Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/442365/Gau-13133.inp" -scrdir="/scratch/webmo-13362/442365/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 13134. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). 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The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 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 enol Cs ------------------------------ 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 5 A7 6 D6 0 H 9 B9 4 A8 5 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 1.51487 B2 1.44491 B3 1.37228 B4 1.49771 B5 1.09598 B6 1.09212 B7 1.09598 B8 1.3283 B9 1.00896 B10 1.08372 B11 1.24992 B12 1.0915 B13 1.0969 B14 1.0969 A1 118.61706 A2 120.63169 A3 124.10702 A4 109.85115 A5 111.61839 A6 109.85115 A7 113.59848 A8 105.69587 A9 119.91362 A10 119.52946 A11 109.70784 A12 110.44561 A13 110.44561 D1 180. D2 -180. D3 -121.3289 D4 0. D5 121.3289 D6 58.6711 D7 -180. D8 0. D9 -180. D10 180. D11 -60.12691 D12 60.12691 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5149 estimate D2E/DX2 ! ! R2 R(1,13) 1.0915 estimate D2E/DX2 ! ! R3 R(1,14) 1.0969 estimate D2E/DX2 ! ! R4 R(1,15) 1.0969 estimate D2E/DX2 ! ! R5 R(2,3) 1.4449 estimate D2E/DX2 ! ! R6 R(2,12) 1.2499 estimate D2E/DX2 ! ! R7 R(3,4) 1.3723 estimate D2E/DX2 ! ! R8 R(3,11) 1.0837 estimate D2E/DX2 ! ! R9 R(4,5) 1.4977 estimate D2E/DX2 ! ! R10 R(4,9) 1.3283 estimate D2E/DX2 ! ! R11 R(5,6) 1.096 estimate D2E/DX2 ! ! R12 R(5,7) 1.0921 estimate D2E/DX2 ! ! R13 R(5,8) 1.096 estimate D2E/DX2 ! ! R14 R(9,10) 1.009 estimate D2E/DX2 ! ! A1 A(2,1,13) 109.7078 estimate D2E/DX2 ! ! A2 A(2,1,14) 110.4456 estimate D2E/DX2 ! ! A3 A(2,1,15) 110.4456 estimate D2E/DX2 ! ! A4 A(13,1,14) 108.7578 estimate D2E/DX2 ! ! A5 A(13,1,15) 108.7578 estimate D2E/DX2 ! ! A6 A(14,1,15) 108.6828 estimate D2E/DX2 ! ! A7 A(1,2,3) 118.6171 estimate D2E/DX2 ! ! A8 A(1,2,12) 119.5295 estimate D2E/DX2 ! ! A9 A(3,2,12) 121.8535 estimate D2E/DX2 ! ! A10 A(2,3,4) 120.6317 estimate D2E/DX2 ! ! A11 A(2,3,11) 119.9136 estimate D2E/DX2 ! ! A12 A(4,3,11) 119.4547 estimate D2E/DX2 ! ! A13 A(3,4,5) 124.107 estimate D2E/DX2 ! ! A14 A(3,4,9) 122.2945 estimate D2E/DX2 ! ! A15 A(5,4,9) 113.5985 estimate D2E/DX2 ! ! A16 A(4,5,6) 109.8512 estimate D2E/DX2 ! ! A17 A(4,5,7) 111.6184 estimate D2E/DX2 ! ! A18 A(4,5,8) 109.8512 estimate D2E/DX2 ! ! A19 A(6,5,7) 109.2411 estimate D2E/DX2 ! ! A20 A(6,5,8) 106.9195 estimate D2E/DX2 ! ! A21 A(7,5,8) 109.2411 estimate D2E/DX2 ! ! A22 A(4,9,10) 105.6959 estimate D2E/DX2 ! ! D1 D(13,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(13,1,2,12) 0.0 estimate D2E/DX2 ! ! D3 D(14,1,2,3) -60.1269 estimate D2E/DX2 ! ! D4 D(14,1,2,12) 119.8731 estimate D2E/DX2 ! ! D5 D(15,1,2,3) 60.1269 estimate D2E/DX2 ! ! D6 D(15,1,2,12) -119.8731 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D8 D(1,2,3,11) 0.0 estimate D2E/DX2 ! ! D9 D(12,2,3,4) 0.0 estimate D2E/DX2 ! ! D10 D(12,2,3,11) 180.0 estimate D2E/DX2 ! ! D11 D(2,3,4,5) -180.0 estimate D2E/DX2 ! ! D12 D(2,3,4,9) 0.0 estimate D2E/DX2 ! ! D13 D(11,3,4,5) 0.0 estimate D2E/DX2 ! ! D14 D(11,3,4,9) -180.0 estimate D2E/DX2 ! ! D15 D(3,4,5,6) -121.3289 estimate D2E/DX2 ! ! D16 D(3,4,5,7) 0.0 estimate D2E/DX2 ! ! D17 D(3,4,5,8) 121.3289 estimate D2E/DX2 ! ! D18 D(9,4,5,6) 58.6711 estimate D2E/DX2 ! ! D19 D(9,4,5,7) 180.0 estimate D2E/DX2 ! ! D20 D(9,4,5,8) -58.6711 estimate D2E/DX2 ! ! D21 D(3,4,9,10) 0.0 estimate D2E/DX2 ! ! D22 D(5,4,9,10) 180.0 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= 68 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 1.514872 3 6 0 1.268403 0.000000 2.206918 4 6 0 1.316645 0.000000 3.578353 5 6 0 2.585492 0.000000 4.374064 6 1 0 2.616026 -0.880550 5.025880 7 1 0 3.465785 0.000000 3.727679 8 1 0 2.616026 0.880550 5.025880 9 8 0 0.219460 -0.000000 4.327058 10 1 0 -0.553504 -0.000000 3.678579 11 1 0 2.192731 0.000000 1.641170 12 8 0 -1.087557 0.000000 2.130921 13 1 0 -1.027566 0.000000 -0.368080 14 1 0 0.511927 0.891238 -0.383167 15 1 0 0.511927 -0.891238 -0.383167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514872 0.000000 3 C 2.545453 1.444913 0.000000 4 C 3.812894 2.447756 1.372283 0.000000 5 C 5.081063 3.854834 2.535990 1.497707 0.000000 6 H 5.733971 4.466110 3.246229 2.135203 1.095976 7 H 5.089917 4.111956 2.672303 2.154321 1.092122 8 H 5.733971 4.466110 3.246229 2.135203 1.095976 9 O 4.332620 2.820736 2.365434 1.328298 2.366498 10 H 3.719988 2.233382 2.342036 1.872833 3.215120 11 H 2.738888 2.196365 1.083722 2.126077 2.760973 12 O 2.392405 1.249919 2.357186 2.806288 4.303833 13 H 1.091501 2.145088 3.449941 4.590170 5.961721 14 H 1.096901 2.158455 2.841672 4.139507 5.265474 15 H 1.096901 2.158455 2.841672 4.139507 5.265474 6 7 8 9 10 6 H 0.000000 7 H 1.784036 0.000000 8 H 1.761099 1.784036 0.000000 9 O 2.647121 3.301194 2.647121 0.000000 10 H 3.554787 4.019589 3.554787 1.008960 0.000000 11 H 3.522898 2.444215 3.522898 3.332836 3.419480 12 O 4.782540 4.825201 4.782540 2.555644 1.637211 13 H 6.568557 6.079922 6.568557 4.857921 4.074332 14 H 6.068299 5.139906 5.803890 4.802714 4.292695 15 H 5.803890 5.139906 6.068299 4.802714 4.292695 11 12 13 14 15 11 H 0.000000 12 O 3.316647 0.000000 13 H 3.795708 2.499721 0.000000 14 H 2.778011 3.110192 1.778924 0.000000 15 H 2.778011 3.110192 1.778924 1.782475 0.000000 Stoichiometry C5H8O2 Framework group CS[SG(C5H4O2),X(H4)] Deg. of freedom 25 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.544950 0.787133 -0.000000 2 6 0 1.246818 0.006307 -0.000000 3 6 0 0.000000 0.736525 0.000000 4 6 0 -1.200084 0.070972 0.000000 5 6 0 -2.535963 0.748138 0.000000 6 1 0 -3.110260 0.438331 0.880550 7 1 0 -2.435798 1.835656 0.000000 8 1 0 -3.110260 0.438331 -0.880550 9 8 0 -1.276135 -1.255146 0.000000 10 1 0 -0.322019 -1.583267 0.000000 11 1 0 0.008368 1.820215 0.000000 12 8 0 1.279481 -1.243185 -0.000000 13 1 0 3.390017 0.096309 -0.000000 14 1 0 2.609428 1.423316 -0.891238 15 1 0 2.609428 1.423316 0.891238 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7960874 1.7008702 1.3369992 Standard basis: 6-31G(d) (6D, 7F) There are 89 symmetry adapted cartesian basis functions of A' symmetry. There are 32 symmetry adapted cartesian basis functions of A" symmetry. There are 89 symmetry adapted basis functions of A' symmetry. There are 32 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 297.2609295764 Hartrees. NAtoms= 15 NActive= 15 NUniq= 13 SFac= 1.33D+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= 1.70D-03 NBF= 89 32 NBsUse= 121 1.00D-06 EigRej= -1.00D+00 NBFU= 89 32 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. Initial guess 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 of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=41594538. 