39288 1.51047 1.59909 1.65915 Alpha virt. eigenvalues -- 1.67892 1.73399 1.77276 1.82713 1.86293 Alpha virt. eigenvalues -- 1.91469 2.02976 2.06030 2.07251 2.10003 Alpha virt. eigenvalues -- 2.14366 2.16644 2.18030 2.19668 2.21352 Alpha virt. eigenvalues -- 2.24153 2.30822 2.34520 2.38990 2.43884 Alpha virt. eigenvalues -- 2.48624 2.50229 2.53347 2.61082 2.66761 Alpha virt. eigenvalues -- 2.70974 2.75150 2.80943 2.83912 2.89477 Alpha virt. eigenvalues -- 2.93818 3.01286 3.11008 3.30695 3.31246 Alpha virt. eigenvalues -- 3.33039 3.36182 4.31575 4.43040 4.50757 Alpha virt. eigenvalues -- 4.60963 4.75066 4.85657 4.95278 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.247156 0.359606 -0.104050 0.004023 -0.000211 0.000004 2 C 0.359606 4.417913 0.296570 -0.033626 0.001509 -0.000162 3 C -0.104050 0.296570 5.547925 0.295456 -0.102276 0.004812 4 C 0.004023 -0.033626 0.295456 4.399204 0.339767 -0.035127 5 C -0.000211 0.001509 -0.102276 0.339767 5.285918 0.380811 6 H 0.000004 -0.000162 0.004812 -0.035127 0.380811 0.478376 7 H 0.000000 0.000219 0.000325 -0.027496 0.371814 -0.017801 8 H 0.000171 0.001478 -0.000607 -0.028708 0.373293 -0.017815 9 O -0.000076 0.000486 -0.071488 0.554632 -0.069936 0.003461 10 H -0.001131 -0.020172 0.371598 -0.031159 0.003566 -0.000081 11 H -0.000601 -0.025688 0.369878 -0.028386 0.003976 -0.000073 12 O -0.063847 0.550585 -0.093982 0.015214 -0.003631 0.000065 13 H 0.381387 -0.035702 0.004894 -0.000083 0.000006 0.000000 14 H 0.376632 -0.030466 0.001552 -0.000193 0.000040 0.000000 15 H 0.378091 -0.031291 0.001913 -0.000108 -0.000007 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000171 -0.000076 -0.001131 -0.000601 -0.063847 2 C 0.000219 0.001478 0.000486 -0.020172 -0.025688 0.550585 3 C 0.000325 -0.000607 -0.071488 0.371598 0.369878 -0.093982 4 C -0.027496 -0.028708 0.554632 -0.031159 -0.028386 0.015214 5 C 0.371814 0.373293 -0.069936 0.003566 0.003976 -0.003631 6 H -0.017801 -0.017815 0.003461 -0.000081 -0.000073 0.000065 7 H 0.484390 -0.021294 0.001097 -0.000153 0.000266 0.000125 8 H -0.021294 0.475484 0.001522 0.000028 -0.000505 0.004397 9 O 0.001097 0.001522 8.174312 0.004564 0.001594 -0.001229 10 H -0.000153 0.000028 0.004564 0.437928 -0.014004 0.001127 11 H 0.000266 -0.000505 0.001594 -0.014004 0.451038 0.001520 12 O 0.000125 0.004397 -0.001229 0.001127 0.001520 8.176860 13 H 0.000000 -0.000005 0.000001 -0.000065 -0.000040 0.003442 14 H -0.000004 -0.000023 0.000000 0.000211 -0.000039 0.001016 15 H 0.000000 -0.000001 0.000004 -0.000087 0.000134 0.001324 13 14 15 1 C 0.381387 0.376632 0.378091 2 C -0.035702 -0.030466 -0.031291 3 C 0.004894 0.001552 0.001913 4 C -0.000083 -0.000193 -0.000108 5 C 0.000006 0.000040 -0.000007 6 H 0.000000 0.000000 0.000000 7 H 0.000000 -0.000004 0.000000 8 H -0.000005 -0.000023 -0.000001 9 O 0.000001 0.000000 0.000004 10 H -0.000065 0.000211 -0.000087 11 H -0.000040 -0.000039 0.000134 12 O 0.003442 0.001016 0.001324 13 H 0.472188 -0.017400 -0.018226 14 H -0.017400 0.475836 -0.022039 15 H -0.018226 -0.022039 0.477249 Mulliken charges: 1 1 C -0.577154 2 C 0.548740 3 C -0.522518 4 C 0.576588 5 C -0.584639 6 H 0.203531 7 H 0.208512 8 H 0.212583 9 O -0.598943 10 H 0.247831 11 H 0.240930 12 O -0.592985 13 H 0.209604 14 H 0.214878 15 H 0.213042 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.060370 2 C 0.548740 3 C -0.033757 4 C 0.576588 5 C 0.039987 9 O -0.598943 12 O -0.592985 APT charges: 1 1 C -0.171695 2 C 0.880825 3 C -0.320860 4 C 0.862122 5 C -0.169062 6 H 0.016019 7 H 0.039061 8 H 0.057902 9 O -0.689680 10 H 0.040623 11 H 0.048661 12 O -0.697797 13 H 0.014162 14 H 0.044613 15 H 0.045104 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.067816 2 C 0.880825 3 C -0.231576 4 C 0.862122 5 C -0.056079 9 O -0.689680 12 O -0.697797 Electronic spatial extent (au): = 860.3974 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.1006 Y= -0.2003 Z= 5.6733 Tot= 6.4684 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.8174 YY= -43.7853 ZZ= -43.9955 XY= -7.3384 XZ= -1.8382 YZ= 0.4549 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3820 YY= -0.5859 ZZ= -0.7961 XY= -7.3384 XZ= -1.8382 YZ= 0.4549 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 19.7011 YYY= -1.7667 ZZZ= 4.5838 XYY= 2.9987 XXY= 7.7228 XXZ= 10.2441 XZZ= -0.3542 YZZ= -1.0159 YYZ= 3.3559 XYZ= 5.8960 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -742.5179 YYYY= -187.1158 ZZZZ= -148.7578 XXXY= -16.9485 XXXZ= -11.6039 YYYX= -3.7387 YYYZ= -1.6215 ZZZX= 1.6302 ZZZY= 2.2184 XXYY= -163.0376 XXZZ= -154.1894 YYZZ= -62.3727 XXYZ= -5.8862 YYXZ= -1.3191 ZZXY= -2.6393 N-N= 2.947421078815D+02 E-N=-1.395502933006D+03 KE= 3.428467612166D+02 Exact polarizability: 69.862 -0.194 63.808 5.900 -1.128 64.067 Approx polarizability: 44.033 1.057 46.785 4.235 -0.894 48.833 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=2 Calling FoFJK, ICntrl= 10100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -9.0961 -3.8432 0.0012 0.0013 0.0014 8.8635 Low frequencies --- 39.9748 72.6966 113.8887 Diagonal vibrational polarizability: 28.9504904 6.1538457 68.5625284 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 -- 39.6789 72.4879 113.8415 Red. masses -- 2.6293 3.5712 1.1394 Frc consts -- 0.0024 0.0111 0.0087 IR Inten -- 2.5031 7.6849 0.1519 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.17 0.14 0.00 -0.04 -0.07 0.00 0.05 0.02 2 6 0.00 -0.03 -0.03 -0.02 -0.04 -0.01 0.00 0.00 0.01 3 6 0.00 -0.09 -0.08 -0.01 0.11 0.16 0.00 -0.01 0.00 4 6 0.00 0.00 -0.01 0.02 0.05 0.04 0.01 0.00 -0.01 5 6 0.08 -0.02 0.12 -0.15 -0.06 