Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/442362/Gau-12626.inp" -scrdir="/scratch/webmo-13362/442362/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 12627. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). 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 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 5-Jan-2020 ****************************************** -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------- C5H8O2 2,4-pentandione ---------------------- 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 1.5184 B2 1.52331 B3 1.52209 B4 1.51988 B5 1.11482 B6 1.11503 B7 1.1143 B8 1.20863 B9 1.11441 B10 1.11502 B11 1.21021 B12 1.11552 B13 1.11471 B14 1.11384 A1 118.33518 A2 110.28248 A3 117.32807 A4 110.91872 A5 110.29021 A6 110.5338 A7 120.2203 A8 110.01104 A9 110.23789 A10 121.58754 A11 110.81573 A12 111.21985 A13 109.72227 D1 -86.12738 D2 -84.49699 D3 167.65245 D4 -72.22671 D5 48.25307 D6 94.47615 D7 35.31238 D8 152.76939 D9 -178.20913 D10 -166.28263 D11 -46.32858 D12 74.26334 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5184 estimate D2E/DX2 ! ! R2 R(1,13) 1.1155 estimate D2E/DX2 ! ! R3 R(1,14) 1.1147 estimate D2E/DX2 ! ! R4 R(1,15) 1.1138 estimate D2E/DX2 ! ! R5 R(2,3) 1.5233 estimate D2E/DX2 ! ! R6 R(2,12) 1.2102 estimate D2E/DX2 ! ! R7 R(3,4) 1.5221 estimate D2E/DX2 ! ! R8 R(3,10) 1.1144 estimate D2E/DX2 ! ! R9 R(3,11) 1.115 estimate D2E/DX2 ! ! R10 R(4,5) 1.5199 estimate D2E/DX2 ! ! R11 R(4,9) 1.2086 estimate D2E/DX2 ! ! R12 R(5,6) 1.1148 estimate D2E/DX2 ! ! R13 R(5,7) 1.115 estimate D2E/DX2 ! ! R14 R(5,8) 1.1143 estimate D2E/DX2 ! ! A1 A(2,1,13) 110.8157 estimate D2E/DX2 ! ! A2 A(2,1,14) 111.2199 estimate D2E/DX2 ! ! A3 A(2,1,15) 109.7223 estimate D2E/DX2 ! ! A4 A(13,1,14) 107.8453 estimate D2E/DX2 ! ! A5 A(13,1,15) 108.2248 estimate D2E/DX2 ! ! A6 A(14,1,15) 108.9318 estimate D2E/DX2 ! ! A7 A(1,2,3) 118.3352 estimate D2E/DX2 ! ! A8 A(1,2,12) 121.5875 estimate D2E/DX2 ! ! A9 A(3,2,12) 120.053 estimate D2E/DX2 ! ! A10 A(2,3,4) 110.2825 estimate D2E/DX2 ! ! A11 A(2,3,10) 110.011 estimate D2E/DX2 ! ! A12 A(2,3,11) 110.2379 estimate D2E/DX2 ! ! A13 A(4,3,10) 109.9438 estimate D2E/DX2 ! ! A14 A(4,3,11) 109.5558 estimate D2E/DX2 ! ! A15 A(10,3,11) 106.7458 estimate D2E/DX2 ! ! A16 A(3,4,5) 117.3281 estimate D2E/DX2 ! ! A17 A(3,4,9) 120.2203 estimate D2E/DX2 ! ! A18 A(5,4,9) 122.4433 estimate D2E/DX2 ! ! A19 A(4,5,6) 110.9187 estimate D2E/DX2 ! ! A20 A(4,5,7) 110.2902 estimate D2E/DX2 ! ! A21 A(4,5,8) 110.5338 estimate D2E/DX2 ! ! A22 A(6,5,7) 108.4121 estimate D2E/DX2 ! ! A23 A(6,5,8) 107.7082 estimate D2E/DX2 ! ! A24 A(7,5,8) 108.8988 estimate D2E/DX2 ! ! D1 D(13,1,2,3) -166.2826 estimate D2E/DX2 ! ! D2 D(13,1,2,12) 15.5082 estimate D2E/DX2 ! ! D3 D(14,1,2,3) -46.3286 estimate D2E/DX2 ! ! D4 D(14,1,2,12) 135.4623 estimate D2E/DX2 ! ! D5 D(15,1,2,3) 74.2633 estimate D2E/DX2 ! ! D6 D(15,1,2,12) -103.9458 estimate D2E/DX2 ! ! D7 D(1,2,3,4) -86.1274 estimate D2E/DX2 ! ! D8 D(1,2,3,10) 35.3124 estimate D2E/DX2 ! ! D9 D(1,2,3,11) 152.7694 estimate D2E/DX2 ! ! D10 D(12,2,3,4) 92.1101 estimate D2E/DX2 ! ! D11 D(12,2,3,10) -146.4501 estimate D2E/DX2 ! ! D12 D(12,2,3,11) -28.9931 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -84.497 estimate D2E/DX2 ! ! D14 D(2,3,4,9) 94.4761 estimate D2E/DX2 ! ! D15 D(10,3,4,5) 154.0233 estimate D2E/DX2 ! ! D16 D(10,3,4,9) -27.0036 estimate D2E/DX2 ! ! D17 D(11,3,4,5) 37.0122 estimate D2E/DX2 ! ! D18 D(11,3,4,9) -144.0147 estimate D2E/DX2 ! ! D19 D(3,4,5,6) 167.6524 estimate D2E/DX2 ! ! D20 D(3,4,5,7) -72.2267 estimate D2E/DX2 ! ! D21 D(3,4,5,8) 48.2531 estimate D2E/DX2 ! ! D22 D(9,4,5,6) -11.2961 estimate D2E/DX2 ! ! D23 D(9,4,5,7) 108.8247 estimate D2E/DX2 ! ! D24 D(9,4,5,8) -130.6955 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 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 1.518401 3 6 0 1.340798 0.000000 2.241408 4 6 0 1.850978 -1.424454 2.406965 5 6 0 1.342932 -2.213004 3.602832 6 1 0 1.598971 -3.293596 3.504951 7 1 0 1.800301 -1.826499 4.543426 8 1 0 0.234271 -2.133129 3.681251 9 8 0 2.614319 -1.895256 1.596753 10 1 0 2.082013 0.605274 1.670318 11 1 0 1.238774 0.478705 3.243256 12 8 0 -1.030407 -0.032217 2.152312 13 1 0 -1.012971 0.247261 -0.396417 14 1 0 0.717544 0.751618 -0.403468 15 1 0 0.284371 -1.009202 -0.375878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518401 0.000000 3 C 2.611829 1.523312 0.000000 4 C 3.353903 2.498947 1.522092 0.000000 5 C 4.436356 3.323508 2.598243 1.519875 0.000000 6 H 5.068447 4.165437 3.537084 2.182377 1.114816 7 H 5.217269 3.965849 2.974311 2.174552 1.115029 8 H 4.261072 3.046809 2.801391 2.177101 1.114297 9 O 3.602260 3.229984 2.372643 1.208630 2.396193 10 H 2.736987 2.173525 1.114406 2.171595 3.496219 11 H 3.504629 2.176889 1.115018 2.167069 2.717617 12 O 2.386467 1.210215 2.373097 3.210226 3.534484 13 H 1.115524 2.180315 3.543936 4.342324 5.253301 14 H 1.114713 2.184806 2.819351 3.730749 5.023000 15 H 1.113841 2.165097 2.997451 3.220389 4.289501 6 7 8 9 10 6 H 0.000000 7 H 1.808684 0.000000 8 H 1.800048 1.813785 0.000000 9 O 2.574393 3.057815 3.172750 0.000000 10 H 4.335942 3.774604 3.867409 2.557619 0.000000 11 H 3.798483 2.705498 2.832409 3.199810 1.789191 12 O 4.402255 4.117011 2.889791 4.130809 3.213389 13 H 5.880525 6.051200 4.883569 4.660508 3.738781 14 H 5.693540 5.682500 5.023967 3.821593 2.486720 15 H 4.691210 5.212060 4.210228 3.178839 3.166223 11 12 13 14 15 11 H 0.000000 12 O 2.569121 0.000000 13 H 4.286156 2.564065 0.000000 14 H 3.693880 3.194016 1.802528 0.000000 15 H 4.027764 3.012455 1.806161 1.813529 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 2.031081 -0.916339 -0.385045 2 6 0 1.217633 0.261783 0.120791 3 6 0 -0.004821 -0.021273 0.984483 4 6 0 -1.223409 -0.272896 0.107846 5 6 0 -1.997208 0.942174 -0.376779 6 1 0 -2.720325 0.660356 -1.177088 7 1 0 -2.565624 1.400050 0.466158 8 1 0 -1.303147 1.704228 -0.800114 9 8 0 -1.533225 -1.401535 -0.193775 10 1 0 0.184546 -0.905941 1.635176 11 1 0 -0.205067 0.840082 1.663625 12 8 0 1.501453 1.400944 -0.173112 13 1 0 3.015356 -0.576022 -0.784774 14 1 0 2.228827 -1.649996 0.430571 15 1 0 1.479949 -1.428736 -1.206229 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1369356 1.8913605 1.5026923 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 294.0641858998 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 121 RedAO= T EigKep= 3.90D-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=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=28192495. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -345.789884016 A.U. after 14 cycles NFock= 14 Conv=0.49D-08 -V/T= 2.0096 ********************************************************************** 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 -- -19.14937 -19.14847 -10.29210 -10.29103 -10.20899 Alpha occ. eigenvalues -- -10.20286 -10.20133 -1.05605 -1.05082 -0.79281 Alpha occ. eigenvalues -- -0.74804 -0.71360 -0.56635 -0.52955 -0.47908 Alpha occ. eigenvalues -- -0.47796 -0.46537 -0.43432 -0.43414 -0.43338 Alpha occ. eigenvalues -- -0.39632 -0.39271 -0.37518 -0.36648 -0.36147 Alpha occ. eigenvalues -- -0.26464 -0.24906 Alpha virt. eigenvalues -- -0.04495 -0.00164 0.08798 0.10288 0.12363 Alpha virt. eigenvalues -- 0.13361 0.15362 0.15711 0.16252 0.16997 Alpha virt. eigenvalues -- 0.19366 0.22015 0.27203 0.29358 0.32031 Alpha virt. eigenvalues -- 0.34265 0.48698 0.50171 0.53570 0.55259 Alpha virt. eigenvalues -- 0.56306 0.58459 0.62131 0.64119 0.65202 Alpha virt. eigenvalues -- 0.68302 0.69840 0.71766 0.73528 0.75599 Alpha virt. eigenvalues -- 0.77072 0.80110 0.81943 0.84226 0.85863 Alpha virt. eigenvalues -- 0.86783 0.88638 0.88892 0.90045 0.91364 Alpha virt. eigenvalues -- 0.93396 1.01068 1.02546 1.04767 1.09851 Alpha virt. eigenvalues -- 1.12622 1.14466 1.23090 1.29966 1.35547 Alpha virt. eigenvalues -- 1.39701 1.41935 1.47954 1.59480 1.61397 Alpha virt. eigenvalues -- 1.63311 1.75701 1.77601 1.78927 1.79692 Alpha virt. eigenvalues -- 1.80495 1.85220 1.87648 1.89452 1.90873 Alpha virt. eigenvalues -- 1.94455 1.95947 2.04070 2.07322 2.10642 Alpha virt. eigenvalues -- 2.13157 2.16630 2.18012 2.28090 2.28449 Alpha virt. eigenvalues -- 2.38552 2.38993 2.45212 2.50698 2.59753 Alpha virt. eigenvalues -- 2.63901 2.70945 2.71319 2.95138 2.96400 Alpha virt. eigenvalues -- 2.97204 2.97586 3.95568 4.01688 4.04999 Alpha virt. eigenvalues -- 4.15834 4.33195 4.46461 4.52743 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.332997 0.336121 -0.128708 0.000184 0.000250 0.000014 2 C 0.336121 4.462471 0.300895 -0.020682 -0.001718 0.000072 3 C -0.128708 0.300895 5.569877 0.296616 -0.129393 0.005358 4 C 0.000184 -0.020682 0.296616 4.455091 0.333932 -0.021906 5 C 0.000250 -0.001718 -0.129393 0.333932 5.352115 0.352242 6 H 0.000014 0.000072 0.005358 -0.021906 0.352242 0.528434 7 H -0.000007 -0.000009 0.002487 -0.019574 0.350259 -0.021883 8 H 0.000270 0.002665 0.000485 -0.020965 0.345418 -0.023845 9 O 0.001196 -0.003238 -0.086167 0.593461 -0.078841 0.003238 10 H 0.001436 -0.016528 0.327841 -0.020261 0.005239 -0.000122 11 H 0.005057 -0.020667 0.331181 -0.018294 0.002300 0.000050 12 O -0.078589 0.580998 -0.085874 -0.002734 -0.000666 0.000008 13 H 0.354168 -0.021742 0.005180 0.000096 0.000005 -0.000000 14 H 0.344653 -0.019562 0.003611 -0.000334 -0.000014 -0.000000 15 H 0.353424 -0.020653 0.001546 0.002043 0.000214 -0.000012 7 8 9 10 11 12 1 C -0.000007 0.000270 0.001196 0.001436 0.005057 -0.078589 2 C -0.000009 0.002665 -0.003238 -0.016528 -0.020667 0.580998 3 C 0.002487 0.000485 -0.086167 0.327841 0.331181 -0.085874 4 C -0.019574 -0.020965 0.593461 -0.020261 -0.018294 -0.002734 5 C 0.350259 0.345418 -0.078841 0.005239 0.002300 -0.000666 6 H -0.021883 -0.023845 0.003238 -0.000122 0.000050 0.000008 7 H 0.534896 -0.021817 0.000831 -0.000172 0.000710 0.000029 8 H -0.021817 0.523111 0.001992 0.000121 -0.000105 0.005500 9 O 0.000831 0.001992 7.980396 0.000774 0.003062 0.000016 10 H -0.000172 0.000121 0.000774 0.557234 -0.031181 0.003169 11 H 0.000710 -0.000105 0.003062 -0.031181 0.554203 0.000117 12 O 0.000029 0.005500 0.000016 0.003169 0.000117 7.992446 13 H 0.000000 -0.000006 0.000011 -0.000016 -0.000133 0.002907 14 H 0.000000 -0.000002 0.000003 0.001018 -0.000107 0.002428 15 H -0.000000 -0.000092 0.001365 0.000115 -0.000005 0.000295 13 14 15 1 C 0.354168 0.344653 0.353424 2 C -0.021742 -0.019562 -0.020653 3 C 0.005180 0.003611 0.001546 4 C 0.000096 -0.000334 0.002043 5 C 0.000005 -0.000014 0.000214 6 H -0.000000 -0.000000 -0.000012 7 H 0.000000 0.000000 -0.000000 8 H -0.000006 -0.000002 -0.000092 9 O 0.000011 0.000003 0.001365 10 H -0.000016 0.001018 0.000115 11 H -0.000133 -0.000107 -0.000005 12 O 0.002907 0.002428 0.000295 13 H 0.525051 -0.025731 -0.020390 14 H -0.025731 0.551037 -0.022064 15 H -0.020390 -0.022064 0.512915 Mulliken charges: 1 1 C -0.522465 2 C 0.441578 3 C -0.414934 4 C 0.443327 5 C -0.531340 6 H 0.178352 7 H 0.174252 8 H 0.187271 9 O -0.418100 10 H 0.171333 11 H 0.173813 12 O -0.420049 13 H 0.180600 14 H 0.165065 15 H 0.191298 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.014497 2 C 0.441578 3 C -0.069788 4 C 0.443327 5 C 0.008536 9 O -0.418100 12 O -0.420049 Electronic spatial extent (au): = 839.2347 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0664 Y= -0.0058 Z= 1.0234 Tot= 1.0255 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.9059 YY= -47.7151 ZZ= -39.3085 XY= -9.0115 XZ= -0.2572 YZ= 0.0423 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0706 YY= -4.7386 ZZ= 3.6680 XY= -9.0115 XZ= -0.2572 YZ= 0.0423 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.9170 YYY= 0.0372 ZZZ= -0.4431 XYY= 0.1686 XXY= 0.7534 XXZ= 0.8443 XZZ= -0.5589 YZZ= -0.3863 YYZ= 1.7487 XYZ= 1.7235 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -645.4246 YYYY= -291.1224 ZZZZ= -120.1888 XXXY= -10.2718 XXXZ= -2.7144 YYYX= -3.2647 YYYZ= -0.8578 ZZZX= 0.7195 ZZZY= 1.1558 XXYY= -172.1681 XXZZ= -125.5482 YYZZ= -62.3849 XXYZ= 0.6125 YYXZ= -0.1881 ZZXY= 2.0775 N-N= 2.940641858998D+02 E-N=-1.394598097583D+03 KE= 3.424991507159D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001493341 0.005071439 -0.013085542 2 6 -0.003899074 0.002838111 -0.003465071 3 6 0.013805855 0.022250295 0.007935862 4 6 0.000285268 -0.004004227 0.005190964 5 6 -0.006386293 -0.010589039 0.006024774 6 1 0.000025586 0.014451052 -0.000743059 7 1 -0.006754836 -0.002284884 -0.009051805 8 1 0.011325993 0.003210183 0.001839399 9 8 0.007153922 -0.006364191 -0.008147422 10 1 -0.005907072 -0.011622159 0.004158528 11 1 -0.005421066 -0.006165868 -0.011249729 12 8 -0.009871672 -0.001306865 0.005632246 13 1 0.011434229 -0.004870257 0.008445247 14 1 -0.004983762 -0.011032649 0.003590907 15 1 0.000686262 0.010419060 0.002924700 ------------------------------------------------------------------- Cartesian Forces: Max 0.022250295 RMS 0.007989564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014463294 RMS 0.005655123 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 --- 0.00458 0.00474 0.00489 0.00493 0.00503 Eigenvalues --- 0.00523 0.05016 0.06383 0.07108 0.07160 Eigenvalues --- 0.07179 0.07249 0.09565 0.13037 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.21925 0.24987 0.24996 0.25000 0.25000 Eigenvalues --- 0.30050 0.30166 0.30379 0.30521 0.32022 Eigenvalues --- 0.32073 0.32074 0.32095 0.32106 0.32138 Eigenvalues --- 0.32149 0.32197 0.99854 1.00604 RFO step: Lambda=-7.32166968D-03 EMin= 4.57576323D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05414255 RMS(Int)= 0.00150813 Iteration 2 RMS(Cart)= 0.00173113 RMS(Int)= 0.00024840 Iteration 3 RMS(Cart)= 0.00000112 RMS(Int)= 0.00024840 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024840 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86936 -0.00188 0.00000 -0.00600 -0.00600 2.86336 R2 2.10803 -0.01446 0.00000 -0.04416 -0.04416 2.06388 R3 2.10650 -0.01195 0.00000 -0.03638 -0.03638 2.07012 R4 2.10485 -0.01025 0.00000 -0.03113 -0.03113 2.07372 R5 2.87864 0.00524 0.00000 0.01701 0.01701 2.89565 R6 2.28697 0.01139 0.00000 0.01132 0.01132 2.29830 R7 2.87634 0.00659 0.00000 0.02132 0.02132 2.89765 R8 2.10592 -0.01237 0.00000 -0.03764 -0.03764 2.06828 R9 2.10708 -0.01226 0.00000 -0.03737 -0.03737 2.06971 R10 2.87215 -0.00341 0.00000 -0.01095 -0.01095 2.86120 R11 2.28398 0.01246 0.00000 0.01230 0.01230 2.29627 R12 2.10670 -0.01394 0.00000 -0.04245 -0.04245 2.06424 R13 2.10710 -0.01120 0.00000 -0.03414 -0.03414 2.07296 R14 2.10572 -0.01091 0.00000 -0.03318 -0.03318 2.07254 A1 1.93410 -0.00457 0.00000 -0.02161 -0.02160 1.91249 A2 1.94115 0.00183 0.00000 0.01116 0.01118 1.95234 A3 1.91501 0.00050 0.00000 -0.00288 -0.00291 1.91210 A4 1.88226 0.00354 0.00000 0.03219 0.03224 1.91450 A5 1.88888 0.00201 0.00000 0.01172 0.01167 1.90054 A6 1.90122 -0.00327 0.00000 -0.03036 -0.03036 1.87086 A7 2.06534 -0.00809 0.00000 -0.03214 -0.03310 2.03224 A8 2.12210 0.00362 0.00000 0.01338 0.01242 2.13453 A9 2.09532 0.00444 0.00000 0.01657 0.01560 2.11092 A10 1.92479 -0.00028 0.00000 -0.01004 -0.01022 1.91457 A11 1.92005 0.00303 0.00000 0.02037 0.02029 1.94035 A12 1.92401 -0.00499 0.00000 -0.04158 -0.04151 1.88251 A13 1.91888 -0.00413 0.00000 -0.03073 -0.03066 1.88822 A14 1.91211 0.00313 0.00000 0.01833 0.01800 1.93011 A15 1.86306 0.00331 0.00000 0.04505 0.04537 1.90843 A16 2.04776 -0.00740 0.00000 -0.02896 -0.02925 2.01851 A17 2.09824 0.00528 0.00000 0.02031 0.02001 2.11825 A18 2.13704 0.00210 0.00000 0.00795 0.00768 2.14471 A19 1.93590 -0.00389 0.00000 -0.01693 -0.01696 1.91894 A20 1.92493 0.00008 0.00000 -0.00615 -0.00623 1.91869 A21 1.92918 0.00044 0.00000 0.00298 0.00294 1.93212 A22 1.89215 0.00186 0.00000 0.01054 0.01047 1.90262 A23 1.87986 0.00421 0.00000 0.03795 0.03797 1.91783 A24 1.90064 -0.00259 0.00000 -0.02763 -0.02773 1.87291 D1 -2.90218 -0.00189 0.00000 -0.09161 -0.09153 -2.99371 D2 0.27067 -0.00091 0.00000 -0.01118 -0.01118 0.25949 D3 -0.80859 0.00074 0.00000 -0.05805 -0.05802 -0.86661 D4 2.36426 0.00172 0.00000 0.02239 0.02232 2.38659 D5 1.29614 -0.00183 0.00000 -0.09076 -0.09074 1.20540 D6 -1.81420 -0.00085 0.00000 -0.01033 -0.01039 -1.82459 D7 -1.50321 0.00154 0.00000 0.02781 0.02808 -1.47513 D8 0.61632 -0.00182 0.00000 -0.00379 -0.00375 0.61257 D9 2.66633 0.00107 0.00000 0.03864 0.03837 2.70470 D10 1.60763 0.00057 0.00000 -0.05139 -0.05115 1.55648 D11 -2.55604 -0.00279 0.00000 -0.08299 -0.08298 -2.63901 D12 -0.50602 0.00009 0.00000 -0.04056 -0.04086 -0.54688 D13 -1.47475 0.00189 0.00000 0.02587 0.02613 -1.44862 D14 1.64892 0.00135 0.00000 -0.01710 -0.01700 1.63192 D15 2.68821 0.00099 0.00000 0.02710 0.02702 2.71524 D16 -0.47130 0.00045 0.00000 -0.01588 -0.01610 -0.48740 D17 0.64598 -0.00246 0.00000 -0.02042 -0.02038 0.62561 D18 -2.51353 -0.00300 0.00000 -0.06339 -0.06350 -2.57703 D19 2.92609 0.00078 0.00000 -0.01032 -0.01028 2.91581 D20 -1.26059 0.00064 0.00000 -0.01216 -0.01209 -1.27269 D21 0.84217 -0.00226 0.00000 -0.04877 -0.04864 0.79353 D22 -0.19715 0.00130 0.00000 0.03355 0.03344 -0.16372 D23 1.89935 0.00116 0.00000 0.03172 0.03163 1.93098 D24 -2.28107 -0.00174 0.00000 -0.00489 -0.00493 -2.28599 Item Value Threshold Converged? Maximum Force 0.014463 0.000450 NO RMS Force 0.005655 0.000300 NO Maximum Displacement 0.186138 0.001800 NO RMS Displacement 0.054672 0.001200 NO Predicted change in Energy=-3.919437D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.015146 -0.007799 0.029026 2 6 0 -0.006538 0.019981 1.543839 3 6 0 1.355513 0.016744 2.245830 4 6 0 1.861184 -1.424031 2.386152 5 6 0 1.320837 -2.195824 3.571398 6 1 0 1.549796 -3.258097 3.460113 7 1 0 1.777988 -1.826868 4.497798 8 1 0 0.237050 -2.055541 3.663936 9 8 0 2.595407 -1.920451 1.554864 10 1 0 2.096228 0.584609 1.674189 11 1 0 1.226682 0.477361 3.231119 12 8 0 -1.038633 -0.070845 2.180777 13 1 0 -0.995446 0.148761 -0.354379 14 1 0 0.688185 0.751845 -0.383278 15 1 0 0.378494 -0.984346 -0.315274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515223 0.000000 3 C 2.590639 1.532313 0.000000 4 C 3.312041 2.506601 1.533371 0.000000 5 C 4.363564 3.283705 2.579494 1.514083 0.000000 6 H 4.969099 4.103667 3.498115 2.148058 1.092351 7 H 5.136784 3.914238 2.940875 2.151336 1.096965 8 H 4.177926 2.976901 2.748881 2.160867 1.096740 9 O 3.555864 3.245846 2.401561 1.215136 2.401410 10 H 2.718163 2.181151 1.094488 2.144009 3.454192 11 H 3.457831 2.139378 1.095244 2.175283 2.696400 12 O 2.396760 1.216207 2.396630 3.206592 3.466477 13 H 1.092157 2.144238 3.507923 4.259639 5.125815 14 H 1.095461 2.175326 2.810322 3.712157 4.972773 15 H 1.097365 2.147842 2.918219 3.112779 4.178745 6 7 8 9 10 6 H 0.000000 7 H 1.782493 0.000000 8 H 1.791923 1.766949 0.000000 9 O 2.551975 3.055781 3.166747 0.000000 10 H 4.272529 3.726830 3.792892 2.557096 0.000000 11 H 3.756393 2.686612 2.753596 3.229975 1.786517 12 O 4.300609 4.047908 2.786780 4.125416 3.242468 13 H 5.712730 5.927788 4.746035 4.563012 3.723372 14 H 5.620824 5.626930 4.946198 3.812487 2.498744 15 H 4.560201 5.082725 4.123297 3.047690 3.061077 11 12 13 14 15 11 H 0.000000 12 O 2.556442 0.000000 13 H 4.231031 2.545016 0.000000 14 H 3.664585 3.198921 1.788619 0.000000 15 H 3.928474 3.012143 1.781340 1.764906 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 1.981123 -0.945440 -0.377937 2 6 0 1.225874 0.261420 0.140706 3 6 0 -0.002159 -0.024675 1.011377 4 6 0 -1.223437 -0.270917 0.117470 5 6 0 -1.939231 0.970666 -0.370953 6 1 0 -2.637300 0.708630 -1.169243 7 1 0 -2.496595 1.430158 0.454605 8 1 0 -1.220302 1.715279 -0.733626 9 8 0 -1.542988 -1.393125 -0.221782 10 1 0 0.151557 -0.912955 1.632049 11 1 0 -0.166310 0.844883 1.656731 12 8 0 1.497095 1.395541 -0.204789 13 1 0 2.909691 -0.620101 -0.851987 14 1 0 2.205389 -1.660563 0.421025 15 1 0 1.367995 -1.470983 -1.120963 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0777111 1.9343771 1.5282640 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 295.0688575505 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 121 RedAO= T EigKep= 3.78D-03 NBF= 121 NBsUse= 121 1.00D-06 EigRej= -1.00D+00 NBFU= 121 Initial guess from the checkpoint file: "/scratch/webmo-13362/442362/Gau-12627.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999976 0.000049 -0.000776 0.006952 Ang= 0.80 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=28192495. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -345.793567011 A.U. after 12 cycles NFock= 12 Conv=0.82D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002441084 0.004018804 -0.001322884 2 6 -0.001282983 -0.008171987 -0.002186243 3 6 0.004410284 0.007360984 0.002387017 4 6 -0.003953041 -0.004183833 -0.000960973 5 6 0.000221525 -0.002395294 0.000268636 6 1 0.000707576 0.000274169 0.000036638 7 1 -0.000263723 0.000633788 0.000515374 8 1 0.000587359 0.001469082 -0.000000848 9 8 0.000371006 0.001924023 0.000412878 10 1 -0.000734562 -0.001125103 -0.000876484 11 1 -0.000633683 -0.001417072 -0.000047431 12 8 0.001216616 0.002730256 0.000440320 13 1 -0.000236561 -0.000648769 0.000058450 14 1 0.000476434 -0.000437394 0.000255324 15 1 0.001554836 -0.000031654 0.001020226 ------------------------------------------------------------------- Cartesian Forces: Max 0.008171987 RMS 0.002322244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002821107 RMS 0.000946475 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= -3.68D-03 DEPred=-3.92D-03 R= 9.40D-01 TightC=F SS= 1.41D+00 RLast= 2.67D-01 DXNew= 5.0454D-01 8.0133D-01 Trust test= 9.40D-01 RLast= 2.67D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00455 0.00473 0.00500 0.00503 0.00510 Eigenvalues --- 0.00615 0.05210 0.06067 0.06935 0.07152 Eigenvalues --- 0.07297 0.07366 0.09381 0.13128 0.15697 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16300 Eigenvalues --- 0.21933 0.24565 0.24884 0.24999 0.25798 Eigenvalues --- 0.29397 0.30111 0.30395 0.30522 0.31803 Eigenvalues --- 0.32037 0.32084 0.32102 0.32114 0.32145 Eigenvalues --- 0.32171 0.32755 1.00026 1.00837 RFO step: Lambda=-1.86697233D-03 EMin= 4.54927727D-03 Quartic linear search produced a step of -0.00530. Iteration 1 RMS(Cart)= 0.09172437 RMS(Int)= 0.00347544 Iteration 2 RMS(Cart)= 0.00566751 RMS(Int)= 0.00131751 Iteration 3 RMS(Cart)= 0.00000947 RMS(Int)= 0.00131749 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00131749 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86336 -0.00007 0.00003 -0.00205 -0.00202 2.86134 R2 2.06388 0.00011 0.00023 -0.01300 -0.01277 2.05111 R3 2.07012 -0.00011 0.00019 -0.01132 -0.01112 2.05900 R4 2.07372 0.00022 0.00016 -0.00871 -0.00855 2.06517 R5 2.89565 0.00142 -0.00009 0.00984 0.00975 2.90541 R6 2.29830 -0.00101 -0.00006 0.00243 0.00237 2.30066 R7 2.89765 0.00140 -0.00011 0.01104 0.01093 2.90858 R8 2.06828 -0.00062 0.00020 -0.01329 -0.01309 2.05519 R9 2.06971 -0.00056 0.00020 -0.01303 -0.01283 2.05688 R10 2.86120 0.00020 0.00006 -0.00264 -0.00258 2.85862 R11 2.29627 -0.00084 -0.00007 0.00289 0.00282 2.29910 R12 2.06424 -0.00012 0.00022 -0.01320 -0.01297 2.05127 R13 2.07296 0.00054 0.00018 -0.00864 -0.00846 2.06451 R14 2.07254 -0.00039 0.00018 -0.01123 -0.01106 2.06148 A1 1.91249 0.00060 0.00011 0.00063 0.00070 1.91320 A2 1.95234 -0.00013 -0.00006 0.00198 0.00183 1.95417 A3 1.91210 -0.00194 0.00002 -0.01570 -0.01575 1.89636 A4 1.91450 0.00063 -0.00017 0.01876 0.01853 1.93303 A5 1.90054 0.00089 -0.00006 0.01014 0.01007 1.91061 A6 1.87086 -0.00004 0.00016 -0.01588 -0.01584 1.85502 A7 2.03224 0.00055 0.00018 -0.00114 -0.00648 2.02577 A8 2.13453 0.00107 -0.00007 0.01471 0.00908 2.14361 A9 2.11092 -0.00147 -0.00008 0.00548 -0.00008 2.11084 A10 1.91457 -0.00282 0.00005 -0.01968 -0.01978 1.89480 A11 1.94035 0.00016 -0.00011 0.00362 0.00340 1.94375 A12 1.88251 0.00099 0.00022 -0.00897 -0.00887 1.87364 A13 1.88822 0.00097 0.00016 -0.00587 -0.00577 1.88245 A14 1.93011 -0.00001 -0.00010 0.00100 0.00072 1.93083 A15 1.90843 0.00070 -0.00024 0.03021 0.02997 1.93840 A16 2.01851 0.00092 0.00015 -0.00283 -0.00488 2.01363 A17 2.11825 -0.00211 -0.00011 -0.00003 -0.00233 2.11593 A18 2.14471 0.00124 -0.00004 0.00958 0.00730 2.15202 A19 1.91894 0.00007 0.00009 -0.00211 -0.00202 1.91692 A20 1.91869 -0.00004 0.00003 -0.00409 -0.00411 1.91458 A21 1.93212 -0.00126 -0.00002 -0.00749 -0.00756 1.92456 A22 1.90262 0.00020 -0.00006 0.00548 0.00542 1.90804 A23 1.91783 0.00128 -0.00020 0.02302 0.02282 1.94065 A24 1.87291 -0.00023 0.00015 -0.01480 -0.01476 1.85815 D1 -2.99371 -0.00007 0.00048 0.01155 0.01223 -2.98148 D2 0.25949 -0.00147 0.00006 -0.18136 -0.18153 0.07796 D3 -0.86661 0.00106 0.00031 0.03710 0.03759 -0.82902 D4 2.38659 -0.00034 -0.00012 -0.15582 -0.15618 2.23041 D5 1.20540 -0.00034 0.00048 0.00833 0.00906 1.21446 D6 -1.82459 -0.00174 0.00006 -0.18459 -0.18470 -2.00929 D7 -1.47513 -0.00118 -0.00015 -0.13373 -0.13346 -1.60859 D8 0.61257 -0.00170 0.00002 -0.15152 -0.15115 0.46142 D9 2.70470 -0.00012 -0.00020 -0.11800 -0.11793 2.58677 D10 1.55648 0.00037 0.00027 0.05703 0.05702 1.61350 D11 -2.63901 -0.00015 0.00044 0.03925 0.03934 -2.59967 D12 -0.54688 0.00143 0.00022 0.07276 0.07256 -0.47432 D13 -1.44862 -0.00075 -0.00014 -0.08161 -0.08151 -1.53013 D14 1.63192 0.00020 0.00009 0.03871 0.03862 1.67055 D15 2.71524 0.00016 -0.00014 -0.07052 -0.07050 2.64474 D16 -0.48740 0.00111 0.00009 0.04980 0.04963 -0.43777 D17 0.62561 -0.00130 0.00011 -0.10437 -0.10404 0.52156 D18 -2.57703 -0.00035 0.00034 0.01595 0.01609 -2.56094 D19 2.91581 0.00063 0.00005 0.07103 0.07125 2.98705 D20 -1.27269 0.00090 0.00006 0.07390 0.07409 -1.19860 D21 0.79353 -0.00019 0.00026 0.04846 0.04893 0.84246 D22 -0.16372 -0.00020 -0.00018 -0.05093 -0.05127 -0.21499 D23 1.93098 0.00006 -0.00017 -0.04806 -0.04843 1.88255 D24 -2.28599 -0.00103 0.00003 -0.07350 -0.07359 -2.35959 Item Value Threshold Converged? Maximum Force 0.002821 0.000450 NO RMS Force 0.000946 0.000300 NO Maximum Displacement 0.237666 0.001800 NO RMS Displacement 0.089796 0.001200 NO Predicted change in Energy=-1.148975D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007484 0.061349 -0.003259 2 6 0 -0.028198 -0.058840 1.505695 3 6 0 1.334635 -0.042139 2.217198 4 6 0 1.820822 -1.493512 2.378858 5 6 0 1.349204 -2.199442 3.630879 6 1 0 1.609056 -3.252146 3.580150 7 1 0 1.823973 -1.751723 4.507052 8 1 0 0.274299 -2.064321 3.758777 9 8 0 2.583721 -1.996439 1.575590 10 1 0 2.079058 0.496031 1.634969 11 1 0 1.187305 0.423516 3.189920 12 8 0 -1.066156 -0.079553 2.141636 13 1 0 -1.000178 0.201154 -0.381630 14 1 0 0.659174 0.870142 -0.332390 15 1 0 0.427695 -0.858579 -0.417336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514154 0.000000 3 C 2.588914 1.537475 0.000000 4 C 3.373466 2.497913 1.539154 0.000000 5 C 4.485348 3.315994 2.579275 1.512718 0.000000 6 H 5.136643 4.145017 3.498155 2.140266 1.085487 7 H 5.189390 3.912101 2.899234 2.143803 1.092491 8 H 4.329270 3.031474 2.754995 2.149821 1.090889 9 O 3.655715 3.252890 2.406484 1.216630 2.406128 10 H 2.676595 2.182916 1.087559 2.139705 3.432479 11 H 3.423381 2.132306 1.088452 2.175813 2.664688 12 O 2.402734 1.217459 2.402271 3.223382 3.541996 13 H 1.085399 2.138771 3.502064 4.295373 5.232847 14 H 1.089575 2.171185 2.790861 3.779835 5.060236 15 H 1.092842 2.132010 2.903426 3.187890 4.362927 6 7 8 9 10 6 H 0.000000 7 H 1.776683 0.000000 8 H 1.795665 1.749035 0.000000 9 O 2.558326 3.038185 3.178733 0.000000 10 H 4.248936 3.655999 3.784589 2.543740 0.000000 11 H 3.720301 2.621421 2.710444 3.226797 1.793978 12 O 4.392201 4.091966 2.889856 4.161305 3.237341 13 H 5.867630 5.974008 4.888725 4.637290 3.692603 14 H 5.762248 5.625934 5.049440 3.944814 2.454900 15 H 4.806732 5.195853 4.349397 3.148798 2.962081 11 12 13 14 15 11 H 0.000000 12 O 2.535757 0.000000 13 H 4.194103 2.539689 0.000000 14 H 3.589578 3.162196 1.789809 0.000000 15 H 3.902956 3.063789 1.778518 1.746217 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 2.064521 -0.922312 -0.314355 2 6 0 1.212512 0.267181 0.075326 3 6 0 -0.000097 -0.034786 0.970997 4 6 0 -1.224704 -0.280118 0.071471 5 6 0 -2.008185 0.956886 -0.308389 6 1 0 -2.749447 0.706664 -1.060853 7 1 0 -2.510624 1.359925 0.574022 8 1 0 -1.333648 1.737221 -0.663515 9 8 0 -1.558418 -1.406024 -0.246585 10 1 0 0.160654 -0.930194 1.566973 11 1 0 -0.158948 0.834647 1.606276 12 8 0 1.503321 1.412039 -0.219523 13 1 0 2.970161 -0.577377 -0.803156 14 1 0 2.303849 -1.550577 0.543071 15 1 0 1.494494 -1.549535 -1.004255 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1593460 1.8817202 1.4813362 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 294.0410937739 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 121 RedAO= T EigKep= 4.03D-03 NBF= 121 NBsUse= 121 1.00D-06 EigRej= -1.00D+00 NBFU= 121 Initial guess from the checkpoint file: "/scratch/webmo-13362/442362/Gau-12627.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999975 -0.001068 -0.000496 -0.006997 Ang= -0.81 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=28192495. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -345.792520207 A.U. after 13 cycles NFock= 13 Conv=0.33D-08 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001087465 -0.008193890 0.003063134 2 6 -0.001666396 0.019421673 0.001008887 3 6 -0.004055974 -0.010382855 -0.002786298 4 6 0.011130712 0.004086473 0.005998585 5 6 -0.001872714 -0.000001677 -0.004862396 6 1 0.000135588 -0.004471352 0.000537674 7 1 0.002493315 0.001861080 0.001970386 8 1 -0.003885582 -0.000586047 0.000374598 9 8 -0.005806701 0.000362267 -0.000272332 10 1 0.001452352 0.001791039 -0.002194529 11 1 0.000096121 0.000941100 0.002972093 12 8 0.003587728 -0.006148055 -0.001697226 13 1 -0.003719283 0.000509884 -0.002148186 14 1 0.001497384 0.003821488 0.000661839 15 1 0.001700916 -0.003011128 -0.002626230 ------------------------------------------------------------------- Cartesian Forces: Max 0.019421673 RMS 0.004728338 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004344030 RMS 0.002138299 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= 1.05D-03 DEPred=-1.15D-03 R=-9.11D-01 Trust test=-9.11D-01 RLast= 4.61D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00407 0.00468 0.00482 0.00500 0.00503 Eigenvalues --- 0.02917 0.05423 0.05727 0.06981 0.07175 Eigenvalues --- 0.07346 0.07488 0.09149 0.12945 0.15729 Eigenvalues --- 0.16000 0.16000 0.16000 0.16170 0.16559 Eigenvalues --- 0.21957 0.24490 0.24934 0.24999 0.25381 Eigenvalues --- 0.29472 0.30114 0.30390 0.30523 0.31974 Eigenvalues --- 0.32037 0.32087 0.32102 0.32116 0.32153 Eigenvalues --- 0.32169 0.33824 1.00049 1.00939 RFO step: Lambda=-6.64689473D-04 EMin= 4.07410905D-03 Quartic linear search produced a step of -0.68018. Iteration 1 RMS(Cart)= 0.06106732 RMS(Int)= 0.00252052 Iteration 2 RMS(Cart)= 0.00304613 RMS(Int)= 0.00028527 Iteration 3 RMS(Cart)= 0.00000645 RMS(Int)= 0.00028523 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00028523 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86134 0.00046 0.00137 -0.00009 0.00129 2.86262 R2 2.05111 0.00427 0.00869 0.00226 0.01094 2.06205 R3 2.05900 0.00353 0.00757 0.00123 0.00880 2.06780 R4 2.06517 0.00418 0.00581 0.00320 0.00901 2.07418 R5 2.90541 0.00046 -0.00663 0.00631 -0.00032 2.90508 R6 2.30066 -0.00384 -0.00161 -0.00168 -0.00329 2.29737 R7 2.90858 -0.00009 -0.00743 0.00585 -0.00158 2.90700 R8 2.05519 0.00306 0.00891 -0.00098 0.00792 2.06311 R9 2.05688 0.00305 0.00873 -0.00078 0.00795 2.06482 R10 2.85862 0.00083 0.00175 0.00100 0.00275 2.86137 R11 2.29910 -0.00361 -0.00192 -0.00138 -0.00330 2.29580 R12 2.05127 0.00434 0.00882 0.00166 0.01049 2.06176 R13 2.06451 0.00343 0.00575 0.00336 0.00911 2.07362 R14 2.06148 0.00380 0.00752 0.00072 0.00824 2.06972 A1 1.91320 0.00112 -0.00048 0.00829 0.00784 1.92104 A2 1.95417 -0.00330 -0.00125 -0.00813 -0.00931 1.94486 A3 1.89636 0.00228 0.01071 -0.01048 0.00026 1.89662 A4 1.93303 0.00011 -0.01260 0.00947 -0.00308 1.92994 A5 1.91061 -0.00078 -0.00685 0.00762 0.00076 1.91137 A6 1.85502 0.00061 0.01077 -0.00733 0.00352 1.85854 A7 2.02577 0.00257 0.00440 0.00369 0.00910 2.03486 A8 2.14361 -0.00038 -0.00618 0.00449 -0.00072 2.14289 A9 2.11084 -0.00185 0.00005 -0.00781 -0.00673 2.10411 A10 1.89480 0.00133 0.01345 -0.01627 -0.00271 1.89209 A11 1.94375 -0.00124 -0.00231 -0.00450 -0.00672 1.93703 A12 1.87364 0.00035 0.00603 0.00270 0.00881 1.88245 A13 1.88245 0.00040 0.00393 0.00320 0.00716 1.88961 A14 1.93083 -0.00107 -0.00049 -0.00606 -0.00641 1.92442 A15 1.93840 0.00023 -0.02038 0.01992 -0.00045 1.93796 A16 2.01363 0.00235 0.00332 0.00556 0.00882 2.02244 A17 2.11593 -0.00171 0.00158 -0.00971 -0.00817 2.10775 A18 2.15202 -0.00048 -0.00497 0.00522 0.00017 2.15218 A19 1.91692 0.00157 0.00137 0.00518 0.00656 1.92348 A20 1.91458 -0.00211 0.00280 -0.00681 -0.00397 1.91061 A21 1.92456 0.00079 0.00514 -0.00699 -0.00181 1.92275 A22 1.90804 0.00008 -0.00368 0.00274 -0.00093 1.90711 A23 1.94065 -0.00127 -0.01552 0.01176 -0.00376 1.93689 A24 1.85815 0.00085 0.01004 -0.00640 0.00371 1.86187 D1 -2.98148 -0.00193 -0.00832 -0.11070 -0.11931 -3.10078 D2 0.07796 0.00252 0.12348 -0.10588 0.01793 0.09589 D3 -0.82902 -0.00326 -0.02557 -0.09824 -0.12411 -0.95313 D4 2.23041 0.00119 0.10623 -0.09342 0.01313 2.24354 D5 1.21446 -0.00302 -0.00616 -0.11854 -0.12506 1.08940 D6 -2.00929 0.00143 0.12563 -0.11373 0.01218 -1.99711 D7 -1.60859 0.00176 0.09078 -0.04855 0.04187 -1.56672 D8 0.46142 0.00235 0.10281 -0.05753 0.04497 0.50639 D9 2.58677 0.00211 0.08021 -0.03391 0.04604 2.63281 D10 1.61350 -0.00266 -0.03878 -0.05388 -0.09241 1.52109 D11 -2.59967 -0.00208 -0.02676 -0.06286 -0.08931 -2.68898 D12 -0.47432 -0.00232 -0.04935 -0.03924 -0.08823 -0.56256 D13 -1.53013 0.00116 0.05544 -0.01691 0.03824 -1.49190 D14 1.67055 -0.00184 -0.02627 -0.03651 -0.06255 1.60800 D15 2.64474 0.00165 0.04795 -0.00402 0.04371 2.68845 D16 -0.43777 -0.00135 -0.03376 -0.02361 -0.05707 -0.49485 D17 0.52156 0.00176 0.07077 -0.02688 0.04362 0.56518 D18 -2.56094 -0.00124 -0.01094 -0.04648 -0.05717 -2.61811 D19 2.98705 -0.00147 -0.04846 -0.00348 -0.05219 2.93487 D20 -1.19860 -0.00171 -0.05039 -0.00112 -0.05174 -1.25034 D21 0.84246 -0.00146 -0.03328 -0.01709 -0.05065 0.79181 D22 -0.21499 0.00155 0.03488 0.01601 0.05114 -0.16385 D23 1.88255 0.00132 0.03294 0.01837 0.05159 1.93413 D24 -2.35959 0.00157 0.05006 0.00240 0.05268 -2.30691 Item Value Threshold Converged? Maximum Force 0.004344 0.000450 NO RMS Force 0.002138 0.000300 NO Maximum Displacement 0.242486 0.001800 NO RMS Displacement 0.061624 0.001200 NO Predicted change in Energy=-6.601566D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.011491 0.041381 0.008975 2 6 0 -0.005178 -0.018410 1.522538 3 6 0 1.361459 -0.011883 2.226502 4 6 0 1.832461 -1.467556 2.386479 5 6 0 1.324272 -2.195565 3.613048 6 1 0 1.534571 -3.263056 3.531824 7 1 0 1.819540 -1.795904 4.506959 8 1 0 0.251490 -2.015950 3.741285 9 8 0 2.532053 -1.990707 1.542186 10 1 0 2.104284 0.524895 1.633206 11 1 0 1.231337 0.453578 3.206458 12 8 0 -1.031224 -0.125608 2.165737 13 1 0 -1.009143 0.072835 -0.375751 14 1 0 0.584832 0.901089 -0.350921 15 1 0 0.519651 -0.853640 -0.372415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514835 0.000000 3 C 2.596667 1.537304 0.000000 4 C 3.353408 2.494661 1.538318 0.000000 5 C 4.440345 3.298132 2.586960 1.514174 0.000000 6 H 5.064538 4.115311 3.507701 2.150436 1.091037 7 H 5.184256 3.923754 2.931391 2.145790 1.097312 8 H 4.268530 2.996479 2.746432 2.153069 1.095248 9 O 3.582367 3.213703 2.398817 1.214886 2.406070 10 H 2.692897 2.181114 1.091751 2.147364 3.453853 11 H 3.447002 2.141805 1.092657 2.173585 2.681773 12 O 2.401409 1.215717 2.396155 3.170212 3.453663 13 H 1.091191 2.149366 3.521172 4.251756 5.147910 14 H 1.094231 2.168741 2.842495 3.828892 5.084200 15 H 1.097610 2.136329 2.858595 3.116386 4.281599 6 7 8 9 10 6 H 0.000000 7 H 1.784553 0.000000 8 H 1.801512 1.758823 0.000000 9 O 2.563689 3.055405 3.168224 0.000000 10 H 4.275266 3.704814 3.785861 2.553336 0.000000 11 H 3.743151 2.664105 2.710112 3.230510 1.800623 12 O 4.277041 4.049452 2.775085 4.069933 3.246253 13 H 5.733044 5.944282 4.785625 4.525125 3.732786 14 H 5.772159 5.691860 5.036505 3.967116 2.527255 15 H 4.698769 5.136717 4.283154 3.001397 2.904124 11 12 13 14 15 11 H 0.000000 12 O 2.556900 0.000000 13 H 4.242279 2.549319 0.000000 14 H 3.643237 3.162169 1.796490 0.000000 15 H 3.876035 3.062264 1.787618 1.756071 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 2.054306 -0.891995 -0.333293 2 6 0 1.210133 0.282320 0.117353 3 6 0 0.000136 -0.041876 1.008482 4 6 0 -1.216717 -0.295178 0.102099 5 6 0 -1.993143 0.934110 -0.320673 6 1 0 -2.695675 0.681022 -1.116132 7 1 0 -2.547435 1.330338 0.539478 8 1 0 -1.305014 1.723373 -0.641780 9 8 0 -1.488728 -1.418022 -0.273638 10 1 0 0.179886 -0.942038 1.599513 11 1 0 -0.181657 0.821087 1.653575 12 8 0 1.424752 1.423633 -0.242243 13 1 0 2.902638 -0.539223 -0.922006 14 1 0 2.397979 -1.487407 0.518008 15 1 0 1.432794 -1.556322 -0.947410 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0994917 1.9308316 1.5223425 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 294.9956116935 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 121 RedAO= T EigKep= 3.70D-03 NBF= 121 NBsUse= 121 1.00D-06 EigRej= -1.00D+00 NBFU= 121 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/442362/Gau-12627.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999880 -0.002118 -0.000890 -0.015344 Ang= -1.78 deg. B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999966 -0.000922 -0.000394 -0.008233 Ang= -0.95 deg. Keep R1 ints in memory in canonical form, NReq=28192495. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -345.794337963 A.U. after 11 cycles NFock= 11 Conv=0.99D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000145811 -0.002358297 0.001189238 2 6 -0.000836060 0.000960665 -0.000185485 3 6 -0.000223334 -0.001331605 -0.000230709 4 6 -0.000866848 -0.000416713 -0.000589335 5 6 0.000833770 0.001012104 -0.000330222 6 1 -0.000112250 -0.000424046 0.000002709 7 1 0.000416644 0.000060641 0.000429422 8 1 -0.000730159 -0.000261317 -0.000296932 9 8 -0.000043196 -0.000056272 0.000104479 10 1 0.000693133 0.000302380 0.000027508 11 1 0.000026551 0.000941694 0.000188352 12 8 0.000219208 -0.000047439 0.000012204 13 1 -0.000171706 0.000357779 -0.000061059 14 1 -0.000116242 0.001429607 0.000064178 15 1 0.000764678 -0.000169180 -0.000324348 ------------------------------------------------------------------- Cartesian Forces: Max 0.002358297 RMS 0.000656209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001241652 RMS 0.000458704 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 DE= -7.71D-04 DEPred=-6.60D-04 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 3.89D-01 DXNew= 4.2426D-01 1.1682D+00 Trust test= 1.17D+00 RLast= 3.89D-01 DXMaxT set to 4.24D-01 ITU= 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00220 0.00466 0.00478 0.00503 0.00530 Eigenvalues --- 0.02917 0.05438 0.06240 0.07135 0.07268 Eigenvalues --- 0.07355 0.07844 0.09133 0.13074 0.15640 Eigenvalues --- 0.16000 0.16000 0.16038 0.16154 0.16685 Eigenvalues --- 0.21488 0.24497 0.24975 0.25030 0.26386 Eigenvalues --- 0.29808 0.30114 0.30422 0.30912 0.31999 Eigenvalues --- 0.32064 0.32087 0.32115 0.32152 0.32167 Eigenvalues --- 0.32388 0.34042 1.00037 1.00924 RFO step: Lambda=-4.02185111D-04 EMin= 2.19688439D-03 Quartic linear search produced a step of 0.24646. Iteration 1 RMS(Cart)= 0.08325251 RMS(Int)= 0.00517235 Iteration 2 RMS(Cart)= 0.00545196 RMS(Int)= 0.00010879 Iteration 3 RMS(Cart)= 0.00001942 RMS(Int)= 0.00010768 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010768 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86262 -0.00089 -0.00018 -0.00420 -0.00438 2.85825 R2 2.06205 0.00019 -0.00045 -0.00046 -0.00091 2.06114 R3 2.06780 0.00104 -0.00057 0.00313 0.00256 2.07036 R4 2.07418 0.00060 0.00011 0.00195 0.00206 2.07624 R5 2.90508 -0.00032 0.00232 0.00085 0.00318 2.90826 R6 2.29737 -0.00017 -0.00023 -0.00022 -0.00044 2.29693 R7 2.90700 -0.00014 0.00230 0.00174 0.00405 2.91104 R8 2.06311 0.00061 -0.00127 0.00068 -0.00060 2.06251 R9 2.06482 0.00057 -0.00120 0.00059 -0.00061 2.06421 R10 2.86137 -0.00048 0.00004 -0.00229 -0.00225 2.85912 R11 2.29580 -0.00007 -0.00012 0.00003 -0.00009 2.29572 R12 2.06176 0.00039 -0.00061 0.00025 -0.00036 2.06140 R13 2.07362 0.00056 0.00016 0.00182 0.00199 2.07561 R14 2.06972 0.00064 -0.00069 0.00135 0.00065 2.07037 A1 1.92104 0.00004 0.00211 0.00116 0.00325 1.92429 A2 1.94486 -0.00086 -0.00184 -0.01060 -0.01250 1.93236 A3 1.89662 0.00055 -0.00382 0.00357 -0.00030 1.89632 A4 1.92994 -0.00021 0.00381 -0.00301 0.00078 1.93072 A5 1.91137 0.00028 0.00267 0.00949 0.01214 1.92351 A6 1.85854 0.00024 -0.00304 -0.00016 -0.00330 1.85525 A7 2.03486 -0.00120 0.00065 -0.00753 -0.00715 2.02771 A8 2.14289 0.00077 0.00206 0.00518 0.00697 2.14986 A9 2.10411 0.00042 -0.00168 0.00013 -0.00182 2.10229 A10 1.89209 -0.00124 -0.00554 -0.01224 -0.01786 1.87423 A11 1.93703 0.00059 -0.00082 0.00342 0.00252 1.93955 A12 1.88245 0.00018 -0.00001 0.00040 0.00034 1.88279 A13 1.88961 0.00014 0.00034 -0.00096 -0.00069 1.88892 A14 1.92442 0.00079 -0.00140 0.00711 0.00564 1.93006 A15 1.93796 -0.00046 0.00728 0.00202 0.00927 1.94723 A16 2.02244 -0.00018 0.00097 -0.00017 0.00043 2.02288 A17 2.10775 0.00021 -0.00259 -0.00033 -0.00328 2.10447 A18 2.15218 -0.00003 0.00184 0.00216 0.00364 2.15582 A19 1.92348 0.00007 0.00112 0.00008 0.00120 1.92468 A20 1.91061 0.00010 -0.00199 0.00050 -0.00152 1.90909 A21 1.92275 -0.00017 -0.00231 -0.00382 -0.00615 1.91660 A22 1.90711 -0.00007 0.00111 0.00083 0.00193 1.90904 A23 1.93689 -0.00024 0.00470 0.00055 0.00525 1.94214 A24 1.86187 0.00031 -0.00272 0.00196 -0.00081 1.86105 D1 -3.10078 0.00000 -0.02639 -0.11970 -0.14610 3.03630 D2 0.09589 0.00029 -0.04032 -0.07345 -0.11376 -0.01787 D3 -0.95313 -0.00083 -0.02132 -0.13006 -0.15143 -1.10456 D4 2.24354 -0.00054 -0.03525 -0.08381 -0.11909 2.12445 D5 1.08940 -0.00070 -0.02859 -0.13421 -0.16277 0.92663 D6 -1.99711 -0.00041 -0.04252 -0.08795 -0.13042 -2.12753 D7 -1.56672 0.00019 -0.02257 -0.02046 -0.04305 -1.60977 D8 0.50639 -0.00006 -0.02617 -0.02722 -0.05339 0.45301 D9 2.63281 -0.00015 -0.01772 -0.02235 -0.04010 2.59272 D10 1.52109 -0.00008 -0.00872 -0.06545 -0.07415 1.44694 D11 -2.68898 -0.00032 -0.01231 -0.07220 -0.08449 -2.77346 D12 -0.56256 -0.00042 -0.00386 -0.06733 -0.07119 -0.63375 D13 -1.49190 -0.00008 -0.01066 -0.04455 -0.05513 -1.54702 D14 1.60800 0.00003 -0.00590 -0.00177 -0.00772 1.60028 D15 2.68845 -0.00014 -0.00660 -0.04102 -0.04757 2.64088 D16 -0.49485 -0.00003 -0.00183 0.00176 -0.00016 -0.49501 D17 0.56518 -0.00015 -0.01489 -0.04727 -0.06209 0.50309 D18 -2.61811 -0.00004 -0.01012 -0.00449 -0.01468 -2.63279 D19 2.93487 -0.00002 0.00470 0.03332 0.03809 2.97295 D20 -1.25034 0.00000 0.00551 0.03471 0.04026 -1.21008 D21 0.79181 0.00034 -0.00042 0.03516 0.03482 0.82662 D22 -0.16385 -0.00014 -0.00003 -0.01059 -0.01069 -0.17454 D23 1.93413 -0.00012 0.00078 -0.00921 -0.00852 1.92562 D24 -2.30691 0.00022 -0.00515 -0.00876 -0.01396 -2.32086 Item Value Threshold Converged? Maximum Force 0.001242 0.000450 NO RMS Force 0.000459 0.000300 NO Maximum Displacement 0.279647 0.001800 NO RMS Displacement 0.083311 0.001200 NO Predicted change in Energy=-2.722789D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.017321 0.075377 0.001395 2 6 0 -0.003979 -0.023285 1.510541 3 6 0 1.367021 -0.034956 2.209612 4 6 0 1.787195 -1.507826 2.374296 5 6 0 1.321974 -2.190046 3.642074 6 1 0 1.518470 -3.261714 3.588633 7 1 0 1.855865 -1.764057 4.502247 8 1 0 0.257125 -1.988643 3.802880 9 8 0 2.456805 -2.058318 1.523169 10 1 0 2.121787 0.469688 1.603895 11 1 0 1.250053 0.442423 3.185121 12 8 0 -1.024201 -0.179223 2.152591 13 1 0 -0.991912 -0.031310 -0.398244 14 1 0 0.460738 1.024709 -0.318697 15 1 0 0.667634 -0.717320 -0.393404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512518 0.000000 3 C 2.590384 1.538986 0.000000 4 C 3.357029 2.481579 1.540458 0.000000 5 C 4.482054 3.316087 2.588125 1.512983 0.000000 6 H 5.124247 4.138084 3.512350 2.150106 1.090844 7 H 5.198215 3.929327 2.912891 2.144422 1.098363 8 H 4.332318 3.030780 2.754499 2.147825 1.095593 9 O 3.580438 3.193270 2.398505 1.214840 2.407271 10 H 2.674372 2.184175 1.091435 2.148495 3.445005 11 H 3.433725 2.143292 1.092332 2.179318 2.672802 12 O 2.403588 1.215482 2.396248 3.117416 3.430234 13 H 1.090708 2.149311 3.516460 4.194104 5.132093 14 H 1.095586 2.158788 2.887315 3.927523 5.173402 15 H 1.098700 2.134890 2.780370 3.088442 4.345361 6 7 8 9 10 6 H 0.000000 7 H 1.786477 0.000000 8 H 1.804883 1.759409 0.000000 9 O 2.568030 3.053297 3.168679 0.000000 10 H 4.269255 3.668893 3.788917 2.551385 0.000000 11 H 3.735706 2.640148 2.697705 3.236053 1.805808 12 O 4.246074 4.040713 2.763920 4.005568 3.258741 13 H 5.712505 5.926808 4.800072 4.437819 3.735597 14 H 5.895715 5.741524 5.109711 4.108748 2.600672 15 H 4.801508 5.145381 4.403814 2.944938 2.740940 11 12 13 14 15 11 H 0.000000 12 O 2.573867 0.000000 13 H 4.253392 2.555324 0.000000 14 H 3.638519 3.124381 1.797692 0.000000 15 H 3.806581 3.103859 1.795752 1.755863 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 2.095234 -0.847744 -0.297371 2 6 0 1.206662 0.303787 0.117511 3 6 0 0.004753 -0.053359 1.009888 4 6 0 -1.197035 -0.311989 0.081541 5 6 0 -2.032276 0.899194 -0.271341 6 1 0 -2.745800 0.650174 -1.057987 7 1 0 -2.576508 1.238978 0.620152 8 1 0 -1.379269 1.725262 -0.573860 9 8 0 -1.437003 -1.432787 -0.321032 10 1 0 0.196091 -0.962885 1.582061 11 1 0 -0.191903 0.798828 1.664330 12 8 0 1.355155 1.439059 -0.290539 13 1 0 2.848193 -0.506346 -1.008810 14 1 0 2.570293 -1.305372 0.577389 15 1 0 1.469660 -1.628157 -0.752074 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1185820 1.9384751 1.5296041 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 295.3092712516 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 2 integral format. Two-electron integral symmetry is turned on. 