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) = -345.799805573 A.U. after 15 cycles NFock= 15 Conv=0.36D-08 -V/T= 2.0093 ********************************************************************** 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 -- -19.17636 -19.13610 -10.27618 -10.27399 -10.19831 Alpha occ. eigenvalues -- -10.18822 -10.17883 -1.07249 -1.02396 -0.79438 Alpha occ. eigenvalues -- -0.75159 -0.71087 -0.59911 -0.56779 -0.49282 Alpha occ. eigenvalues -- -0.47364 -0.45237 -0.43598 -0.42354 -0.41814 Alpha occ. eigenvalues -- -0.41035 -0.38328 -0.37715 -0.36326 -0.34967 Alpha occ. eigenvalues -- -0.25360 -0.23799 Alpha virt. eigenvalues -- -0.04120 0.07286 0.09717 0.11577 0.12956 Alpha virt. eigenvalues -- 0.15148 0.16894 0.16946 0.18496 0.18513 Alpha virt. eigenvalues -- 0.22541 0.23306 0.27171 0.34237 0.39123 Alpha virt. eigenvalues -- 0.42230 0.51292 0.53122 0.54495 0.54769 Alpha virt. eigenvalues -- 0.57304 0.58681 0.59944 0.60345 0.64818 Alpha virt. eigenvalues -- 0.66510 0.66641 0.70580 0.71941 0.74204 Alpha virt. eigenvalues -- 0.78785 0.84219 0.85534 0.86880 0.88839 Alpha virt. eigenvalues -- 0.89424 0.91932 0.93260 0.94464 0.96358 Alpha virt. eigenvalues -- 0.98124 1.01905 1.06044 1.10091 1.13687 Alpha virt. eigenvalues -- 1.18575 1.21097 1.24911 1.31142 1.36357 Alpha virt. eigenvalues -- 1.41765 1.42890 1.48276 1.48475 1.62978 Alpha virt. eigenvalues -- 1.69307 1.73268 1.74355 1.77962 1.79186 Alpha virt. eigenvalues -- 1.81563 1.87677 1.88424 1.91550 1.93365 Alpha virt. eigenvalues -- 1.96401 1.98606 2.05985 2.14160 2.15033 Alpha virt. eigenvalues -- 2.18476 2.21261 2.29355 2.33539 2.36531 Alpha virt. eigenvalues -- 2.37967 2.38086 2.49341 2.49416 2.62063 Alpha virt. eigenvalues -- 2.64650 2.72268 2.76880 2.88293 2.93856 Alpha virt. eigenvalues -- 2.97314 3.23656 3.95964 4.01103 4.13942 Alpha virt. eigenvalues -- 4.22335 4.26186 4.46653 4.56048 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.298892 0.347359 -0.110563 0.004715 -0.000235 0.000003 2 C 0.347359 4.449777 0.386586 -0.016776 0.003350 -0.000103 3 C -0.110563 0.386586 5.333373 0.543539 -0.060552 0.000298 4 C 0.004715 -0.016776 0.543539 4.459666 0.374880 -0.023155 5 C -0.000235 0.003350 -0.060552 0.374880 5.186147 0.358164 6 H 0.000003 -0.000103 0.000298 -0.023155 0.358164 0.532710 7 H 0.000006 0.000339 0.001249 -0.030314 0.365668 -0.024732 8 H 0.000003 -0.000103 0.000298 -0.023155 0.358164 -0.028345 9 O -0.000145 -0.003226 -0.056627 0.364794 -0.074164 0.001608 10 H 0.002774 -0.005827 -0.023346 -0.018804 0.005195 -0.000021 11 H -0.000367 -0.032283 0.346898 -0.030079 -0.004278 0.000090 12 O -0.074822 0.487042 -0.084680 -0.001790 0.000103 0.000011 13 H 0.350655 -0.020656 0.005478 -0.000102 0.000002 -0.000000 14 H 0.356590 -0.023855 0.002640 -0.000053 0.000004 -0.000000 15 H 0.356590 -0.023855 0.002640 -0.000053 0.000004 -0.000000 7 8 9 10 11 12 1 C 0.000006 0.000003 -0.000145 0.002774 -0.000367 -0.074822 2 C 0.000339 -0.000103 -0.003226 -0.005827 -0.032283 0.487042 3 C 0.001249 0.000298 -0.056627 -0.023346 0.346898 -0.084680 4 C -0.030314 -0.023155 0.364794 -0.018804 -0.030079 -0.001790 5 C 0.365668 0.358164 -0.074164 0.005195 -0.004278 0.000103 6 H -0.024732 -0.028345 0.001608 -0.000021 0.000090 0.000011 7 H 0.540745 -0.024732 0.002990 -0.000159 0.003337 0.000011 8 H -0.024732 0.532710 0.001608 -0.000021 0.000090 0.000011 9 O 0.002990 0.001608 8.220086 0.188295 0.003026 -0.047158 10 H -0.000159 -0.000021 0.188295 0.305453 0.000019 0.098568 11 H 0.003337 0.000090 0.003026 0.000019 0.582406 0.003275 12 O 0.000011 0.000011 -0.047158 0.098568 0.003275 8.156156 13 H -0.000000 -0.000000 0.000008 -0.000045 -0.000046 0.006182 14 H -0.000002 -0.000000 0.000010 -0.000091 0.000619 0.001269 15 H -0.000002 -0.000000 0.000010 -0.000091 0.000619 0.001269 13 14 15 1 C 0.350655 0.356590 0.356590 2 C -0.020656 -0.023855 -0.023855 3 C 0.005478 0.002640 0.002640 4 C -0.000102 -0.000053 -0.000053 5 C 0.000002 0.000004 0.000004 6 H -0.000000 -0.000000 -0.000000 7 H -0.000000 -0.000002 -0.000002 8 H -0.000000 -0.000000 -0.000000 9 O 0.000008 0.000010 0.000010 10 H -0.000045 -0.000091 -0.000091 11 H -0.000046 0.000619 0.000619 12 O 0.006182 0.001269 0.001269 13 H 0.524453 -0.022610 -0.022610 14 H -0.022610 0.539678 -0.025293 15 H -0.022610 -0.025293 0.539678 Mulliken charges: 1 1 C -0.531458 2 C 0.452232 3 C -0.287231 4 C 0.396685 5 C -0.512453 6 H 0.183473 7 H 0.165595 8 H 0.183473 9 O -0.601116 10 H 0.448099 11 H 0.126674 12 O -0.545448 13 H 0.179291 14 H 0.171092 15 H 0.171092 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.009982 2 C 0.452232 3 C -0.160558 4 C 0.396685 5 C 0.020087 9 O -0.153017 12 O -0.545448 Electronic spatial extent (au): = 892.1888 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5734 Y= 2.9121 Z= -0.0000 Tot= 2.9680 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.4205 YY= -43.2004 ZZ= -41.8247 XY= 0.8438 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7280 YY= -2.0519 ZZ= -0.6761 XY= 0.8438 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.5400 YYY= -4.3281 ZZZ= 0.0000 XYY= -1.2055 XXY= 8.3459 XXZ= 0.0000 XZZ= -0.3235 YZZ= -3.4708 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -806.6536 YYYY= -242.0569 ZZZZ= -51.7155 XXXY= -5.8922 XXXZ= -0.0000 YYYX= -2.2009 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -195.0115 XXZZ= -143.2568 YYZZ= -50.6929 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 1.6243 N-N= 2.972609295764D+02 E-N=-1.401211966601D+03 KE= 3.426156737313D+02 Symmetry A' KE= 3.282899003232D+02 Symmetry A" KE= 1.432577340809D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.002475831 -0.000000000 -0.000036827 2 6 -0.000061242 -0.000000000 0.000147283 3 6 -0.000031113 0.000000000 -0.000161164 4 6 -0.000070150 -0.000000000 0.000176870 5 6 -0.000095635 -0.000000000 -0.000037707 6 1 0.000031802 -0.000250287 -0.000020219 7 1 0.000019307 0.000000000 0.000047702 8 1 0.000031802 0.000250287 -0.000020219 9 8 0.000176482 