0.12 0.04 0.02 0.00 6 1 0.09 0.08 0.15 -0.04 0.01 -0.07 0.17 0.17 -0.18 7 1 0.08 -0.12 0.11 -0.42 -0.27 0.07 -0.22 -0.10 -0.05 8 1 0.12 -0.04 0.20 -0.14 -0.01 0.46 0.15 -0.04 0.27 9 8 -0.06 0.09 -0.04 0.20 0.11 -0.15 -0.02 0.00 0.02 10 1 -0.02 -0.07 -0.22 -0.02 0.07 0.36 0.00 -0.01 -0.01 11 1 0.03 -0.23 -0.07 0.00 0.32 0.12 -0.01 -0.02 0.00 12 8 0.00 -0.13 -0.12 -0.05 -0.13 -0.08 -0.02 -0.05 -0.04 13 1 0.00 -0.02 0.01 -0.02 -0.12 -0.16 -0.04 0.43 0.31 14 1 -0.12 0.54 0.03 0.08 0.05 -0.11 -0.12 -0.42 0.18 15 1 0.02 0.17 0.54 -0.04 -0.05 0.01 0.16 0.10 -0.46 4 5 6 A A A Frequencies -- 118.3324 168.9038 328.2853 Red. masses -- 1.1598 4.9598 2.9453 Frc consts -- 0.0096 0.0834 0.1870 IR Inten -- 0.0929 4.7736 1.5393 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.03 -0.02 0.09 -0.10 0.21 0.10 -0.09 2 6 0.00 0.00 0.00 -0.10 -0.07 0.09 0.09 -0.09 0.09 3 6 0.00 0.01 0.01 -0.01 -0.15 0.13 0.00 -0.08 -0.01 4 6 -0.01 0.00 0.02 0.08 -0.03 0.00 -0.03 0.06 -0.02 5 6 -0.02 -0.01 0.03 0.22 0.09 -0.12 -0.17 0.02 -0.06 6 1 -0.26 -0.26 0.37 0.22 0.11 -0.11 -0.18 -0.16 -0.13 7 1 0.46 0.20 0.13 0.29 0.28 -0.10 -0.24 0.04 -0.06 8 1 -0.21 0.07 -0.45 0.29 -0.01 -0.31 -0.29 0.13 -0.04 9 8 0.03 0.04 -0.04 0.12 0.07 -0.11 -0.10 0.07 0.02 10 1 -0.01 0.01 0.01 -0.02 -0.15 0.08 -0.12 -0.07 -0.15 11 1 0.00 0.00 0.01 -0.02 -0.17 0.13 -0.05 -0.25 0.02 12 8 0.01 -0.05 -0.04 -0.30 -0.05 0.16 0.04 -0.09 0.10 13 1 -0.02 0.21 0.18 -0.17 0.10 -0.25 -0.04 0.22 -0.26 14 1 -0.07 -0.23 0.11 0.10 0.21 -0.15 0.37 0.16 -0.13 15 1 0.07 0.04 -0.23 0.07 0.11 -0.02 0.41 0.14 -0.11 7 8 9 A A A Frequencies -- 391.8994 475.9732 499.0417 Red. masses -- 2.1498 2.2223 3.6147 Frc consts -- 0.1945 0.2966 0.5304 IR Inten -- 1.0979 1.6829 9.8050 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.05 0.04 0.01 -0.02 -0.02 -0.06 0.06 -0.08 2 6 -0.01 0.01 -0.04 -0.02 0.21 0.20 -0.07 0.05 0.01 3 6 0.06 -0.09 -0.08 -0.02 0.05 0.00 -0.06 -0.09 0.09 4 6 0.07 0.06 0.10 -0.01 0.01 -0.05 -0.15 -0.17 0.25 5 6 -0.11 0.06 -0.04 0.03 0.00 0.01 0.00 0.00 -0.01 6 1 -0.06 -0.16 -0.23 0.01 0.09 0.10 0.17 0.12 -0.28 7 1 -0.27 0.16 -0.06 0.09 -0.09 0.02 -0.19 0.46 -0.01 8 1 -0.22 0.15 -0.04 0.05 -0.02 0.05 0.27 -0.27 -0.22 9 8 0.13 0.03 0.08 0.00 -0.05 -0.01 0.03 0.05 -0.08 10 1 -0.05 -0.03 -0.51 0.10 0.14 -0.45 0.05 -0.04 -0.10 11 1 0.22 -0.49 -0.03 -0.17 -0.41 0.08 0.11 -0.23 0.09 12 8 -0.06 0.01 -0.03 -0.01 -0.09 -0.06 0.21 0.05 -0.06 13 1 0.06 -0.09 0.13 0.00 -0.22 -0.21 -0.20 0.10 -0.19 14 1 -0.15 -0.09 0.06 0.42 -0.13 -0.03 0.09 0.06 -0.09 15 1 -0.15 -0.07 0.05 -0.32 -0.09 -0.17 0.00 0.07 -0.13 10 11 12 A A A Frequencies -- 537.6795 637.2238 829.7945 Red. masses -- 3.4437 3.2170 2.9066 Frc consts -- 0.5866 0.7696 1.1792 IR Inten -- 36.4005 6.1622 0.1498 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.05 -0.05 0.22 -0.05 0.08 -0.02 -0.04 0.00 2 6 -0.06 -0.13 -0.01 0.12 0.02 -0.07 -0.01 -0.08 0.02 3 6 -0.15 0.01 -0.07 0.01 0.06 -0.06 -0.05 0.27 -0.13 4 6 -0.07 0.12 -0.06 -0.19 -0.07 0.08 -0.01 0.03 0.08 5 6 -0.01 0.15 0.10 -0.06 0.09 0.06 0.06 -0.20 -0.05 6 1 -0.07 0.40 0.32 0.04 0.43 0.03 0.16 -0.14 -0.19 7 1 0.17 -0.05 0.11 -0.04 0.37 0.09 0.03 0.06 -0.03 8 1 0.09 0.08 0.17 0.28 -0.23 -0.11 0.25 -0.40 -0.21 9 8 0.18 -0.19 0.02 0.02 -0.07 -0.09 0.03 0.07 0.05 10 1 -0.39 0.00 -0.22 -0.02 0.06 -0.11 -0.12 0.30 -0.40 11 1 -0.09 -0.16 -0.05 0.09 -0.03 -0.05 0.00 -0.06 -0.09 12 8 0.10 0.00 0.05 -0.16 0.00 -0.01 -0.02 -0.05 0.07 13 1 -0.25 0.22 -0.13 0.41 -0.11 0.23 -0.23 0.16 -0.05 14 1 -0.06 0.14 -0.08 0.05 -0.07 0.11 -0.09 0.12 -0.04 15 1 0.23 0.11 -0.03 0.14 -0.07 0.13 0.31 0.03 0.06 13 14 15 A A A Frequencies -- 850.7317 880.4757 990.2375 Red. masses -- 2.3194 2.0608 1.5072 Frc consts -- 0.9890 0.9413 0.8708 IR Inten -- 1.2630 1.2994 0.8223 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.02 -0.02 -0.09 -0.03 -0.08 0.04 -0.10 0.01 2 6 0.01 0.02 -0.08 0.04 -0.04 0.00 -0.06 0.03 0.02 3 6 -0.15 -0.02 0.20 0.18 0.08 0.13 -0.05 0.02 -0.01 4 6 -0.01 0.05 0.00 -0.03 -0.02 -0.05 0.05 -0.06 -0.01 5 6 0.05 -0.09 -0.08 -0.05 0.05 -0.01 0.05 0.07 0.08 6 1 -0.03 -0.07 0.08 -0.09 0.24 0.15 0.07 -0.31 -0.15 7 1 0.18 -0.37 -0.08 0.08 -0.09 0.00 -0.23 0.20 0.04 8 1 0.00 -0.02 0.08 0.04 -0.01 0.06 -0.23 0.30 0.02 9 8 0.00 0.02 0.03 -0.06 -0.03 -0.05 -0.01 -0.03 -0.03 10 1 -0.35 0.02 -0.25 0.34 0.17 -0.32 0.31 0.08 -0.08 11 1 -0.17 -0.42 0.25 0.26 -0.38 0.19 -0.29 -0.03 0.02 12 8 -0.01 0.08 -0.07 0.02 -0.02 0.04 -0.01 0.02 -0.04 13 1 0.29 0.01 0.20 -0.05 0.12 0.10 -0.15 0.18 0.03 14 1 -0.22 0.04 0.01 -0.48 0.11 -0.08 -0.11 0.17 -0.05 15 1 0.19 -0.01 0.15 0.13 0.02 0.14 0.52 0.00 0.16 16 17 18 A A A Frequencies -- 997.7039 1082.2486 1102.5972 Red. masses -- 1.4897 1.9043 1.8775 Frc consts -- 0.8737 1.3141 1.3448 IR Inten -- 10.4348 0.5425 4.1464 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.06 0.12 0.00 0.06 -0.05 -0.01 0.07 0.08 2 6 -0.10 -0.02 -0.02 0.05 -0.02 0.00 0.01 -0.11 -0.10 3 6 0.04 0.01 0.01 -0.04 0.07 -0.05 0.01 0.09 0.10 4 6 -0.04 -0.01 0.04 -0.08 -0.09 0.13 0.03 0.01 -0.07 5 6 0.00 0.02 -0.08 0.12 0.07 -0.06 0.05 0.00 0.09 6 1 -0.11 0.09 0.18 -0.07 -0.38 0.08 0.14 -0.29 -0.22 7 1 0.16 -0.36 -0.08 -0.03 -0.40 -0.11 -0.23 0.30 0.07 8 1 -0.04 0.09 0.16 -0.31 0.49 0.28 -0.10 0.10 -0.12 9 8 0.00 0.01 -0.01 0.00 -0.01 -0.04 -0.05 -0.05 -0.05 10 1 0.14 0.03 -0.03 -0.05 0.08 -0.07 -0.25 0.10 -0.24 11 1 0.46 0.02 -0.03 0.11 0.04 -0.06 0.18 -0.23 0.13 12 8 -0.02 0.04 -0.04 0.01 -0.04 0.06 0.00 0.03 0.01 13 1 -0.33 0.06 -0.19 0.21 -0.09 0.07 -0.06 -0.14 -0.16 14 1 0.47 0.03 0.04 -0.13 -0.08 0.01 0.40 -0.14 0.09 15 1 0.29 0.00 -0.09 -0.27 0.00 -0.01 -0.27 0.02 -0.22 19 20 21 A A A Frequencies -- 1213.0484 1227.7085 1300.1993 Red. masses -- 1.8019 1.6002 2.0798 Frc consts -- 1.5622 1.4210 2.0716 IR Inten -- 74.0020 19.5220 26.6740 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.02 -0.06 0.05 0.07 0.00 0.04 0.00 -0.03 2 6 -0.18 0.01 0.07 -0.13 -0.11 -0.05 -0.12 0.01 0.04 3 6 0.00 -0.03 0.00 -0.04 0.03 -0.01 0.00 0.07 -0.02 4 6 -0.07 0.11 -0.05 0.05 -0.04 0.00 0.19 -0.17 0.01 5 6 0.04 -0.03 0.04 -0.04 0.01 -0.02 -0.06 0.02 -0.02 6 1 0.12 -0.22 -0.19 -0.06 0.20 0.10 -0.09 0.37 0.19 7 1 -0.08 0.06 0.02 0.07 -0.01 0.00 0.05 0.20 0.02 8 1 0.00 -0.03 -0.13 0.04 -0.05 0.04 -0.06 0.08 0.16 9 8 0.00 -0.03 -0.01 0.02 0.03 0.03 -0.04 0.01 -0.02 10 1 0.13 -0.01 0.01 0.71 0.16 -0.14 -0.70 -0.01 -0.11 11 1 0.70 0.14 -0.09 -0.36 -0.05 0.02 0.26 0.09 -0.05 12 8 0.03 -0.02 0.01 0.02 0.00 0.02 0.02 -0.01 0.00 13 1 0.40 -0.05 0.23 0.31 -0.19 0.05 0.18 0.00 0.13 14 1 -0.13 -0.06 -0.01 0.11 -0.17 0.07 -0.02 -0.03 -0.01 15 1 0.01 -0.01 0.16 -0.16 0.02 -0.03 0.04 -0.01 0.11 22 23 24 A A A Frequencies -- 1375.6391 1437.8906 1443.9000 Red. masses -- 1.9725 1.3882 1.3814 Frc consts -- 2.1992 1.6911 1.6969 IR Inten -- 149.3244 58.9540 92.6591 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 -0.04 0.00 -0.01 0.15 -0.02 0.05 2 6 -0.14 -0.04 0.03 0.01 0.00 0.00 -0.07 -0.02 0.01 3 6 0.22 0.03 -0.03 0.02 -0.01 0.00 0.04 0.01 -0.01 4 6 -0.09 0.03 0.03 -0.06 0.05 0.00 -0.02 0.01 0.00 5 6 0.02 0.02 0.00 0.07 -0.14 -0.06 0.02 -0.03 -0.01 6 1 -0.01 -0.18 -0.02 0.00 0.34 0.28 0.00 0.07 0.07 7 1 -0.04 -0.15 -0.03 -0.13 0.59 -0.02 -0.04 0.12 -0.01 8 1 0.06 -0.03 -0.05 -0.36 0.32 0.34 -0.08 0.07 0.07 9 8 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 10 1 -0.44 -0.11 0.23 0.06 -0.02 0.05 -0.03 -0.02 0.07 11 1 -0.65 -0.23 0.09 -0.04 -0.04 0.01 -0.06 -0.07 0.01 12 8 0.01 0.03 -0.03 0.00 0.00 0.00 0.01 0.01 -0.01 13 1 0.18 -0.08 0.10 0.08 -0.05 0.06 -0.32 0.17 -0.30 14 1 0.15 -0.11 0.02 0.13 -0.05 -0.01 -0.55 0.21 0.04 15 1 0.14 0.03 0.12 0.13 0.03 0.06 -0.50 -0.14 -0.26 25 26 27 A A A Frequencies -- 1493.0248 1515.9393 1516.4056 Red. masses -- 1.1205 1.0584 1.0644 Frc consts -- 1.4716 1.4331 1.4421 IR Inten -- 38.0108 27.5125 18.7633 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.03 0.03 -0.04 0.00 0.00 0.01 2 6 0.01 0.00 0.01 0.02 -0.01 0.01 -0.01 0.00 0.00 3 6 -0.05 0.06 -0.05 -0.01 0.00 0.00 0.02 -0.01 0.01 4 6 0.02 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.02 0.02 5 6 -0.02 0.00 0.01 -0.01 0.00 0.00 -0.05 0.00 -0.02 6 1 0.06 0.02 -0.13 0.01 -0.05 -0.06 0.09 -0.24 -0.36 7 1 0.16 0.02 0.04 0.11 0.05 0.02 0.61 0.25 0.12 8 1 -0.03 0.03 0.05 0.02 0.00 0.11 0.08 0.00 0.53 9 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.02 10 1 0.09 -0.06 0.66 0.02 0.00 0.00 -0.02 0.01 -0.11 11 1 0.19 -0.67 0.05 0.02 0.00 0.00 -0.07 0.12 -0.01 12 8 0.00 0.00 -0.01 -0.01 0.02 -0.02 0.00 0.00 0.01 13 1 0.03 -0.02 0.02 -0.29 0.18 -0.24 0.05 -0.06 0.01 14 1 0.01 0.02 -0.01 -0.03 -0.59 0.17 -0.02 0.10 -0.02 15 1 0.02 0.01 -0.02 -0.10 -0.03 0.63 0.04 0.01 -0.13 28 29 30 A A A Frequencies -- 1522.0054 1526.5218 1773.6923 Red. masses -- 1.0480 1.0533 9.1851 Frc consts -- 1.4304 1.4461 17.0252 IR Inten -- 17.0912 21.4355 125.6101 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 -0.03 0.00 0.00 0.00 -0.04 0.02 -0.03 2 6 0.00 -0.02 -0.01 0.00 0.00 -0.01 0.17 -0.40 0.48 3 6 0.00 0.00 0.00 0.02 0.00 0.00 -0.02 0.03 -0.01 4 6 0.00 0.00 0.00 -0.02 -0.01 0.01 -0.11 -0.17 -0.15 5 6 0.00 0.00 -0.01 -0.01 -0.03 0.04 0.00 0.02 0.01 6 1 -0.04 -0.07 0.03 0.34 0.44 -0.41 0.02 -0.05 -0.07 7 1 0.00 0.05 0.00 0.27 -0.26 0.05 0.07 0.06 0.02 8 1 0.05 -0.03 0.07 -0.42 0.27 -0.31 -0.05 0.07 0.10 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.09 0.10 10 1 0.04 0.01 0.00 -0.02 0.01 -0.08 0.02 0.05 -0.20 11 1 -0.03 -0.03 0.01 -0.07 0.07 0.00 0.21 0.19 -0.05 12 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.09 0.26 -0.30 13 1 -0.04 0.56 0.44 -0.01 0.07 0.05 0.19 -0.10 0.14 14 1 0.39 0.24 -0.15 0.05 0.02 -0.01 -0.11 0.17 -0.07 15 1 -0.42 -0.13 0.18 -0.05 -0.02 0.04 -0.11 0.01 -0.19 31 32 33 A A A Frequencies -- 1789.5944 3107.6096 3111.0094 Red. masses -- 9.8157 1.0530 1.0362 Frc consts -- 18.5216 5.9915 5.9089 IR Inten -- 186.2043 0.9528 1.4166 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.01 -0.02 0.01 -0.01 0.01 0.00 0.01 2 6 0.05 -0.17 0.19 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.04 -0.01 -0.04 0.01 -0.04 0.04 0.00 0.00 0.00 4 6 0.32 0.38 0.45 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 -0.04 -0.03 0.00 -0.01 -0.01 0.01 -0.04 -0.03 6 1 -0.02 0.23 0.15 -0.08 0.02 -0.05 -0.38 0.09 -0.21 7 1 -0.07 -0.18 -0.05 -0.02 -0.01 0.15 -0.10 -0.06 0.63 8 1 0.02 -0.09 -0.18 0.07 0.08 -0.02 0.34 0.38 -0.08 9 8 -0.21 -0.24 -0.28 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.25 0.03 0.02 -0.07 0.52 0.10 0.00 -0.02 0.00 11 1 -0.13 0.08 -0.04 -0.05 -0.11 -0.62 0.00 0.00 0.00 12 8 -0.03 0.10 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.09 -0.03 0.07 0.15 0.12 -0.14 -0.10 -0.09 0.10 14 1 -0.03 0.07 -0.03 0.03 0.10 0.32 -0.02 -0.07 -0.21 15 1 -0.06 0.00 -0.08 0.06 -0.31 -0.02 -0.04 0.21 0.01 34 35 36 A A A Frequencies -- 3112.3969 3167.7147 3195.2132 Red. masses -- 1.0437 1.1031 1.1011 Frc consts -- 5.9568 6.5219 6.6234 IR Inten -- 2.5905 1.1828 3.8586 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 -0.02 0.00 0.01 0.01 -0.01 0.07 0.06 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 0.02 -0.03 0.00 -0.07 -0.06 0.00 0.01 