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-13362/442362/Gau-12627.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999919 -0.000617 -0.001736 -0.012560 Ang= -1.45 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=28192495. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -345.794450323 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001909121 -0.001837003 0.000854387 2 6 0.000624815 -0.002497862 0.000306855 3 6 -0.003542122 -0.002147007 -0.001755265 4 6 0.004998768 0.002636707 0.002439416 5 6 -0.000791716 0.001224811 -0.000939548 6 1 -0.000484310 -0.000569813 0.000124285 7 1 0.000325318 -0.000148464 -0.000396715 8 1 -0.000693691 -0.000957187 0.000014794 9 8 -0.001882283 -0.000855513 -0.000815717 10 1 0.000823079 0.000724652 0.000481915 11 1 0.000861694 0.000895713 0.000333024 12 8 -0.000593954 0.001353550 0.000210620 13 1 -0.000311315 0.000735730 -0.000476925 14 1 -0.000777530 0.001269546 -0.000207162 15 1 -0.000465875 0.000172140 -0.000173964 ------------------------------------------------------------------- Cartesian Forces: Max 0.004998768 RMS 0.001426186 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001226195 RMS 0.000562305 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 4 5 DE= -1.12D-04 DEPred=-2.72D-04 R= 4.13D-01 Trust test= 4.13D-01 RLast= 3.92D-01 DXMaxT set to 4.24D-01 ITU= 0 1 -1 1 0 Eigenvalues --- 0.00125 0.00465 0.00477 0.00504 0.01843 Eigenvalues --- 0.02918 0.05577 0.06443 0.07134 0.07252 Eigenvalues --- 0.07443 0.07640 0.09006 0.12871 0.15738 Eigenvalues --- 0.16000 0.16001 0.16057 0.16221 0.16621 Eigenvalues --- 0.21244 0.24472 0.24952 0.25014 0.26054 Eigenvalues --- 0.29858 0.30128 0.30421 0.30627 0.32034 Eigenvalues --- 0.32062 0.32097 0.32115 0.32144 0.32160 Eigenvalues --- 0.32235 0.33544 1.00076 1.00925 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-6.21583974D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.59986 -0.59986 Iteration 1 RMS(Cart)= 0.07150402 RMS(Int)= 0.00444080 Iteration 2 RMS(Cart)= 0.00472386 RMS(Int)= 0.00038713 Iteration 3 RMS(Cart)= 0.00001222 RMS(Int)= 0.00038702 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00038702 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85825 0.00003 -0.00263 -0.00185 -0.00448 2.85377 R2 2.06114 0.00039 -0.00055 0.00053 -0.00002 2.06112 R3 2.07036 0.00085 0.00154 0.00311 0.00465 2.07501 R4 2.07624 -0.00034 0.00124 0.00006 0.00129 2.07754 R5 2.90826 -0.00058 0.00191 -0.00153 0.00038 2.90864 R6 2.29693 0.00044 -0.00027 0.00026 -0.00001 2.29692 R7 2.91104 -0.00082 0.00243 -0.00157 0.00086 2.91191 R8 2.06251 0.00064 -0.00036 0.00181 0.00145 2.06396 R9 2.06421 0.00060 -0.00037 0.00167 0.00130 2.06551 R10 2.85912 -0.00029 -0.00135 -0.00168 -0.00303 2.85609 R11 2.29572 -0.00008 -0.00005 0.00002 -0.00003 2.29568 R12 2.06140 0.00047 -0.00022 0.00103 0.00081 2.06220 R13 2.07561 -0.00021 0.00119 0.00031 0.00150 2.07711 R14 2.07037 0.00050 0.00039 0.00162 0.00201 2.07238 A1 1.92429 0.00028 0.00195 -0.00004 0.00184 1.92612 A2 1.93236 -0.00033 -0.00750 -0.00581 -0.01335 1.91900 A3 1.89632 0.00073 -0.00018 0.00662 0.00639 1.90271 A4 1.93072 -0.00087 0.00047 -0.00887 -0.00848 1.92224 A5 1.92351 -0.00018 0.00728 0.00426 0.01147 1.93498 A6 1.85525 0.00040 -0.00198 0.00431 0.00232 1.85757 A7 2.02771 -0.00052 -0.00429 -0.00257 -0.00751 2.02019 A8 2.14986 0.00007 0.00418 0.00449 0.00801 2.15787 A9 2.10229 0.00051 -0.00109 0.00430 0.00255 2.10485 A10 1.87423 0.00010 -0.01071 -0.00282 -0.01355 1.86068 A11 1.93955 0.00039 0.00151 0.00427 0.00572 1.94527 A12 1.88279 0.00029 0.00020 0.00283 0.00306 1.88584 A13 1.88892 -0.00019 -0.00041 -0.00166 -0.00210 1.88682 A14 1.93006 0.00017 0.00339 0.00516 0.00854 1.93860 A15 1.94723 -0.00073 0.00556 -0.00751 -0.00197 1.94525 A16 2.02288 0.00002 0.00026 -0.00041 -0.00178 2.02110 A17 2.10447 0.00033 -0.00197 0.00137 -0.00223 2.10225 A18 2.15582 -0.00034 0.00218 -0.00030 0.00025 2.15607 A19 1.92468 0.00027 0.00072 -0.00023 0.00049 1.92517 A20 1.90909 -0.00047 -0.00091 0.00004 -0.00088 1.90821 A21 1.91660 0.00075 -0.00369 0.00166 -0.00204 1.91457 A22 1.90904 -0.00000 0.00116 -0.00026 0.00090 1.90994 A23 1.94214 -0.00093 0.00315 -0.00571 -0.00257 1.93957 A24 1.86105 0.00037 -0.00049 0.00471 0.00421 1.86526 D1 3.03630 0.00084 -0.08764 0.00191 -0.08569 2.95061 D2 -0.01787 0.00005 -0.06824 -0.07974 -0.14801 -0.16588 D3 -1.10456 -0.00030 -0.09084 -0.01332 -0.10411 -1.20867 D4 2.12445 -0.00109 -0.07144 -0.09498 -0.16642 1.95803 D5 0.92663 0.00042 -0.09764 -0.00749 -0.10512 0.82151 D6 -2.12753 -0.00037 -0.07824 -0.08914 -0.16744 -2.29497 D7 -1.60977 -0.00018 -0.02582 -0.04639 -0.07217 -1.68194 D8 0.45301 -0.00013 -0.03203 -0.04771 -0.07972 0.37328 D9 2.59272 -0.00060 -0.02405 -0.05247 -0.07650 2.51622 D10 1.44694 0.00057 -0.04448 0.03291 -0.01158 1.43536 D11 -2.77346 0.00062 -0.05068 0.03159 -0.01913 -2.79260 D12 -0.63375 0.00015 -0.04271 0.02683 -0.01591 -0.64966 D13 -1.54702 0.00073 -0.03307 0.05744 0.02439 -1.52264 D14 1.60028 -0.00069 -0.00463 -0.06669 -0.07125 1.52903 D15 2.64088 0.00031 -0.02854 0.05487 0.02628 2.66716 D16 -0.49501 -0.00111 -0.00010 -0.06926 -0.06935 -0.56436 D17 0.50309 0.00123 -0.03725 0.06202 0.02472 0.52781 D18 -2.63279 -0.00019 -0.00881 -0.06211 -0.07091 -2.70370 D19 2.97295 -0.00082 0.02285 -0.05736 -0.03450 2.93845 D20 -1.21008 -0.00095 0.02415 -0.05780 -0.03364 -1.24372 D21 0.82662 -0.00034 0.02089 -0.05114 -0.03023 0.79639 D22 -0.17454 0.00065 -0.00641 0.07083 0.06441 -0.11013 D23 1.92562 0.00052 -0.00511 0.07039 0.06527 1.99088 D24 -2.32086 0.00112 -0.00837 0.07706 0.06867 -2.25219 Item Value Threshold Converged? Maximum Force 0.001226 0.000450 NO RMS Force 0.000562 0.000300 NO Maximum Displacement 0.247904 0.001800 NO RMS Displacement 0.071858 0.001200 NO Predicted change in Energy=-3.553864D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.021654 0.087021 0.003866 2 6 0 0.007653 -0.066424 1.506133 3 6 0 1.385027 -0.049227 2.192893 4 6 0 1.798776 -1.520797 2.387085 5 6 0 1.313129 -2.178397 3.658296 6 1 0 1.474483 -3.256696 3.612355 7 1 0 1.861536 -1.762790 4.515425 8 1 0 0.253341 -1.943559 3.814349 9 8 0 2.393560 -2.114034 1.509534 10 1 0 2.137565 0.435189 1.566849 11 1 0 1.277657 0.459028 3.154583 12 8 0 -1.006610 -0.222192 2.157590 13 1 0 -0.964618 -0.128817 -0.408813 14 1 0 0.329552 1.105927 -0.265825 15 1 0 0.779188 -0.588731 -0.418210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510148 0.000000 3 C 2.582477 1.539186 0.000000 4 C 3.379788 2.469696 1.540914 0.000000 5 C 4.489419 3.285803 2.585719 1.511380 0.000000 6 H 5.129556 4.094581 3.508665 2.149371 1.091271 7 H 5.211634 3.920507 2.925323 2.142972 1.099158 8 H 4.323969 2.985273 2.738307 2.145735 1.096656 9 O 3.568980 3.144085 2.397405 1.214823 2.405962 10 H 2.653529 2.189024 1.092202 2.147893 3.447416 11 H 3.412177 2.146252 1.093023 2.186395 2.685330 12 O 2.406547 1.215479 2.398143 3.099876 3.385269 13 H 1.090699 2.148540 3.506571 4.170252 5.092179 14 H 1.098046 2.148921 2.914396 4.012010 5.210848 15 H 1.099385 2.138029 2.734221 3.126977 4.407951 6 7 8 9 10 6 H 0.000000 7 H 1.788043 0.000000 8 H 1.804527 1.763655 0.000000 9 O 2.563637 3.072752 3.149885 0.000000 10 H 4.272445 3.688008 3.776241 2.562686 0.000000 11 H 3.748986 2.670071 2.693870 3.251473 1.805799 12 O 4.180954 4.019837 2.701005 3.944643 3.266032 13 H 5.648242 5.908057 4.755187 4.347241 3.720872 14 H 5.948414 5.782462 5.094408 4.216655 2.660356 15 H 4.883331 5.185619 4.475112 2.940909 2.614204 11 12 13 14 15 11 H 0.000000 12 O 2.583783 0.000000 13 H 4.251018 2.568444 0.000000 14 H 3.607849 3.069555 1.794413 0.000000 15 H 3.756478 3.155657 1.803460 1.759904 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 2.120758 -0.810266 -0.275047 2 6 0 1.180373 0.311972 0.094825 3 6 0 0.009786 -0.073101 1.017072 4 6 0 -1.203650 -0.332821 0.103543 5 6 0 -2.038659 0.878817 -0.241366 6 1 0 -2.739105 0.640144 -1.043416 7 1 0 -2.597692 1.200780 0.648561 8 1 0 -1.383029 1.711302 -0.523803 9 8 0 -1.391808 -1.434894 -0.371669 10 1 0 0.221612 -0.991281 1.569321 11 1 0 -0.179107 0.765176 1.692580 12 8 0 1.297175 1.450631 -0.314078 13 1 0 2.794062 -0.493806 -1.072630 14 1 0 2.697962 -1.121091 0.605821 15 1 0 1.530722 -1.684722 -0.584613 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1227451 1.9557474 1.5461866 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 295.8416545044 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 121 RedAO= T EigKep= 3.36D-03 NBF= 121 NBsUse= 121 1.00D-06 EigRej= -1.00D+00 NBFU= 121 Initial guess from the checkpoint file: "/scratch/webmo-13362/442362/Gau-12627.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999958 -0.002154 -0.000837 -0.008908 Ang= -1.05 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=28192495. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -345.794387524 A.U. after 11 cycles NFock= 11 Conv=0.99D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002914692 -0.003025918 -0.000550038 2 6 0.000789425 0.004244064 0.001590090 3 6 0.000096114 -0.003494452 0.000545948 4 6 -0.004779930 0.000161920 -0.002226631 5 6 0.002320452 0.001565763 0.001651273 6 1 -0.000289510 -0.000247869 0.000094146 7 1 -0.000577234 -0.000645281 -0.000025938 8 1 0.000139799 -0.000562034 -0.000334336 9 8 0.002058680 0.000277857 0.000399129 10 1 -0.000225882 0.001128898 0.000339649 11 1 0.000797660 0.000461114 0.000017345 12 8 0.000023449 -0.000867480 -0.000675708 13 1 -0.000337069 0.000553119 -0.000811530 14 1 -0.001008946 0.000116107 0.000398857 15 1 -0.001921699 0.000334191 -0.000412254 ------------------------------------------------------------------- Cartesian Forces: Max 0.004779930 RMS 0.001531884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001596443 RMS 0.000697065 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 5 6 DE= 6.28D-05 DEPred=-3.55D-04 R=-1.77D-01 Trust test=-1.77D-01 RLast= 3.99D-01 DXMaxT set to 2.12D-01 ITU= -1 0 1 -1 1 0 Eigenvalues --- 0.00242 0.00466 0.00476 0.00504 0.02478 Eigenvalues --- 0.02956 0.05663 0.06256 0.06999 0.07210 Eigenvalues --- 0.07331 0.07497 0.08919 0.12826 0.15685 Eigenvalues --- 0.15992 0.16009 0.16083 0.16416 0.16538 Eigenvalues --- 0.21394 0.24516 0.24957 0.24980 0.26202 Eigenvalues --- 0.29696 0.30117 0.30414 0.30748 0.31941 Eigenvalues --- 0.32060 0.32066 0.32100 0.32124 0.32155 Eigenvalues --- 0.32280 0.33589 1.00098 1.00937 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-5.94852819D-04. EnCoef did 2 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.43228 0.26760 0.30012 Iteration 1 RMS(Cart)= 0.07356578 RMS(Int)= 0.00389206 Iteration 2 RMS(Cart)= 0.00421313 RMS(Int)= 0.00005473 Iteration 3 RMS(Cart)= 0.00001112 RMS(Int)= 0.00005404 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005404 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85377 0.00116 0.00386 0.00083 0.00469 2.85846 R2 2.06112 0.00050 0.00028 0.00140 0.00169 2.06281 R3 2.07501 -0.00027 -0.00341 0.00163 -0.00178 2.07323 R4 2.07754 -0.00137 -0.00135 -0.00153 -0.00288 2.07465 R5 2.90864 -0.00022 -0.00117 -0.00147 -0.00264 2.90600 R6 2.29692 -0.00027 0.00014 -0.00002 0.00012 2.29704 R7 2.91191 -0.00088 -0.00170 -0.00250 -0.00420 2.90770 R8 2.06396 0.00015 -0.00064 0.00159 0.00095 2.06491 R9 2.06551 0.00015 -0.00056 0.00152 0.00096 2.06647 R10 2.85609 0.00060 0.00240 0.00005 0.00245 2.85854 R11 2.29568 0.00058 0.00004 0.00012 0.00017 2.29585 R12 2.06220 0.00020 -0.00035 0.00127 0.00092 2.06312 R13 2.07711 -0.00055 -0.00145 -0.00039 -0.00184 2.07527 R14 2.07238 -0.00030 -0.00134 0.00084 -0.00049 2.07189 A1 1.92612 0.00058 -0.00202 0.00050 -0.00145 1.92467 A2 1.91900 -0.00085 0.01133 -0.00505 0.00630 1.92530 A3 1.90271 0.00160 -0.00354 0.00907 0.00555 1.90825 A4 1.92224 -0.00076 0.00458 -0.00948 -0.00484 1.91740 A5 1.93498 -0.00103 -0.01015 -0.00067 -0.01076 1.92422 A6 1.85757 0.00045 -0.00033 0.00590 0.00553 1.86310 A7 2.02019 0.00115 0.00641 -0.00012 0.00639 2.02658 A8 2.15787 -0.00118 -0.00664 -0.00110 -0.00765 2.15022 A9 2.10485 0.00001 -0.00090 0.00121 0.00040 2.10524 A10 1.86068 0.00131 0.01305 0.00309 0.01612 1.87680 A11 1.94527 -0.00067 -0.00400 0.00042 -0.00357 1.94170 A12 1.88584 0.00004 -0.00184 0.00314 0.00125 1.88710 A13 1.88682 0.00009 0.00140 0.00015 0.00155 1.88837 A14 1.93860 -0.00020 -0.00654 0.00306 -0.00352 1.93508 A15 1.94525 -0.00050 -0.00166 -0.00927 -0.01092 1.93433 A16 2.02110 0.00070 0.00088 0.00103 0.00211 2.02321 A17 2.10225 -0.00034 0.00225 0.00019 0.00264 2.10489 A18 2.15607 -0.00025 -0.00123 -0.00099 -0.00202 2.15405 A19 1.92517 0.00004 -0.00064 -0.00023 -0.00087 1.92430 A20 1.90821 0.00114 0.00095 0.00324 0.00418 1.91240 A21 1.91457 -0.00024 0.00300 0.00080 0.00379 1.91836 A22 1.90994 -0.00038 -0.00109 -0.00072 -0.00181 1.90812 A23 1.93957 -0.00044 -0.00012 -0.00633 -0.00645 1.93313 A24 1.86526 -0.00010 -0.00214 0.00350 0.00134 1.86660 D1 2.95061 0.00028 0.09250 -0.00147 0.09102 3.04163 D2 -0.16588 0.00099 0.11817 -0.00113 0.11703 -0.04884 D3 -1.20867 -0.00085 0.10455 -0.01635 0.08815 -1.12052 D4 1.95803 -0.00014 0.13022 -0.01601 0.11417 2.07220 D5 0.82151 0.00014 0.10853 -0.00687 0.10170 0.92322 D6 -2.29497 0.00085 0.13420 -0.00653 0.12772 -2.16725 D7 -1.68194 0.00067 0.05389 0.02350 0.07740 -1.60454 D8 0.37328 0.00120 0.06128 0.02577 0.08706 0.46035 D9 2.51622 0.00017 0.05546 0.01657 0.07202 2.58824 D10 1.43536 -0.00004 0.02883 0.02314 0.05198 1.48734 D11 -2.79260 0.00049 0.03622 0.02541 0.06164 -2.73096 D12 -0.64966 -0.00053 0.03040 0.01621 0.04660 -0.60306 D13 -1.52264 -0.00080 0.00270 0.00311 0.00578 -1.51685 D14 1.52903 0.00051 0.04276 0.00579 0.04853 1.57756 D15 2.66716 -0.00078 -0.00064 0.00083 0.00020 2.66735 D16 -0.56436 0.00052 0.03942 0.00351 0.04294 -0.52142 D17 0.52781 -0.00009 0.00460 0.01033 0.01495 0.54276 D18 -2.70370 0.00122 0.04466 0.01301 0.05769 -2.64601 D19 2.93845 0.00045 0.00815 0.00897 0.01712 2.95558 D20 -1.24372 0.00073 0.00701 0.00999 0.01699 -1.22672 D21 0.79639 0.00113 0.00671 0.01654 0.02326 0.81965 D22 -0.11013 -0.00090 -0.03336 0.00613 -0.02723 -0.13736 D23 1.99088 -0.00062 -0.03450 0.00714 -0.02736 1.96352 D24 -2.25219 -0.00022 -0.03480 0.01370 -0.02109 -2.27328 Item Value Threshold Converged? Maximum Force 0.001596 0.000450 NO RMS Force 0.000697 0.000300 NO Maximum Displacement 0.264123 0.001800 NO RMS Displacement 0.073708 0.001200 NO Predicted change in Energy=-3.223240D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.018820 0.057828 0.007794 2 6 0 0.001184 -0.029057 1.517824 3 6 0 1.373444 -0.029668 2.211864 4 6 0 1.806467 -1.496400 2.381432 5 6 0 1.317567 -2.189636 3.633864 6 1 0 1.512902 -3.262050 3.573010 7 1 0 1.834704 -1.775111 4.509509 8 1 0 0.247362 -1.996882 3.773823 9 8 0 2.458249 -2.052369 1.519985 10 1 0 2.124970 0.479875 1.603935 11 1 0 1.263188 0.458883 3.183960 12 8 0 -1.020430 -0.147312 2.165794 13 1 0 -0.992225 -0.050663 -0.389180 14 1 0 0.444502 1.016561 -0.313558 15 1 0 0.671190 -0.728499 -0.393947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512631 0.000000 3 C 2.588549 1.537788 0.000000 4 C 3.353426 2.481524 1.538689 0.000000 5 C 4.459397 3.298270 2.586632 1.512675 0.000000 6 H 5.095551 4.118413 3.510052 2.150246 1.091756 7 H 5.188693 3.919270 2.922071 2.146436 1.098187 8 H 4.296166 3.003743 2.752764 2.149429 1.096394 9 O 3.562368 3.182918 2.397252 1.214913 2.405926 10 H 2.676127 2.185611 1.092704 2.147466 3.449463 11 H 3.434724 2.146334 1.093531 2.182278 2.687010 12 O 2.403973 1.215542 2.397206 3.139726 3.434027 13 H 1.091591 2.150347 3.516001 4.195131 5.108348 14 H 1.097106 2.154950 2.887090 3.928472 5.159853 15 H 1.097858 2.143128 2.787791 3.095360 4.333126 6 7 8 9 10 6 H 0.000000 7 H 1.786498 0.000000 8 H 1.800713 1.763539 0.000000 9 O 2.563576 3.066420 3.157671 0.000000 10 H 4.272457 3.689386 3.790534 2.555461 0.000000 11 H 3.749542 2.659782 2.722246 3.240891 1.799886 12 O 4.254365 4.036646 2.759341 4.018397 3.256162 13 H 5.682220 5.912901 4.759721 4.422387 3.737764 14 H 5.878215 5.743524 5.081967 4.103095 2.605530 15 H 4.781643 5.147138 4.377069 2.934169 2.750486 11 12 13 14 15 11 H 0.000000 12 O 2.572750 0.000000 13 H 4.256037 2.556957 0.000000 14 H 3.635091 3.106093 1.791332 0.000000 15 H 3.815987 3.122760 1.796228 1.761558 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 2.075259 -0.862344 -0.309029 2 6 0 1.199206 0.297741 0.109045 3 6 0 0.003751 -0.048007 1.012447 4 6 0 -1.206920 -0.309238 0.099430 5 6 0 -2.017801 0.907581 -0.287880 6 1 0 -2.729047 0.652620 -1.075950 7 1 0 -2.564636 1.279561 0.588828 8 1 0 -1.349540 1.713538 -0.613368 9 8 0 -1.441868 -1.428279 -0.311129 10 1 0 0.194989 -0.953730 1.593047 11 1 0 -0.182170 0.804439 1.671672 12 8 0 1.375122 1.437179 -0.276025 13 1 0 2.828812 -0.528568 -1.024794 14 1 0 2.564187 -1.305546 0.567421 15 1 0 1.450404 -1.647912 -0.753700 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1047277 1.9442603 1.5329118 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 295.3734171651 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 121 RedAO= T EigKep= 3.58D-03 NBF= 121 NBsUse= 121 1.00D-06 EigRej= -1.00D+00 NBFU= 121 Initial guess from the checkpoint file: "/scratch/webmo-13362/442362/Gau-12627.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999918 0.003895 0.000972 0.012170 Ang= 1.47 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=28192495. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -345.794679267 A.U. after 12 cycles NFock= 12 Conv=0.31D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000438406 -0.000989789 -0.000057631 2 6 -0.000151096 0.000783949 0.000187139 3 6 -0.000122836 -0.000782089 -0.000017188 4 6 -0.000456886 0.000326450 -0.000183675 5 6 0.000479596 0.000194774 0.000214195 6 1 -0.000071531 0.000021252 -0.000023614 7 1 -0.000202158 -0.000079847 -0.000029249 8 1 0.000013939 -0.000066145 -0.000015216 9 8 0.000149547 -0.000152229 -0.000055137 10 1 -0.000059413 0.000144437 -0.000018203 11 1 0.000051080 -0.000018898 -0.000064666 12 8 0.000110386 0.000013457 -0.000053638 13 1 -0.000015608 0.000118804 0.000033731 14 1 -0.000187306 0.000161717 0.000097339 15 1 0.000023880 0.000324156 -0.000014187 ------------------------------------------------------------------- Cartesian Forces: Max 0.000989789 RMS 0.000278262 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000379407 RMS 0.000137088 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 4 5 6 7 DE= -2.92D-04 DEPred=-3.22D-04 R= 9.05D-01 TightC=F SS= 1.41D+00 RLast= 3.30D-01 DXNew= 3.5676D-01 9.8878D-01 Trust test= 9.05D-01 RLast= 3.30D-01 DXMaxT set to 3.57D-01 ITU= 1 -1 0 1 -1 1 0 Eigenvalues --- 0.00257 0.00450 0.00489 0.00511 0.02593 Eigenvalues --- 0.02952 0.05453 0.05883 0.06612 0.07164 Eigenvalues --- 0.07350 0.07444 0.09073 0.12992 0.15695 Eigenvalues --- 0.15854 0.16016 0.16082 0.16247 0.16498 Eigenvalues --- 0.21396 0.24637 0.24889 0.25010 0.26257 Eigenvalues --- 0.29422 0.30120 0.30422 0.30774 0.31910 Eigenvalues --- 0.32057 0.32068 0.32110 0.32124 0.32156 Eigenvalues --- 0.32279 0.33788 1.00092 1.00908 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 RFO step: Lambda=-4.95401030D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.98251 -0.24929 -0.10737 -0.62584 Iteration 1 RMS(Cart)= 0.03364829 RMS(Int)= 0.00099818 Iteration 2 RMS(Cart)= 0.00103799 RMS(Int)= 0.00004563 Iteration 3 RMS(Cart)= 0.00000091 RMS(Int)= 0.00004562 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85846 -0.00008 -0.00141 0.00034 -0.00107 2.85738 R2 2.06281 -0.00001 0.00107 -0.00092 0.00015 2.06295 R3 2.07323 0.00004 0.00327 -0.00181 0.00146 2.07469 R4 2.07465 -0.00021 -0.00060 -0.00113 -0.00173 2.07292 R5 2.90600 -0.00028 -0.00033 -0.00066 -0.00099 2.90501 R6 2.29704 -0.00012 -0.00016 -0.00010 -0.00026 2.29678 R7 2.90770 -0.00027 -0.00097 -0.00030 -0.00127 2.90643 R8 2.06491 0.00004 0.00162 -0.00124 0.00038 2.06529 R9 2.06647 -0.00007 0.00152 -0.00176 -0.00024 2.06623 R10 2.85854 0.00002 -0.00123 0.00069 -0.00054 2.85800 R11 2.29585 0.00019 0.00009 0.00026 0.00035 2.29620 R12 2.06312 -0.00003 0.00126 -0.00122 0.00005 2.06317 R13 2.07527 -0.00015 0.00054 -0.00136 -0.00081 2.07446 R14 2.07189 -0.00003 0.00140 -0.00128 0.00012 2.07200 A1 1.92467 -0.00004 0.00195 -0.00081 0.00101 1.92567 A2 1.92530 -0.00026 -0.01143 0.00205 -0.00943 1.91587 A3 1.90825 0.00027 0.00995 -0.00287 0.00703 1.91528 A4 1.91740 -0.00006 -0.01049 0.00381 -0.00681 1.91059 A5 1.92422 0.00008 0.00544 0.00118 0.00649 1.93071 A6 1.86310 0.00001 0.00507 -0.00344 0.00166 1.86476 A7 2.02658 -0.00038 -0.00371 -0.00070 -0.00446 2.02212 A8 2.15022 0.00021 0.00272 0.00072 0.00339 2.15361 A9 2.10524 0.00017 0.00113 -0.00004 0.00104 2.10628 A10 1.87680 0.00024 -0.00528 0.00323 -0.00205 1.87474 A11 1.94170 -0.00020 0.00226 -0.00399 -0.00176 1.93994 A12 1.88710 0.00001 0.00369 -0.00062 0.00308 1.89018 A13 1.88837 0.00004 -0.00045 0.00092 0.00045 1.88882 A14 1.93508 -0.00007 0.00633 -0.00405 0.00229 1.93737 A15 1.93433 -0.00001 -0.00637 0.00438 -0.00201 1.93233 A16 2.02321 -0.00001 0.00104 -0.00034 0.00058 2.02380 A17 2.10489 0.00012 -0.00109 0.00056 -0.00065 2.10424 A18 2.15405 -0.00010 0.00048 -0.00030 0.00006 2.15411 A19 1.92430 -0.00003 0.00025 -0.00010 0.00015 1.92445 A20 1.91240 0.00023 0.00252 0.00041 0.00292 1.91532 A21 1.91836 -0.00003 -0.00162 -0.00016 -0.00178 1.91657 A22 1.90812 -0.00002 0.00009 0.00116 0.00124 1.90936 A23 1.93313 -0.00006 -0.00493 0.00246 -0.00248 1.93064 A24 1.86660 -0.00009 0.00389 -0.00386 0.00003 1.86663 D1 3.04163 -0.00001 -0.06484 -0.00486 -0.06969 2.97194 D2 -0.04884 0.00013 -0.06473 -0.00427 -0.06900 -0.11784 D3 -1.12052 -0.00028 -0.08449 0.00073 -0.08369 -1.20421 D4 2.07220 -0.00014 -0.08438 0.00133 -0.08300 1.98920 D5 0.92322 -0.00026 -0.07902 -0.00396 -0.08303 0.84018 D6 -2.16725 -0.00012 -0.07891 -0.00336 -0.08235 -2.24960 D7 -1.60454 0.00008 -0.00381 0.00842 0.00462 -1.59992 D8 0.46035 0.00016 -0.00633 0.00924 0.00292 0.46327 D9 2.58824 0.00003 -0.01042 0.01177 0.00135 2.58959 D10 1.48734 -0.00005 -0.00383 0.00787 0.00404 1.49138 D11 -2.73096 0.00003 -0.00634 0.00869 0.00234 -2.72862 D12 -0.60306 -0.00011 -0.01044 0.01122 0.00077 -0.60230 D13 -1.51685 -0.00015 -0.01094 -0.01080 -0.02172 -1.53857 D14 1.57756 -0.00006 -0.00939 -0.01249 -0.02184 1.55572 D15 2.66735 -0.00007 -0.01031 -0.00838 -0.01871 2.64864 D16 -0.52142 0.00002 -0.00876 -0.01007 -0.01884 -0.54026 D17 0.54276 -0.00003 -0.00605 -0.01188 -0.01795 0.52481 D18 -2.64601 0.00006 -0.00450 -0.01357 -0.01807 -2.66409 D19 2.95558 0.00000 0.01536 -0.00194 0.01342 2.96899 D20 -1.22672 0.00011 0.01723 -0.00031 0.01691 -1.20982 D21 0.81965 0.00012 0.02248 -0.00485 0.01762 0.83727 D22 -0.13736 -0.00010 0.01378 -0.00022 0.01357 -0.12379 D23 1.96352 0.00000 0.01564 0.00141 0.01706 1.98058 D24 -2.27328 0.00002 0.02089 -0.00313 0.01777 -2.25551 Item Value Threshold Converged? Maximum Force 0.000379 0.000450 YES RMS Force 0.000137 0.000300 YES Maximum Displacement 0.120074 0.001800 NO RMS Displacement 0.033601 0.001200 NO Predicted change in Energy=-1.414943D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.026358 0.059425 0.006674 2 6 0 0.001390 -0.022737 1.516296 3 6 0 1.373258 -0.036261 2.209819 4 6 0 1.790420 -1.507236 2.376269 5 6 0 1.319450 -2.189772 3.641044 6 1 0 1.512103 -3.262998 3.585756 7 1 0 1.845963 -1.768990 4.507529 8 1 0 0.250706 -1.996611 3.791683 9 8 0 2.416626 -2.074496 1.503033 10 1 0 2.128345 0.466199 1.600049 11 1 0 1.271557 0.454609 3.181535 12 8 0 -1.021841 -0.128335 2.163638 13 1 0 -0.973015 -0.109227 -0.398975 14 1 0 0.385842 1.048690 -0.305513 15 1 0 0.734731 -0.676762 -0.392728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512063 0.000000 3 C 2.584017 1.537263 0.000000 4 C 3.343849 2.478693 1.538018 0.000000 5 C 4.465380 3.308757 2.586293 1.512389 0.000000 6 H 5.104484 4.130884 3.510600 2.150120 1.091781 7 H 5.187655 3.924196 2.916380 2.147991 1.097757 8 H 4.313225 3.022535 2.757787 2.147930 1.096457 9 O 3.536396 3.169109 2.396365 1.215096 2.405862 10 H 2.668831 2.184035 1.092905 2.147361 3.445889 11 H 3.433138 2.148070 1.093402 2.183234 2.684435 12 O 2.405507 1.215402 2.397313 3.139330 3.451651 13 H 1.091669 2.150630 3.509434 4.158484 5.089775 14 H 1.097878 2.148197 2.911873 3.962015 5.189853 15 H 1.096944 2.147071 2.755215 3.077583 4.347690 6 7 8 9 10 6 H 0.000000 7 H 1.786949 0.000000 8 H 1.799240 1.763262 0.000000 9 O 2.562896 3.073432 3.152015 0.000000 10 H 4.269625 3.678213 3.793972 2.558837 0.000000 11 H 3.747246 2.651904 2.724499 3.244214 1.798699 12 O 4.274272 4.050910 2.785743 4.005870 3.254961 13 H 5.656869 5.897053 4.756188 4.355409 3.734387 14 H 5.916173 5.765124 5.106774 4.141161 2.647033 15 H 4.808457 5.142015 4.414247 2.894191 2.686947 11 12 13 14 15 11 H 0.000000 12 O 2.575968 0.000000 13 H 4.263340 2.563149 0.000000 14 H 3.646496 3.076307 1.787736 0.000000 15 H 3.787287 3.149813 1.799592 1.762531 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 2.071119 -0.862399 -0.298566 2 6 0 1.198201 0.304284 0.105413 3 6 0 0.003860 -0.034307 1.012101 4 6 0 -1.202861 -0.311172 0.099593 5 6 0 -2.034685 0.893078 -0.281423 6 1 0 -2.751684 0.626242 -1.060330 7 1 0 -2.574514 1.264489 0.599320 8 1 0 -1.380076 1.704568 -0.620820 9 8 0 -1.418992 -1.432414 -0.315812 10 1 0 0.199245 -0.933077 1.602421 11 1 0 -0.186178 0.822767 1.663898 12 8 0 1.373397 1.439686 -0.291288 13 1 0 2.780186 -0.556336 -1.070116 14 1 0 2.620256 -1.235604 0.575793 15 1 0 1.443728 -1.688141 -0.656079 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1071863 1.9472074 1.5351364 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 295.4748786561 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 2 integral format. Two-electron integral symmetry is turned on. 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-13362/442362/Gau-12627.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999988 0.004163 -0.000736 -0.002579 Ang= 0.57 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=28192495. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -345.794705377 A.U. after 11 cycles NFock= 11 Conv=0.55D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000022199 0.000096902 -0.000232310 2 6 0.000132509 -0.000138119 0.000315370 3 6 0.000053877 -0.000050692 0.000230615 4 6 0.000014144 0.000296156 -0.000180293 5 6 0.000146916 -0.000180968 0.000003451 6 1 0.000007160 0.000040446 -0.000032456 7 1 -0.000062772 0.000050919 0.000050135 8 1 -0.000061556 0.000059932 0.000029352 9 8 0.000074236 -0.000146850 0.000022943 10 1 -0.000044807 0.000053932 -0.000027953 11 1 -0.000086614 -0.000149449 0.000038510 12 8 0.000008295 0.000188556 -0.000162825 13 1 0.000005996 -0.000020074 -0.000021974 14 1 -0.000032421 -0.000041848 -0.000018521 15 1 -0.000177161 -0.000058844 -0.000014045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000315370 RMS 0.000117308 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000330794 RMS 0.000104272 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 5 6 7 8 DE= -2.61D-05 DEPred=-1.41D-05 R= 1.85D+00 TightC=F SS= 1.41D+00 RLast= 2.04D-01 DXNew= 6.0000D-01 6.1063D-01 Trust test= 1.85D+00 RLast= 2.04D-01 DXMaxT set to 6.00D-01 ITU= 1 1 -1 0 1 -1 1 0 Eigenvalues --- 0.00176 0.00431 0.00490 0.00510 0.02760 Eigenvalues --- 0.02954 0.05518 0.06320 0.06646 0.07155 Eigenvalues --- 0.07360 0.07497 0.09061 0.12939 0.15702 Eigenvalues --- 0.15936 0.16018 0.16213 0.16239 0.16559 Eigenvalues --- 0.21112 0.24688 0.24990 0.25041 0.26114 Eigenvalues --- 0.29430 0.30123 0.30430 0.30830 0.31959 Eigenvalues --- 0.32058 0.32070 0.32111 0.32129 0.32168 Eigenvalues --- 0.32305 0.33732 1.00057 1.00880 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 RFO step: Lambda=-2.13777827D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.67799 -0.67493 -0.19206 -0.17292 0.36191 Iteration 1 RMS(Cart)= 0.02576248 RMS(Int)= 0.00035265 Iteration 2 RMS(Cart)= 0.00040743 RMS(Int)= 0.00003519 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00003519 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85738 0.00028 0.00172 -0.00026 0.00146 2.85885 R2 2.06295 0.00001 0.00044 -0.00031 0.00012 2.06308 R3 2.07469 -0.00004 -0.00082 0.00049 -0.00033 2.07436 R4 2.07292 -0.00007 -0.00217 0.00190 -0.00027 2.07266 R5 2.90501 0.00010 -0.00190 0.00151 -0.00039 2.90462 R6 2.29678 -0.00011 -0.00002 -0.00014 -0.00016 2.29662 R7 2.90643 -0.00009 -0.00250 0.00133 -0.00117 2.90526 R8 2.06529 0.00001 0.00020 0.00009 0.00029 2.06558 R9 2.06623 -0.00002 -0.00019 0.00022 0.00003 2.06626 R10 2.85800 0.00005 0.00103 -0.00062 0.00041 2.85841 R11 2.29620 0.00009 0.00027 -0.00012 0.00015 2.29635 R12 2.06317 -0.00004 0.00001 -0.00008 -0.00006 2.06310 R13 2.07446 0.00003 -0.00156 0.00157 0.00001 2.07447 R14 2.07200 0.00007 -0.00054 0.00097 0.00043 2.07243 A1 1.92567 -0.00002 -0.00085 -0.00054 -0.00133 1.92434 A2 1.91587 0.00007 0.00067 0.00163 0.00232 1.91818 A3 1.91528 0.00004 0.00368 -0.00316 0.00054 1.91582 A4 1.91059 -0.00002 -0.00331 0.00318 -0.00008 1.91052 A5 1.93071 -0.00009 -0.00219 -0.00025 -0.00239 1.92832 A6 1.86476 0.00004 0.00190 -0.00082 0.00104 1.86580 A7 2.02212 0.00033 0.00100 0.00100 0.00195 2.02407 A8 2.15361 -0.00033 -0.00176 -0.00059 -0.00240 2.15121 A9 2.10628 0.00000 0.00088 -0.00032 0.00051 2.10680 A10 1.87474 0.00029 0.00768 -0.00332 0.00434 1.87909 A11 1.93994 -0.00010 -0.00320 0.00186 -0.00133 1.93861 A12 1.89018 -0.00011 0.00139 -0.00265 -0.00129 1.88889 A13 1.88882 -0.00008 0.00096 -0.00118 -0.00021 1.88861 A14 1.93737 -0.00008 -0.00212 0.00091 -0.00124 1.93613 A15 1.93233 0.00009 -0.00438 0.00420 -0.00017 1.93216 A16 2.02380 -0.00005 0.00058 -0.00104 -0.00058 2.02321 A17 2.10424 0.00018 0.00118 0.00096 0.00201 2.10624 A18 2.15411 -0.00013 -0.00133 0.00010 -0.00136 2.15276 A19 1.92445 -0.00004 -0.00043 -0.00001 -0.00044 1.92401 A20 1.91532 0.00005 0.00271 -0.00182 0.00089 1.91620 A21 1.91657 -0.00003 0.00141 -0.00102 0.00039 1.91696 A22 1.90936 0.00003 -0.00004 0.00050 0.00046 1.90982 A23 1.93064 0.00004 -0.00312 0.00271 -0.00041 1.93023 A24 1.86663 -0.00006 -0.00048 -0.00040 -0.00088 1.86574 D1 2.97194 0.00004 0.02210 -0.00223 0.01987 2.99181 D2 -0.11784 -0.00002 0.02272 -0.00422 0.01849 -0.09935 D3 -1.20421 0.00004 0.01801 0.00244 0.02042 -1.18379 D4 1.98920 -0.00002 0.01863 0.00045 0.01904 2.00824 D5 0.84018 0.00015 0.02279 0.00054 0.02337 0.86356 D6 -2.24960 0.00008 0.02341 -0.00145 0.02199 -2.22761 D7 -1.59992 0.00007 0.03259 0.00143 0.03404 -1.56588 D8 0.46327 0.00009 0.03663 -0.00097 0.03567 0.49894 D9 2.58959 0.00007 0.03011 0.00368 0.03378 2.62337 D10 1.49138 0.00012 0.03192 0.00336 0.03529 1.52666 D11 -2.72862 0.00014 0.03596 0.00096 0.03692 -2.69170 D12 -0.60230 0.00012 0.02944 0.00561 0.03503 -0.56727 D13 -1.53857 0.00000 0.00064 0.00137 0.00199 -1.53658 D14 1.55572 0.00002 0.00160 0.00191 0.00350 1.55922 D15 2.64864 0.00000 -0.00044 0.00168 0.00124 2.64988 D16 -0.54026 0.00002 0.00052 0.00222 0.00275 -0.53751 D17 0.52481 -0.00000 0.00568 -0.00332 0.00236 0.52717 D18 -2.66409 0.00002 0.00664 -0.00278 0.00387 -2.66022 D19 2.96899 0.00001 0.00189 -0.00031 0.00158 2.97057 D20 -1.20982 0.00006 0.00330 -0.00086 0.00244 -1.20737 D21 0.83727 0.00000 0.00513 -0.00302 0.00212 0.83939 D22 -0.12379 -0.00002 0.00081 -0.00089 -0.00008 -0.12387 D23 1.98058 0.00003 0.00223 -0.00144 0.00079 1.98137 D24 -2.25551 -0.00002 0.00406 -0.00360 0.00046 -2.25505 Item Value Threshold Converged? Maximum Force 0.000331 0.000450 YES RMS Force 0.000104 0.000300 YES Maximum Displacement 0.089930 0.001800 NO RMS Displacement 0.025783 0.001200 NO Predicted change in Energy=-7.318273D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.026839 0.044426 0.010121 2 6 0 0.000044 -0.008537 1.521793 3 6 0 1.369740 -0.027242 2.219025 4 6 0 1.794768 -1.496672 2.373041 5 6 0 1.321227 -2.193792 3.629131 6 1 0 1.521965 -3.265012 3.565070 7 1 0 1.838576 -1.777030 4.503053 8 1 0 0.249953 -2.010132 3.775278 9 8 0 2.430089 -2.053173 1.499357 10 1 0 2.124353 0.485278 1.616812 11 1 0 1.262962 0.452929 3.195548 12 8 0 -1.026382 -0.086634 2.167822 13 1 0 -0.978410 -0.098644 -0.390991 14 1 0 0.418988 1.014085 -0.322949 15 1 0 0.707183 -0.724351 -0.376001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512837 0.000000 3 C 2.586074 1.537058 0.000000 4 C 3.329257 2.481976 1.537398 0.000000 5 C 4.447729 3.310852 2.585477 1.512607 0.000000 6 H 5.081875 4.134714 3.509724 2.149973 1.091748 7 H 5.175571 3.923733 2.915193 2.148831 1.097762 8 H 4.295044 3.024406 2.758205 2.148573 1.096685 9 O 3.520420 3.175871 2.397219 1.215175 2.405262 10 H 2.678689 2.183018 1.093059 2.146773 3.445555 11 H 3.441195 2.146944 1.093418 2.181806 2.682633 12 O 2.404605 1.215320 2.397404 3.160571 3.476609 13 H 1.091734 2.150403 3.511565 4.157508 5.083243 14 H 1.097705 2.150429 2.906876 3.932561 5.169473 15 H 1.096803 2.148036 2.767509 3.055578 4.310150 6 7 8 9 10 6 H 0.000000 7 H 1.787218 0.000000 8 H 1.799146 1.762872 0.000000 9 O 2.561330 3.073814 3.151930 0.000000 10 H 4.268871 3.678327 3.794656 2.559493 0.000000 11 H 3.745226 2.648324 2.725609 3.243423 1.798734 12 O 4.306793 4.064324 2.812968 4.032532 3.249280 13 H 5.650503 5.891015 4.745573 4.360214 3.741574 14 H 5.885910 5.752900 5.096070 4.095535 2.636396 15 H 4.759293 5.117945 4.369830 2.872480 2.728164 11 12 13 14 15 11 H 0.000000 12 O 2.566797 0.000000 13 H 4.265119 2.559291 0.000000 14 H 3.661559 3.082956 1.787601 0.000000 15 H 3.801426 3.143719 1.798043 1.762961 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 2.045840 -0.886659 -0.310679 2 6 0 1.202968 0.298106 0.107142 3 6 0 0.001164 -0.016600 1.012225 4 6 0 -1.205413 -0.301803 0.103146 5 6 0 -2.026412 0.901918 -0.303051 6 1 0 -2.745050 0.625189 -1.076933 7 1 0 -2.563214 1.297167 0.569131 8 1 0 -1.364658 1.700728 -0.659006 9 8 0 -1.432521 -1.428837 -0.290385 10 1 0 0.188825 -0.905695 1.619737 11 1 0 -0.185497 0.853438 1.647642 12 8 0 1.409462 1.431985 -0.278451 13 1 0 2.774376 -0.584769 -1.065650 14 1 0 2.571360 -1.297432 0.561130 15 1 0 1.399449 -1.683589 -0.698052 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0986568 1.9455045 1.5326805 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 295.3803510945 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 121 RedAO= T EigKep= 3.62D-03 NBF= 121 NBsUse= 121 1.00D-06 EigRej= -1.00D+00 NBFU= 121 Initial guess from the checkpoint file: "/scratch/webmo-13362/442362/Gau-12627.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999981 0.003539 0.000335 0.005120 Ang= 0.71 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=28192495. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -345.794718035 A.U. after 11 cycles NFock= 11 Conv=0.82D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000143960 0.000092923 -0.000059317 2 6 -0.000194306 -0.000041520 -0.000164521 3 6 0.000155505 0.000180293 0.000163996 4 6 0.000105851 -0.000031825 -0.000031833 5 6 -0.000042473 -0.000138710 0.000023316 6 1 0.000012119 0.000031690 0.000011642 7 1 -0.000022184 0.000022646 0.000003322 8 1 0.000036382 0.000028818 0.000041629 9 8 -0.000067675 -0.000013739 -0.000015233 10 1 -0.000042032 -0.000032337 -0.000080724 11 1 -0.000097212 -0.000098582 -0.000054461 12 8 0.000068267 0.000052490 0.000069564 13 1 0.000010123 -0.000037687 0.000078584 14 1 0.000067079 -0.000072155 0.000009189 15 1 0.000154515 0.000057695 0.000004847 ------------------------------------------------------------------- Cartesian Forces: Max 0.000194306 RMS 0.000083990 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000164690 RMS 0.000051674 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 4 5 6 7 8 9 DE= -1.27D-05 DEPred=-7.32D-06 R= 1.73D+00 TightC=F SS= 1.41D+00 RLast= 1.00D-01 DXNew= 1.0091D+00 3.0110D-01 Trust test= 1.73D+00 RLast= 1.00D-01 DXMaxT set to 6.00D-01 ITU= 1 1 1 -1 0 1 -1 1 0 Eigenvalues --- 0.00136 0.00329 0.00500 0.00540 0.02697 Eigenvalues --- 0.02922 0.05494 0.06533 0.06953 0.07202 Eigenvalues --- 0.07406 0.07738 0.09090 0.12984 0.15704 Eigenvalues --- 0.15962 0.16024 0.16183 0.16483 0.16603 Eigenvalues --- 0.20615 0.24722 0.24989 0.25143 0.26111 Eigenvalues --- 0.29754 0.30116 0.30524 0.30671 0.32003 Eigenvalues --- 0.32063 0.32072 0.32112 0.32147 0.32183 Eigenvalues --- 0.32408 0.33815 0.99983 1.00908 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 RFO step: Lambda=-5.76812694D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.06642 0.57447 -1.02803 0.06927 0.00446 RFO-DIIS coefs: 0.31341 Iteration 1 RMS(Cart)= 0.00695183 RMS(Int)= 0.00002594 Iteration 2 RMS(Cart)= 0.00002851 RMS(Int)= 0.00001862 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001862 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85885 -0.00003 0.00039 -0.00001 0.00038 2.85922 R2 2.06308 -0.00003 -0.00026 0.00020 -0.00006 2.06302 R3 2.07436 -0.00004 -0.00068 0.00059 -0.00009 2.07427 R4 2.07266 0.00005 -0.00107 0.00101 -0.00005 2.07260 R5 2.90462 0.00006 -0.00075 0.00102 0.00027 2.90489 R6 2.29662 -0.00002 -0.00009 -0.00002 -0.00010 2.29652 R7 2.90526 0.00011 -0.00080 0.00082 0.00002 2.90528 R8 2.06558 0.00000 -0.00038 0.00047 0.00009 2.06568 R9 2.06626 -0.00008 -0.00075 0.00048 -0.00027 2.06599 R10 2.85841 0.00010 0.00040 -0.00003 0.00037 2.85879 R11 2.29635 -0.00002 0.00020 -0.00014 0.00006 2.29641 R12 2.06310 -0.00003 -0.00047 0.00035 -0.00012 2.06298 R13 2.07447 0.00000 -0.00091 0.00092 0.00001 2.07448 R14 2.07243 -0.00003 -0.00055 0.00065 0.00011 2.07254 A1 1.92434 -0.00006 -0.00048 0.00003 -0.00039 1.92396 A2 1.91818 0.00001 -0.00016 -0.00014 -0.00028 1.91790 A3 1.91582 -0.00003 0.00046 0.00001 0.00049 1.91632 A4 1.91052 0.00008 -0.00004 0.00009 0.00011 1.91063 A5 1.92832 0.00009 0.00072 -0.00034 0.00044 1.92876 A6 1.86580 -0.00008 -0.00071 0.00036 -0.00037 1.86543 A7 2.02407 -0.00011 -0.00057 0.00062 0.00006 2.02412 A8 2.15121 0.00016 0.00025 -0.00019 0.00006 2.15127 A9 2.10680 -0.00005 0.00030 -0.00036 -0.00005 2.10675 A10 1.87909 0.00003 0.00264 -0.00185 0.00078 1.87987 A11 1.93861 -0.00008 -0.00244 0.00120 -0.00123 1.93738 A12 1.88889 -0.00002 0.00032 -0.00075 -0.00044 1.88845 A13 1.88861 0.00002 0.00056 -0.00060 -0.00003 1.88858 A14 1.93613 -0.00002 -0.00174 0.00164 -0.00011 1.93602 A15 1.93216 0.00008 0.00065 0.00035 0.00101 1.93317 A16 2.02321 0.00001 -0.00005 -0.00004 -0.00007 2.02314 A17 2.10624 -0.00000 0.00043 0.00002 0.00048 2.10672 A18 2.15276 -0.00001 -0.00049 0.00005 -0.00042 2.15234 A19 1.92401 0.00001 -0.00013 0.00021 0.00009 1.92410 A20 1.91620 -0.00002 0.00107 -0.00087 0.00019 1.91640 A21 1.91696 0.00003 -0.00001 0.00002 0.00001 1.91697 A22 1.90982 0.00000 0.00063 -0.00033 0.00030 1.91012 A23 1.93023 0.00001 0.00005 0.00006 0.00012 1.93035 A24 1.86574 -0.00004 -0.00164 0.00092 -0.00072 1.86502 D1 2.99181 -0.00004 -0.00555 0.00084 -0.00472 2.98709 D2 -0.09935 -0.00004 -0.00560 -0.00069 -0.00629 -0.10564 D3 -1.18379 0.00003 -0.00585 0.00088 -0.00501 -1.18880 D4 2.00824 0.00002 -0.00591 -0.00065 -0.00658 2.00165 D5 0.86356 -0.00008 -0.00661 0.00124 -0.00534 0.85822 D6 -2.22761 -0.00009 -0.00666 -0.00029 -0.00691 -2.23452 D7 -1.56588 -0.00002 0.01169 -0.00023 0.01146 -1.55442 D8 0.49894 -0.00003 0.01261 -0.00141 0.01120 0.51014 D9 2.62337 0.00000 0.01211 -0.00071 0.01139 2.63477 D10 1.52666 -0.00001 0.01173 0.00126 0.01299 1.53965 D11 -2.69170 -0.00002 0.01265 0.00008 0.01273 -2.67897 D12 -0.56727 0.00002 0.01215 0.00077 0.01293 -0.55434 D13 -1.53658 -0.00005 -0.00650 -0.00099 -0.00749 -1.54407 D14 1.55922 -0.00006 -0.00749 -0.00024 -0.00774 1.55148 D15 2.64988 0.00002 -0.00543 -0.00103 -0.00645 2.64343 D16 -0.53751 0.00001 -0.00642 -0.00028 -0.00670 -0.54421 D17 0.52717 -0.00007 -0.00553 -0.00209 -0.00761 0.51956 D18 -2.66022 -0.00008 -0.00652 -0.00134 -0.00786 -2.66808 D19 2.97057 0.00001 0.00110 0.00084 0.00195 2.97252 D20 -1.20737 0.00001 0.00249 0.00000 0.00250 -1.20488 D21 0.83939 -0.00003 0.00113 0.00061 0.00174 0.84113 D22 -0.12387 0.00002 0.00211 0.00007 0.00217 -0.12170 D23 1.98137 0.00002 0.00350 -0.00077 0.00272 1.98410 D24 -2.25505 -0.00003 0.00213 -0.00016 0.00196 -2.25308 Item Value Threshold Converged? Maximum Force 0.000165 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.030866 0.001800 NO RMS Displacement 0.006949 0.001200 NO Predicted change in Energy=-8.941222D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.028923 0.041112 0.009778 2 6 0 -0.001337 -0.003238 1.521861 3 6 0 1.366856 -0.025804 2.222236 4 6 0 1.791875 -1.495788 2.370996 5 6 0 1.323923 -2.195421 3.628022 6 1 0 1.525513 -3.266273 3.561637 7 1 0 1.843707 -1.779170 4.500748 8 1 0 0.253020 -2.012963 3.778750 9 8 0 2.422504 -2.051275 1.493230 10 1 0 2.122268 0.489193 1.623055 11 1 0 1.257600 0.449983 3.200467 12 8 0 -1.029529 -0.070300 2.166216 13 1 0 -0.975679 -0.103307 -0.392381 14 1 0 0.422493 1.008652 -0.327599 15 1 0 0.709755 -0.729902 -0.370906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513036 0.000000 3 C 2.586408 1.537200 0.000000 4 C 3.323464 2.482810 1.537409 0.000000 5 C 4.446436 3.316307 2.585598 1.512805 0.000000 6 H 5.078807 4.139971 3.509958 2.150160 1.091683 7 H 5.174522 3.928344 2.914326 2.149147 1.097766 8 H 4.298208 3.032696 2.759016 2.148794 1.096742 9 O 3.508268 3.173371 2.397577 1.215209 2.405202 10 H 2.680584 2.182298 1.093109 2.146794 3.444473 11 H 3.443446 2.146637 1.093274 2.181628 2.680553 12 O 2.404778 1.215266 2.397453 3.167692 3.491669 13 H 1.091703 2.150274 3.511367 4.151459 5.082199 14 H 1.097658 2.150361 2.909222 3.928083 5.169680 15 H 1.096775 2.148549 2.766211 3.045586 4.303066 6 7 8 9 10 6 H 0.000000 7 H 1.787359 0.000000 8 H 1.799212 1.762449 0.000000 9 O 2.561078 3.074770 3.151465 0.000000 10 H 4.268224 3.674804 3.794983 2.561440 0.000000 11 H 3.743365 2.646389 2.722076 3.244681 1.799282 12 O 4.323157 4.077470 2.831808 4.036547 3.246826 13 H 5.647528 5.890685 4.749192 4.347155 3.743035 14 H 5.883688 5.753671 5.101076 4.083946 2.638962 15 H 4.750109 5.110756 4.367436 2.855616 2.730800 11 12 13 14 15 11 H 0.000000 12 O 2.563461 0.000000 13 H 4.266407 2.559377 0.000000 14 H 3.668346 3.080847 1.787606 0.000000 15 H 3.800917 3.145977 1.798268 1.762658 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 2.038245 -0.893634 -0.310036 2 6 0 1.204344 0.298287 0.106147 3 6 0 0.000236 -0.005839 1.012025 4 6 0 -1.205359 -0.299770 0.104407 5 6 0 -2.030708 0.899242 -0.307600 6 1 0 -2.749736 0.615923 -1.078639 7 1 0 -2.566945 1.298516 0.563101 8 1 0 -1.371872 1.698034 -0.669138 9 8 0 -1.428789 -1.429307 -0.284125 10 1 0 0.186945 -0.888958 1.628570 11 1 0 -0.186570 0.871105 1.637580 12 8 0 1.420246 1.430184 -0.279945 13 1 0 2.765538 -0.599082 -1.069048 14 1 0 2.564668 -1.303649 0.561525 15 1 0 1.385764 -1.688626 -0.691049 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0977000 1.9445882 1.5318327 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 295.3459069491 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 121 RedAO= T EigKep= 3.63D-03 NBF= 121 NBsUse= 121 1.00D-06 EigRej= -1.00D+00 NBFU= 121 Initial guess from the checkpoint file: "/scratch/webmo-13362/442362/Gau-12627.