0.000000000 0.000069677 10 1 -0.000090882 -0.000000000 -0.000101319 11 1 -0.000020459 -0.000000000 -0.000008682 12 8 -0.000078173 -0.000000000 0.000146416 13 1 -0.000728639 -0.000000000 0.000657974 14 1 0.001696365 -0.001488573 -0.000429893 15 1 0.001696365 0.001488574 -0.000429893 ------------------------------------------------------------------- Cartesian Forces: Max 0.002475831 RMS 0.000631824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002078247 RMS 0.000446622 Search for a local minimum. Step number 1 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00569 0.00796 0.00950 0.01495 0.01695 Eigenvalues --- 0.01973 0.02455 0.02640 0.07193 0.07240 Eigenvalues --- 0.07326 0.07524 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.30866 0.32619 0.34027 0.34027 0.34131 Eigenvalues --- 0.34131 0.34569 0.34640 0.35548 0.38919 Eigenvalues --- 0.46147 0.50540 0.59910 0.83267 RFO step: Lambda=-1.17895281D-04 EMin= 5.69223075D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00449449 RMS(Int)= 0.00002979 Iteration 2 RMS(Cart)= 0.00002720 RMS(Int)= 0.00000631 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000631 ClnCor: largest displacement from symmetrization is 5.72D-09 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86269 0.00024 0.00000 0.00077 0.00077 2.86346 R2 2.06264 0.00046 0.00000 0.00134 0.00134 2.06398 R3 2.07284 -0.00027 0.00000 -0.00079 -0.00079 2.07206 R4 2.07284 -0.00027 0.00000 -0.00079 -0.00079 2.07206 R5 2.73049 -0.00007 0.00000 -0.00018 -0.00018 2.73031 R6 2.36200 0.00014 0.00000 0.00017 0.00017 2.36217 R7 2.59324 0.00011 0.00000 0.00023 0.00023 2.59347 R8 2.04794 -0.00001 0.00000 -0.00004 -0.00004 2.04790 R9 2.83026 -0.00003 0.00000 -0.00008 -0.00008 2.83017 R10 2.51012 -0.00009 0.00000 -0.00015 -0.00015 2.50997 R11 2.07110 0.00019 0.00000 0.00056 0.00056 2.07165 R12 2.06381 -0.00001 0.00000 -0.00004 -0.00004 2.06377 R13 2.07110 0.00019 0.00000 0.00056 0.00056 2.07165 R14 1.90666 0.00013 0.00000 0.00029 0.00029 1.90695 A1 1.91476 -0.00084 0.00000 -0.00058 -0.00059 1.91417 A2 1.92764 0.00054 0.00000 0.00104 0.00102 1.92866 A3 1.92764 0.00054 0.00000 0.00104 0.00102 1.92866 A4 1.89818 0.00092 0.00000 0.01029 0.01028 1.90846 A5 1.89818 0.00092 0.00000 0.01029 0.01028 1.90846 A6 1.89687 -0.00208 0.00000 -0.02195 -0.02198 1.87490 A7 2.07026 -0.00018 0.00000 -0.00072 -0.00072 2.06954 A8 2.08618 0.00020 0.00000 0.00078 0.00078 2.08696 A9 2.12674 -0.00002 0.00000 -0.00006 -0.00006 2.12668 A10 2.10542 0.00005 0.00000 0.00023 0.00023 2.10565 A11 2.09289 -0.00004 0.00000 -0.00023 -0.00023 2.09266 A12 2.08488 -0.00001 0.00000 0.00000 0.00000 2.08488 A13 2.16608 -0.00003 0.00000 -0.00012 -0.00012 2.16595 A14 2.13444 0.00003 0.00000 0.00010 0.00010 2.13454 A15 1.98267 0.00001 0.00000 0.00002 0.00002 1.98269 A16 1.91726 -0.00005 0.00000 -0.00018 -0.00018 1.91708 A17 1.94811 0.00005 0.00000 -0.00000 -0.00000 1.94811 A18 1.91726 -0.00005 0.00000 -0.00018 -0.00018 1.91708 A19 1.90662 -0.00005 0.00000 -0.00061 -0.00061 1.90600 A20 1.86610 0.00016 0.00000 0.00166 0.00166 1.86776 A21 1.90662 -0.00005 0.00000 -0.00061 -0.00061 1.90600 A22 1.84474 -0.00004 0.00000 -0.00023 -0.00023 1.84451 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.04941 0.00094 0.00000 0.01303 0.01302 -1.03639 D4 2.09218 0.00094 0.00000 0.01303 0.01302 2.10520 D5 1.04941 -0.00094 0.00000 -0.01303 -0.01302 1.03639 D6 -2.09218 -0.00094 0.00000 -0.01303 -0.01302 -2.10520 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D9 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D12 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -2.11759 0.00007 0.00000 0.00090 0.00090 -2.11669 D16 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 2.11759 -0.00007 0.00000 -0.00090 -0.00090 2.11669 D18 1.02400 0.00007 0.00000 0.00090 0.00090 1.02491 D19 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D20 -1.02400 -0.00007 0.00000 -0.00090 -0.00090 -1.02491 D21 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.002078 0.000450 NO RMS Force 0.000447 0.000300 NO Maximum Displacement 0.016125 0.001800 NO RMS Displacement 0.004498 0.001200 NO Predicted change in Energy=-5.897479D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002634 0.000000 0.000659 2 6 0 -0.002639 -0.000000 1.515939 3 6 0 1.266178 0.000000 2.207032 4 6 0 1.315717 0.000000 3.578540 5 6 0 2.585372 0.000000 4.372878 6 1 0 2.616850 -0.881328 5.024092 7 1 0 3.464960 0.000000 3.725566 8 1 0 2.616850 0.881328 5.024092 9 8 0 0.219378 -0.000000 4.328345 10 1 0 -0.554233 -0.000000 3.680397 11 1 0 2.189954 0.000000 1.640420 12 8 0 -1.089795 -0.000000 2.132877 13 1 0 -1.031083 -0.000000 -0.367059 14 1 0 0.520460 0.883822 -0.383411 15 1 0 0.520460 -0.883822 -0.383411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515280 0.000000 3 C 2.545185 1.444820 0.000000 4 C 3.813041 2.447935 1.372403 0.000000 5 C 5.080755 3.854854 2.535974 1.497664 0.000000 6 H 5.733525 4.466049 3.246056 2.135253 1.096271 7 H 5.089120 4.111775 2.672188 2.154267 1.092103 8 H 5.733525 4.466049 3.246056 2.135253 1.096271 9 O 4.333377 2.821156 2.365536 1.328219 2.366414 10 H 3.720851 2.233637 2.341944 1.872722 3.215066 11 H 2.737929 2.196123 1.083702 2.126171 2.760921 12 O 2.393381 1.250008 2.357140 2.806498 4.304005 13 H 1.092210 2.145548 3.450123 4.590776 5.962025 14 H 1.096484 2.159237 2.836834 4.136500 5.259970 15 H 1.096484 2.159237 2.836834 4.136500 5.259970 6 7 8 9 10 6 H 0.000000 7 H 1.783872 0.000000 8 H 1.762656 1.783872 0.000000 9 O 2.647391 3.301083 2.647391 0.000000 10 H 3.555000 4.019447 3.555000 1.009114 0.000000 11 H 3.522530 2.444070 3.522530 3.332884 3.419367 12 O 4.782790 4.825189 4.782790 2.556172 1.637573 13 H 6.568764 6.079801 6.568764 4.859061 4.075449 14 H 6.062317 5.131755 5.799650 4.803378 4.295421 15 H 5.799650 5.131755 6.062317 4.803378 4.295421 11 12 13 14 15 11 H 0.000000 12 O 3.316514 0.000000 13 H 3.795398 2.500625 0.000000 14 H 2.768436 3.115408 1.785692 0.000000 15 H 2.768436 3.115408 1.785692 1.767643 0.000000 Stoichiometry C5H8O2 Framework group CS[SG(C5H4O2),X(H4)] Deg. of freedom 25 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.544630 0.788888 0.000000 2 6 0 1.247121 0.006236 0.000000 3 6 0 0.000000 0.735753 -0.000000 4 6 0 -1.199989 0.069783 -0.000000 5 6 0 -2.535950 0.746692 -0.000000 6 1 0 -3.109833 0.437291 0.881328 7 1 0 -2.435977 1.834209 -0.000000 8 1 0 -3.109833 0.437291 -0.881328 9 8 0 -1.275772 -1.256273 0.000000 10 1 0 -0.321371 -1.584036 0.000000 11 1 0 0.008048 1.819425 -0.000000 12 8 0 1.280367 -1.243330 0.000000 13 1 0 3.390699 0.098171 0.000000 14 1 0 2.603323 1.435180 -0.883822 15 1 0 2.603323 1.435180 0.883822 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7911196 1.7013169 1.3368425 Standard basis: 6-31G(d) (6D, 7F) There are 89 symmetry adapted cartesian basis functions of A' symmetry. There are 32 symmetry adapted cartesian basis functions of A" symmetry. There are 89 symmetry adapted basis functions of A' symmetry. There are 32 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 297.2461332997 Hartrees. NAtoms= 15 NActive= 15 NUniq= 13 SFac= 1.33D+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= 1.70D-03 NBF= 89 32 NBsUse= 121 1.00D-06 EigRej= -1.00D+00 NBFU= 89 32 Initial guess from the checkpoint file: "/scratch/webmo-13362/442365/Gau-13134.