0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.12 0.03 -0.06 -0.02 0.00 -0.01 0.01 0.00 0.00 7 1 -0.03 -0.02 0.19 0.00 0.00 -0.01 0.00 0.00 0.02 8 1 0.11 0.12 -0.03 0.01 0.02 0.00 -0.02 -0.02 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.05 -0.35 -0.07 -0.10 0.74 0.12 0.01 -0.07 -0.01 11 1 0.04 0.07 0.41 0.05 0.09 0.63 -0.01 -0.01 -0.06 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.23 0.19 -0.22 0.00 0.00 0.00 0.03 0.03 -0.02 14 1 0.04 0.15 0.47 -0.01 -0.02 -0.06 -0.07 -0.19 -0.67 15 1 0.09 -0.47 -0.02 0.01 -0.06 0.00 0.14 -0.69 -0.01 37 38 39 A A A Frequencies -- 3197.7664 3233.3444 3233.7578 Red. masses -- 1.1002 1.1053 1.1050 Frc consts -- 6.6284 6.8081 6.8083 IR Inten -- 3.4673 11.0729 8.9329 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.06 0.06 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 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.03 0.05 -0.07 -0.08 -0.01 -0.05 0.00 0.00 0.00 6 1 0.16 -0.03 0.07 0.74 -0.18 0.40 0.00 0.00 0.00 7 1 -0.10 -0.05 0.67 -0.05 -0.02 0.22 0.00 0.00 0.00 8 1 -0.46 -0.52 0.09 0.28 0.33 -0.07 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 11 1 0.00 0.00 0.03 0.00 0.00 0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 0.56 0.45 -0.51 14 1 0.00 0.01 0.02 0.00 0.00 0.00 -0.03 -0.10 -0.28 15 1 0.00 0.02 0.00 0.00 0.00 0.00 -0.08 0.34 0.02 ------------------- - 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 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Molecular mass: 100.05243 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 361.237829 1117.918960 1161.716795 X 0.998987 -0.044863 -0.003460 Y 0.044992 0.997012 0.062785 Z 0.000633 -0.062877 0.998021 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.23977 0.07748 0.07456 Rotational constants (GHZ): 4.99599 1.61438 1.55351 Zero-point vibrational energy 326649.4 (Joules/Mol) 78.07108 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 57.09 104.29 163.79 170.25 243.01 (Kelvin) 472.33 563.86 684.82 718.01 773.60 916.82 1193.89 1224.01 1266.81 1424.73 1435.47 1557.11 1586.39 1745.30 1766.40 1870.69 1979.24 2068.80 2077.45 2148.13 2181.10 2181.77 2189.82 2196.32 2551.94 2574.82 4471.15 4476.04 4478.04 4557.63 4597.19 4600.87 4652.06 4652.65 Zero-point correction= 0.124414 (Hartree/Particle) Thermal correction to Energy= 0.132830 Thermal correction to Enthalpy= 0.133774 Thermal correction to Gibbs Free Energy= 0.090469 Sum of electronic and zero-point Energies= -344.602653 Sum of electronic and thermal Energies= -344.594238 Sum of electronic and thermal Enthalpies= -344.593293 Sum of electronic and thermal Free Energies= -344.636598 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 83.352 27.729 91.143 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.720 Rotational 0.889 2.981 27.642 Vibrational 81.575 21.767 23.782 Vibration 1 0.594 1.981 5.275 Vibration 2 0.599 1.967 4.085 Vibration 3 0.607 1.938 3.202 Vibration 4 0.608 1.934 3.127 Vibration 5 0.625 1.881 2.448 Vibration 6 0.712 1.619 1.269 Vibration 7 0.759 1.487 0.993 Vibration 8 0.833 1.303 0.721 Vibration 9 0.854 1.252 0.661 Vibration 10 0.893 1.167 0.570 Q Log10(Q) Ln(Q) Total Bot 0.243891D-41 -41.612805 -95.817023 Total V=0 0.410799D+16 15.613630 35.951711 Vib (Bot) 0.252872D-54 -54.597100 -125.714467 Vib (Bot) 1 0.521457D+01 0.717219 1.651458 Vib (Bot) 2 0.284423D+01 0.453964 1.045292 Vib (Bot) 3 0.179760D+01 0.254694 0.586454 Vib (Bot) 4 0.172764D+01 0.237454 0.546757 Vib (Bot) 5 0.119357D+01 0.076847 0.176946 Vib (Bot) 6 0.569757D+00 -0.244310 -0.562545 Vib (Bot) 7 0.457481D+00 -0.339626 -0.782019 Vib (Bot) 8 0.352589D+00 -0.452731 -1.042451 Vib (Bot) 9 0.329617D+00 -0.481990 -1.109823 Vib (Bot) 10 0.295311D+00 -0.529721 -1.219728 Vib (V=0) 0.425926D+03 2.629335 6.054267 Vib (V=0) 1 0.573849D+01 0.758798 1.747196 Vib (V=0) 2 0.338784D+01 0.529923 1.220193 Vib (V=0) 3 0.236584D+01 0.373986 0.861135 Vib (V=0) 4 0.229854D+01 0.361452 0.832274 Vib (V=0) 5 0.179406D+01 0.253838 0.584483 Vib (V=0) 6 0.125804D+01 0.099694 0.229554 Vib (V=0) 7 0.117771D+01 0.071038 0.163571 Vib (V=0) 8 0.111182D+01 0.046033 0.105995 Vib (V=0) 9 0.109887D+01 0.040947 0.094284 Vib (V=0) 10 0.108070D+01 0.033704 0.077606 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.393366D+08 7.594797 17.487666 Rotational 0.245187D+06 5.389498 12.409778 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003329 0.000005541 0.000000119 2 6 -0.000001356 -0.000000829 0.000000186 3 6 0.000000356 0.000000303 -0.000001133 4 6 0.000000894 -0.000003794 -0.000000884 5 6 0.000001646 -0.000004422 0.000001934 6 1 0.000003573 -0.000006955 0.000001183 7 1 0.000002953 -0.000004994 0.000002859 8 1 0.000002094 -0.000003623 0.000003646 9 8 0.000001347 -0.000004184 -0.000004764 10 1 -0.000001017 -0.000000228 -0.000003600 11 1 0.000000174 0.000000361 0.000000241 12 8 -0.000000392 0.000000564 0.000000794 13 1 -0.000002808 0.000006123 0.000001966 14 1 -0.000001522 0.000005393 0.000001407 15 1 -0.000002613 0.000010743 -0.000003955 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010743 RMS 0.000003336 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000004350 RMS 0.000001300 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00045 0.00093 0.00165 0.00388 0.02802 Eigenvalues --- 0.03022 0.04428 0.05064 0.05781 0.05808 Eigenvalues --- 0.06005 0.06083 0.08050 0.11175 0.12978 Eigenvalues --- 0.13021 0.13306 0.13503 0.13873 0.14211 Eigenvalues --- 0.18221 0.20848 0.21137 0.22559 0.23624 Eigenvalues --- 0.30411 0.32206 0.32685 0.32939 0.34945 Eigenvalues --- 0.35248 0.35480 