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999997 0.002390 -0.000018 0.000634 Ang= 0.28 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=28192495. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -345.794719616 A.U. after 10 cycles NFock= 10 Conv=0.59D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000069487 -0.000012289 0.000047028 2 6 -0.000174313 0.000009800 -0.000203040 3 6 0.000086719 0.000060527 0.000074267 4 6 0.000039412 -0.000079729 0.000002316 5 6 -0.000038034 0.000004892 0.000011223 6 1 0.000000258 0.000000232 0.000012389 7 1 0.000013868 -0.000000048 -0.000010795 8 1 0.000025822 -0.000009906 -0.000000882 9 8 -0.000074023 0.000029353 -0.000002329 10 1 0.000002905 -0.000016810 -0.000026318 11 1 -0.000037823 -0.000002427 -0.000048688 12 8 0.000064360 -0.000010587 0.000070223 13 1 0.000001506 -0.000008766 0.000043576 14 1 0.000039026 -0.000010318 0.000013628 15 1 0.000119805 0.000046078 0.000017404 ------------------------------------------------------------------- Cartesian Forces: Max 0.000203040 RMS 0.000057200 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000181182 RMS 0.000045391 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 4 5 6 7 8 9 10 DE= -1.58D-06 DEPred=-8.94D-07 R= 1.77D+00 TightC=F SS= 1.41D+00 RLast= 3.81D-02 DXNew= 1.0091D+00 1.1416D-01 Trust test= 1.77D+00 RLast= 3.81D-02 DXMaxT set to 6.00D-01 ITU= 1 1 1 1 -1 0 1 -1 1 0 Eigenvalues --- 0.00117 0.00294 0.00503 0.00545 0.02669 Eigenvalues --- 0.02928 0.05483 0.06111 0.06630 0.07177 Eigenvalues --- 0.07347 0.07452 0.09040 0.13129 0.15809 Eigenvalues --- 0.15925 0.16027 0.16100 0.16263 0.16499 Eigenvalues --- 0.21228 0.24755 0.24877 0.25148 0.26127 Eigenvalues --- 0.29397 0.30095 0.30514 0.30896 0.31945 Eigenvalues --- 0.32015 0.32071 0.32082 0.32145 0.32176 Eigenvalues --- 0.32342 0.33916 0.99949 1.00963 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 RFO step: Lambda=-4.49110829D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.05651 -1.55402 0.53580 -0.00245 -0.03490 RFO-DIIS coefs: -0.02346 0.02253 Iteration 1 RMS(Cart)= 0.00743914 RMS(Int)= 0.00003321 Iteration 2 RMS(Cart)= 0.00003696 RMS(Int)= 0.00000497 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000497 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85922 -0.00012 -0.00011 -0.00034 -0.00045 2.85877 R2 2.06302 -0.00002 -0.00004 -0.00001 -0.00004 2.06297 R3 2.07427 0.00000 0.00001 0.00017 0.00017 2.07445 R4 2.07260 0.00004 -0.00014 0.00006 -0.00008 2.07253 R5 2.90489 0.00002 0.00027 0.00006 0.00033 2.90522 R6 2.29652 -0.00002 -0.00003 -0.00006 -0.00008 2.29644 R7 2.90528 0.00005 0.00031 -0.00022 0.00010 2.90538 R8 2.06568 0.00001 0.00002 0.00003 0.00005 2.06572 R9 2.06599 -0.00004 -0.00026 0.00007 -0.00019 2.06579 R10 2.85879 0.00001 0.00031 -0.00040 -0.00010 2.85869 R11 2.29641 -0.00005 0.00002 -0.00005 -0.00003 2.29638 R12 2.06298 -0.00000 -0.00006 0.00004 -0.00001 2.06297 R13 2.07448 -0.00000 -0.00014 0.00014 0.00000 2.07448 R14 2.07254 -0.00003 -0.00013 0.00009 -0.00003 2.07251 A1 1.92396 -0.00002 0.00017 0.00011 0.00028 1.92424 A2 1.91790 -0.00002 -0.00132 -0.00004 -0.00136 1.91654 A3 1.91632 -0.00004 0.00073 -0.00044 0.00030 1.91661 A4 1.91063 0.00004 -0.00031 0.00004 -0.00027 1.91036 A5 1.92876 0.00007 0.00125 0.00002 0.00128 1.93004 A6 1.86543 -0.00004 -0.00057 0.00031 -0.00027 1.86517 A7 2.02412 -0.00014 -0.00070 0.00000 -0.00070 2.02342 A8 2.15127 0.00018 0.00097 -0.00001 0.00095 2.15223 A9 2.10675 -0.00004 -0.00021 -0.00001 -0.00023 2.10651 A10 1.87987 -0.00009 -0.00044 -0.00071 -0.00116 1.87871 A11 1.93738 -0.00001 -0.00089 0.00059 -0.00029 1.93709 A12 1.88845 0.00002 0.00034 -0.00012 0.00021 1.88866 A13 1.88858 0.00003 0.00016 -0.00015 0.00000 1.88858 A14 1.93602 0.00004 0.00034 0.00048 0.00081 1.93683 A15 1.93317 0.00001 0.00047 -0.00009 0.00038 1.93355 A16 2.02314 0.00001 0.00031 -0.00018 0.00011 2.02325 A17 2.10672 -0.00004 -0.00035 0.00009 -0.00028 2.10644 A18 2.15234 0.00002 0.00008 0.00008 0.00014 2.15247 A19 1.92410 0.00002 0.00026 -0.00011 0.00014 1.92425 A20 1.91640 -0.00003 0.00006 -0.00009 -0.00003 1.91637 A21 1.91697 0.00001 0.00002 -0.00032 -0.00030 1.91667 A22 1.91012 -0.00000 0.00003 0.00009 0.00012 1.91025 A23 1.93035 -0.00001 -0.00012 0.00005 -0.00007 1.93027 A24 1.86502 0.00001 -0.00025 0.00039 0.00014 1.86516 D1 2.98709 -0.00003 -0.01106 -0.00018 -0.01124 2.97585 D2 -0.10564 -0.00001 -0.01187 0.00019 -0.01168 -0.11732 D3 -1.18880 -0.00000 -0.01218 -0.00009 -0.01227 -1.20107 D4 2.00165 0.00001 -0.01299 0.00029 -0.01270 1.98895 D5 0.85822 -0.00008 -0.01323 0.00001 -0.01322 0.84499 D6 -2.23452 -0.00007 -0.01404 0.00038 -0.01366 -2.24818 D7 -1.55442 -0.00001 -0.00097 0.00026 -0.00071 -1.55513 D8 0.51014 -0.00003 -0.00155 -0.00002 -0.00158 0.50856 D9 2.63477 -0.00002 -0.00130 0.00016 -0.00115 2.63362 D10 1.53965 -0.00002 -0.00015 -0.00010 -0.00025 1.53940 D11 -2.67897 -0.00004 -0.00073 -0.00038 -0.00112 -2.68009 D12 -0.55434 -0.00002 -0.00048 -0.00020 -0.00069 -0.55503 D13 -1.54407 -0.00003 -0.00827 0.00013 -0.00814 -1.55221 D14 1.55148 -0.00004 -0.00891 -0.00010 -0.00901 1.54246 D15 2.64343 0.00001 -0.00705 -0.00009 -0.00714 2.63629 D16 -0.54421 -0.00000 -0.00769 -0.00032 -0.00801 -0.55222 D17 0.51956 -0.00004 -0.00795 -0.00018 -0.00813 0.51143 D18 -2.66808 -0.00005 -0.00859 -0.00041 -0.00900 -2.67708 D19 2.97252 0.00000 0.00151 0.00011 0.00162 2.97413 D20 -1.20488 -0.00001 0.00174 0.00010 0.00184 -1.20303 D21 0.84113 -0.00001 0.00148 0.00033 0.00181 0.84295 D22 -0.12170 0.00001 0.00218 0.00035 0.00253 -0.11917 D23 1.98410 -0.00000 0.00241 0.00034 0.00275 1.98684 D24 -2.25308 0.00000 0.00215 0.00057 0.00272 -2.25036 Item Value Threshold Converged? Maximum Force 0.000181 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.024329 0.001800 NO RMS Displacement 0.007436 0.001200 NO Predicted change in Energy=-2.190405D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.031007 0.042840 0.008462 2 6 0 -0.002129 -0.003141 1.520196 3 6 0 1.365376 -0.027426 2.222240 4 6 0 1.787234 -1.498474 2.370015 5 6 0 1.325790 -2.195336 3.630917 6 1 0 1.525389 -3.266598 3.565251 7 1 0 1.851203 -1.778218 4.499851 8 1 0 0.256028 -2.011079 3.787328 9 8 0 2.409630 -2.056799 1.488205 10 1 0 2.122002 0.486399 1.623539 11 1 0 1.255794 0.448334 3.200333 12 8 0 -1.030950 -0.069737 2.163512 13 1 0 -0.970994 -0.111763 -0.396329 14 1 0 0.414317 1.015659 -0.325831 15 1 0 0.722198 -0.719164 -0.371579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512796 0.000000 3 C 2.585786 1.537376 0.000000 4 C 3.322185 2.481941 1.537461 0.000000 5 C 4.450626 3.320276 2.585686 1.512753 0.000000 6 H 5.082943 4.143153 3.510203 2.150213 1.091675 7 H 5.177059 3.932440 2.913557 2.149081 1.097767 8 H 4.306861 3.039465 2.759535 2.148519 1.096725 9 O 3.500853 3.167825 2.397422 1.215192 2.405227 10 H 2.679082 2.182261 1.093134 2.146862 3.443142 11 H 3.442756 2.146872 1.093171 2.182182 2.679420 12 O 2.405134 1.215222 2.397419 3.166401 3.496523 13 H 1.091679 2.150247 3.510361 4.145292 5.082834 14 H 1.097750 2.149232 2.912937 3.933618 5.176594 15 H 1.096734 2.148523 2.760448 3.042690 4.308524 6 7 8 9 10 6 H 0.000000 7 H 1.787430 0.000000 8 H 1.799145 1.762525 0.000000 9 O 2.561175 3.075623 3.150565 0.000000 10 H 4.267456 3.670830 3.794897 2.562987 0.000000 11 H 3.742535 2.645901 2.718971 3.246292 1.799458 12 O 4.326623 4.084629 2.839349 4.030142 3.246840 13 H 5.646151 5.891896 4.755625 4.331656 3.742230 14 H 5.891751 5.758264 5.109235 4.088031 2.645061 15 H 4.757432 5.111465 4.379825 2.845257 2.719068 11 12 13 14 15 11 H 0.000000 12 O 2.563707 0.000000 13 H 4.267115 2.560887 0.000000 14 H 3.669302 3.076315 1.787494 0.000000 15 H 3.795567 3.149915 1.799012 1.762525 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 2.039465 -0.891746 -0.305069 2 6 0 1.203754 0.300808 0.104751 3 6 0 0.000108 -0.001609 1.012111 4 6 0 -1.204070 -0.301199 0.104375 5 6 0 -2.037523 0.893258 -0.304342 6 1 0 -2.756223 0.606798 -1.074514 7 1 0 -2.574458 1.288032 0.567981 8 1 0 -1.384048 1.696370 -0.665988 9 8 0 -1.419536 -1.431160 -0.287360 10 1 0 0.188342 -0.882364 1.631612 11 1 0 -0.188045 0.877287 1.634335 12 8 0 1.417286 1.431442 -0.286191 13 1 0 2.758833 -0.602820 -1.073701 14 1 0 2.575608 -1.287704 0.567183 15 1 0 1.387584 -1.694929 -0.669450 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0994343 1.9452395 1.5324974 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 295.3734279705 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 121 RedAO= T EigKep= 3.61D-03 NBF= 121 NBsUse= 121 1.00D-06 EigRej= -1.00D+00 NBFU= 121 Initial guess from the checkpoint file: "/scratch/webmo-13362/442362/Gau-12627.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999999 0.001079 -0.000122 -0.001267 Ang= 0.19 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=28192495. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -345.794722108 A.U. after 10 cycles NFock= 10 Conv=0.43D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003412 0.000011649 0.000013054 2 6 -0.000029683 -0.000008889 -0.000049818 3 6 0.000029753 0.000011439 0.000019133 4 6 -0.000030339 0.000001691 0.000014756 5 6 0.000013833 0.000008577 0.000011209 6 1 -0.000004250 -0.000005040 0.000006032 7 1 -0.000001594 -0.000003931 -0.000003517 8 1 -0.000002557 -0.000006588 -0.000004344 9 8 0.000000932 -0.000007420 -0.000025482 10 1 0.000006106 0.000007959 0.000004358 11 1 -0.000003653 0.000007703 -0.000009264 12 8 0.000007555 -0.000009088 0.000024499 13 1 0.000001293 0.000000513 -0.000001343 14 1 -0.000000696 -0.000002373 -0.000001770 15 1 0.000009888 -0.000006200 0.000002498 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049818 RMS 0.000013929 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000047312 RMS 0.000010991 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 5 6 7 8 9 10 11 DE= -2.49D-06 DEPred=-2.19D-06 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 3.73D-02 DXNew= 1.0091D+00 1.1188D-01 Trust test= 1.14D+00 RLast= 3.73D-02 DXMaxT set to 6.00D-01 ITU= 1 1 1 1 1 -1 0 1 -1 1 0 Eigenvalues --- 0.00114 0.00315 0.00446 0.00515 0.02755 Eigenvalues --- 0.02936 0.05494 0.05745 0.06602 0.07183 Eigenvalues --- 0.07322 0.07431 0.09022 0.13159 0.15672 Eigenvalues --- 0.15896 0.16006 0.16114 0.16282 0.16498 Eigenvalues --- 0.21004 0.24701 0.24777 0.25029 0.26213 Eigenvalues --- 0.29261 0.30134 0.30524 0.30884 0.31935 Eigenvalues --- 0.32009 0.32070 0.32080 0.32150 0.32157 Eigenvalues --- 0.32365 0.33907 0.99950 1.00904 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.22009323D-07. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 8 DidBck=T Rises=F RFO-DIIS coefs: 0.62153 0.85936 -0.65413 0.17323 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00096263 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85877 -0.00001 0.00010 -0.00013 -0.00003 2.85874 R2 2.06297 -0.00000 -0.00003 0.00003 -0.00001 2.06297 R3 2.07445 -0.00000 -0.00005 0.00006 0.00001 2.07445 R4 2.07253 0.00001 0.00005 -0.00004 0.00001 2.07254 R5 2.90522 0.00001 0.00007 -0.00000 0.00007 2.90529 R6 2.29644 0.00001 0.00001 -0.00001 -0.00000 2.29643 R7 2.90538 0.00001 0.00018 -0.00014 0.00004 2.90542 R8 2.06572 0.00001 -0.00002 0.00003 0.00001 2.06574 R9 2.06579 -0.00000 -0.00006 0.00003 -0.00003 2.06577 R10 2.85869 0.00001 0.00015 -0.00012 0.00003 2.85871 R11 2.29638 0.00002 0.00002 -0.00000 0.00001 2.29640 R12 2.06297 0.00000 -0.00004 0.00004 0.00000 2.06297 R13 2.07448 -0.00001 0.00000 -0.00001 -0.00000 2.07447 R14 2.07251 0.00000 -0.00001 0.00002 0.00000 2.07251 A1 1.92424 0.00000 -0.00006 0.00010 0.00003 1.92427 A2 1.91654 0.00000 -0.00002 -0.00008 -0.00010 1.91644 A3 1.91661 -0.00001 0.00003 -0.00003 -0.00000 1.91661 A4 1.91036 -0.00000 0.00017 -0.00019 -0.00002 1.91034 A5 1.93004 0.00000 0.00014 -0.00003 0.00011 1.93016 A6 1.86517 0.00000 -0.00026 0.00023 -0.00003 1.86513 A7 2.02342 -0.00001 -0.00004 -0.00003 -0.00007 2.02335 A8 2.15223 0.00004 0.00008 0.00006 0.00014 2.15237 A9 2.10651 -0.00002 -0.00003 -0.00004 -0.00007 2.10644 A10 1.87871 -0.00005 0.00006 -0.00027 -0.00021 1.87850 A11 1.93709 0.00001 -0.00025 0.00022 -0.00003 1.93706 A12 1.88866 0.00001 -0.00007 0.00008 0.00002 1.88868 A13 1.88858 0.00002 0.00002 0.00002 0.00004 1.88863 A14 1.93683 0.00002 -0.00015 0.00026 0.00011 1.93695 A15 1.93355 -0.00001 0.00037 -0.00031 0.00006 1.93361 A16 2.02325 0.00001 0.00003 0.00001 0.00003 2.02329 A17 2.10644 -0.00001 -0.00001 -0.00004 -0.00005 2.10639 A18 2.15247 0.00000 -0.00002 0.00003 0.00001 2.15248 A19 1.92425 0.00001 0.00006 -0.00001 0.00005 1.92429 A20 1.91637 0.00000 -0.00005 0.00006 0.00001 1.91638 A21 1.91667 -0.00000 0.00005 -0.00009 -0.00004 1.91663 A22 1.91025 -0.00000 0.00002 -0.00001 0.00001 1.91025 A23 1.93027 -0.00001 0.00015 -0.00018 -0.00002 1.93025 A24 1.86516 0.00000 -0.00025 0.00024 -0.00000 1.86515 D1 2.97585 -0.00000 -0.00146 0.00032 -0.00113 2.97471 D2 -0.11732 0.00000 -0.00181 0.00065 -0.00116 -0.11848 D3 -1.20107 -0.00000 -0.00130 0.00010 -0.00120 -1.20227 D4 1.98895 0.00000 -0.00166 0.00043 -0.00123 1.98772 D5 0.84499 -0.00000 -0.00161 0.00031 -0.00130 0.84369 D6 -2.24818 0.00000 -0.00196 0.00064 -0.00133 -2.24950 D7 -1.55513 -0.00000 -0.00012 0.00006 -0.00006 -1.55519 D8 0.50856 -0.00000 -0.00020 0.00005 -0.00015 0.50841 D9 2.63362 -0.00000 0.00006 -0.00014 -0.00008 2.63354 D10 1.53940 -0.00000 0.00023 -0.00025 -0.00002 1.53938 D11 -2.68009 -0.00001 0.00015 -0.00027 -0.00012 -2.68021 D12 -0.55503 -0.00000 0.00041 -0.00046 -0.00005 -0.55508 D13 -1.55221 -0.00000 -0.00087 -0.00043 -0.00130 -1.55351 D14 1.54246 -0.00001 -0.00092 -0.00051 -0.00143 1.54103 D15 2.63629 -0.00000 -0.00062 -0.00055 -0.00117 2.63511 D16 -0.55222 -0.00000 -0.00067 -0.00064 -0.00130 -0.55353 D17 0.51143 -0.00001 -0.00099 -0.00035 -0.00134 0.51009 D18 -2.67708 -0.00001 -0.00104 -0.00043 -0.00148 -2.67855 D19 2.97413 -0.00000 0.00005 0.00025 0.00030 2.97443 D20 -1.20303 0.00000 0.00008 0.00026 0.00035 -1.20269 D21 0.84295 0.00000 -0.00022 0.00054 0.00032 0.84327 D22 -0.11917 -0.00000 0.00010 0.00034 0.00044 -0.11874 D23 1.98684 0.00000 0.00013 0.00035 0.00049 1.98733 D24 -2.25036 0.00000 -0.00017 0.00063 0.00046 -2.24990 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.003647 0.001800 NO RMS Displacement 0.000963 0.001200 YES Predicted change in Energy=-5.175156D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.031319 0.043096 0.008233 2 6 0 -0.002270 -0.003121 1.519933 3 6 0 1.365106 -0.027593 2.222299 4 6 0 1.786545 -1.498803 2.369865 5 6 0 1.326140 -2.195345 3.631340 6 1 0 1.525523 -3.266653 3.565771 7 1 0 1.852345 -1.778083 4.499722 8 1 0 0.256534 -2.010913 3.788623 9 8 0 2.407700 -2.057497 1.487404 10 1 0 2.121914 0.486165 1.623758 11 1 0 1.255366 0.448083 3.200399 12 8 0 -1.031195 -0.069735 2.163081 13 1 0 -0.970363 -0.112529 -0.396944 14 1 0 0.413640 1.016432 -0.325702 15 1 0 0.723589 -0.718005 -0.371674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512780 0.000000 3 C 2.585744 1.537412 0.000000 4 C 3.321984 2.481795 1.537481 0.000000 5 C 4.451301 3.320927 2.585742 1.512766 0.000000 6 H 5.083617 4.143699 3.510294 2.150260 1.091675 7 H 5.177480 3.933094 2.913464 2.149097 1.097764 8 H 4.308251 3.040585 2.759685 2.148502 1.096727 9 O 3.499660 3.166935 2.397412 1.215200 2.405252 10 H 2.678959 2.182279 1.093141 2.146915 3.442983 11 H 3.442707 2.146905 1.093156 2.182270 2.679259 12 O 2.405210 1.215220 2.397403 3.166173 3.497289 13 H 1.091675 2.150254 3.510280 4.144578 5.083220 14 H 1.097754 2.149149 2.913346 3.934127 5.177485 15 H 1.096741 2.148513 2.759875 3.042295 4.309260 6 7 8 9 10 6 H 0.000000 7 H 1.787434 0.000000 8 H 1.799133 1.762523 0.000000 9 O 2.561231 3.075802 3.150444 0.000000 10 H 4.267404 3.670239 3.794955 2.563295 0.000000 11 H 3.742425 2.645834 2.718517 3.246561 1.799487 12 O 4.327197 4.085725 2.840564 4.029111 3.246843 13 H 5.646331 5.892291 4.756901 4.329547 3.742172 14 H 5.892763 5.758811 5.110496 4.088112 2.645709 15 H 4.758380 5.111591 4.381532 2.843702 2.717920 11 12 13 14 15 11 H 0.000000 12 O 2.563693 0.000000 13 H 4.267205 2.561105 0.000000 14 H 3.669457 3.075930 1.787482 0.000000 15 H 3.795031 3.150318 1.799087 1.762513 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 2.039670 -0.891442 -0.304307 2 6 0 1.203663 0.301212 0.104556 3 6 0 0.000083 -0.000905 1.012167 4 6 0 -1.203852 -0.301431 0.104384 5 6 0 -2.038616 0.892281 -0.303884 6 1 0 -2.757274 0.605292 -1.073898 7 1 0 -2.575652 1.286404 0.568667 8 1 0 -1.386008 1.696071 -0.665596 9 8 0 -1.418033 -1.431478 -0.287829 10 1 0 0.188561 -0.881232 1.632213 11 1 0 -0.188301 0.878350 1.633788 12 8 0 1.416790 1.431651 -0.287166 13 1 0 2.758204 -0.603241 -1.073984 14 1 0 2.576819 -1.285743 0.568082 15 1 0 1.387901 -1.695574 -0.666813 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0996062 1.9453386 1.5326046 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 295.3760915862 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 121 RedAO= T EigKep= 3.61D-03 NBF= 121 NBsUse= 121 1.00D-06 EigRej= -1.00D+00 NBFU= 121 Initial guess from the checkpoint file: "/scratch/webmo-13362/442362/Gau-12627.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000170 -0.000014 -0.000204 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=28192495. 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. SCF Done: E(RB3LYP) = -345.794722158 A.U. after 7 cycles NFock= 7 Conv=0.10D-07 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012314 0.000002582 0.000012180 2 6 -0.000011328 -0.000005894 -0.000026242 3 6 0.000016361 -0.000004431 0.000009899 4 6 -0.000031379 0.000005594 0.000010601 5 6 0.000018806 0.000015250 0.000006333 6 1 -0.000004178 -0.000004290 0.000001835 7 1 -0.000001453 -0.000002955 -0.000002404 8 1 -0.000004549 -0.000006178 -0.000007386 9 8 0.000002975 -0.000005766 -0.000015746 10 1 0.000006188 0.000007537 0.000009197 11 1 0.000001874 0.000009915 -0.000004547 12 8 0.000004907 -0.000008159 0.000009033 13 1 -0.000000515 0.000002193 -0.000005971 14 1 -0.000004258 0.000001632 -0.000000988 15 1 -0.000005767 -0.000007030 0.000004208 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031379 RMS 0.000009883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000035764 RMS 0.000007438 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 5 6 7 8 9 10 11 12 DE= -4.96D-08 DEPred=-5.18D-08 R= 9.58D-01 Trust test= 9.58D-01 RLast= 4.58D-03 DXMaxT set to 6.00D-01 ITU= 0 1 1 1 1 1 -1 0 1 -1 1 0 Eigenvalues --- 0.00113 0.00305 0.00391 0.00543 0.02734 Eigenvalues --- 0.02947 0.05497 0.05876 0.06597 0.07218 Eigenvalues --- 0.07346 0.07432 0.09011 0.13184 0.15643 Eigenvalues --- 0.15904 0.16005 0.16124 0.16308 0.16529 Eigenvalues --- 0.20142 0.24710 0.24808 0.25150 0.26176 Eigenvalues --- 0.29313 0.30110 0.30568 0.31214 0.31987 Eigenvalues --- 0.32007 0.32074 0.32076 0.32147 0.32237 Eigenvalues --- 0.32369 0.33908 0.99960 1.00839 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-4.21308700D-08. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 1.30877 -0.30877 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00053753 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85874 -0.00001 -0.00001 -0.00003 -0.00004 2.85870 R2 2.06297 0.00000 -0.00000 0.00001 0.00000 2.06297 R3 2.07445 0.00000 0.00000 -0.00001 -0.00001 2.07445 R4 2.07254 -0.00000 0.00000 0.00000 0.00001 2.07255 R5 2.90529 0.00001 0.00002 0.00004 0.00006 2.90534 R6 2.29643 0.00000 -0.00000 0.00000 -0.00000 2.29643 R7 2.90542 -0.00001 0.00001 -0.00002 -0.00001 2.90541 R8 2.06574 0.00000 0.00000 0.00000 0.00001 2.06574 R9 2.06577 0.00000 -0.00001 -0.00001 -0.00001 2.06575 R10 2.85871 -0.00001 0.00001 -0.00002 -0.00001 2.85870 R11 2.29640 0.00002 0.00000 0.00001 0.00002 2.29641 R12 2.06297 0.00000 0.00000 0.00001 0.00001 2.06297 R13 2.07447 -0.00000 -0.00000 -0.00001 -0.00001 2.07446 R14 2.07251 0.00000 0.00000 0.00000 0.00000 2.07252 A1 1.92427 0.00001 0.00001 0.00003 0.00004 1.92431 A2 1.91644 0.00000 -0.00003 0.00007 0.00004 1.91648 A3 1.91661 -0.00001 -0.00000 -0.00011 -0.00011 1.91650 A4 1.91034 -0.00001 -0.00001 0.00002 0.00001 1.91036 A5 1.93016 -0.00000 0.00004 -0.00005 -0.00002 1.93014 A6 1.86513 0.00001 -0.00001 0.00004 0.00003 1.86516 A7 2.02335 -0.00000 -0.00002 0.00002 -0.00001 2.02334 A8 2.15237 0.00001 0.00004 0.00004 0.00008 2.15245 A9 2.10644 -0.00001 -0.00002 -0.00006 -0.00008 2.10636 A10 1.87850 -0.00004 -0.00007 -0.00015 -0.00021 1.87829 A11 1.93706 0.00001 -0.00001 0.00007 0.00006 1.93712 A12 1.88868 0.00001 0.00000 0.00001 0.00001 1.88869 A13 1.88863 0.00001 0.00001 0.00004 0.00005 1.88868 A14 1.93695 0.00002 0.00004 0.00008 0.00011 1.93706 A15 1.93361 -0.00001 0.00002 -0.00005 -0.00003 1.93358 A16 2.02329 0.00001 0.00001 0.00002 0.00003 2.02332 A17 2.10639 -0.00001 -0.00002 -0.00002 -0.00004 2.10635 A18 2.15248 0.00000 0.00000 0.00000 0.00001 2.15249 A19 1.92429 0.00000 0.00001 0.00001 0.00003 1.92432 A20 1.91638 0.00000 0.00000 0.00002 0.00003 1.91640 A21 1.91663 -0.00001 -0.00001 -0.00004 -0.00006 1.91657 A22 1.91025 -0.00000 0.00000 0.00001 0.00001 1.91027 A23 1.93025 -0.00001 -0.00001 -0.00004 -0.00005 1.93020 A24 1.86515 0.00000 -0.00000 0.00004 0.00004 1.86519 D1 2.97471 -0.00000 -0.00035 0.00055 0.00020 2.97492 D2 -0.11848 0.00000 -0.00036 0.00072 0.00036 -0.11812 D3 -1.20227 -0.00000 -0.00037 0.00064 0.00027 -1.20200 D4 1.98772 0.00000 -0.00038 0.00081 0.00043 1.98815 D5 0.84369 0.00000 -0.00040 0.00067 0.00027 0.84396 D6 -2.24950 0.00001 -0.00041 0.00084 0.00043 -2.24907 D7 -1.55519 0.00000 -0.00002 0.00005 0.00003 -1.55516 D8 0.50841 0.00000 -0.00005 0.00004 -0.00000 0.50841 D9 2.63354 -0.00000 -0.00002 0.00003 0.00001 2.63355 D10 1.53938 0.00000 -0.00001 -0.00012 -0.00012 1.53925 D11 -2.68021 -0.00000 -0.00004 -0.00012 -0.00016 -2.68036 D12 -0.55508 -0.00000 -0.00002 -0.00013 -0.00015 -0.55522 D13 -1.55351 -0.00000 -0.00040 -0.00054 -0.00094 -1.55445 D14 1.54103 -0.00000 -0.00044 -0.00055 -0.00100 1.54004 D15 2.63511 -0.00000 -0.00036 -0.00055 -0.00091 2.63420 D16 -0.55353 -0.00000 -0.00040 -0.00057 -0.00097 -0.55450 D17 0.51009 -0.00000 -0.00041 -0.00057 -0.00099 0.50910 D18 -2.67855 -0.00000 -0.00046 -0.00059 -0.00105 -2.67960 D19 2.97443 -0.00000 0.00009 0.00023 0.00032 2.97475 D20 -1.20269 0.00000 0.00011 0.00026 0.00037 -1.20232 D21 0.84327 0.00001 0.00010 0.00030 0.00040 0.84367 D22 -0.11874 -0.00000 0.00014 0.00025 0.00038 -0.11836 D23 1.98733 0.00000 0.00015 0.00028 0.00043 1.98776 D24 -2.24990 0.00001 0.00014 0.00032 0.00046 -2.24944 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.002341 0.001800 NO RMS Displacement 0.000538 0.001200 YES Predicted change in Energy=-2.106557D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.031517 0.043228 0.008096 2 6 0 -0.002390 -0.003131 1.519763 3 6 0 1.364871 -0.027598 2.222421 4 6 0 1.786094 -1.498891 2.369751 5 6 0 1.326445 -2.195319 3.631557 6 1 0 1.525848 -3.266629 3.566022 7 1 0 1.853057 -1.777912 4.499617 8 1 0 0.256892 -2.010975 3.789324 9 8 0 2.406462 -2.057734 1.486818 10 1 0 2.121822 0.486239 1.624123 11 1 0 1.254918 0.447970 3.200541 12 8 0 -1.031388 -0.070020 2.162763 13 1 0 -0.970091 -0.112202 -0.397342 14 1 0 0.414114 1.016495 -0.325709 15 1 0 0.723724 -0.718023 -0.371638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512758 0.000000 3 C 2.585746 1.537442 0.000000 4 C 3.321759 2.481623 1.537477 0.000000 5 C 4.451674 3.321320 2.585760 1.512761 0.000000 6 H 5.083996 4.144045 3.510342 2.150278 1.091679 7 H 5.177674 3.933454 2.913339 2.149108 1.097759 8 H 4.309086 3.041311 2.759816 2.148459 1.096730 9 O 3.498717 3.166235 2.397389 1.215209 2.405259 10 H 2.679025 2.182350 1.093144 2.146955 3.442843 11 H 3.442707 2.146935 1.093148 2.182344 2.679154 12 O 2.405241 1.215220 2.397376 3.165868 3.497660 13 H 1.091677 2.150264 3.510322 4.144426 5.083845 14 H 1.097750 2.149158 2.913251 3.933827 5.177649 15 H 1.096746 2.148420 2.759873 3.041972 4.309437 6 7 8 9 10 6 H 0.000000 7 H 1.787440 0.000000 8 H 1.799106 1.762548 0.000000 9 O 2.561250 3.075957 3.150297 0.000000 10 H 4.267339 3.669752 3.795014 2.563527 0.000000 11 H 3.742356 2.645736 2.718295 3.246760 1.799467 12 O 4.327459 4.086294 2.841245 4.028240 3.246889 13 H 5.646980 5.892789 4.758046 4.328540 3.742243 14 H 5.892935 5.758735 5.111143 4.087247 2.645616 15 H 4.758568 5.111543 4.382152 2.842585 2.718085 11 12 13 14 15 11 H 0.000000 12 O 2.563687 0.000000 13 H 4.267226 2.561186 0.000000 14 H 3.669416 3.076115 1.787488 0.000000 15 H 3.795019 3.150161 1.799081 1.762533 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 2.039795 -0.891180 -0.303785 2 6 0 1.203582 0.301504 0.104488 3 6 0 0.000045 -0.000402 1.012277 4 6 0 -1.203640 -0.301599 0.104390 5 6 0 -2.039330 0.891555 -0.303595 6 1 0 -2.757975 0.604150 -1.073471 7 1 0 -2.576414 1.285285 0.569098 8 1 0 -1.387322 1.695765 -0.665463 9 8 0 -1.416880 -1.431716 -0.288161 10 1 0 0.188640 -0.880386 1.632780 11 1 0 -0.188514 0.879112 1.633463 12 8 0 1.416321 1.431794 -0.287873 13 1 0 2.758423 -0.603219 -1.073467 14 1 0 2.576826 -1.285151 0.568819 15 1 0 1.388094 -1.695448 -0.666127 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0996777 1.9455115 1.5327693 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 295.3809435736 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 121 RedAO= T EigKep= 3.61D-03 NBF= 121 NBsUse= 121 1.00D-06 EigRej= -1.00D+00 NBFU= 121 Initial guess from the checkpoint file: "/scratch/webmo-13362/442362/Gau-12627.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000108 0.000000 -0.000150 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=28192495. 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. SCF Done: E(RB3LYP) = -345.794722186 A.U. after 7 cycles NFock= 7 Conv=0.58D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008392 -0.000001337 0.000006204 2 6 -0.000002139 -0.000005648 -0.000008381 3 6 0.000004437 -0.000006379 0.000001985 4 6 -0.000015643 0.000006139 0.000008565 5 6 0.000016656 0.000008852 0.000002143 6 1 -0.000002995 -0.000001887 -0.000000707 7 1 -0.000003206 -0.000000566 -0.000000501 8 1 -0.000004682 -0.000003165 -0.000005130 9 8 0.000000686 -0.000004820 -0.000008556 10 1 0.000003294 0.000004056 0.000005983 11 1 0.000002804 0.000006537 -0.000001080 12 8 0.000001023 -0.000002854 0.000001627 13 1 -0.000000858 0.000002091 -0.000003458 14 1 -0.000002131 0.000001923 -0.000000793 15 1 -0.000005636 -0.000002941 0.000002099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016656 RMS 0.000005526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015702 RMS 0.000003800 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 5 6 7 8 9 10 11 12 13 DE= -2.82D-08 DEPred=-2.11D-08 R= 1.34D+00 Trust test= 1.34D+00 RLast= 2.74D-03 DXMaxT set to 6.00D-01 ITU= 0 0 1 1 1 1 1 -1 0 1 -1 1 0 Eigenvalues --- 0.00115 0.00211 0.00354 0.00592 0.02798 Eigenvalues --- 0.02933 0.05496 0.05974 0.06597 0.07055 Eigenvalues --- 0.07338 0.07433 0.09042 0.12962 0.15509 Eigenvalues --- 0.15897 0.15946 0.16087 0.16161 0.16502 Eigenvalues --- 0.18432 0.24704 0.24853 0.25297 0.26149 Eigenvalues --- 0.29345 0.29995 0.30612 0.31353 0.31931 Eigenvalues --- 0.32008 0.32071 0.32081 0.32141 0.32310 Eigenvalues --- 0.32557 0.33889 0.99915 1.00496 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-2.44565856D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.23155 -1.48196 0.25041 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00048127 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85870 -0.00000 -0.00004 0.00001 -0.00004 2.85866 R2 2.06297 0.00000 0.00001 0.00000 0.00001 2.06298 R3 2.07445 0.00000 -0.00001 0.00001 -0.00001 2.07444 R4 2.07255 -0.00000 0.00001 -0.00001 0.00000 2.07255 R5 2.90534 0.00000 0.00005 -0.00001 0.00004 2.90539 R6 2.29643 0.00000 -0.00000 0.00000 0.00000 2.29643 R7 2.90541 -0.00001 -0.00002 -0.00001 -0.00003 2.90538 R8 2.06574 0.00000 0.00001 0.00000 0.00001 2.06575 R9 2.06575 0.00000 -0.00001 0.00001 -0.00000 2.06575 R10 2.85870 -0.00001 -0.00002 -0.00001 -0.00003 2.85867 R11 2.29641 0.00001 0.00002 0.00000 0.00002 2.29643 R12 2.06297 0.00000 0.00001 -0.00000 0.00001 2.06298 R13 2.07446 -0.00000 -0.00001 -0.00000 -0.00001 2.07445 R14 2.07252 0.00000 0.00000 0.00001 0.00002 2.07253 A1 1.92431 0.00000 0.00004 -0.00002 0.00002 1.92433 A2 1.91648 0.00000 0.00008 -0.00002 0.00006 1.91655 A3 1.91650 -0.00000 -0.00013 0.00004 -0.00009 1.91642 A4 1.91036 -0.00000 0.00002 -0.00001 0.00001 1.91036 A5 1.93014 -0.00000 -0.00005 0.00001 -0.00004 1.93010 A6 1.86516 0.00000 0.00004 -0.00001 0.00004 1.86520 A7 2.02334 0.00000 0.00001 -0.00000 0.00001 2.02335 A8 2.15245 0.00000 0.00006 -0.00001 0.00005 2.15250 A9 2.10636 -0.00000 -0.00008 0.00002 -0.00006 2.10630 A10 1.87829 -0.00002 -0.00021 0.00004 -0.00017 1.87812 A11 1.93712 0.00001 0.00008 -0.00002 0.00006 1.93718 A12 1.88869 0.00000 0.00001 0.00001 0.00002 1.88871 A13 1.88868 0.00000 0.00005 -0.00001 0.00005 1.88873 A14 1.93706 0.00001 0.00011 -0.00000 0.00011 1.93717 A15 1.93358 -0.00001 -0.00005 -0.00002 -0.00007 1.93351 A16 2.02332 0.00000 0.00003 -0.00000 0.00003 2.02335 A17 2.10635 -0.00000 -0.00004 0.00001 -0.00003 2.10632 A18 2.15249 -0.00000 0.00001 -0.00001 -0.00001 2.15248 A19 1.92432 0.00000 0.00002 -0.00001 0.00001 1.92433 A20 1.91640 0.00000 0.00003 0.00005 0.00008 1.91648 A21 1.91657 -0.00001 -0.00006 -0.00003 -0.00009 1.91648 A22 1.91027 0.00000 0.00001 0.00003 0.00005 1.91031 A23 1.93020 -0.00000 -0.00006 -0.00002 -0.00008 1.93012 A24 1.86519 0.00000 0.00005 -0.00002 0.00004 1.86523 D1 2.97492 0.00000 0.00053 0.00010 0.00063 2.97555 D2 -0.11812 0.00000 0.00074 0.00001 0.00074 -0.11737 D3 -1.20200 -0.00000 0.00063 0.00006 0.00069 -1.20130 D4 1.98815 0.00000 0.00084 -0.00003 0.00081 1.98896 D5 0.84396 0.00000 0.00066 0.00006 0.00072 0.84468 D6 -2.24907 0.00000 0.00086 -0.00003 0.00084 -2.24823 D7 -1.55516 0.00000 0.00005 0.00000 0.00005 -1.55511 D8 0.50841 0.00000 0.00003 0.00001 0.00004 0.50845 D9 2.63355 -0.00000 0.00003 -0.00002 0.00001 2.63356 D10 1.53925 0.00000 -0.00015 0.00009 -0.00005 1.53920 D11 -2.68036 0.00000 -0.00016 0.00010 -0.00006 -2.68043 D12 -0.55522 -0.00000 -0.00017 0.00007 -0.00010 -0.55532 D13 -1.55445 0.00000 -0.00083 0.00013 -0.00070 -1.55514 D14 1.54004 -0.00000 -0.00087 0.00006 -0.00081 1.53923 D15 2.63420 -0.00000 -0.00083 0.00013 -0.00070 2.63350 D16 -0.55450 -0.00000 -0.00087 0.00006 -0.00082 -0.55532 D17 0.50910 -0.00000 -0.00088 0.00017 -0.00071 0.50839 D18 -2.67960 -0.00000 -0.00092 0.00009 -0.00083 -2.68043 D19 2.97475 -0.00000 0.00032 0.00019 0.00051 2.97526 D20 -1.20232 0.00000 0.00037 0.00025 0.00062 -1.20170 D21 0.84367 0.00000 0.00041 0.00024 0.00066 0.84432 D22 -0.11836 -0.00000 0.00036 0.00027 0.00063 -0.11773 D23 1.98776 0.00000 0.00041 0.00033 0.00074 1.98850 D24 -2.24944 0.00000 0.00046 0.00032 0.00077 -2.24866 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001767 0.001800 YES RMS Displacement 0.000481 0.001200 YES Predicted change in Energy=-1.206520D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5128 -DE/DX = 0.0 ! ! R2 R(1,13) 1.0917 -DE/DX = 0.0 ! ! R3 R(1,14) 1.0978 -DE/DX = 0.0 ! ! R4 R(1,15) 1.0967 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5374 -DE/DX = 0.0 ! ! R6 R(2,12) 1.2152 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5375 -DE/DX = 0.0 ! ! R8 R(3,10) 1.0931 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0931 -DE/DX = 0.0 ! ! R10 R(4,5) 1.5128 -DE/DX = 0.0 ! ! R11 R(4,9) 1.2152 -DE/DX = 0.0 ! ! R12 R(5,6) 1.0917 -DE/DX = 0.0 ! ! R13 R(5,7) 1.0978 -DE/DX = 0.0 ! ! R14 R(5,8) 1.0967 -DE/DX = 0.0 ! ! A1 A(2,1,13) 110.2547 -DE/DX = 0.0 ! ! A2 A(2,1,14) 109.8065 -DE/DX = 0.0 ! ! A3 A(2,1,15) 109.8076 -DE/DX = 0.0 ! ! A4 A(13,1,14) 109.4554 -DE/DX = 0.0 ! ! A5 A(13,1,15) 110.5889 -DE/DX = 0.0 ! ! A6 A(14,1,15) 106.866 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.9289 -DE/DX = 0.0 ! ! A8 A(1,2,12) 123.3263 -DE/DX = 0.0 ! ! A9 A(3,2,12) 120.6857 -DE/DX = 0.0 ! ! A10 A(2,3,4) 107.618 -DE/DX = 0.0 ! ! A11 A(2,3,10) 110.9887 -DE/DX = 0.0 ! ! A12 A(2,3,11) 108.2139 -DE/DX = 0.0 ! ! A13 A(4,3,10) 108.2133 -DE/DX = 0.0 ! ! A14 A(4,3,11) 110.9855 -DE/DX = 0.0 ! ! A15 A(10,3,11) 110.7861 -DE/DX = 0.0 ! ! A16 A(3,4,5) 115.9276 -DE/DX = 0.0 ! ! A17 A(3,4,9) 120.6849 -DE/DX = 0.0 ! ! A18 A(5,4,9) 123.3286 -DE/DX = 0.0 ! ! A19 A(4,5,6) 110.2555 -DE/DX = 0.0 ! ! A20 A(4,5,7) 109.8018 -DE/DX = 0.0 ! ! A21 A(4,5,8) 109.8114 -DE/DX = 0.0 ! ! A22 A(6,5,7) 109.4502 -DE/DX = 0.0 ! ! A23 A(6,5,8) 110.5923 -DE/DX = 0.0 ! ! A24 A(7,5,8) 106.8678 -DE/DX = 0.0 ! ! D1 D(13,1,2,3) 170.4501 -DE/DX = 0.0 ! ! D2 D(13,1,2,12) -6.7676 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) -68.8695 -DE/DX = 0.0 ! ! D4 D(14,1,2,12) 113.9128 -DE/DX = 0.0 ! ! D5 D(15,1,2,3) 48.3555 -DE/DX = 0.0 ! ! D6 D(15,1,2,12) -128.8623 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -89.1041 -DE/DX = 0.0 ! ! D8 D(1,2,3,10) 29.1296 -DE/DX = 0.0 ! ! D9 D(1,2,3,11) 150.8912 -DE/DX = 0.0 ! ! D10 D(12,2,3,4) 88.1927 -DE/DX = 0.0 ! ! D11 D(12,2,3,10) -153.5735 -DE/DX = 0.0 ! ! D12 D(12,2,3,11) -31.812 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -89.0633 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) 88.2376 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 150.9286 -DE/DX = 0.0 ! ! D16 D(10,3,4,9) -31.7705 -DE/DX = 0.0 ! ! D17 D(11,3,4,5) 29.1694 -DE/DX = 0.0 ! ! D18 D(11,3,4,9) -153.5296 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 170.4406 -DE/DX = 0.0 ! ! D20 D(3,4,5,7) -68.8879 -DE/DX = 0.0 ! ! D21 D(3,4,5,8) 48.3387 -DE/DX = 0.0 ! ! D22 D(9,4,5,6) -6.7813 -DE/DX = 0.0 ! ! D23 D(9,4,5,7) 113.8902 -DE/DX = 0.0 ! ! D24 D(9,4,5,8) -128.8832 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.031517 0.043228 0.008096 2 6 0 -0.002390 -0.003131 1.519763 3 6 0 1.364871 -0.027598 2.222421 4 6 0 1.786094 -1.498891 2.369751 5 6 0 1.326445 -2.195319 3.631557 6 1 0 1.525848 -3.266629 3.566022 7 1 0 1.853057 -1.777912 4.499617 8 1 0 0.256892 -2.010975 3.789324 9 8 0 2.406462 -2.057734 1.486818 10 1 0 2.121822 0.486239 1.624123 11 1 0 1.254918 0.447970 3.200541 12 8 0 -1.031388 -0.070020 2.162763 13 1 0 -0.970091 -0.112202 -0.397342 14 1 0 0.414114 1.016495 -0.325709 15 1 0 0.723724 -0.718023 -0.371638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512758 0.000000 3 C 2.585746 1.537442 0.000000 4 C 3.321759 2.481623 1.537477 0.000000 5 C 4.451674 3.321320 2.585760 1.512761 0.000000 6 H 5.083996 4.144045 3.510342 2.150278 1.091679 7 H 5.177674 3.933454 2.913339 2.149108 1.097759 8 H 4.309086 3.041311 2.759816 2.148459 1.096730 9 O 3.498717 3.166235 2.397389 1.215209 2.405259 10 H 2.679025 2.182350 1.093144 2.146955 3.442843 11 H 3.442707 2.146935 1.093148 2.182344 2.679154 12 O 2.405241 1.215220 2.397376 3.165868 3.497660 13 H 1.091677 2.150264 3.510322 4.144426 5.083845 14 H 1.097750 2.149158 2.913251 3.933827 5.177649 15 H 1.096746 2.148420 2.759873 3.041972 4.309437 6 7 8 9 10 6 H 0.000000 7 H 1.787440 0.000000 8 H 1.799106 1.762548 0.000000 9 O 2.561250 3.075957 3.150297 0.000000 10 H 4.267339 3.669752 3.795014 2.563527 0.000000 11 H 3.742356 2.645736 2.718295 3.246760 1.799467 12 O 4.327459 4.086294 2.841245 4.028240 3.246889 13 H 5.646980 5.892789 4.758046 4.328540 3.742243 14 H 5.892935 5.758735 5.111143 4.087247 2.645616 15 H 4.758568 5.111543 4.382152 2.842585 2.718085 11 12 13 14 15 11 H 0.000000 12 O 2.563687 0.000000 13 H 4.267226 2.561186 0.000000 14 H 3.669416 3.076115 1.787488 0.000000 15 H 3.795019 3.150161 1.799081 1.762533 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 2.039795 -0.891180 -0.303785 2 6 0 1.203582 0.301504 0.104488 3 6 0 0.000045 -0.000402 1.012277 4 6 0 -1.203640 -0.301599 0.104390 5 6 0 -2.039330 0.891555 -0.303595 6 1 0 -2.757975 0.604150 -1.073471 7 1 0 -2.576414 1.285285 0.569098 8 1 0 -1.387322 1.695765 -0.665463 9 8 0 -1.416880 -1.431716 -0.288161 10 1 0 0.188640 -0.880386 1.632780 11 1 0 -0.188514 0.879112 1.633463 12 8 0 1.416321 1.431794 -0.287873 13 1 0 2.758423 -0.603219 -1.073467 14 1 0 2.576826 -1.285151 0.568819 15 1 0 1.388094 -1.695448 -0.666127 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0996777 1.9455115 1.5327693 ********************************************************************** 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 -- -19.15045 -19.15045 -10.29225 -10.29224 -10.20651 Alpha occ. eigenvalues -- -10.19609 -10.19608 -1.05350 -1.04784 -0.79519 Alpha occ. eigenvalues -- -0.75385 -0.71565 -0.56333 -0.53076 -0.48122 Alpha occ. eigenvalues -- -0.48009 -0.46763 -0.43688 -0.43394 -0.43369 Alpha occ. eigenvalues -- -0.40335 -0.39593 -0.37865 -0.36536 -0.36116 Alpha occ. eigenvalues -- -0.26427 -0.25101 Alpha virt. eigenvalues -- -0.04516 0.00111 0.09300 0.11157 0.13707 Alpha virt. eigenvalues -- 0.13870 0.14843 0.16260 0.16903 0.17013 Alpha virt. eigenvalues -- 0.19768 0.21423 0.26899 0.28881 0.31414 Alpha virt. eigenvalues -- 0.34520 0.49074 0.51280 0.53370 0.55151 Alpha virt. eigenvalues -- 0.55916 0.57674 0.62051 0.63133 0.66281 Alpha virt. eigenvalues -- 0.67977 0.69492 0.71302 0.72325 0.74343 Alpha virt. eigenvalues -- 0.77237 0.80686 0.83143 0.83569 0.87003 Alpha virt. eigenvalues -- 0.88182 0.89691 0.90276 0.91684 0.92908 Alpha virt. eigenvalues -- 0.94661 1.02807 1.04101 1.04805 1.10713 Alpha virt. eigenvalues -- 1.13489 1.14986 1.25770 1.30666 1.33756 Alpha virt. eigenvalues -- 1.40309 1.41676 1.46213 1.59759 1.60870 Alpha virt. eigenvalues -- 1.64260 1.76413 1.77133 1.79433 1.80298 Alpha virt. eigenvalues -- 1.80575 1.85875 1.87502 1.91970 1.92085 Alpha virt. eigenvalues -- 1.94244 1.96586 2.06214 2.06306 2.12741 Alpha virt. eigenvalues -- 2.15308 2.18604 2.22412 2.29176 2.29525 Alpha virt. eigenvalues -- 2.38698 2.39371 2.44854 2.51605 2.59539 Alpha virt. eigenvalues -- 2.62921 2.68450 2.70405 2.94580 2.96491 Alpha virt. eigenvalues -- 2.97173 2.97366 3.93383 4.05486 4.09286 Alpha virt. eigenvalues -- 4.17423 4.34140 4.47285 4.52377 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.338602 0.340634 -0.128394 -0.002089 0.000053 0.000017 2 C 0.340634 4.464527 0.292162 -0.016108 -0.002088 0.000056 3 C -0.128394 0.292162 5.583972 0.292171 -0.128411 0.006095 4 C -0.002089 -0.016108 0.292171 4.464477 0.340607 -0.022731 5 C 0.000053 -0.002088 -0.128411 0.340607 5.338692 0.352351 6 H 0.000017 0.000056 0.006095 -0.022731 0.352351 0.521130 7 H -0.000009 0.000120 0.002170 -0.019824 0.350436 -0.021628 8 H 0.000355 0.002015 0.000215 -0.022307 0.348902 -0.020472 9 O -0.001335 -0.001910 -0.087189 0.582862 -0.075809 0.004001 10 H 0.001541 -0.016882 0.330039 -0.020392 0.005545 -0.000152 11 H 0.005542 -0.020391 0.330053 -0.016878 0.001541 0.000067 12 O -0.075801 0.582798 -0.087191 -0.001915 -0.001341 0.000003 13 H 0.352357 -0.022733 0.006095 0.000056 0.000017 -0.000001 14 H 0.350440 -0.019820 0.002170 0.000120 -0.000009 -0.000000 15 H 0.348915 -0.022314 0.000222 0.002013 0.000354 -0.000010 7 8 9 10 11 12 1 C -0.000009 0.000355 -0.001335 0.001541 0.005542 -0.075801 2 C 0.000120 0.002015 -0.001910 -0.016882 -0.020391 0.582798 3 C 0.002170 0.000215 -0.087189 0.330039 0.330053 -0.087191 4 C -0.019824 -0.022307 0.582862 -0.020392 -0.016878 -0.001915 5 C 0.350436 0.348902 -0.075809 0.005545 0.001541 -0.001341 6 H -0.021628 -0.020472 0.004001 -0.000152 0.000067 0.000003 7 H 0.537101 -0.024796 0.001053 -0.000203 0.000752 0.000044 8 H -0.024796 0.512898 0.001625 0.000171 0.000198 0.007148 9 O 0.001053 0.001625 7.990953 0.001579 0.003044 0.000029 10 H -0.000203 0.000171 0.001579 0.549218 -0.028373 0.003045 11 H 0.000752 0.000198 0.003044 -0.028373 0.549191 0.001573 12 O 0.000044 0.007148 0.000029 0.003045 0.001573 7.991017 13 H -0.000000 -0.000010 0.000003 0.000067 -0.000152 0.004003 14 H 0.000000 -0.000002 0.000044 0.000750 -0.000203 0.001054 15 H -0.000002 -0.000097 0.007123 0.000198 0.000171 0.001624 13 14 15 1 C 0.352357 0.350440 0.348915 2 C -0.022733 -0.019820 -0.022314 3 C 0.006095 0.002170 0.000222 4 C 0.000056 0.000120 0.002013 5 C 0.000017 -0.000009 0.000354 6 H -0.000001 -0.000000 -0.000010 7 H -0.000000 0.000000 -0.000002 8 H -0.000010 -0.000002 -0.000097 9 O 0.000003 0.000044 0.007123 10 H 0.000067 0.000750 0.000198 11 H -0.000152 -0.000203 0.000171 12 O 0.004003 0.001054 0.001624 13 H 0.521117 -0.021624 -0.020477 14 H -0.021624 0.537089 -0.024800 15 H -0.020477 -0.024800 0.512951 Mulliken charges: 1 1 C -0.530828 2 C 0.439937 3 C -0.414179 4 C 0.439939 5 C -0.530840 6 H 0.181275 7 H 0.174784 8 H 0.194157 9 O -0.426074 10 H 0.173848 11 H 0.173866 12 O -0.426089 13 H 0.181283 14 H 0.174791 15 H 0.194129 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.019376 2 C 0.439937 3 C -0.066465 4 C 0.439939 5 C 0.019376 9 O -0.426074 12 O -0.426089 Electronic spatial extent (au): = 825.5565 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0011 Y= -0.0003 Z= 1.5010 Tot= 1.5010 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.8043 YY= -47.6480 ZZ= -39.8539 XY= -8.4329 XZ= -0.0014 YZ= -0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.9644 YY= -4.8792 ZZ= 2.9149 XY= -8.4329 XZ= -0.0014 YZ= -0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0062 YYY= -0.0018 ZZZ= -0.9687 XYY= 0.0013 XXY= 0.0043 XXZ= 1.5741 XZZ= -0.0002 YZZ= 0.0011 YYZ= 2.6574 XYZ= 2.2279 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -629.7045 YYYY= -289.3078 ZZZZ= -119.2537 XXXY= -7.9360 XXXZ= -0.0040 YYYX= -3.8726 YYYZ= -0.0011 ZZZX= 0.0008 ZZZY= 0.0037 XXYY= -168.0577 XXZZ= -121.0970 YYZZ= -63.3945 XXYZ= -0.0051 YYXZ= -0.0007 ZZXY= 1.6907 N-N= 2.953809435736D+02 E-N=-1.397313103047D+03 KE= 3.426245018588D+02 B after Tr= 0.074769 0.017789 0.002672 Rot= 0.999755 -0.002920 0.010787 -0.019131 Ang= -2.54 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=1.51275756 B2=1.53744213 B3=1.53747722 B4=1.51276088 B5=1.09167867 B6=1.09775943 B7=1.0967297 B8=1.21520876 B9=1.09314446 B10=1.09314846 B11=1.21522013 B12=1.09167678 B13=1.09775009 B14=1.096746 A1=115.92890825 A2=107.61796657 A3=115.92758904 A4=110.25550494 A5=109.80175231 A6=109.8114077 A7=120.68492612 A8=110.98865102 A9=108.21389546 A10=123.32634179 A11=110.2547265 A12=109.80645409 A13=109.8076299 D1=-89.10412438 D2=-89.06332517 D3=170.44061922 D4=-68.88788223 D5=48.33869992 D6=88.23762628 D7=29.12964517 D8=150.89119765 D9=-177.21772621 D10=170.4501247 D11=-68.86945523 D12=48.35545146 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\FOpt\RB3LYP\6-31G(d)\C5H8O2\BESSELMAN\05-Jan-2020 \0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C5H8O2 2,4-pentandio ne\\0,1\C,0.031517297,0.0432281461,0.0080963337\C,-0.002389948,-0.0031 307811,1.5197631569\C,1.3648705647,-0.0275982457,2.2224212028\C,1.7860 938551,-1.4988905776,2.3697507706\C,1.3264447311,-2.1953190695,3.63155 72158\H,1.525847531,-3.2666294969,3.5660223401\H,1.853056828,-1.777912 2477,4.499616551\H,0.2568921132,-2.0109746477,3.7893240394\O,2.4064615 162,-2.0577339236,1.4868179266\H,2.1218221535,0.4862391914,1.624123450 3\H,1.2549175312,0.4479695892,3.2005414047\O,-1.031387869,-0.070019576 2,2.1627632618\H,-0.970091207,-0.1122017428,-0.397341888\H,0.414114341 4,1.0164953435,-0.3257085928\H,0.7237242712,-0.7180229606,-0.371637851 4\\Version=ES64L-G16RevC.01\State=1-A\HF=-345.7947222\RMSD=5.815e-09\R MSF=5.526e-06\Dipole=0.3073953,0.4708298,0.1804963\Quadrupole=-4.85876 39,1.0648033,3.7939606,3.3230145,3.3062503,-2.7859543\PG=C01 [X(C5H8O2 )]\\@ The archive entry for this job was punched. IF YOU GIVE EVERYONE A PIECE OF YOUR MIND, PRETTY SOON IT WILL BE ALL GONE. Job cpu time: 0 days 0 hours 14 minutes 20.3 seconds. Elapsed time: 0 days 0 hours 14 minutes 20.9 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Sun Jan 5 13:32:22 2020. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/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=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/442362/Gau-12627.chk" ---------------------- C5H8O2 2,4-pentandione ---------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.031517297,0.0432281461,0.0080963337 C,0,-0.002389948,-0.0031307811,1.5197631569 C,0,1.3648705647,-0.0275982457,2.2224212028 C,0,1.7860938551,-1.4988905776,2.3697507706 C,0,1.3264447311,-2.1953190695,3.6315572158 H,0,1.525847531,-3.2666294969,3.5660223401 H,0,1.853056828,-1.7779122477,4.499616551 H,0,0.2568921132,-2.0109746477,3.7893240394 O,0,2.4064615162,-2.0577339236,1.4868179266 H,0,2.1218221535,0.4862391914,1.6241234503 H,0,1.2549175312,0.4479695892,3.2005414047 O,0,-1.031387869,-0.0700195762,2.1627632618 H,0,-0.970091207,-0.1122017428,-0.397341888 H,0,0.4141143414,1.0164953435,-0.3257085928 H,0,0.7237242712,-0.7180229606,-0.3716378514 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5128 calculate D2E/DX2 analytically ! ! R2 R(1,13) 1.0917 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.0978 calculate D2E/DX2 analytically ! ! R4 R(1,15) 1.0967 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5374 calculate D2E/DX2 analytically ! ! R6 R(2,12) 1.2152 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5375 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.0931 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.0931 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.5128 calculate D2E/DX2 analytically ! ! R11 R(4,9) 1.2152 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.0917 calculate D2E/DX2 analytically ! ! R13 R(5,7) 1.0978 calculate D2E/DX2 analytically ! ! R14 R(5,8) 1.0967 calculate D2E/DX2 analytically ! ! A1 A(2,1,13) 110.2547 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 109.8065 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 109.8076 calculate D2E/DX2 analytically ! ! A4 A(13,1,14) 109.4554 calculate D2E/DX2 analytically ! ! A5 A(13,1,15) 110.5889 calculate D2E/DX2 analytically ! ! A6 A(14,1,15) 106.866 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 115.9289 calculate D2E/DX2 analytically ! ! A8 A(1,2,12) 123.3263 calculate D2E/DX2 analytically ! ! A9 A(3,2,12) 120.6857 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 107.618 calculate D2E/DX2 analytically ! ! A11 A(2,3,10) 110.9887 calculate D2E/DX2 analytically ! ! A12 A(2,3,11) 108.2139 calculate D2E/DX2 analytically ! ! A13 A(4,3,10) 108.2133 calculate D2E/DX2 analytically ! ! A14 A(4,3,11) 110.9855 calculate D2E/DX2 analytically ! ! A15 A(10,3,11) 110.7861 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 115.9276 calculate D2E/DX2 analytically ! ! A17 A(3,4,9) 120.6849 calculate D2E/DX2 analytically ! ! A18 A(5,4,9) 123.3286 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 110.2555 calculate D2E/DX2 analytically ! ! A20 A(4,5,7) 109.8018 calculate D2E/DX2 analytically ! ! A21 A(4,5,8) 109.8114 calculate D2E/DX2 analytically ! ! A22 A(6,5,7) 109.4502 calculate D2E/DX2 analytically ! ! A23 A(6,5,8) 110.5923 calculate D2E/DX2 analytically ! ! A24 A(7,5,8) 106.8678 calculate D2E/DX2 analytically ! ! D1 D(13,1,2,3) 170.4501 calculate D2E/DX2 analytically ! ! D2 D(13,1,2,12) -6.7676 calculate D2E/DX2 analytically ! ! D3 D(14,1,2,3) -68.8695 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,12) 113.9128 calculate D2E/DX2 analytically ! ! D5 D(15,1,2,3) 48.3555 calculate D2E/DX2 analytically ! ! D6 D(15,1,2,12) -128.8623 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) -89.1041 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,10) 29.1296 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,11) 150.8912 calculate D2E/DX2 analytically ! ! D10 D(12,2,3,4) 88.1927 calculate D2E/DX2 analytically ! ! D11 D(12,2,3,10) -153.5735 calculate D2E/DX2 analytically ! ! D12 D(12,2,3,11) -31.812 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -89.0633 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,9) 88.2376 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 150.9286 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,9) -31.7705 calculate D2E/DX2 analytically ! ! D17 D(11,3,4,5) 29.1694 calculate D2E/DX2 analytically ! ! D18 D(11,3,4,9) -153.5296 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) 170.4406 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,7) -68.8879 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,8) 48.3387 calculate D2E/DX2 analytically ! ! D22 D(9,4,5,6) -6.7813 calculate D2E/DX2 analytically ! ! D23 D(9,4,5,7) 113.8902 calculate D2E/DX2 analytically ! ! D24 D(9,4,5,8) -128.8832 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.031517 0.043228 0.008096 2 6 0 -0.002390 -0.003131 1.519763 3 6 0 1.364871 -0.027598 2.222421 4 6 0 1.786094 -1.498891 2.369751 5 6 0 1.326445 -2.195319 3.631557 6 1 0 1.525848 -3.266629 3.566022 7 1 0 1.853057 -1.777912 4.499617 8 1 0 0.256892 -2.010975 3.789324 9 8 0 2.406462 -2.057734 1.486818 10 1 0 2.121822 0.486239 1.624123 11 1 0 1.254918 0.447970 3.200541 12 8 0 -1.031388 -0.070020 2.162763 13 1 0 -0.970091 -0.112202 -0.397342 14 1 0 0.414114 1.016495 -0.325709 15 1 0 0.723724 -0.718023 -0.371638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512758 0.000000 3 C 2.585746 1.537442 0.000000 4 C 3.321759 2.481623 1.537477 0.000000 5 C 4.451674 3.321320 2.585760 1.512761 0.000000 6 H 5.083996 4.144045 3.510342 2.150278 1.091679 7 H 5.177674 3.933454 2.913339 2.149108 1.097759 8 H 4.309086 3.041311 2.759816 2.148459 1.096730 9 O 3.498717 3.166235 2.397389 1.215209 2.405259 10 H 2.679025 2.182350 1.093144 2.146955 3.442843 11 H 3.442707 2.146935 1.093148 2.182344 2.679154 12 O 2.405241 1.215220 2.397376 3.165868 3.497660 13 H 1.091677 2.150264 3.510322 4.144426 5.083845 14 H 1.097750 2.149158 2.913251 3.933827 5.177649 15 H 1.096746 2.148420 2.759873 3.041972 4.309437 6 7 8 9 10 6 H 0.000000 7 H 1.787440 0.000000 8 H 1.799106 1.762548 0.000000 9 O 2.561250 3.075957 3.150297 0.000000 10 H 4.267339 3.669752 3.795014 2.563527 0.000000 11 H 3.742356 2.645736 2.718295 3.246760 1.799467 12 O 4.327459 4.086294 2.841245 4.028240 3.246889 13 H 5.646980 5.892789 4.758046 4.328540 3.742243 14 H 5.892935 5.758735 5.111143 4.087247 2.645616 15 H 4.758568 5.111543 4.382152 2.842585 2.718085 11 12 13 14 15 11 H 0.000000 12 O 2.563687 0.000000 13 H 4.267226 2.561186 0.000000 14 H 3.669416 3.076115 1.787488 0.000000 15 H 3.795019 3.150161 1.799081 1.762533 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 2.039795 -0.891180 -0.303785 2 6 0 1.203582 0.301504 0.104488 3 6 0 0.000045 -0.000402 1.012277 4 6 0 -1.203640 -0.301599 0.104390 5 6 0 -2.039330 0.891555 -0.303595 6 1 0 -2.757975 0.604150 -1.073471 7 1 0 -2.576414 1.285285 0.569098 8 1 0 -1.387322 1.695765 -0.665463 9 8 0 -1.416880 -1.431716 -0.288161 10 1 0 0.188640 -0.880386 1.632780 11 1 0 -0.188514 0.879112 1.633463 12 8 0 1.416321 1.431794 -0.287873 13 1 0 2.758423 -0.603219 -1.073467 14 1 0 2.576826 -1.285151 0.568819 15 1 0 1.388094 -1.695448 -0.666127 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0996777 1.9455115 1.5327693 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 295.3809435736 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 121 RedAO= T EigKep= 3.61D-03 NBF= 121 NBsUse= 121 1.00D-06 EigRej= -1.00D+00 NBFU= 121 Initial guess from the checkpoint file: "/scratch/webmo-13362/442362/Gau-12627.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=28192495. 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. SCF Done: E(RB3LYP) = -345.794722186 A.U. after 1 cycles NFock= 1 Conv=0.65D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 121 NBasis= 121 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 121 NOA= 27 NOB= 27 NVA= 94 NVB= 94 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. 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 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=28204654. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 5.29D-15 2.08D-09 XBig12= 5.45D+01 3.84D+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= 1.10D+01 7.86D-01. 45 vectors produced by pass 2 Test12= 5.29D-15 2.08D-09 XBig12= 1.01D-01 5.54D-02. 45 vectors produced by pass 3 Test12= 5.29D-15 2.08D-09 XBig12= 1.65D-04 1.94D-03. 45 vectors produced by pass 4 Test12= 5.29D-15 2.08D-09 XBig12= 1.57D-07 6.42D-05. 22 vectors produced by pass 5 Test12= 5.29D-15 2.08D-09 XBig12= 1.00D-10 2.23D-06. 3 vectors produced by pass 6 Test12= 5.29D-15 2.08D-09 XBig12= 6.39D-14 5.39D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 250 with 48 vectors. Isotropic polarizability for W= 0.000000 56.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.15045 -19.15045 -10.29225 -10.29224 -10.20651 Alpha occ. eigenvalues -- -10.19609 -10.19608 -1.05350 -1.04784 -0.79519 Alpha occ. eigenvalues -- -0.75385 -0.71565 -0.56333 -0.53076 -0.48122 Alpha occ. eigenvalues -- -0.48009 -0.46763 -0.43688 -0.43394 -0.43369 Alpha occ. eigenvalues -- -0.40335 -0.39593 -0.37865 -0.36536 -0.36116 Alpha occ. eigenvalues -- -0.26427 -0.25101 Alpha virt. eigenvalues -- -0.04516 0.00111 0.09300 0.11157 0.13707 Alpha virt. eigenvalues -- 0.13870 0.14843 0.16260 0.16903 0.17013 Alpha virt. eigenvalues -- 0.19768 0.21423 0.26899 0.28881 0.31414 Alpha virt. eigenvalues -- 0.34520 0.49074 0.51280 0.53370 0.55151 Alpha virt. eigenvalues -- 0.55916 0.57674 0.62051 0.63133 0.66281 Alpha virt. eigenvalues -- 0.67977 0.69492 0.71302 0.72325 0.74343 Alpha virt. eigenvalues -- 0.77237 0.80686 0.83143 0.83569 0.87003 Alpha virt. eigenvalues -- 0.88182 0.89691 0.90276 0.91684 0.92908 Alpha virt. eigenvalues -- 0.94661 1.02807 1.04101 1.04805 1.10713 Alpha virt. eigenvalues -- 1.13489 1.14986 1.25770 1.30666 1.33756 Alpha virt. eigenvalues -- 1.40309 1.41676 1.46213 1.59759 1.60870 Alpha virt. eigenvalues -- 1.64260 1.76413 1.77133 1.79433 1.80298 Alpha virt. eigenvalues -- 1.80575 1.85875 1.87502 1.91970 1.92085 Alpha virt. eigenvalues -- 1.94244 1.96585 2.06214 2.06306 2.12741 Alpha virt. eigenvalues -- 2.15308 2.18604 2.22412 2.29176 2.29525 Alpha virt. eigenvalues -- 2.38698 2.39371 2.44854 2.51605 2.59539 Alpha virt. eigenvalues -- 2.62921 2.68450 2.70405 2.94580 2.96491 Alpha virt. eigenvalues -- 2.97173 2.97366 3.93383 4.05486 4.09286 Alpha virt. eigenvalues -- 4.17423 4.34140 4.47285 4.52377 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.338602 0.340633 -0.128394 -0.002089 0.000053 0.000017 2 C 0.340633 4.464528 0.292162 -0.016108 -0.002088 0.000056 3 C -0.128394 0.292162 5.583973 0.292171 -0.128411 0.006095 4 C -0.002089 -0.016108 0.292171 4.464477 0.340607 -0.022731 5 C 0.000053 -0.002088 -0.128411 0.340607 5.338692 0.352351 6 H 0.000017 0.000056 0.006095 -0.022731 0.352351 0.521130 7 H -0.000009 0.000120 0.002170 -0.019824 0.350436 -0.021628 8 H 0.000355 0.002015 0.000215 -0.022307 0.348902 -0.020472 9 O -0.001335 -0.001910 -0.087189 0.582862 -0.075809 0.004001 10 H 0.001541 -0.016882 0.330039 -0.020392 0.005545 -0.000152 11 H 0.005542 -0.020391 0.330053 -0.016878 0.001541 0.000067 12 O -0.075801 0.582798 -0.087191 -0.001915 -0.001341 0.000003 13 H 0.352357 -0.022733 0.006095 0.000056 0.000017 -0.000001 14 H 0.350440 -0.019820 0.002170 0.000120 -0.000009 -0.000000 15 H 0.348915 -0.022314 0.000222 0.002013 0.000354 -0.000010 7 8 9 10 11 12 1 C -0.000009 0.000355 -0.001335 0.001541 0.005542 -0.075801 2 C 0.000120 0.002015 -0.001910 -0.016882 -0.020391 0.582798 3 C 0.002170 0.000215 -0.087189 0.330039 0.330053 -0.087191 4 C -0.019824 -0.022307 0.582862 -0.020392 -0.016878 -0.001915 5 C 0.350436 0.348902 -0.075809 0.005545 0.001541 -0.001341 6 H -0.021628 -0.020472 0.004001 -0.000152 0.000067 0.000003 7 H 0.537101 -0.024796 0.001053 -0.000203 0.000752 0.000044 8 H -0.024796 0.512898 0.001625 0.000171 0.000198 0.007148 9 O 0.001053 0.001625 7.990953 0.001579 0.003044 0.000029 10 H -0.000203 0.000171 0.001579 0.549218 -0.028373 0.003045 11 H 0.000752 0.000198 0.003044 -0.028373 0.549191 0.001573 12 O 0.000044 0.007148 0.000029 0.003045 0.001573 7.991015 13 H -0.000000 -0.000010 0.000003 0.000067 -0.000152 0.004003 14 H 0.000000 -0.000002 0.000044 0.000750 -0.000203 0.001054 15 H -0.000002 -0.000097 0.007123 0.000198 0.000171 0.001624 13 14 15 1 C 0.352357 0.350440 0.348915 2 C -0.022733 -0.019820 -0.022314 3 C 0.006095 0.002170 0.000222 4 C 0.000056 0.000120 0.002013 5 C 0.000017 -0.000009 0.000354 6 H -0.000001 -0.000000 -0.000010 7 H -0.000000 0.000000 -0.000002 8 H -0.000010 -0.000002 -0.000097 9 O 0.000003 0.000044 0.007123 10 H 0.000067 0.000750 0.000198 11 H -0.000152 -0.000203 0.000171 12 O 0.004003 0.001054 0.001624 13 H 0.521116 -0.021624 -0.020477 14 H -0.021624 0.537089 -0.024800 15 H -0.020477 -0.024800 0.512951 Mulliken charges: 1 1 C -0.530828 2 C 0.439935 3 C -0.414179 4 C 0.439939 5 C -0.530840 6 H 0.181275 7 H 0.174784 8 H 0.194157 9 O -0.426073 10 H 0.173848 11 H 0.173866 12 O -0.426088 13 H 0.181283 14 H 0.174791 15 H 0.194129 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.019376 2 C 0.439935 3 C -0.066465 4 C 0.439939 5 C 0.019376 9 O -0.426073 12 O -0.426088 APT charges: 1 1 C -0.112897 2 C 0.824754 3 C -0.327938 4 C 0.824785 5 C -0.112946 6 H 0.011166 7 H 0.021658 8 H 0.051806 9 O -0.645062 10 H 0.012567 11 H 0.012605 12 O -0.645067 13 H 0.011172 14 H 0.021664 15 H 0.051733 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.028328 2 C 0.824754 3 C -0.302766 4 C 0.824785 5 C -0.028316 9 O -0.645062 12 O -0.645067 Electronic spatial extent (au): = 825.5565 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0011 Y= -0.0003 Z= 1.5010 Tot= 1.5010 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.8043 YY= -47.6480 ZZ= -39.8539 XY= -8.4329 XZ= -0.0014 YZ= -0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.9644 YY= -4.8792 ZZ= 2.9149 XY= -8.4329 XZ= -0.0014 YZ= -0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0062 YYY= -0.0017 ZZZ= -0.9687 XYY= 0.0013 XXY= 0.0044 XXZ= 1.5741 XZZ= -0.0002 YZZ= 0.0011 YYZ= 2.6573 XYZ= 2.2279 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -629.7044 YYYY= -289.3077 ZZZZ= -119.2536 XXXY= -7.9360 XXXZ= -0.0040 YYYX= -3.8725 YYYZ= -0.0011 ZZZX= 0.0008 ZZZY= 0.0037 XXYY= -168.0577 XXZZ= -121.0969 YYZZ= -63.3945 XXYZ= -0.0051 YYXZ= -0.0007 ZZXY= 1.6907 N-N= 2.953809435736D+02 E-N=-1.397313100968D+03 KE= 3.426244989732D+02 Exact polarizability: 62.419 -1.271 60.184 0.001 0.000 45.819 Approx polarizability: 77.823 7.778 101.990 0.004 0.003 66.248 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -3.0874 -2.8845 0.0009 0.0011 0.0013 2.4367 Low frequencies --- 48.9761 59.8706 144.3833 Diagonal vibrational polarizability: 131.5891066 3.9527381 57.8946268 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 -- 48.9754 59.8705 144.3833 Red. masses -- 3.9242 4.7269 3.5825 Frc consts -- 0.0055 0.0100 0.0440 IR Inten -- 10.8523 7.2312 0.9767 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 -0.11 -0.05 -0.12 0.04 -0.23 0.18 0.04 0.06 2 6 0.01 0.02 0.00 0.00 0.05 0.01 0.09 0.02 -0.05 3 6 -0.03 0.18 0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.17 4 6 0.01 0.02 -0.00 -0.00 -0.05 0.01 -0.09 -0.02 -0.05 5 6 -0.20 -0.11 0.05 0.12 -0.04 -0.23 -0.18 -0.04 0.06 6 1 -0.20 -0.22 0.10 0.18 -0.10 -0.27 -0.38 -0.10 0.27 7 1 -0.19 -0.17 0.08 0.05 0.09 -0.34 0.05 0.05 0.16 8 1 -0.34 -0.02 -0.01 0.20 -0.12 -0.25 -0.27 -0.08 -0.19 9 8 0.20 0.00 -0.06 -0.11 -0.10 0.22 -0.19 -0.03 0.05 10 1 -0.05 0.27 0.14 0.03 0.00 -0.01 -0.01 0.01 -0.15 11 1 -0.05 0.27 -0.14 -0.03 -0.01 -0.01 0.01 -0.01 -0.15 12 8 0.20 0.00 0.07 0.11 0.10 0.22 0.19 0.03 0.05 13 1 -0.21 -0.22 -0.10 -0.18 0.10 -0.27 0.38 0.10 0.27 14 1 -0.19 -0.17 -0.08 -0.04 -0.09 -0.34 -0.05 -0.05 0.16 15 1 -0.34 -0.02 0.01 -0.20 0.12 -0.25 0.27 0.08 -0.19 4 5 6 A A A Frequencies -- 171.3103 171.5641 321.0812 Red. masses -- 1.0359 1.1081 3.1030 Frc consts -- 0.0179 0.0192 0.1885 IR Inten -- 0.4309 0.1380 0.7754 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 0.03 0.00 0.01 -0.16 -0.00 0.12 2 6 0.01 0.00 -0.00 0.01 -0.00 -0.02 -0.02 0.14 -0.05 3 6 0.01 0.01 -0.00 -0.00 -0.00 -0.03 -0.00 0.00 -0.08 4 6 0.01 0.00 0.00 -0.01 -0.00 -0.02 0.02 -0.14 -0.05 5 6 -0.00 -0.00 0.00 -0.03 0.00 0.01 0.16 0.00 0.12 6 1 0.26 0.08 -0.28 0.19 0.08 -0.23 0.05 0.28 0.12 7 1 -0.34 -0.31 -0.07 -0.31 -0.28 -0.04 0.30 -0.04 0.23 8 1 -0.01 0.18 0.40 -0.04 0.17 0.36 0.29 -0.05 0.22 9 8 -0.01 -0.00 0.03 -0.04 -0.00 0.01 -0.07 -0.12 -0.05 10 1 0.01 0.02 0.01 0.00 -0.00 -0.03 0.17 0.04 -0.08 11 1 0.01 0.02 -0.01 -0.00 -0.00 -0.03 -0.17 -0.04 -0.08 12 8 0.00 -0.00 -0.03 0.04 0.00 0.01 0.07 0.12 -0.05 13 1 0.24 0.07 0.25 -0.23 -0.09 -0.26 -0.05 -0.28 0.12 14 1 -0.30 -0.27 0.06 0.36 0.32 -0.05 -0.30 0.04 0.23 15 1 -0.01 0.16 -0.35 0.05 -0.19 0.41 -0.29 0.05 0.22 7 8 9 A A A Frequencies -- 410.5703 486.0364 497.8821 Red. masses -- 1.8888 4.5998 2.9710 Frc consts -- 0.1876 0.6402 0.4339 IR Inten -- 1.3113 6.5226 0.8423 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.04 -0.06 -0.02 0.13 -0.01 -0.01 0.04 0.00 2 6 -0.05 -0.06 0.01 0.06 0.08 0.16 -0.15 -0.01 -0.19 3 6 -0.11 0.14 0.00 0.00 -0.00 0.23 -0.07 -0.07 0.00 4 6 -0.05 -0.06 -0.01 -0.06 -0.08 0.16 -0.15 -0.01 0.19 5 6 0.07 0.04 0.06 0.02 -0.13 -0.01 -0.01 0.04 -0.00 6 1 0.01 0.28 0.03 0.18 -0.31 -0.10 0.15 0.09 -0.17 7 1 0.16 0.04 0.11 -0.15 0.08 -0.21 -0.14 0.33 -0.22 8 1 0.22 -0.03 0.16 0.09 -0.22 -0.09 0.27 -0.16 0.02 9 8 0.01 -0.07 -0.02 -0.17 0.05 -0.18 0.12 -0.00 -0.01 10 1 -0.16 0.36 0.34 0.16 0.04 0.24 0.12 -0.17 -0.20 11 1 -0.16 0.36 -0.33 -0.16 -0.04 0.24 0.12 -0.17 0.20 12 8 0.01 -0.07 0.02 0.17 -0.05 -0.18 0.13 -0.00 0.01 13 1 0.01 0.28 -0.03 -0.18 0.31 -0.10 0.15 0.09 0.17 14 1 0.16 0.04 -0.11 0.15 -0.08 -0.21 -0.14 0.32 0.22 15 1 0.22 -0.03 -0.16 -0.09 0.22 -0.09 0.27 -0.16 -0.02 10 11 12 A A A Frequencies -- 546.4627 626.3456 789.4372 Red. masses -- 2.7530 2.6332 3.1090 Frc consts -- 0.4844 0.6087 1.1416 IR Inten -- 26.4178 1.3841 0.1903 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.10 0.01 -0.09 0.09 0.01 0.07 -0.12 -0.08 2 6 -0.01 0.03 0.14 -0.18 -0.05 -0.08 -0.01 0.06 -0.08 3 6 -0.10 -0.08 -0.00 -0.00 -0.00 0.04 0.00 -0.00 0.31 4 6 -0.01 0.03 -0.14 0.18 0.05 -0.08 0.01 -0.06 -0.08 5 6 -0.05 0.10 -0.01 0.09 -0.09 0.01 -0.07 0.12 -0.08 6 1 -0.19 0.30 0.05 -0.01 -0.31 0.19 -0.26 0.25 0.04 7 1 0.11 -0.05 0.16 0.13 -0.37 0.17 0.09 -0.14 0.14 8 1 -0.06 0.15 0.07 -0.28 0.16 -0.07 -0.24 0.28 -0.03 9 8 0.10 -0.08 0.11 -0.07 0.07 0.02 -0.03 -0.09 -0.02 10 1 -0.18 -0.32 -0.31 0.03 -0.01 0.01 0.08 0.00 0.29 11 1 -0.18 -0.32 0.31 -0.03 0.01 0.01 -0.08 -0.00 0.29 12 8 0.10 -0.08 -0.11 0.07 -0.07 0.02 0.03 0.09 -0.02 13 1 -0.19 0.30 -0.05 0.01 0.31 0.19 0.26 -0.25 0.04 14 1 0.11 -0.05 -0.16 -0.13 0.37 0.17 -0.09 0.14 0.14 15 1 -0.06 0.15 -0.07 0.28 -0.16 -0.07 0.24 -0.28 -0.03 13 14 15 A A A Frequencies -- 801.5117 901.0576 947.4642 Red. masses -- 3.4500 1.8280 1.6505 Frc consts -- 1.3058 0.8744 0.8730 IR Inten -- 11.0094 25.5824 1.3319 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.15 0.05 -0.00 -0.09 0.01 -0.01 0.11 -0.04 2 6 -0.02 -0.08 0.03 -0.07 0.02 0.05 0.08 -0.05 -0.04 3 6 0.31 -0.00 -0.00 0.10 0.17 0.00 -0.00 -0.00 0.06 4 6 -0.02 -0.08 -0.03 -0.07 0.02 -0.05 -0.08 0.05 -0.04 5 6 -0.13 0.15 -0.05 -0.00 -0.09 -0.01 0.01 -0.11 -0.04 6 1 -0.12 0.24 -0.10 -0.07 0.22 -0.06 -0.14 0.27 -0.04 7 1 -0.14 0.22 -0.09 0.17 -0.07 0.08 0.27 -0.18 0.16 8 1 -0.04 0.08 -0.05 0.22 -0.19 0.16 0.20 -0.16 