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000403 Ang= -0.05 deg. Initial guess 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') Keep R1 ints in memory in symmetry-blocked form, NReq=41594538. 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) = -345.799874974 A.U. after 9 cycles NFock= 9 Conv=0.28D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.001267009 -0.000000000 0.000219314 2 6 0.000094124 0.000000000 -0.000048760 3 6 0.000004885 -0.000000000 0.000042976 4 6 0.000001222 0.000000000 -0.000022328 5 6 -0.000026797 -0.000000000 0.000066082 6 1 0.000011074 -0.000001116 -0.000028471 7 1 0.000021850 0.000000000 0.000000055 8 1 0.000011074 0.000001116 -0.000028471 9 8 -0.000005520 0.000000000 -0.000036090 10 1 -0.000016505 -0.000000000 -0.000002131 11 1 0.000015774 0.000000000 0.000010449 12 8 0.000034423 0.000000000 -0.000123812 13 1 0.000243129 0.000000000 0.000220371 14 1 0.000439138 -0.000087364 -0.000134591 15 1 0.000439138 0.000087364 -0.000134591 ------------------------------------------------------------------- Cartesian Forces: Max 0.001267009 RMS 0.000222999 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000366663 RMS 0.000103536 Search for a local minimum. Step number 2 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -6.94D-05 DEPred=-5.90D-05 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 3.73D-02 DXNew= 5.0454D-01 1.1177D-01 Trust test= 1.18D+00 RLast= 3.73D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00569 0.00796 0.00950 0.01495 0.01695 Eigenvalues --- 0.01973 0.02455 0.02640 0.05904 0.07197 Eigenvalues --- 0.07277 0.07522 0.15624 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16018 Eigenvalues --- 0.22019 0.24999 0.25000 0.25000 0.25205 Eigenvalues --- 0.30978 0.32620 0.34027 0.34106 0.34131 Eigenvalues --- 0.34223 0.34569 0.35317 0.35550 0.38924 Eigenvalues --- 0.46147 0.50559 0.59910 0.83307 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-6.50137859D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.25139 -0.25139 Iteration 1 RMS(Cart)= 0.00095567 RMS(Int)= 0.00000287 Iteration 2 RMS(Cart)= 0.00000184 RMS(Int)= 0.00000223 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000223 ClnCor: largest displacement from symmetrization is 4.67D-10 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86346 -0.00017 0.00019 -0.00085 -0.00066 2.86281 R2 2.06398 -0.00030 0.00034 -0.00137 -0.00104 2.06294 R3 2.07206 0.00019 -0.00020 0.00085 0.00065 2.07270 R4 2.07206 0.00019 -0.00020 0.00085 0.00065 2.07270 R5 2.73031 0.00002 -0.00004 0.00009 0.00005 2.73036 R6 2.36217 -0.00009 0.00004 -0.00017 -0.00013 2.36204 R7 2.59347 -0.00005 0.00006 -0.00018 -0.00012 2.59335 R8 2.04790 0.00001 -0.00001 0.00004 0.00003 2.04793 R9 2.83017 0.00002 -0.00002 0.00009 0.00007 2.83025 R10 2.50997 -0.00000 -0.00004 0.00003 -0.00001 2.50996 R11 2.07165 -0.00002 0.00014 -0.00019 -0.00005 2.07160 R12 2.06377 0.00002 -0.00001 0.00007 0.00006 2.06384 R13 2.07165 -0.00002 0.00014 -0.00019 -0.00005 2.07160 R14 1.90695 0.00001 0.00007 -0.00003 0.00004 1.90699 A1 1.91417 -0.00008 -0.00015 0.00067 0.00052 1.91469 A2 1.92866 0.00005 0.00026 -0.00042 -0.00017 1.92850 A3 1.92866 0.00005 0.00026 -0.00042 -0.00017 1.92850 A4 1.90846 0.00017 0.00258 0.00001 0.00260 1.91106 A5 1.90846 0.00017 0.00258 0.00001 0.00260 1.91106 A6 1.87490 -0.00037 -0.00552 0.00012 -0.00541 1.86948 A7 2.06954 0.00013 -0.00018 0.00082 0.00064 2.07018 A8 2.08696 -0.00017 0.00020 -0.00103 -0.00083 2.08613 A9 2.12668 0.00004 -0.00002 0.00021 0.00019 2.12687 A10 2.10565 -0.00007 0.00006 -0.00042 -0.00036 2.10529 A11 2.09266 0.00005 -0.00006 0.00037 0.00031 2.09297 A12 2.08488 0.00002 0.00000 0.00005 0.00005 2.08493 A13 2.16595 0.00002 -0.00003 0.00014 0.00011 2.16606 A14 2.13454 -0.00006 0.00003 -0.00030 -0.00028 2.13426 A15 1.98269 0.00003 0.00001 0.00016 0.00017 1.98286 A16 1.91708 0.00000 -0.00005 0.00008 0.00003 1.91711 A17 1.94811 0.00001 -0.00000 0.00001 0.00001 1.94812 A18 1.91708 0.00000 -0.00005 0.00008 0.00003 1.91711 A19 1.90600 -0.00002 -0.00015 -0.00004 -0.00019 1.90581 A20 1.86776 0.00002 0.00042 -0.00011 0.00031 1.86807 A21 1.90600 -0.00002 -0.00015 -0.00004 -0.00019 1.90581 A22 1.84451 0.00002 -0.00006 0.00018 0.00013 1.84464 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.03639 0.00019 0.00327 0.00019 0.00346 -1.03293 D4 2.10520 0.00019 0.00327 0.00019 0.00346 2.10866 D5 1.03639 -0.00019 -0.00327 -0.00019 -0.00346 1.03293 D6 -2.10520 -0.00019 -0.00327 -0.00019 -0.00346 -2.10866 D7 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -2.11669 0.00001 0.00023 -0.00002 0.00021 -2.11648 D16 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D17 2.11669 -0.00001 -0.00023 0.00002 -0.00021 2.11648 D18 1.02491 0.00001 0.00023 -0.00002 0.00021 1.02511 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -1.02491 -0.00001 -0.00023 0.00002 -0.00021 -1.02511 D21 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000367 0.000450 YES RMS Force 0.000104 0.000300 YES Maximum Displacement 0.002817 0.001800 NO RMS Displacement 0.000956 0.001200 YES Predicted change in Energy=-3.250635D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004125 0.000000 0.001173 2 6 0 -0.002724 -0.000000 1.516104 3 6 0 1.266313 0.000000 2.206846 4 6 0 1.315749 0.000000 3.578295 5 6 0 2.585293 0.000000 4.372883 6 1 0 2.616781 -0.881409 5.023946 7 1 0 3.465034 0.000000 3.725724 8 1 0 2.616781 0.881409 