0.35502 0.35868 0.36060 Eigenvalues --- 0.36567 0.36641 0.81679 0.82402 Angle between quadratic step and forces= 64.37 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00196347 RMS(Int)= 0.00000242 Iteration 2 RMS(Cart)= 0.00000270 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84498 0.00000 0.00000 -0.00001 -0.00001 2.84497 R2 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R3 2.06850 0.00000 0.00000 0.00002 0.00002 2.06852 R4 2.06755 0.00000 0.00000 -0.00003 -0.00003 2.06752 R5 2.87577 0.00000 0.00000 -0.00001 -0.00001 2.87576 R6 2.32551 0.00000 0.00000 0.00000 0.00000 2.32551 R7 2.86448 0.00000 0.00000 -0.00001 -0.00001 2.86448 R8 2.07129 0.00000 0.00000 0.00001 0.00001 2.07130 R9 2.07311 0.00000 0.00000 -0.00001 -0.00001 2.07311 R10 2.84496 0.00000 0.00000 0.00002 0.00002 2.84498 R11 2.32332 0.00000 0.00000 -0.00001 -0.00001 2.32331 R12 2.06099 0.00000 0.00000 0.00000 0.00000 2.06099 R13 2.06936 0.00000 0.00000 0.00000 0.00000 2.06936 R14 2.06626 0.00000 0.00000 0.00000 0.00000 2.06626 A1 1.91582 0.00000 0.00000 0.00001 0.00001 1.91583 A2 1.91461 0.00000 0.00000 -0.00022 -0.00022 1.91439 A3 1.92309 0.00000 0.00000 0.00021 0.00021 1.92329 A4 1.91588 0.00000 0.00000 -0.00010 -0.00010 1.91577 A5 1.92020 0.00000 0.00000 0.00012 0.00012 1.92032 A6 1.87385 0.00000 0.00000 -0.00002 -0.00002 1.87383 A7 2.03304 0.00000 0.00000 0.00003 0.00003 2.03307 A8 2.13773 0.00000 0.00000 0.00002 0.00002 2.13775 A9 2.11239 0.00000 0.00000 -0.00005 -0.00005 2.11234 A10 1.93583 0.00000 0.00000 -0.00005 -0.00005 1.93578 A11 1.89499 0.00000 0.00000 -0.00010 -0.00010 1.89489 A12 1.90437 0.00000 0.00000 0.00012 0.00012 1.90449 A13 1.90485 0.00000 0.00000 -0.00001 -0.00001 1.90484 A14 1.94450 0.00000 0.00000 0.00002 0.00002 1.94452 A15 1.87776 0.00000 0.00000 0.00002 0.00002 1.87778 A16 2.03846 0.00000 0.00000 -0.00005 -0.00005 2.03841 A17 2.10616 0.00000 0.00000 0.00005 0.00005 2.10621 A18 2.13855 0.00000 0.00000 0.00000 0.00000 2.13855 A19 1.91819 0.00000 0.00000 0.00001 0.00001 1.91820 A20 1.91321 0.00000 0.00000 -0.00004 -0.00004 1.91317 A21 1.91779 0.00000 0.00000 0.00008 0.00008 1.91787 A22 1.91426 0.00000 0.00000 -0.00003 -0.00003 1.91423 A23 1.92067 0.00000 0.00000 -0.00001 -0.00001 1.92067 A24 1.87934 0.00000 0.00000 -0.00002 -0.00002 1.87932 D1 3.07446 0.00000 0.00000 -0.00254 -0.00254 3.07192 D2 -0.05960 0.00000 0.00000 -0.00273 -0.00273 -0.06233 D3 -1.10219 0.00000 0.00000 -0.00279 -0.00279 -1.10499 D4 2.04693 0.00000 0.00000 -0.00299 -0.00299 2.04395 D5 0.95716 0.00000 0.00000 -0.00283 -0.00283 0.95433 D6 -2.17690 0.00000 0.00000 -0.00302 -0.00302 -2.17992 D7 3.08163 0.00000 0.00000 -0.00217 -0.00217 3.07947 D8 -1.10863 0.00000 0.00000 -0.00228 -0.00228 -1.11091 D9 0.93321 0.00000 0.00000 -0.00224 -0.00224 0.93096 D10 -0.06737 0.00000 0.00000 -0.00198 -0.00198 -0.06935 D11 2.02554 0.00000 0.00000 -0.00209 -0.00209 2.02346 D12 -2.21580 0.00000 0.00000 -0.00205 -0.00205 -2.21785 D13 -1.38643 0.00000 0.00000 0.00033 0.00033 -1.38610 D14 1.75000 0.00000 0.00000 0.00037 0.00037 1.75037 D15 2.80973 0.00000 0.00000 0.00049 0.00049 2.81023 D16 -0.33702 0.00000 0.00000 0.00054 0.00054 -0.33649 D17 0.73867 0.00000 0.00000 0.00046 0.00046 0.73914 D18 -2.40808 0.00000 0.00000 0.00050 0.00050 -2.40758 D19 3.05332 0.00000 0.00000 -0.00032 -0.00032 3.05300 D20 -1.12472 0.00000 0.00000 -0.00037 -0.00037 -1.12510 D21 0.93731 0.00000 0.00000 -0.00037 -0.00037 0.93694 D22 -0.08301 0.00000 0.00000 -0.00036 -0.00036 -0.08337 D23 2.02214 0.00000 0.00000 -0.00042 -0.00042 2.02172 D24 -2.19902 0.00000 0.00000 -0.00041 -0.00041 -2.19943 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.006961 0.001800 NO RMS Displacement 0.001964 0.001200 NO Predicted change in Energy=-1.948396D-08 Optimization completed on the basis of negligible forces. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5055 -DE/DX = 0.0 ! ! R2 R(1,13) 1.0905 -DE/DX = 0.0 ! ! R3 R(1,14) 1.0946 -DE/DX = 0.0 ! ! R4 R(1,15) 1.0941 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5218 -DE/DX = 0.0 ! ! R6 R(2,12) 1.2306 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5158 -DE/DX = 0.0 ! ! R8 R(3,10) 1.0961 -DE/DX = 0.0 ! ! R9 R(3,11) 1.097 -DE/DX = 0.0 ! ! R10 R(4,5) 1.5055 -DE/DX = 0.0 ! ! R11 R(4,9) 1.2294 -DE/DX = 0.0 ! ! R12 R(5,6) 1.0906 -DE/DX = 0.0 ! ! R13 R(5,7) 1.0951 -DE/DX = 0.0 ! ! R14 R(5,8) 1.0934 -DE/DX = 0.0 ! ! A1 A(2,1,13) 109.7682 -DE/DX = 0.0 ! ! A2 A(2,1,14) 109.6992 -DE/DX = 0.0 ! ! A3 A(2,1,15) 110.1848 -DE/DX = 0.0 ! ! A4 A(13,1,14) 109.7717 -DE/DX = 0.0 ! ! A5 A(13,1,15) 110.0192 -DE/DX = 0.0 ! ! A6 A(14,1,15) 107.3637 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.4845 -DE/DX = 0.0 ! ! A8 A(1,2,12) 122.483 -DE/DX = 0.0 ! ! A9 A(3,2,12) 121.0311 -DE/DX = 0.0 ! ! A10 A(2,3,4) 110.9149 -DE/DX = 0.0 ! ! A11 A(2,3,10) 108.5749 -DE/DX = 0.0 ! ! A12 A(2,3,11) 109.1121 -DE/DX = 0.0 ! ! A13 A(4,3,10) 109.1401 -DE/DX = 0.0 ! ! A14 A(4,3,11) 111.4116 -DE/DX = 0.0 ! ! A15 A(10,3,11) 107.5879 -DE/DX = 0.0 ! ! A16 A(3,4,5) 116.7951 -DE/DX = 0.0 ! ! A17 A(3,4,9) 120.6742 -DE/DX = 0.0 ! ! A18 A(5,4,9) 122.53 -DE/DX = 0.0 ! ! A19 A(4,5,6) 109.9043 -DE/DX = 0.0 ! ! A20 A(4,5,7) 109.6187 -DE/DX = 0.0 ! ! A21 A(4,5,8) 109.8812 -DE/DX = 0.0 ! ! A22 A(6,5,7) 109.6789 -DE/DX = 0.0 ! ! A23 A(6,5,8) 110.0464 -DE/DX = 0.0 ! ! A24 A(7,5,8) 107.678 -DE/DX = 0.0 ! ! D1 D(13,1,2,3) 176.1533 -DE/DX = 0.0 ! ! D2 D(13,1,2,12) -3.415 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) -63.151 -DE/DX = 0.0 ! ! D4 D(14,1,2,12) 117.2806 -DE/DX = 0.0 ! ! D5 D(15,1,2,3) 54.8413 -DE/DX = 0.0 ! ! D6 D(15,1,2,12) -124.7271 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 176.5647 -DE/DX = 0.0 ! ! D8 D(1,2,3,10) -63.5199 -DE/DX = 0.0 ! ! D9 D(1,2,3,11) 53.4689 -DE/DX = 0.0 ! ! D10 D(12,2,3,4) -3.8602 -DE/DX = 0.0 ! ! D11 D(12,2,3,10) 116.0552 -DE/DX = 0.0 ! ! D12 D(12,2,3,11) -126.956 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -79.4365 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) 100.2676 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 160.9859 -DE/DX = 0.0 ! ! D16 D(10,3,4,9) -19.3099 -DE/DX = 0.0 ! ! D17 D(11,3,4,5) 42.323 -DE/DX = 0.0 ! ! D18 D(11,3,4,9) -137.9729 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 174.9422 -DE/DX = 0.0 ! ! D20 D(3,4,5,7) -64.4419 -DE/DX = 0.0 ! ! D21 D(3,4,5,8) 53.7038 -DE/DX = 0.0 ! ! D22 D(9,4,5,6) -4.7559 -DE/DX = 0.0 ! ! D23 D(9,4,5,7) 115.8599 -DE/DX = 0.0 ! ! D24 D(9,4,5,8) -125.9944 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-6\Freq\RMP2-FC\6-31G(d)\C5H8O2\ZDANOVSKAIA\21-Mar-2 019\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RMP2(FC)/6-31G( d) Freq\\2,​4-​Pentanedione\\0,1\C,-0.0136235994,0.0564023408,0.04 95971616\C,0.0127048639,-0.0892306824,1.5478033857\C,1.381666491,-0.03 9023358,2.2105823504\C,1.2554553147,-0.1130202637,3.719324722\C,0.8773 494092,1.1581091989,4.4318968476\H,0.7309211097,0.9588498082,5.4941253 701\H,1.6702585954,1.9021608432,4.3021540216\H,-0.0381556725,1.5694020 826,3.9980233417\O,1.4510028378,-1.1711980762,4.3139351619\H,1.9722266 048,-0.8920536068,1.8570801624\H,1.8995273737,0.8756401101,1.896391344 5\O,-1.0093267558,-0.2492115387,2.2143261912\H,-1.0344979378,-0.063288 4692,-0.3147239598\H,0.366645213,1.0434715403,-0.2319043641\H,0.639257 2146,-0.6893440012,-0.4137215197\\Version=EM64L-G09RevD.01\State=1-A\H F=-343.7367654\MP2=-344.7270674\RMSD=1.480e-09\RMSF=3.336e-06\ZeroPoin t=0.1244142\Thermal=0.1328298\Dipole=0.8240914,1.3069883,-1.4312264\Di poleDeriv=-0.0579353,-0.0024935,-0.0551686,-0.0154302,0.0131325,0.0714 01,0.0367742,0.0601067,-0.4702824,1.2246399,0.0658975,0.2121931,0.0903 11,0.1590212,-0.1053602,0.1055451,-0.0989612,1.2588148,-0.4129411,0.03 50075,-0.1947866,0.0323221,0.0329806,-0.0642973,-0.2067815,0.0195603,- 0.5826199,0.1687087,-0.2579523,-0.0812403,-0.2546876,1.1242222,0.00542 1,0.0372904,0.0537249,1.2934353,0.015335,0.1028721,0.038352,0.1125123, -0.3856378,-0.1339916,0.0308138,-0.174454,-0.1368826,0.095326,0.007988 6,0.0223109,-0.0052751,0.0578332,0.0406317,0.0294097,-0.0062342,-0.105 1026,0.0067774,-0.0894527,0.0253814,-0.0569879,0.0291408,0.0076297,0.0 650451,-0.0063273,0.0812658,0.0098782,0.0704441,-0.0480766,0.0263197,0 .0954545,0.0460131,-0.0778575,0.007554,0.0683746,-0.3698005,0.1340179, 0.0267568,0.1600437,-0.8939394,0.147485,-0.0466753,0.113161,-0.8052987 ,0.0782246,0.0268339,0.0316255,0.0651623,0.0157167,-0.0602176,-0.01840 07,-0.0441574,0.0279288,0.0958753,-0.0353731,0.0308471,-0.075109,-0.00 50911,0.0409578,-0.0316545,0.0401749,0.0551989,-0.9144827,-0.0617914,0 .0749432,-0.0813666,-0.3459837,0.0310386,0.0902156,0.0396168,-0.832923 5,-0.0667078,-0.0163505,-0.0841453,-0.0190758,0.0956648,-0.0042584,-0. 0322742,0.0047334,0.0135301,0.0892148,-0.0696827,-0.0156337,-0.0637609 ,-0.0242468,0.0361025,0.0008268,-0.003684,0.0688697,0.0378873,0.090034 8,0.0166411,0.0850219,0.0317323,-0.0585554,0.0177231,-0.0048138,0.0656 917\Polar=62.9935154,-1.2709958,62.6334352,-1.4733577,-3.9000082,72.11 06562\PG=C01 [X(C5H8O2)]\NImag=0\\0.63936649,0.00703740,0.56184978,0.0 0867516,0.00978157,0.50219812,-0.09399033,0.00182430,-0.02245291,0.783 43895,0.00302031,-0.09253249,0.00928199,0.06869753,0.25425280,-0.02829 799,0.00778093,-0.21145995,-0.18826111,-0.05781154,0.66492875,-0.00024 870,-0.00071180,-0.00260200,-0.13980249,0.00066655,-0.05682229,0.48438 986,-0.00019653,0.01659230,0.00250114,0.00075455,-0.08758481,-0.004201 37,-0.01074641,0.59967709,-0.03422370,-0.00026623,-0.01136660,-0.03588 395,-0.00127733,-0.13054533,-0.05570361,-0.00195428,0.51372710,-0.0085 7770,-0.00072581,-0.00047760,0.01659395,0.00355144,-0.04263694,-0.0962 1466,-0.00114634,0.01509141,0.26974369,-0.00105160,0.00183441,-0.00024 451,0.00703444,-0.00214602,0.00058339,-0.00081641,-0.09232702,-0.02219 841,-0.13001623,0.83535937,0.00329263,0.00028513,0.00203261,-0.0268833 3,0.00043601,-0.02196721,0.02731354,-0.01697416,-0.19215996,0.00860721 ,-0.16996067,0.62329358,0.00106765,0.00002747,0.00000690,-0.00220539,0 .00021944,0.00371036,0.01581238,0.00603630,0.00307710,-0.09898761,0.02 439268,0.01886089,0.56090832,0.00029844,-0.00003521,0.00009929,-0.0019 6590,-0.00053253,0.00069656,0.00217300,0.00594999,0.00201252,0.0235493 6,-0.15910543,-0.05804570,0.01086095,0.52631092,-0.00054922,0.00004307 ,-0.00018663,0.00293145,-0.00007983,0.00068496,0.01015487,-0.02643043, -0.01389732,0.02010411,-0.06192387,-0.14190688,0.00444425,-0.05180392, 0.61756613,0.00019696,0.00002245,0.00001813,-0.00068643,0.00017427,0.0 0069587,0.00134359,0.00160324,0.00102197,-0.00259888,-0.00293588,0.008 76099,-0.05770331,-0.00677492,0.03607582,0.05440191,-0.00017343,0.0000 0264,-0.00009008,0.00087652,-0.00001790,0.00020519,0.00161874,-0.00504 453,-0.00185684,0.00439854,0.00536478,-0.03314396,-0.00779453,-0.06125 380,0.05732823,0.00719442,0.06222956,-0.00018311,0.00008508,-0.0001131 0,0.00076320,0.00001730,0.00046016,0.00105166,-0.00356110,-0.00040094, 0.00138702,0.00589982,-0.01746840,0.03760447,0.05182880,-0.32358151,-0 .04122310,-0.05642384,0.34737009,0.00000574,0.00006481,-0.00006209,-0. 00052239,-0.00000420,-0.00004389,-0.00072071,-0.00088793,0.00025548,0. 