0.21 9 8 -0.01 -0.09 -0.03 -0.02 0.00 -0.01 0.00 0.03 0.01 10 1 0.38 0.17 0.22 0.19 -0.12 -0.45 -0.35 -0.07 0.07 11 1 0.38 0.17 -0.22 0.19 -0.12 0.45 0.35 0.07 0.07 12 8 -0.01 -0.09 0.03 -0.02 0.00 0.01 -0.00 -0.03 0.01 13 1 -0.12 0.24 0.10 -0.07 0.22 0.06 0.14 -0.27 -0.04 14 1 -0.14 0.22 0.09 0.17 -0.07 -0.08 -0.27 0.18 0.16 15 1 -0.04 0.08 0.05 0.22 -0.19 -0.16 -0.20 0.16 0.21 16 17 18 A A A Frequencies -- 1012.2030 1071.9656 1088.4234 Red. masses -- 1.4714 1.8540 2.0973 Frc consts -- 0.8882 1.2552 1.4639 IR Inten -- 0.6778 8.3644 0.9131 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 -0.09 0.04 0.08 -0.05 -0.08 -0.03 -0.08 2 6 0.06 0.02 0.08 0.03 -0.04 -0.01 0.11 0.02 0.13 3 6 0.02 0.00 0.00 -0.05 0.17 -0.00 0.00 -0.00 -0.09 4 6 0.06 0.02 -0.08 0.03 -0.04 0.01 -0.11 -0.02 0.13 5 6 -0.05 -0.02 0.09 0.04 0.08 0.05 0.08 0.03 -0.08 6 1 0.19 -0.02 -0.14 0.15 -0.31 0.09 -0.15 -0.10 0.19 7 1 -0.19 0.37 -0.19 -0.21 0.06 -0.10 0.13 -0.39 0.15 8 1 0.25 -0.29 -0.01 -0.19 0.16 -0.18 -0.27 0.33 -0.01 9 8 -0.01 0.00 0.02 -0.02 -0.08 -0.03 0.02 0.00 -0.02 10 1 -0.26 -0.05 0.01 0.02 -0.11 -0.42 0.02 0.03 -0.05 11 1 -0.26 -0.05 -0.01 0.02 -0.11 0.42 -0.02 -0.03 -0.05 12 8 -0.01 0.00 -0.02 -0.02 -0.08 0.03 -0.02 -0.00 -0.02 13 1 0.19 -0.02 0.14 0.15 -0.31 -0.09 0.15 0.10 0.19 14 1 -0.19 0.37 0.19 -0.21 0.06 0.10 -0.13 0.39 0.15 15 1 0.25 -0.29 0.01 -0.19 0.16 0.18 0.27 -0.33 -0.01 19 20 21 A A A Frequencies -- 1154.5434 1197.4424 1267.2136 Red. masses -- 1.4103 2.7152 1.4815 Frc consts -- 1.1076 2.2939 1.4017 IR Inten -- 2.1574 195.5138 94.2004 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.03 0.05 -0.08 -0.01 0.07 -0.03 -0.01 -0.02 2 6 0.06 -0.02 -0.05 0.19 -0.07 -0.14 0.07 0.01 0.03 3 6 -0.00 -0.00 0.04 -0.06 0.06 0.00 -0.17 -0.03 -0.00 4 6 -0.06 0.02 -0.05 0.19 -0.07 0.14 0.07 0.01 -0.03 5 6 0.05 0.03 0.05 -0.08 -0.01 -0.07 -0.03 -0.01 0.02 6 1 0.16 -0.31 0.07 -0.22 0.44 -0.10 0.04 0.07 -0.08 7 1 -0.14 0.01 -0.06 0.11 0.10 0.01 0.01 0.10 -0.01 8 1 -0.08 0.05 -0.13 -0.00 0.03 0.13 0.03 -0.06 -0.00 9 8 -0.00 -0.06 -0.01 -0.03 0.01 -0.02 -0.01 -0.00 0.00 10 1 -0.54 -0.13 0.03 -0.28 -0.12 -0.18 0.66 0.13 -0.03 11 1 0.54 0.13 0.03 -0.28 -0.12 0.18 0.66 0.13 0.03 12 8 0.00 0.06 -0.01 -0.03 0.01 0.02 -0.01 -0.00 -0.00 13 1 -0.16 0.31 0.07 -0.22 0.44 0.10 0.04 0.07 0.08 14 1 0.14 -0.01 -0.06 0.11 0.10 -0.01 0.01 0.10 0.01 15 1 0.08 -0.05 -0.13 -0.00 0.03 -0.13 0.03 -0.06 0.00 22 23 24 A A A Frequencies -- 1281.5485 1413.1371 1413.4660 Red. masses -- 1.9544 1.3228 1.2977 Frc consts -- 1.8912 1.5563 1.5275 IR Inten -- 28.1863 5.2641 80.9289 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.03 -0.07 0.08 0.03 -0.06 0.08 0.03 2 6 0.14 -0.07 -0.11 0.03 -0.01 -0.02 0.03 -0.01 -0.02 3 6 -0.00 -0.00 0.05 -0.00 -0.00 0.01 -0.01 0.01 -0.00 4 6 -0.14 0.07 -0.11 -0.03 0.01 -0.02 0.03 -0.01 0.02 5 6 0.04 -0.00 0.03 0.07 -0.08 0.03 -0.06 0.08 -0.03 6 1 0.12 -0.25 0.05 -0.11 0.32 0.03 0.11 -0.32 -0.04 7 1 -0.03 -0.11 0.04 -0.14 0.30 -0.26 0.13 -0.31 0.26 8 1 0.08 -0.08 -0.05 -0.35 0.24 -0.01 0.35 -0.25 0.01 9 8 0.03 0.01 0.03 0.01 0.00 0.00 -0.00 0.00 -0.00 10 1 0.56 0.16 0.12 0.05 0.02 0.02 -0.01 -0.01 -0.02 11 1 -0.55 -0.16 0.12 -0.05 -0.02 0.02 -0.01 -0.01 0.02 12 8 -0.03 -0.01 0.03 -0.01 -0.00 0.00 -0.00 0.00 0.00 13 1 -0.12 0.25 0.05 0.11 -0.32 0.03 0.11 -0.32 0.04 14 1 0.03 0.11 0.04 0.14 -0.31 -0.26 0.13 -0.31 -0.26 15 1 -0.08 0.08 -0.05 0.36 -0.24 -0.01 0.35 -0.25 -0.01 25 26 27 A A A Frequencies -- 1489.1731 1495.6227 1501.0026 Red. masses -- 1.0736 1.0533 1.0507 Frc consts -- 1.4028 1.3882 1.3948 IR Inten -- 5.7000 24.8981 0.9878 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 -0.01 -0.03 -0.01 0.02 0.01 0.01 0.04 2 6 -0.00 -0.01 -0.00 -0.01 0.01 -0.00 0.01 0.00 0.01 3 6 -0.00 0.00 -0.06 0.01 0.00 -0.00 -0.01 -0.00 0.00 4 6 0.00 0.01 -0.00 -0.01 0.01 0.00 0.01 0.00 -0.01 5 6 -0.03 -0.01 -0.01 -0.03 -0.01 -0.02 0.01 0.01 -0.04 6 1 0.16 -0.16 -0.11 0.19 -0.24 -0.12 -0.30 -0.21 0.34 7 1 0.28 0.23 0.07 0.37 0.31 0.09 -0.17 0.11 -0.18 8 1 -0.09 0.15 0.20 -0.12 0.21 0.30 0.21 0.03 0.38 9 8 -0.00 -0.01 -0.00 -0.00 -0.02 -0.00 -0.00 -0.00 0.00 10 1 -0.08 0.28 0.38 -0.02 -0.00 0.00 0.04 0.01 -0.00 11 1 0.08 -0.28 0.38 -0.02 -0.00 -0.00 0.03 0.01 -0.00 12 8 0.00 0.01 -0.00 -0.00 -0.02 0.00 -0.00 -0.00 -0.00 13 1 -0.16 0.16 -0.11 0.19 -0.24 0.12 -0.30 -0.20 -0.33 14 1 -0.28 -0.23 0.07 0.37 0.31 -0.09 -0.16 0.10 0.17 15 1 0.09 -0.15 0.20 -0.12 0.21 -0.30 0.21 0.03 -0.36 28 29 30 A A A Frequencies -- 1501.0585 1503.7639 1800.2716 Red. masses -- 1.0567 1.0732 10.5100 Frc consts -- 1.4029 1.4299 20.0692 IR Inten -- 13.0323 8.6035 298.2621 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.00 -0.04 -0.02 -0.01 -0.00 0.00 -0.04 0.00 2 6 -0.01 -0.01 -0.01 -0.02 0.01 -0.00 0.06 0.50 -0.14 3 6 0.00 0.00 0.02 -0.00 0.00 -0.06 0.04 -0.06 0.00 4 6 0.01 0.01 -0.01 0.02 -0.01 -0.00 0.06 0.50 0.14 5 6 0.01 0.00 -0.04 0.02 0.01 -0.00 0.00 -0.04 -0.00 6 1 -0.22 -0.25 0.28 -0.23 0.08 0.19 -0.07 0.15 0.02 7 1 -0.05 0.18 -0.14 -0.30 -0.16 -0.12 -0.04 -0.14 0.03 8 1 0.16 0.09 0.43 0.15 -0.13 -0.06 0.13 -0.14 -0.05 9 8 -0.00 -0.01 -0.00 -0.00 0.01 0.00 -0.06 -0.32 -0.11 10 1 0.03 -0.09 -0.11 -0.09 0.28 0.38 -0.09 0.04 0.13 11 1 -0.03 0.09 -0.11 0.09 -0.28 0.38 -0.09 0.04 -0.13 12 8 0.00 0.01 -0.00 0.00 -0.01 0.00 -0.06 -0.32 0.11 13 1 0.24 0.26 0.29 0.22 -0.08 0.19 -0.07 0.15 -0.02 14 1 0.06 -0.19 -0.15 0.30 0.16 -0.12 -0.04 -0.14 -0.03 15 1 -0.16 -0.09 0.44 -0.15 0.13 -0.06 0.13 -0.14 0.05 31 32 33 A A A Frequencies -- 1826.5790 3049.5319 3049.6861 Red. masses -- 9.9011 1.0380 1.0381 Frc consts -- 19.4631 5.6873 5.6885 IR Inten -- 19.3436 3.3688 0.5229 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 -0.00 -0.02 0.03 -0.01 -0.02 0.03 -0.01 2 6 -0.09 -0.47 0.16 0.00 0.00 -0.00 0.00 0.00 -0.00 3 6 0.00 -0.00 -0.02 0.00 -0.00 0.00 -0.00 0.00 0.00 4 6 0.09 0.47 0.16 0.00 0.00 0.00 -0.00 -0.00 -0.00 5 6 -0.00 -0.04 -0.00 -0.02 0.03 0.01 0.02 -0.03 -0.01 6 1 -0.05 0.19 -0.01 0.18 0.08 0.19 -0.18 -0.08 -0.20 7 1 -0.02 -0.11 0.03 0.24 -0.17 -0.40 -0.25 0.18 0.41 8 1 0.06 -0.10 -0.07 -0.24 -0.29 0.14 0.25 0.30 -0.14 9 8 -0.06 -0.30 -0.11 -0.00 -0.00 -0.00 0.00 0.00 0.00 10 1 0.24 0.06 -0.01 -0.00 0.01 -0.01 -0.01 0.03 -0.02 11 1 -0.24 -0.06 -0.01 -0.00 0.01 0.01 0.01 -0.03 -0.02 12 8 0.06 0.30 -0.11 -0.00 -0.00 0.00 -0.00 -0.00 0.00 13 1 0.05 -0.19 -0.01 0.18 0.08 -0.20 0.17 0.08 -0.19 14 1 0.02 0.11 0.03 0.25 -0.18 0.41 0.25 -0.17 0.40 15 1 -0.06 0.10 -0.07 -0.25 -0.30 -0.14 -0.24 -0.29 -0.14 34 35 36 A A A Frequencies -- 3088.8069 3109.6268 3109.9162 Red. masses -- 1.0563 1.0984 1.0982 Frc consts -- 5.9376 6.2581 6.2580 IR Inten -- 3.0106 1.0762 6.6865 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 -0.02 -0.05 0.03 0.01 0.04 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 -0.07 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 -0.00 -0.00 0.00 -0.03 -0.01 0.04 -0.04 -0.02 0.05 6 1 -0.02 -0.01 -0.02 -0.06 -0.02 -0.05 -0.07 -0.03 -0.06 7 1 -0.00 0.00 0.00 0.20 -0.16 -0.33 0.24 -0.19 -0.40 8 1 0.03 0.03 -0.02 0.28 0.35 -0.15 0.34 0.42 -0.18 9 8 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 10 1 0.12 -0.57 0.39 -0.00 0.01 -0.01 -0.01 0.03 -0.02 11 1 -0.12 0.57 0.39 -0.00 0.01 0.01 0.01 -0.03 -0.02 12 8 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 13 1 0.02 0.01 -0.02 -0.07 -0.03 0.06 0.06 0.02 -0.05 14 1 0.00 -0.00 0.00 0.24 -0.19 0.40 -0.20 0.16 -0.33 15 1 -0.03 -0.03 -0.02 0.34 0.42 0.18 -0.28 -0.35 -0.15 37 38 39 A A A Frequencies -- 3153.4080 3169.4577 3169.5388 Red. masses -- 1.1096 1.1032 1.1029 Frc consts -- 6.5007 6.5295 6.5281 IR Inten -- 7.2878 9.0677 7.9475 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 -0.04 -0.03 0.04 0.04 0.03 -0.04 2 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 3 6 0.02 -0.09 -0.00 0.00 -0.01 -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 0.00 0.00 0.00 -0.04 -0.03 -0.04 -0.04 -0.03 -0.04 6 1 -0.04 -0.02 -0.04 0.43 0.17 0.46 0.42 0.17 0.45 7 1 -0.00 0.00 0.01 -0.08 0.05 0.12 -0.08 0.05 0.11 8 1 -0.01 -0.02 0.01 0.14 0.17 -0.09 0.14 0.17 -0.08 9 8 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.12 0.56 -0.40 -0.01 0.05 -0.03 -0.00 -0.01 0.01 11 1 -0.12 0.56 0.40 -0.01 0.05 0.03 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 -0.04 -0.02 0.04 0.42 0.17 -0.45 -0.43 -0.18 0.46 14 1 -0.00 0.00 -0.01 -0.08 0.05 -0.11 0.08 -0.05 0.12 15 1 -0.01 -0.02 -0.01 0.13 0.17 0.08 -0.14 -0.17 -0.09 ------------------- - 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 -- 440.215388 927.643563 1177.438257 X 0.993989 -0.109477 -0.000010 Y 0.109477 0.993989 -0.000014 Z 0.000012 0.000012 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.19675 0.09337 0.07356 Rotational constants (GHZ): 4.09968 1.94551 1.53277 Zero-point vibrational energy 322042.7 (Joules/Mol) 76.97006 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 70.46 86.14 207.74 246.48 246.84 (Kelvin) 461.96 590.72 699.30 716.34 786.24 901.17 1135.82 1153.20 1296.42 1363.19 1456.33 1542.32 1566.00 1661.13 1722.85 1823.24 1843.86 2033.19 2033.66 2142.59 2151.87 2159.61 2159.69 2163.58 2590.19 2628.04 4387.60 4387.82 4444.10 4474.06 4474.48 4537.05 4560.14 4560.26 Zero-point correction= 0.122660 (Hartree/Particle) Thermal correction to Energy= 0.130953 Thermal correction to Enthalpy= 0.131897 Thermal correction to Gibbs Free Energy= 0.089141 Sum of electronic and zero-point Energies= -345.672063 Sum of electronic and thermal Energies= -345.663769 Sum of electronic and thermal Enthalpies= -345.662825 Sum of electronic and thermal Free Energies= -345.705581 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 82.174 27.923 89.987 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.720 Rotational 0.889 2.981 27.666 Vibrational 80.397 21.962 22.602 Vibration 1 0.595 1.978 4.858 Vibration 2 0.597 1.973 4.461 Vibration 3 0.616 1.909 2.745 Vibration 4 0.626 1.878 2.421 Vibration 5 0.626 1.877 2.418 Vibration 6 0.707 1.633 1.305 Vibration 7 0.775 1.447 0.925 Vibration 8 0.842 1.281 0.694 Vibration 9 0.853 1.255 0.663 Vibration 10 0.902 1.147 0.552 Q Log10(Q) Ln(Q) Total Bot 0.994994D-41 -41.002180 -94.411008 Total V=0 0.261378D+16 15.417268 35.499573 Vib (Bot) 0.101903D-53 -53.991813 -124.320743 Vib (Bot) 1 0.422137D+01 0.625453 1.440159 Vib (Bot) 2 0.344920D+01 0.537719 1.238144 Vib (Bot) 3 0.140661D+01 0.148175 0.341185 Vib (Bot) 4 0.117587D+01 0.070361 0.162011 Vib (Bot) 5 0.117404D+01 0.069682 0.160448 Vib (Bot) 6 0.585088D+00 -0.232779 -0.535994 Vib (Bot) 7 0.430734D+00 -0.365791 -0.842265 Vib (Bot) 8 0.342316D+00 -0.465572 -1.072020 Vib (Bot) 9 0.330724D+00 -0.480534 -1.106471 Vib (Bot) 10 0.288153D+00 -0.540378 -1.244265 Vib (V=0) 0.267692D+03 2.427635 5.589837 Vib (V=0) 1 0.475088D+01 0.676774 1.558329 Vib (V=0) 2 0.398526D+01 0.600456 1.382602 Vib (V=0) 3 0.199284D+01 0.299472 0.689559 Vib (V=0) 4 0.177776D+01 0.249874 0.575356 Vib (V=0) 5 0.177607D+01 0.249461 0.574405 Vib (V=0) 6 0.126963D+01 0.103677 0.238724 Vib (V=0) 7 0.115995D+01 0.064439 0.148375 Vib (V=0) 8 0.110595D+01 0.043737 0.100708 Vib (V=0) 9 0.109948D+01 0.041188 0.094839 Vib (V=0) 10 0.107709D+01 0.032252 0.074262 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.393365D+08 7.594795 17.487663 Rotational 0.248221D+06 5.394838 12.422073 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008407 -0.000001342 0.000006093 2 6 -0.000002334 -0.000005651 -0.000008268 3 6 0.000004501 -0.000006342 0.000002005 4 6 -0.000015599 0.000006088 0.000008517 5 6 0.000016623 0.000008827 0.000002188 6 1 -0.000002992 -0.000001877 -0.000000714 7 1 -0.000003198 -0.000000557 -0.000000488 8 1 -0.000004682 -0.000003156 -0.000005137 9 8 0.000000696 -0.000004823 -0.000008567 10 1 0.000003312 0.000004062 0.000005966 11 1 0.000002795 0.000006542 -0.000001070 12 8 0.000001067 -0.000002852 0.000001610 13 1 -0.000000855 0.000002091 -0.000003441 14 1 -0.000002121 0.000001941 -0.000000794 15 1 -0.000005621 -0.000002953 0.000002100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016623 RMS 0.000005514 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000015697 RMS 0.000003795 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 --- 0.00110 0.00158 0.00250 0.00440 0.02731 Eigenvalues --- 0.02856 0.04950 0.05097 0.05589 0.05590 Eigenvalues --- 0.05825 0.05832 0.06997 0.10517 0.12495 Eigenvalues --- 0.12501 0.12707 0.12963 0.13391 0.13623 Eigenvalues --- 0.15316 0.18232 0.20647 0.21040 0.22348 Eigenvalues --- 0.27755 0.28638 0.29900 0.30479 0.33658 Eigenvalues --- 0.33660 0.34331 0.34422 0.34663 0.34731 Eigenvalues --- 0.35374 0.35387 0.85805 0.86925 Angle between quadratic step and forces= 74.16 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00062921 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85870 -0.00000 0.00000 -0.00003 -0.00003 2.85866 R2 2.06297 0.00000 0.00000 0.00001 0.00001 2.06298 R3 2.07445 0.00000 0.00000 -0.00001 -0.00001 2.07444 R4 2.07255 -0.00000 0.00000 0.00000 0.00000 2.07255 R5 2.90534 0.00000 0.00000 0.00004 0.00004 2.90538 R6 2.29643 0.00000 0.00000 -0.00000 -0.00000 2.29643 R7 2.90541 -0.00001 0.00000 -0.00003 -0.00003 2.90538 R8 2.06574 0.00000 0.00000 0.00001 0.00001 2.06575 R9 2.06575 0.00000 0.00000 -0.00000 -0.00000 2.06575 R10 2.85870 -0.00001 0.00000 -0.00004 -0.00004 2.85866 R11 2.29641 0.00001 0.00000 0.00002 0.00002 2.29643 R12 2.06297 0.00000 0.00000 0.00000 0.00000 2.06298 R13 2.07446 -0.00000 0.00000 -0.00002 -0.00002 2.07444 R14 2.07252 0.00000 0.00000 0.00003 0.00003 2.07255 A1 1.92431 0.00000 0.00000 0.00002 0.00002 1.92433 A2 1.91648 0.00000 0.00000 0.00008 0.00008 1.91656 A3 1.91650 -0.00000 0.00000 -0.00011 -0.00011 1.91640 A4 1.91036 -0.00000 0.00000 0.00003 0.00003 1.91038 A5 1.93014 -0.00000 0.00000 -0.00005 -0.00005 1.93010 A6 1.86516 0.00000 0.00000 0.00003 0.00003 1.86519 A7 2.02334 0.00000 0.00000 0.00001 0.00001 2.02335 A8 2.15245 0.00000 0.00000 0.00003 0.00003 2.15248 A9 2.10636 -0.00000 0.00000 -0.00005 -0.00005 2.10632 A10 1.87829 -0.00002 0.00000 -0.00015 -0.00015 1.87814 A11 1.93712 0.00001 0.00000 0.00005 0.00005 1.93717 A12 1.88869 0.00000 0.00000 0.00003 0.00003 1.88872 A13 1.88868 0.00000 0.00000 0.00004 0.00004 1.88872 A14 1.93706 0.00001 0.00000 0.00011 0.00011 1.93717 A15 1.93358 -0.00001 0.00000 -0.00008 -0.00008 1.93350 A16 2.02332 0.00000 0.00000 0.00003 0.00003 2.02335 A17 2.10635 -0.00000 0.00000 -0.00003 -0.00003 2.10632 A18 2.15249 -0.00000 0.00000 -0.00001 -0.00001 2.15248 A19 1.92432 0.00000 0.00000 0.00001 0.00001 1.92433 A20 1.91640 0.00000 0.00000 0.00016 0.00016 1.91656 A21 1.91657 -0.00001 0.00000 -0.00017 -0.00017 1.91640 A22 1.91027 0.00000 0.00000 0.00012 0.00012 1.91038 A23 1.93020 -0.00000 0.00000 -0.00010 -0.00010 1.93010 A24 1.86519 0.00000 0.00000 -0.00000 -0.00000 1.86519 D1 2.97492 0.00000 0.00000 0.00082 0.00082 2.97574 D2 -0.11812 0.00000 0.00000 0.00094 0.00094 -0.11718 D3 -1.20200 -0.00000 0.00000 0.00092 0.00092 -1.20108 D4 1.98815 0.00000 0.00000 0.00103 0.00103 1.98919 D5 0.84396 0.00000 0.00000 0.00093 0.00093 0.84490 D6 -2.24907 0.00000 0.00000 0.00105 0.00105 -2.24802 D7 -1.55516 0.00000 0.00000 -0.00000 -0.00000 -1.55516 D8 0.50841 0.00000 0.00000 -0.00002 -0.00002 0.50839 D9 2.63355 -0.00000 0.00000 -0.00007 -0.00007 2.63348 D10 1.53925 0.00000 0.00000 -0.00011 -0.00011 1.53914 D11 -2.68036 0.00000 0.00000 -0.00013 -0.00013 -2.68049 D12 -0.55522 -0.00000 0.00000 -0.00018 -0.00018 -0.55540 D13 -1.55445 0.00000 0.00000 -0.00071 -0.00071 -1.55516 D14 1.54004 -0.00000 0.00000 -0.00089 -0.00089 1.53914 D15 2.63420 -0.00000 0.00000 -0.00071 -0.00071 2.63349 D16 -0.55450 -0.00000 0.00000 -0.00090 -0.00090 -0.55540 D17 0.50910 -0.00000 0.00000 -0.00070 -0.00070 0.50840 D18 -2.67960 -0.00000 0.00000 -0.00089 -0.00089 -2.68049 D19 2.97475 -0.00000 0.00000 0.00099 0.00099 2.97574 D20 -1.20232 0.00000 0.00000 0.00124 0.00124 -1.20108 D21 0.84367 0.00000 0.00000 0.00123 0.00123 0.84490 D22 -0.11836 -0.00000 0.00000 0.00118 0.00118 -0.11718 D23 1.98776 0.00000 0.00000 0.00143 0.00143 1.98919 D24 -2.24944 0.00000 0.00000 0.00142 0.00142 -2.24802 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001987 0.001800 NO RMS Displacement 0.000629 0.001200 YES Predicted change in Energy=-1.779760D-08 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5127 -DE/DX = 0.0 ! ! R2 R(1,13) 1.0917 -DE/DX = 0.0 ! ! R3 R(1,14) 1.0977 -DE/DX = 0.0 ! ! R4 R(1,15) 1.0967 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5375 -DE/DX = 0.0 ! ! R6 R(2,12) 1.2152 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5375 -DE/DX = 0.0 ! ! R8 R(3,10) 1.0931 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0931 -DE/DX = 0.0 ! ! R10 R(4,5) 1.5127 -DE/DX = 0.0 ! ! R11 R(4,9) 1.2152 -DE/DX = 0.0 ! ! R12 R(5,6) 1.0917 -DE/DX = 0.0 ! ! R13 R(5,7) 1.0977 -DE/DX = 0.0 ! ! R14 R(5,8) 1.0967 -DE/DX = 0.0 ! ! A1 A(2,1,13) 110.256 -DE/DX = 0.0 ! ! A2 A(2,1,14) 109.8109 -DE/DX = 0.0 ! ! A3 A(2,1,15) 109.8016 -DE/DX = 0.0 ! ! A4 A(13,1,14) 109.4568 -DE/DX = 0.0 ! ! A5 A(13,1,15) 110.5863 -DE/DX = 0.0 ! ! A6 A(14,1,15) 106.8675 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.9295 -DE/DX = 0.0 ! ! A8 A(1,2,12) 123.3282 -DE/DX = 0.0 ! ! A9 A(3,2,12) 120.683 -DE/DX = 0.0 ! ! A10 A(2,3,4) 107.6096 -DE/DX = 0.0 ! ! A11 A(2,3,10) 110.9917 -DE/DX = 0.0 ! ! A12 A(2,3,11) 108.2155 -DE/DX = 0.0 ! ! A13 A(4,3,10) 108.2155 -DE/DX = 0.0 ! ! A14 A(4,3,11) 110.9917 -DE/DX = 0.0 ! ! A15 A(10,3,11) 110.7815 -DE/DX = 0.0 ! ! A16 A(3,4,5) 115.9295 -DE/DX = 0.0 ! ! A17 A(3,4,9) 120.683 -DE/DX = 0.0 ! ! A18 A(5,4,9) 123.3282 -DE/DX = 0.0 ! ! A19 A(4,5,6) 110.256 -DE/DX = 0.0 ! ! A20 A(4,5,7) 109.8109 -DE/DX = 0.0 ! ! A21 A(4,5,8) 109.8015 -DE/DX = 0.0 ! ! A22 A(6,5,7) 109.4568 -DE/DX = 0.0 ! ! A23 A(6,5,8) 110.5863 -DE/DX = 0.0 ! ! A24 A(7,5,8) 106.8675 -DE/DX = 0.0 ! ! D1 D(13,1,2,3) 170.4972 -DE/DX = 0.0 ! ! D2 D(13,1,2,12) -6.7138 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) -68.8169 -DE/DX = 0.0 ! ! D4 D(14,1,2,12) 113.9721 -DE/DX = 0.0 ! ! D5 D(15,1,2,3) 48.409 -DE/DX = 0.0 ! ! D6 D(15,1,2,12) -128.8021 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -89.1043 -DE/DX = 0.0 ! ! D8 D(1,2,3,10) 29.1288 -DE/DX = 0.0 ! ! D9 D(1,2,3,11) 150.8875 -DE/DX = 0.0 ! ! D10 D(12,2,3,4) 88.1861 -DE/DX = 0.0 ! ! D11 D(12,2,3,10) -153.5808 -DE/DX = 0.0 ! ! D12 D(12,2,3,11) -31.8221 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -89.104 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) 88.1864 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 150.8877 -DE/DX = 0.0 ! ! D16 D(10,3,4,9) -31.8218 -DE/DX = 0.0 ! ! D17 D(11,3,4,5) 29.129 -DE/DX = 0.0 ! ! D18 D(11,3,4,9) -153.5805 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 170.4973 -DE/DX = 0.0 ! ! D20 D(3,4,5,7) -68.8168 -DE/DX = 0.0 ! ! D21 D(3,4,5,8) 48.4091 -DE/DX = 0.0 ! ! D22 D(9,4,5,6) -6.7137 -DE/DX = 0.0 ! ! D23 D(9,4,5,7) 113.9722 -DE/DX = 0.0 ! ! D24 D(9,4,5,8) -128.8019 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.590550D+00 0.150103D+01 0.500690D+01 x 0.307394D+00 0.781317D+00 0.260619D+01 y 0.470829D+00 0.119673D+01 0.399185D+01 z 0.180497D+00 0.458777D+00 0.153032D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.561407D+02 0.831919D+01 0.925635D+01 aniso 0.157572D+02 0.233498D+01 0.259801D+01 xx 0.561337D+02 0.831815D+01 0.925520D+01 yx -0.619703D+01 -0.918306D+00 -0.102175D+01 yy 0.516955D+02 0.766048D+01 0.852344D+01 zx -0.142087D+01 -0.210552D+00 -0.234271D+00 zy -0.474875D+01 -0.703692D+00 -0.782963D+00 zz 0.605928D+02 0.897893D+01 0.999041D+01 ---------------------------------------------------------------------- Dipole orientation: 6 0.01327086 0.01079063 0.10080657 6 -1.49660076 -2.29131272 0.87071510 6 -0.12548973 -4.19492162 2.58458636 6 1.24413198 -6.09665093 0.86732860 6 -0.26708591 -8.39697848 0.09473505 1 0.73947699 -9.45689185 -1.36103804 1 -0.58301676 -9.61635472 1.74298047 1 -2.13473552 -7.81348681 -0.58846074 8 3.37733728 -5.68095029 0.12561774 1 1.28797960 -3.24988973 3.75775132 1 -1.53792074 -5.14136723 3.75787550 8 -3.62990979 -2.70687215 0.12915693 1 -0.99455103 1.07252185 -1.35276408 1 0.32999427 1.22770764 1.75069437 1 1.88066953 -0.57107050 -0.58455578 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.590550D+00 0.150103D+01 0.500690D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.590550D+00 0.150103D+01 0.500690D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.561407D+02 0.831919D+01 0.925635D+01 aniso 0.157572D+02 0.233498D+01 0.259801D+01 xx 0.596163D+02 0.883423D+01 0.982940D+01 yx 0.155918D+00 0.231046D-01 0.257073D-01 yy 0.629865D+02 0.933363D+01 0.103851D+02 zx -0.203244D-02 -0.301176D-03 -0.335103D-03 zy 0.141310D-01 0.209399D-02 0.232988D-02 zz 0.458192D+02 0.678971D+01 0.755457D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\Freq\RB3LYP\6-31G(d)\C5H8O2\BESSELMAN\05-Jan-2020 \0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Fr eq\\C5H8O2 2,4-pentandione\\0,1\C,0.031517297,0.0432281461,0.008096333 7\C,-0.002389948,-0.0031307811,1.5197631569\C,1.3648705647,-0.02759824 57,2.2224212028\C,1.7860938551,-1.4988905776,2.3697507706\C,1.32644473 11,-2.1953190695,3.6315572158\H,1.525847531,-3.2666294969,3.5660223401 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ASKING FOR EFFICIENCY AND ADAPTABILITY IN THE SAME PROGRAM IS LIKE ASKING FOR A BEAUTIFUL AND MODEST WIFE ... WE'LL PROBABLY HAVE TO SETTLE FOR ONE OR THE OTHER. -- THE PSYCHOLOGY OF COMPUTER PROGRAMMING GERALD M. WEINBERG Job cpu time: 0 days 0 hours 8 minutes 39.8 seconds. Elapsed time: 0 days 0 hours 8 minutes 39.9 seconds. File lengths (MBytes): RWF= 31 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Sun Jan 5 13:41:02 2020.