5.023946 9 8 0 0.219151 -0.000000 4.327712 10 1 0 -0.554331 -0.000000 3.679576 11 1 0 2.190114 0.000000 1.640249 12 8 0 -1.089762 -0.000000 2.133112 13 1 0 -1.032207 -0.000000 -0.365938 14 1 0 0.521864 0.882339 -0.383335 15 1 0 0.521864 -0.882339 -0.383335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514932 0.000000 3 C 2.545389 1.444846 0.000000 4 C 3.812855 2.447652 1.372339 0.000000 5 C 5.081037 3.854740 2.536025 1.497702 0.000000 6 H 5.733609 4.465831 3.246028 2.135292 1.096246 7 H 5.089925 4.111905 2.672332 2.154335 1.092135 8 H 5.733609 4.465831 3.246028 2.135292 1.096246 9 O 4.332297 2.820349 2.365295 1.328214 2.366572 10 H 3.719325 2.232685 2.341725 1.872820 3.215262 11 H 2.738842 2.196350 1.083716 2.126155 2.761061 12 O 2.392440 1.249940 2.357228 2.806250 4.303789 13 H 1.091661 2.145208 3.449988 4.590193 5.961773 14 H 1.096828 2.159070 2.835800 4.135612 5.259075 15 H 1.096828 2.159070 2.835800 4.135612 5.259075 6 7 8 9 10 6 H 0.000000 7 H 1.783759 0.000000 8 H 1.762818 1.783759 0.000000 9 O 2.647688 3.301233 2.647688 0.000000 10 H 3.555300 4.019629 3.555300 1.009136 0.000000 11 H 3.522546 2.444305 3.522546 3.332740 3.419186 12 O 4.782496 4.825202 4.782496 2.555294 1.636533 13 H 6.568321 6.080039 6.568321 4.857597 4.073641 14 H 6.061202 5.130802 5.798910 4.802512 4.294643 15 H 5.798910 5.130802 6.061202 4.802512 4.294643 11 12 13 14 15 11 H 0.000000 12 O 3.316700 0.000000 13 H 3.795806 2.499712 0.000000 14 H 2.767033 3.115824 1.787166 0.000000 15 H 2.767033 3.115824 1.787166 1.764678 0.000000 Stoichiometry C5H8O2 Framework group CS[SG(C5H4O2),X(H4)] Deg. of freedom 25 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.544872 0.787405 0.000000 2 6 0 1.246916 0.006170 0.000000 3 6 0 0.000000 0.736089 -0.000000 4 6 0 -1.199902 0.070094 -0.000000 5 6 0 -2.536002 0.746811 -0.000000 6 1 0 -3.109769 0.437513 0.881409 7 1 0 -2.436211 1.834378 -0.000000 8 1 0 -3.109769 0.437513 -0.881409 9 8 0 -1.275254 -1.255981 -0.000000 10 1 0 -0.320767 -1.583563 0.000000 11 1 0 0.008051 1.819776 -0.000000 12 8 0 1.280008 -1.243331 0.000000 13 1 0 3.390214 0.096665 0.000000 14 1 0 2.602462 1.436399 -0.882339 15 1 0 2.602462 1.436399 0.882339 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7929593 1.7015748 1.3370644 Standard basis: 6-31G(d) (6D, 7F) There are 89 symmetry adapted cartesian basis functions of A' symmetry. There are 32 symmetry adapted cartesian basis functions of A" symmetry. There are 89 symmetry adapted basis functions of A' symmetry. There are 32 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 297.2686202383 Hartrees. NAtoms= 15 NActive= 15 NUniq= 13 SFac= 1.33D+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= 1.70D-03 NBF= 89 32 NBsUse= 121 1.00D-06 EigRej= -1.00D+00 NBFU= 89 32 Initial guess from the checkpoint file: "/scratch/webmo-13362/442365/Gau-13134.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 0.000060 Ang= 0.01 deg. Initial guess 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') Keep R1 ints in memory in symmetry-blocked form, NReq=41594538. 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) = -345.799878221 A.U. after 8 cycles NFock= 8 Conv=0.48D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000075961 -0.000000000 0.000062277 2 6 0.000110379 0.000000000 -0.000110768 3 6 -0.000006691 -0.000000000 -0.000017311 4 6 -0.000039454 -0.000000000 0.000037463 5 6 -0.000010557 -0.000000000 0.000009950 6 1 -0.000000586 0.000003362 -0.000002142 7 1 0.000000557 0.000000000 -0.000004582 8 1 -0.000000586 -0.000003362 -0.000002142 9 8 0.000088213 0.000000000 0.000069805 10 1 -0.000036229 -0.000000000 -0.000021615 11 1 -0.000006595 -0.000000000 -0.000001826 12 8 -0.000082317 -0.000000000 0.000013197 13 1 0.000036341 0.000000000 0.000005155 14 1 0.000011743 0.000022125 -0.000018730 15 1 0.000011743 -0.000022125 -0.000018730 ------------------------------------------------------------------- Cartesian Forces: Max 0.000110768 RMS 0.000037239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000121712 RMS 0.000034205 Search for a local minimum. Step number 3 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.25D-06 DEPred=-3.25D-06 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 9.76D-03 DXNew= 5.0454D-01 2.9266D-02 Trust test= 9.99D-01 RLast= 9.76D-03 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00569 0.00796 0.00950 0.01495 0.01695 Eigenvalues --- 0.01973 0.02455 0.02640 0.05706 0.07198 Eigenvalues --- 0.07261 0.07521 0.15468 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16014 0.16022 Eigenvalues --- 0.22557 0.24982 0.25000 0.25017 0.25890 Eigenvalues --- 0.30916 0.32625 0.34027 0.34065 0.34131 Eigenvalues --- 0.34194 0.34568 0.34994 0.35551 0.38926 Eigenvalues --- 0.46161 0.50806 0.59912 0.83579 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-2.43456237D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.92379 0.10542 -0.02921 Iteration 1 RMS(Cart)= 0.00058777 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000025 ClnCor: largest displacement from symmetrization is 6.47D-11 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86281 -0.00003 0.00007 -0.00018 -0.00011 2.86270 R2 2.06294 -0.00004 0.00012 -0.00024 -0.00012 2.06282 R3 2.07270 0.00003 -0.00007 0.00017 0.00010 2.07280 R4 2.07270 0.00003 -0.00007 0.00017 0.00010 2.07280 R5 2.73036 0.00002 -0.00001 0.00006 0.00005 2.73042 R6 2.36204 0.00008 0.00001 0.00007 0.00008 2.36212 R7 2.59335 0.00009 0.00002 0.00013 0.00015 2.59350 R8 2.04793 -0.00000 -0.00000 -0.00001 -0.00001 2.04792 R9 2.83025 -0.00001 -0.00001 -0.00001 -0.00002 2.83023 R10 2.50996 -0.00002 -0.00000 -0.00002 -0.00002 2.50994 R11 2.07160 -0.00000 0.00002 -0.00003 -0.00001 2.07159 R12 2.06384 0.00000 -0.00001 0.00002 0.00001 2.06385 R13 2.07160 -0.00000 0.00002 -0.00003 -0.00001 2.07159 R14 1.90699 0.00004 0.00001 0.00008 0.00008 1.90707 A1 1.91469 0.00001 -0.00006 0.00010 0.00004 1.91473 A2 1.92850 0.00001 0.00004 0.00001 0.00005 1.92855 A3 1.92850 0.00001 0.00004 0.00001 0.00005 1.92855 A4 1.91106 -0.00001 0.00010 -0.00007 0.00004 1.91110 A5 1.91106 -0.00001 0.00010 -0.00007 0.00004 1.91110 A6 1.86948 -0.00001 -0.00023 0.00001 -0.00022 1.86926 A7 2.07018 0.00001 -0.00007 0.00014 0.00007 2.07025 A8 2.08613 -0.00004 0.00009 -0.00026 -0.00017 2.08596 A9 2.12687 0.00003 -0.00002 0.00012 0.00010 2.12698 A10 2.10529 0.00012 0.00003 