00907254,0.00844457,-0.00173014,-0.19278192,-0.13801278,0.02570314,-0. 00193922,-0.00050065,-0.00085159,0.20826496,0.00013643,-0.00001598,-0. 00001366,-0.00024813,0.00026439,0.00069955,0.00266157,0.00114575,0.000 48215,-0.02324938,-0.02015505,0.00706779,-0.14287325,-0.17512347,0.021 04778,-0.00255582,-0.00292520,-0.00070235,0.15053611,0.18883641,0.0001 3284,-0.00003098,0.00000268,-0.00066872,-0.00005313,0.00071567,0.00138 979,0.00084785,-0.00022624,-0.01487892,-0.00775702,0.00280000,0.024734 75,0.01992624,-0.05561521,0.02418690,0.02203999,-0.00027869,-0.0272769 1,-0.02343460,0.05282387,0.00012377,-0.00004665,-0.00000011,-0.0006029 8,0.00000995,0.00075342,0.00082812,0.00025732,0.00066370,-0.00510582,0 .00087308,-0.00443413,-0.24739504,0.09069060,-0.09316755,0.00678173,-0 .00362542,0.00323988,-0.01900351,0.01057797,-0.00972408,0.26505489,-0. 00046679,-0.00036324,0.00009390,0.00186348,-0.00012429,-0.00241987,-0. 00291478,0.00074759,-0.00051464,0.02572133,-0.01053291,0.01687269,0.09 315757,-0.08298975,0.04197094,0.00432578,-0.00258784,0.00093208,-0.021 01890,0.01059948,-0.00968448,-0.09813545,0.09073204,-0.00024492,-0.000 15999,0.00002939,0.00075857,-0.00112304,-0.00198992,-0.00203556,0.0007 2220,-0.00042819,0.01619026,-0.00237351,0.00904291,-0.09215287,0.04136 249,-0.09803270,-0.02806171,0.01100278,-0.00884826,0.00449796,-0.00150 717,0.00138607,0.10312368,-0.04487520,0.09896447,0.00143600,0.00039293 ,-0.00005874,-0.00423269,-0.00220281,0.00555396,0.02231564,0.00414120, 0.00028615,-0.08157756,0.09371218,-0.04144909,0.02101294,0.01860155,-0 .00415158,-0.00029007,-0.00167505,-0.00122032,-0.00258640,0.00476374,0 .00186085,-0.00031825,-0.00149673,-0.00163680,0.04408805,0.00213491,0. 00002199,0.00050724,-0.00781997,-0.00068436,0.00124747,0.00722897,-0.0 0764443,0.02839973,0.09672718,-0.55639495,0.25242259,0.01632063,-0.052 97514,0.02157204,-0.00115386,0.00411166,0.00211302,0.00151924,-0.00301 602,-0.00141313,0.00023333,-0.00632733,-0.00332849,-0.11491016,0.62025 138,-0.00292590,-0.00064856,-0.00096485,0.01015537,0.00237865,-0.00142 391,-0.00895912,0.05132127,-0.03096894,-0.04346023,0.25539904,-0.24985 466,0.00236775,-0.00461455,0.02009898,-0.00105259,0.00210659,0.0034781 5,0.00003965,-0.00274311,0.00039469,0.00109162,-0.00410903,-0.00017446 ,0.04703479,-0.30084109,0.26264681,0.00113369,-0.00253328,-0.00026352, -0.01804843,0.02569888,0.01314149,-0.12583709,0.12135959,0.04949743,-0 .00114978,0.00179118,-0.00185247,0.00075055,0.00010873,-0.00034301,0.0 0018536,-0.00001374,-0.00012878,-0.00000464,0.00018912,0.00015799,-0.0 0001298,-0.00027119,-0.00010026,0.00004303,-0.00107653,-0.00069181,0.1 3576271,0.00048799,-0.00051248,-0.00033493,-0.00253018,0.00285447,0.00 091482,0.11647184,-0.21564379,-0.06898072,-0.00191596,0.00003490,0.001 21572,0.00025797,0.00082279,-0.00062908,0.00018203,-0.00001793,-0.0000 8628,0.00000067,0.00024168,0.00023254,-0.00010106,0.00001713,0.0001647 0,-0.00056150,0.00079874,0.00112311,-0.12712233,0.23155074,0.00071674, -0.00133909,-0.00125408,-0.00424774,0.01411078,0.00683000,0.04532736,- 0.06462139,-0.07532447,0.01907793,-0.02968833,-0.01242797,-0.00024129, 0.00194350,-0.00628179,0.00026584,-0.00151513,-0.00090383,-0.00008901, 0.00005550,0.00008330,-0.00014613,0.00038524,0.00042215,-0.00181364,0. 00017394,0.00524144,-0.05024256,0.07503429,0.08224472,0.00139708,0.002 50247,0.00010458,-0.01534887,-0.02868612,0.01251442,-0.10418279,-0.111 83616,0.03806204,-0.00038236,0.00018562,-0.00181451,-0.00011639,-0.000 04301,0.00002050,0.00007513,0.00008640,-0.00006473,0.00012769,0.000070 71,0.00001149,-0.00018645,0.00002423,0.00012655,-0.00002327,-0.0002307 1,-0.00100129,0.01044952,0.01640294,-0.00565927,0.11454746,0.00008476, -0.00032368,0.00025971,0.00191882,0.00092501,0.00066691,-0.10863963,-0 .23943172,0.06293690,0.00257539,-0.00036697,-0.00053020,-0.00022569,-0 .00020458,-0.00070024,0.00020215,0.00009811,0.00008736,0.00029572,0.00 011115,-0.00044994,0.00005323,-0.00001167,0.00008639,-0.00130155,0.001 08588,0.00122044,-0.01380052,-0.01956205,0.00740339,0.11789082,0.25769 309,0.00036513,0.00174496,-0.00074660,-0.00262937,-0.01529898,0.006605 21,0.03861120,0.06180659,-0.07420231,0.01570757,0.03091826,-0.00118648 ,-0.00164924,-0.00137400,0.00080209,-0.00038555,0.00023672,0.00047679, 0.00027753,-0.00097479,-0.00132458,0.00010371,0.00003738,-0.00001731,- 0.00235841,0.00088766,-0.00939179,-0.00557620,-0.00893086,0.00238017,- 0.03857444,-0.07044161,0.07687410,-0.00285892,-0.00515203,0.02101809,- 0.52075552,-0.06924459,0.27307777,-0.05689982,-0.00970109,0.01910826,- 0.00091759,-0.00112232,0.01059939,-0.00034833,0.00040923,-0.00104104,0 .00022987,-0.00034978,-0.00033620,0.00008731,0.00000723,0.00005650,-0. 00016934,-0.00081465,-0.00051911,0.00018099,0.00091087,-0.00246299,-0. 00361287,-0.00122985,-0.00210724,-0.00623717,0.00083260,-0.00314219,0. 