0.00045 0.00049 2.10577 A11 2.09297 -0.00007 -0.00003 -0.00024 -0.00027 2.09270 A12 2.08493 -0.00006 -0.00000 -0.00021 -0.00022 2.08471 A13 2.16606 -0.00006 -0.00001 -0.00019 -0.00020 2.16586 A14 2.13426 0.00012 0.00002 0.00041 0.00043 2.13469 A15 1.98286 -0.00007 -0.00001 -0.00022 -0.00023 1.98263 A16 1.91711 0.00000 -0.00001 0.00001 0.00001 1.91712 A17 1.94812 -0.00001 -0.00000 -0.00003 -0.00003 1.94809 A18 1.91711 0.00000 -0.00001 0.00001 0.00001 1.91712 A19 1.90581 0.00000 -0.00000 0.00001 0.00000 1.90582 A20 1.86807 0.00000 0.00002 -0.00001 0.00002 1.86808 A21 1.90581 0.00000 -0.00000 0.00001 0.00000 1.90582 A22 1.84464 0.00001 -0.00002 0.00009 0.00008 1.84471 D1 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D2 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D3 -1.03293 -0.00000 0.00012 -0.00001 0.00011 -1.03282 D4 2.10866 -0.00000 0.00012 -0.00001 0.00011 2.10877 D5 1.03293 0.00000 -0.00012 0.00001 -0.00011 1.03282 D6 -2.10866 0.00000 -0.00012 0.00001 -0.00011 -2.10877 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D12 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D13 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D15 -2.11648 0.00000 0.00001 0.00000 0.00001 -2.11647 D16 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D17 2.11648 -0.00000 -0.00001 -0.00000 -0.00001 2.11647 D18 1.02511 0.00000 0.00001 0.00000 0.00001 1.02513 D19 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D20 -1.02511 -0.00000 -0.00001 -0.00000 -0.00001 -1.02513 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.002598 0.001800 NO RMS Displacement 0.000588 0.001200 YES Predicted change in Energy=-1.205245D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003939 0.000000 0.000983 2 6 0 -0.002943 -0.000000 1.515859 3 6 0 1.265887 0.000000 2.207040 4 6 0 1.315533 0.000000 3.578560 5 6 0 2.585345 0.000000 4.372698 6 1 0 2.617073 -0.881410 5.023738 7 1 0 3.464843 0.000000 3.725200 8 1 0 2.617073 0.881410 5.023739 9 8 0 0.219381 -0.000000 4.328607 10 1 0 -0.554559 -0.000000 3.680951 11 1 0 2.189720 0.000000 1.640506 12 8 0 -1.090289 -0.000000 2.132411 13 1 0 -1.031849 -0.000000 -0.366422 14 1 0 0.522259 0.882306 -0.383457 15 1 0 0.522259 -0.882306 -0.383457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514876 0.000000 3 C 2.545416 1.444874 0.000000 4 C 3.813143 2.448084 1.372419 0.000000 5 C 5.080973 3.854967 2.535951 1.497691 0.000000 6 H 5.733643 4.466161 3.245979 2.135282 1.096240 7 H 5.089425 4.111780 2.672119 2.154307 1.092141 8 H 5.733643 4.466161 3.245979 2.135282 1.096240 9 O 4.333382 2.821521 2.365634 1.328201 2.366374 10 H 3.720933 2.234257 2.342315 1.872893 3.215200 11 H 2.738645 2.196204 1.083711 2.126090 2.760687 12 O 2.392308 1.249983 2.357357 2.807013 4.304552 13 H 1.091598 2.145140 3.449970 4.590543 5.961824 14 H 1.096879 2.159098 2.835863 4.135859 5.258878 15 H 1.096879 2.159098 2.835863 4.135859 5.258878 6 7 8 9 10 6 H 0.000000 7 H 1.783760 0.000000 8 H 1.762819 1.783760 0.000000 9 O 2.647455 3.301079 2.647455 0.000000 10 H 3.555167 4.019646 3.555167 1.009179 0.000000 11 H 3.522183 2.443745 3.522183 3.332885 3.419720 12 O 4.783429 4.825578 4.783429 2.557052 1.638591 13 H 6.568511 6.079606 6.568511 4.858896 4.075418 14 H 6.061081 5.130140 5.798794 4.803514 4.296209 15 H 5.798794 5.130140 6.061081 4.803514 4.296209 11 12 13 14 15 11 H 0.000000 12 O 3.316689 0.000000 13 H 3.795559 2.499516 0.000000 14 H 2.766824 3.115825 1.787179 0.000000 15 H 2.766824 3.115825 1.787179 1.764613 0.000000 Stoichiometry C5H8O2 Framework group CS[SG(C5H4O2),X(H4)] Deg. of freedom 25 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.544883 0.787797 -0.000000 2 6 0 1.247198 0.006220 -0.000000 3 6 0 0.000000 0.735712 -0.000000 4 6 0 -1.200060 0.069837 0.000000 5 6 0 -2.535926 0.746993 0.000000 6 1 0 -3.109792 0.437901 0.881410 7 1 0 -2.435739 1.834529 0.000000 8 1 0 -3.109792 0.437901 -0.881410 9 8 0 -1.276157 -1.256183 0.000000 10 1 0 -0.321838 -1.584387 0.000000 11 1 0 0.007959 1.819394 -0.000000 12 8 0 1.280862 -1.243309 -0.000000 13 1 0 3.390400 0.097372 -0.000000 14 1 0 2.602295 1.436937 -0.882306 15 1 0 2.602295 1.436937 0.882306 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7919075 1.7011208 1.3367273 Standard basis: 6-31G(d) (6D, 7F) There are 89 symmetry adapted cartesian basis functions of A' symmetry. There are 32 symmetry adapted cartesian basis functions of A" symmetry. There are 89 symmetry adapted basis functions of A' symmetry. There are 32 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 297.2418040887 Hartrees. NAtoms= 15 NActive= 15 NUniq= 13 SFac= 1.33D+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= 1.70D-03 NBF= 89 32 NBsUse= 121 1.00D-06 EigRej= -1.00D+00 NBFU= 89 32 Initial guess from the checkpoint file: "/scratch/webmo-13362/442365/Gau-13134.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000017 Ang= -0.00 deg. Initial guess 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') Keep R1 ints in memory in symmetry-blocked form, NReq=41594538. 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) = -345.799878145 A.U. after 8 cycles NFock= 8 Conv=0.58D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000033101 0.000000000 0.000013525 2 6 -0.000036433 -0.000000000 -0.000001546 3 6 -0.000007288 -0.000000000 0.000065861 4 6 0.000028536 0.000000000 -0.000089983 5 6 0.000007354 0.000000000 0.000000438 6 1 0.000000343 0.000000326 0.000001414 7 1 -0.000001226 -0.000000000 0.000001934 8 1 0.000000343 -0.000000326 0.000001414 9 8 -0.000139453 -0.000000000 -0.000091382 10 1 0.000066981 0.000000000 0.000024060 11 1 0.000007138 0.000000000 0.000003338 12 8 0.000060486 0.000000000 0.000083696 13 1 0.000000106 0.000000000 -0.000004069 14 1 -0.000009993 0.000007911 -0.000004350 15 1 -0.000009993 -0.000007911 -0.000004350 ------------------------------------------------------------------- Cartesian Forces: Max 0.000139453 RMS 0.000036497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000247758 RMS 0.000061649 Search for a local minimum. Step number 4 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 DE= 7.65D-08 DEPred=-1.21D-07 R=-6.35D-01 Trust test=-6.35D-01 RLast= 9.35D-04 DXMaxT set to 1.50D-01 ITU= -1 1 1 0 Eigenvalues --- 0.00569 0.00796 0.00950 0.01495 0.01695 Eigenvalues --- 0.01973 0.02455 0.02640 0.05578 0.07198 Eigenvalues --- 0.07260 0.07521 0.15253 