58705425,-0.00791260,0.02365093,0.00768158,-0.06930711,-0.07710618,0.0 4618957,-0.00662008,0.02311066,0.00211014,0.00036492,-0.00248235,0.000 33201,-0.00028149,-0.00079034,-0.00052909,-0.00027121,0.00000340,-0.00 021902,-0.00044265,0.00005487,-0.00022087,-0.00079647,0.00081497,0.000 01176,0.00056293,0.00082857,-0.00035912,-0.00385335,-0.00116373,-0.002 02003,0.00304877,-0.00053779,0.00181445,0.08449413,0.03642465,0.049409 63,0.00985493,-0.03235973,0.26455363,0.04565856,-0.28403697,0.00315722 ,0.00049642,0.02198613,0.00701521,0.00138201,-0.00178385,-0.00105548,- 0.00196154,0.00038975,-0.00031006,0.00013607,-0.00013757,-0.00067918,- 0.00002346,-0.00075698,-0.00149975,0.00119727,-0.00039384,-0.00240287, -0.00204785,0.00150946,-0.00314472,0.00017901,-0.00024404,-0.00316170, -0.00048213,0.00027509,-0.31506808,-0.05506734,0.30181726,-0.30627982, -0.02984326,-0.09062258,-0.00085528,0.00002916,0.00244205,0.00079192,- 0.00004821,-0.00086573,-0.00010530,-0.00021807,0.00054209,-0.00001055, 0.00004524,-0.00013136,0.00000739,-0.00002791,-0.00002468,0.00000387,- 0.00000797,0.00000167,0.00000436,0.00000460,0.00000992,-0.00000063,0.0 0013870,-0.00022673,0.00020519,-0.00005348,0.00016547,0.00013756,0.000 01414,0.00018364,0.00163788,0.00021369,0.00108116,0.32593290,-0.030246 52,-0.05569714,-0.01143444,0.00399585,-0.00134334,0.00207028,-0.000249 32,0.00106445,0.00112742,0.00028912,0.00059521,-0.00003976,-0.00009481 ,-0.00004789,0.00006795,-0.00001867,0.00002074,0.00001695,0.00000385,- 0.00001419,-0.00000778,-0.00001022,0.00002609,0.00001273,-0.00001133,- 0.00007575,-0.00007036,-0.00050162,0.00013198,-0.00015809,0.00043144,0 .00021105,-0.00003798,0.00028239,-0.00074221,-0.00070711,0.03278642,0. 05246946,-0.08481150,-0.01059684,-0.08089524,-0.03687834,-0.00453211,- 0.01277325,0.00076183,0.00060945,-0.00792645,-0.00247065,-0.00022603,0 .00142971,0.00035078,0.00003712,-0.00020446,0.00004815,-0.00006130,-0. 00006720,-0.00000814,0.00004259,0.00002332,0.00001542,-0.00008291,-0.0 0004031,0.00040487,0.00064680,-0.00098837,0.00019440,0.00013572,0.0001 5361,0.00055331,-0.00008525,0.00031927,0.00108012,-0.00027443,0.006123 00,0.09706996,0.01105382,0.08649687,-0.08232268,-0.08965514,0.02011129 ,-0.00203139,0.00113684,0.00270393,-0.00085949,-0.00014484,-0.00012316 ,0.00005676,0.00002207,0.00006709,0.00001225,0.00002070,0.00000261,-0. 00000091,0.00000027,-0.00000253,0.00000123,-0.00000264,0.00001414,0.00 000914,0.00000623,0.00001876,-0.00003371,-0.00003733,0.00002020,0.0001 1511,-0.00001263,-0.00019914,-0.00026642,0.00018161,-0.00088501,0.0011 6444,0.00031256,0.00113052,-0.00731121,-0.02815753,0.00947318,0.084108 67,-0.08875773,-0.27674731,0.06486570,-0.00086872,-0.00049833,-0.00074 646,-0.00025227,-0.00009967,0.00014002,0.00008377,0.00022219,0.0001739 7,-0.00002747,0.00000264,0.00003022,0.00000766,0.00000363,0.00000553,0 .00000317,-0.00000451,0.00000464,0.00002398,-0.00001271,0.00000021,-0. 00004383,0.00005107,-0.00015997,-0.00007785,0.00008240,-0.00004831,0.0 0016314,0.00034917,-0.00024767,0.00108235,-0.00054729,-0.00016730,0.00 117025,-0.00058530,-0.00004579,0.09684743,0.29751219,0.02108811,0.0690 9098,-0.06578067,0.01488043,0.03456684,-0.00553865,-0.00060024,-0.0030 9234,0.00034088,0.00028848,-0.00051728,0.00005416,0.00000280,-0.000032 01,0.00000220,-0.00001129,0.00000146,-0.00001781,-0.00002712,0.0000098 2,-0.00000691,0.00000865,0.00014008,0.00005025,-0.00005295,-0.00012816 ,0.00031247,0.00052348,0.00001321,0.00026116,-0.00140095,0.00004730,-0 .00097935,0.00031163,-0.00372791,-0.00602638,-0.00295954,-0.01146716,0 .00293155,-0.02610439,-0.07069473,0.06949114,-0.15044921,0.11679615,0. 06660541,-0.00095069,-0.00306662,0.00146896,-0.00071576,0.00055532,-0. 00026339,0.00015032,-0.00029530,0.00011984,-0.00001556,0.00003881,-0.0 0005297,-0.00000312,-0.00001436,-0.00001117,-0.00000456,-0.00000569,0. 00000171,-0.00000762,0.00001527,0.00002551,-0.00001407,0.00001473,0.00 007129,0.00002063,-0.00027644,-0.00080733,0.00000929,-0.00008183,-0.00 004838,0.00144482,0.00048797,0.00097446,-0.01415829,0.02150095,0.01421 663,0.00735822,-0.00935388,-0.00594709,0.15733560,0.11560496,-0.177724 53,-0.08295452,-0.00422548,0.00427359,0.00412455,0.00013004,-0.0005118 7,-0.00016042,-0.00020732,0.00009985,-0.00011146,0.00002424,-0.0000281 9,0.00003623,-0.00000163,0.00001269,0.00000665,-0.00000103,0.00000070, 0.00000069,-0.00000421,0.00001245,0.00000415,0.00002844,-0.00003131,-0 .00000332,0.00010292,0.00036515,0.00028374,-0.00001053,-0.00003500,-0. 00014012,-0.00040447,-0.00151816,0.00155248,-0.00420330,0.00398684,0.0 0337918,0.01948242,-0.01972817,-0.01421010,-0.12631506,0.19082597,0.06 755610,-0.08562495,-0.09913533,0.02386282,-0.02627418,-0.01048956,-0.0 0104466,0.00253016,0.00139264,0.00045516,0.00070711,0.00010245,-0.0000 6117,-0.00007479,0.00016239,-0.00002937,0.00003413,0.00003212,-0.00000 567,-0.00000603,-0.00002099,-0.00002833,0.00005655,0.00002974,0.000003 80,-0.00021177,0.00008497,-0.00117146,-0.00005126,-0.00118038,0.000284 00,-0.00001901,0.00011571,-0.00057492,0.00427830,-0.00636134,-0.006665 34,0.00957353,0.00541797,-0.00622749,0.00688995,0.00490597,-0.07635348 ,0.08819225,0.10494364\\0.00000333,-0.00000554,-0.00000012,0.00000136, 0.00000083,-0.00000019,-0.00000036,-0.00000030,0.00000113,-0.00000089, 0.00000379,0.00000088,-0.00000165,0.00000442,-0.00000193,-0.00000357,0 .00000695,-0.00000118,-0.00000295,0.00000499,-0.00000286,-0.00000209,0 .00000362,-0.00000365,-0.00000135,0.00000418,0.00000476,0.00000102,0.0 0000023,0.00000360,-0.00000017,-0.00000036,-0.00000024,0.00000039,-0.0 0000056,-0.00000079,0.00000281,-0.00000612,-0.00000197,0.00000152,-0.0 0000539,-0.00000141,0.00000261,-0.00001074,0.00000396\\\@ IT WAS A GAME, A VERY INTERESTING GAME ONE COULD PLAY. WHENEVER ONE SOLVED ONE OF THE LITTLE PROBLEMS, ONE COULD WRITE A PAPER ABOUT IT. IT WAS VERY EASY IN THOSE DAYS FOR ANY SECOND-RATE PHYSICIST TO DO FIRST-RATE WORK. THERE HAS NOT BEEN SUCH A GLORIOUS TIME SINCE. IT IS VERY DIFFICULT NOW FOR A FIRST-RATE PHYSICIST TO DO SECOND-RATE WORK. P.A.M. DIRAC, ON THE EARLY DAYS OF QUANTUM MECHANICS DIRECTIONS IN PHYSICS, 1978, P. 7 Job cpu time: 0 days 0 hours 9 minutes 21.6 seconds. File lengths (MBytes): RWF= 1630 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 21 10:29:37 2019.