0.15990 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16019 0.16056 Eigenvalues --- 0.22904 0.24698 0.25000 0.25424 0.26928 Eigenvalues --- 0.30790 0.32625 0.33870 0.34027 0.34131 Eigenvalues --- 0.34154 0.34568 0.34680 0.35551 0.39011 Eigenvalues --- 0.46243 0.51012 0.59926 0.83647 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-7.96404448D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.34659 0.67828 -0.03259 0.00773 Iteration 1 RMS(Cart)= 0.00043415 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000006 ClnCor: largest displacement from symmetrization is 3.86D-11 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86270 -0.00000 0.00005 -0.00005 -0.00000 2.86270 R2 2.06282 0.00000 0.00004 -0.00004 0.00001 2.06283 R3 2.07280 0.00000 -0.00004 0.00004 0.00000 2.07280 R4 2.07280 0.00000 -0.00004 0.00004 0.00000 2.07280 R5 2.73042 -0.00007 -0.00003 -0.00003 -0.00006 2.73036 R6 2.36212 -0.00001 -0.00006 0.00006 0.00001 2.36213 R7 2.59350 -0.00015 -0.00010 0.00002 -0.00009 2.59341 R8 2.04792 0.00000 0.00001 -0.00001 0.00000 2.04792 R9 2.83023 0.00001 0.00002 -0.00001 0.00001 2.83023 R10 2.50994 0.00002 0.00002 -0.00001 0.00001 2.50995 R11 2.07159 0.00000 0.00000 -0.00000 -0.00000 2.07159 R12 2.06385 -0.00000 -0.00001 0.00000 -0.00000 2.06385 R13 2.07159 0.00000 0.00000 -0.00000 -0.00000 2.07159 R14 1.90707 -0.00007 -0.00006 0.00001 -0.00004 1.90703 A1 1.91473 -0.00000 -0.00001 -0.00001 -0.00002 1.91471 A2 1.92855 0.00001 -0.00005 0.00007 0.00003 1.92858 A3 1.92855 0.00001 -0.00005 0.00007 0.00003 1.92858 A4 1.91110 -0.00001 -0.00004 -0.00004 -0.00008 1.91101 A5 1.91110 -0.00001 -0.00004 -0.00004 -0.00008 1.91101 A6 1.86926 0.00001 0.00018 -0.00005 0.00013 1.86939 A7 2.07025 0.00007 -0.00002 0.00011 0.00009 2.07034 A8 2.08596 0.00009 0.00008 0.00003 0.00012 2.08608 A9 2.12698 -0.00016 -0.00006 -0.00015 -0.00021 2.12677 A10 2.10577 -0.00025 -0.00033 -0.00000 -0.00033 2.10544 A11 2.09270 0.00013 0.00019 -0.00001 0.00018 2.09287 A12 2.08471 0.00012 0.00014 0.00001 0.00016 2.08487 A13 2.16586 0.00010 0.00013 -0.00002 0.00011 2.16597 A14 2.13469 -0.00019 -0.00029 0.00007 -0.00022 2.13448 A15 1.98263 0.00010 0.00015 -0.00005 0.00011 1.98273 A16 1.91712 0.00000 -0.00000 0.00000 0.00000 1.91712 A17 1.94809 0.00000 0.00002 -0.00002 -0.00000 1.94809 A18 1.91712 0.00000 -0.00000 0.00000 0.00000 1.91712 A19 1.90582 -0.00000 -0.00000 0.00000 0.00000 1.90582 A20 1.86808 -0.00000 -0.00002 0.00001 -0.00001 1.86807 A21 1.90582 -0.00000 -0.00000 0.00000 0.00000 1.90582 A22 1.84471 -0.00005 -0.00004 -0.00005 -0.00010 1.84462 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D3 -1.03282 -0.00001 -0.00008 -0.00001 -0.00010 -1.03292 D4 2.10877 -0.00001 -0.00008 -0.00001 -0.00010 2.10867 D5 1.03282 0.00001 0.00008 0.00001 0.00010 1.03292 D6 -2.10877 0.00001 0.00008 0.00001 0.00010 -2.10867 D7 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D9 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D13 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D15 -2.11647 -0.00000 -0.00001 0.00001 -0.00000 -2.11647 D16 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D17 2.11647 0.00000 0.00001 -0.00001 0.00000 2.11647 D18 1.02513 -0.00000 -0.00001 0.00001 -0.00000 1.02512 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 -1.02513 0.00000 0.00001 -0.00001 0.00000 -1.02512 D21 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000248 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.001735 0.001800 YES RMS Displacement 0.000434 0.001200 YES Predicted change in Energy=-2.156730D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5149 -DE/DX = 0.0 ! ! R2 R(1,13) 1.0916 -DE/DX = 0.0 ! ! R3 R(1,14) 1.0969 -DE/DX = 0.0 ! ! R4 R(1,15) 1.0969 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4449 -DE/DX = -0.0001 ! ! R6 R(2,12) 1.25 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3724 -DE/DX = -0.0002 ! ! R8 R(3,11) 1.0837 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4977 -DE/DX = 0.0 ! ! R10 R(4,9) 1.3282 -DE/DX = 0.0 ! ! R11 R(5,6) 1.0962 -DE/DX = 0.0 ! ! R12 R(5,7) 1.0921 -DE/DX = 0.0 ! ! R13 R(5,8) 1.0962 -DE/DX = 0.0 ! ! R14 R(9,10) 1.0092 -DE/DX = -0.0001 ! ! A1 A(2,1,13) 109.706 -DE/DX = 0.0 ! ! A2 A(2,1,14) 110.4977 -DE/DX = 0.0 ! ! A3 A(2,1,15) 110.4977 -DE/DX = 0.0 ! ! A4 A(13,1,14) 109.4977 -DE/DX = 0.0 ! ! A5 A(13,1,15) 109.4977 -DE/DX = 0.0 ! ! A6 A(14,1,15) 107.1007 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.6165 -DE/DX = 0.0001 ! ! A8 A(1,2,12) 119.5167 -DE/DX = 0.0001 ! ! A9 A(3,2,12) 121.8668 -DE/DX = -0.0002 ! ! A10 A(2,3,4) 120.6519 -DE/DX = -0.0002 ! ! A11 A(2,3,11) 119.9028 -DE/DX = 0.0001 ! ! A12 A(4,3,11) 119.4453 -DE/DX = 0.0001 ! ! A13 A(3,4,5) 124.0949 -DE/DX = 0.0001 ! ! A14 A(3,4,9) 122.309 -DE/DX = -0.0002 ! ! A15 A(5,4,9) 113.5961 -DE/DX = 0.0001 ! ! A16 A(4,5,6) 109.8429 -DE/DX = 0.0 ! ! A17 A(4,5,7) 111.6172 -DE/DX = 0.0 ! ! A18 A(4,5,8) 109.8429 -DE/DX = 0.0 ! ! A19 A(6,5,7) 109.1953 -DE/DX = 0.0 ! ! A20 A(6,5,8) 107.0333 -DE/DX = 0.0 ! ! A21 A(7,5,8) 109.1953 -DE/DX = 0.0 ! ! A22 A(4,9,10) 105.6943 -DE/DX = 0.0 ! ! D1 D(13,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(13,1,2,12) 0.0 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) -59.1765 -DE/DX = 0.0 ! ! D4 D(14,1,2,12) 120.8235 -DE/DX = 0.0 ! ! D5 D(15,1,2,3) 59.1765 -DE/DX = 0.0 ! ! D6 D(15,1,2,12) -120.8235 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D8 D(1,2,3,11) 0.0 -DE/DX = 0.0 ! ! D9 D(12,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(12,2,3,11) 180.0 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D12 D(2,3,4,9) 0.0 -DE/DX = 0.0 ! ! D13 D(11,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(11,3,4,9) 180.0 -DE/DX = 0.0 ! ! D15 D(3,4,5,6) -121.2645 -DE/DX = 0.0 ! ! D16 D(3,4,5,7) 0.0 -DE/DX = 0.0 ! ! D17 D(3,4,5,8) 121.2645 -DE/DX = 0.0 ! ! D18 D(9,4,5,6) 58.7355 -DE/DX = 0.0 ! ! D19 D(9,4,5,7) 180.0 -DE/DX = 0.0 ! ! D20 D(9,4,5,8) -58.7355 -DE/DX = 0.0 ! ! D21 D(3,4,9,10) 0.0 -DE/DX = 0.0 ! ! D22 D(5,4,9,10) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003939 0.000000 0.000983 2 6 0 -0.002943 -0.000000 1.515859 3 6 0 1.265887 0.000000 2.207040 4 6 0 1.315533 0.000000 3.578560 5 6 0 2.585345 0.000000 4.372698 6 1 0 2.617073 -0.881410 5.023738 7 1 0 3.464843 0.000000 3.725200 8 1 0 2.617073 0.881410 5.023739 9 8 0 0.219381 -0.000000 4.328607 10 1 0 -0.554559 -0.000000 3.680951 11 1 0 2.189720 0.000000 1.640506 12 8 0 -1.090289 -0.000000 2.132411 13 1 0 -1.031849 -0.000000 -0.366422 14 1 0 0.522259 0.882306 -0.383457 15 1 0 0.522259 -0.882306 -0.383457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514876 0.000000 3 C 2.545416 1.444874 0.000000 4 C 3.813143 2.448084 1.372419 0.000000 5 C 5.080973 3.854967 2.535951 1.497691 0.000000 6 H 5.733643 4.466161 3.245979 2.135282 1.096240 7 H 5.089425 4.111780 2.672119 2.154307 1.092141 8 H 5.733643 4.466161 3.245979 2.135282 1.096240 9 O 4.333382 2.821521 2.365634 1.328201 2.366374 10 H 3.720933 2.234257 2.342315 1.872893 3.215200 11 H 2.738645 2.196204 1.083711 2.126090 2.760687 12 O 2.392308 1.249983 2.357357 2.807013 4.304552 13 H 1.091598 2.145140 3.449970 4.590543 5.961824 14 H 1.096879 2.159098 2.835863 4.135859 5.258878 15 H 1.096879 2.159098 2.835863 4.135859 5.258878 6 7 8 9 10 6 H 0.000000 7 H 1.783760 0.000000 8 H 1.762819 1.783760 0.000000 9 O 2.647455 3.301079 2.647455 0.000000 10 H 3.555167 4.019646 3.555167 1.009179 0.000000 11 H 3.522183 2.443745 3.522183 3.332885 3.419720 12 O 4.783429 4.825578 4.783429 2.557052 1.638591 13 H 6.568511 6.079606 6.568511 4.858896 4.075418 14 H 6.061081 5.130140 5.798794 4.803514 4.296209 15 H 5.798794 5.130140 6.061081 4.803514 4.296209 11 12 13 14 15 11 H 0.000000 12 O 3.316689 0.000000 13 H 3.795559 2.499516 0.000000 14 H 2.766824 3.115825 1.787179 0.000000 15 H 2.766824 3.115825 1.787179 1.764613 0.000000 Stoichiometry C5H8O2 Framework group CS[SG(C5H4O2),X(H4)] Deg. of freedom 25 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.544883 0.787797 0.000000 2 6 0 1.247198 0.006220 0.000000 3 6 0 0.000000 0.735712 0.000000 4 6 0 -1.200060 0.069837 0.000000 5 6 0 -2.535926 0.746993 0.000000 6 1 0 -3.109792 0.437901 0.881410 7 1 0 -2.435739 1.834529 0.000000 8 1 0 -3.109792 0.437901 -0.881410 9 8 0 -1.276157 -1.256183 -0.000000 10 1 0 -0.321838 -1.584387 -0.000000 11 1 0 0.007959 1.819394 0.000000 12 8 0 1.280862 -1.243309 -0.000000 13 1 0 3.390400 0.097372 0.000000 14 1 0 2.602295 1.436937 -0.882306 15 1 0 2.602295 1.436937 0.882306 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7919075 1.7011208 1.3367273 ********************************************************************** 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 -- -19.17645 -19.13610 -10.27620 -10.27403 -10.19837 Alpha occ. eigenvalues -- -10.18834 -10.17886 -1.07251 -1.02394 -0.79439 Alpha occ. eigenvalues -- -0.75169 -0.71083 -0.59909 -0.56776 -0.49283 Alpha occ. eigenvalues -- -0.47434 -0.45211 -0.43465 -0.42393 -0.41803 Alpha occ. eigenvalues -- -0.41069 -0.38448 -0.37684 -0.36330 -0.34927 Alpha occ. eigenvalues -- -0.25370 -0.23796 Alpha virt. eigenvalues -- -0.04116 0.07253 0.09696 0.11573 0.12964 Alpha virt. eigenvalues -- 0.15226 0.16883 0.16932 0.18459 0.18517 Alpha virt. eigenvalues -- 0.22552 0.23291 0.27162 0.34194 0.39194 Alpha virt. eigenvalues -- 0.42228 0.51275 0.53118 0.54543 0.54647 Alpha virt. eigenvalues -- 0.57392 0.58702 0.59835 0.60577 0.64810 Alpha virt. eigenvalues -- 0.66541 0.66628 0.70560 0.71876 0.73986 Alpha virt. eigenvalues -- 0.78783 0.84216 0.85376 0.86824 0.88805 Alpha virt. eigenvalues -- 0.89553 0.92146 0.93258 0.94478 0.96359 Alpha virt. eigenvalues -- 0.98144 1.01893 1.06046 1.10176 1.13568 Alpha virt. eigenvalues -- 1.18527 1.21104 1.24916 1.31123 1.36261 Alpha virt. eigenvalues -- 1.41735 1.42875 1.48276 1.48482 1.63079 Alpha virt. eigenvalues -- 1.69302 1.73263 1.74331 1.77931 1.79197 Alpha virt. eigenvalues -- 1.81446 1.87681 1.88456 1.91499 1.93418 Alpha virt. eigenvalues -- 1.96498 1.98644 2.05950 2.14364 2.14854 Alpha virt. eigenvalues -- 2.18437 2.21278 2.29291 2.33480 2.36537 Alpha virt. eigenvalues -- 2.38032 2.38061 2.49294 2.49411 2.62043 Alpha virt. eigenvalues -- 2.64666 2.72251 2.76874 2.88284 2.93820 Alpha virt. eigenvalues -- 2.97304 3.23651 3.95955 4.01077 4.13941 Alpha virt. eigenvalues -- 4.22205 4.26189 4.46739 4.56080 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.299420 0.347340 -0.110389 0.004746 -0.000235 0.000003 2 C 0.347340 4.448544 0.386193 -0.016743 0.003351 -0.000104 3 C -0.110389 0.386193 5.334021 0.543489 -0.060494 0.000293 4 C 0.004746 -0.016743 0.543489 4.459820 0.374847 -0.023166 5 C -0.000235 0.003351 -0.060494 0.374847 5.186056 0.358162 6 H 0.000003 -0.000104 0.000293 -0.023166 0.358162 0.532695 7 H 0.000006 0.000340 0.001240 -0.030327 0.365648 -0.024789 8 H 0.000003 -0.000104 0.000293 -0.023166 0.358162 -0.028201 9 O -0.000143 -0.003277 -0.056566 0.364664 -0.074174 0.001601 10 H 0.002767 -0.005792 -0.023396 -0.018780 0.005202 -0.000021 11 H -0.000431 -0.032309 0.346776 -0.030002 -0.004285 0.000090 12 O -0.074617 0.487337 -0.084806 -0.001754 0.000103 0.000011 13 H 0.350582 -0.020478 0.005492 -0.000102 0.000002 -0.000000 14 H 0.356342 -0.023904 0.002684 -0.000057 0.000004 -0.000000 15 H 0.356342 -0.023904 0.002684 -0.000057 0.000004 -0.000000 7 8 9 10 11 12 1 C 0.000006 0.000003 -0.000143 0.002767 -0.000431 -0.074617 2 C 0.000340 -0.000104 -0.003277 -0.005792 -0.032309 0.487337 3 C 0.001240 0.000293 -0.056566 -0.023396 0.346776 -0.084806 4 C -0.030327 -0.023166 0.364664 -0.018780 -0.030002 -0.001754 5 C 0.365648 0.358162 -0.074174 0.005202 -0.004285 0.000103 6 H -0.024789 -0.028201 0.001601 -0.000021 0.000090 0.000011 7 H 0.540926 -0.024789 0.002992 -0.000159 0.003338 0.000011 8 H -0.024789 0.532695 0.001601 -0.000021 0.000090 0.000011 9 O 0.002992 0.001601 8.219977 0.188339 0.003027 -0.046943 10 H -0.000159 -0.000021 0.188339 0.305550 0.000022 0.098443 11 H 0.003338 0.000090 0.003027 0.000022 0.582723 0.003274 12 O 0.000011 0.000011 -0.046943 0.098443 0.003274 8.156089 13 H -0.000000 -0.000000 0.000008 -0.000047 -0.000043 0.006261 14 H -0.000002 -0.000000 0.000010 -0.000090 0.000636 0.001243 15 H -0.000002 -0.000000 0.000010 -0.000090 0.000636 0.001243 13 14 15 1 C 0.350582 0.356342 0.356342 2 C -0.020478 -0.023904 -0.023904 3 C 0.005492 0.002684 0.002684 4 C -0.000102 -0.000057 -0.000057 5 C 0.000002 0.000004 0.000004 6 H -0.000000 -0.000000 -0.000000 7 H -0.000000 -0.000002 -0.000002 8 H -0.000000 -0.000000 -0.000000 9 O 0.000008 0.000010 0.000010 10 H -0.000047 -0.000090 -0.000090 11 H -0.000043 0.000636 0.000636 12 O 0.006261 0.001243 0.001243 13 H 0.522420 -0.021797 -0.021797 14 H -0.021797 0.541115 -0.027230 15 H -0.021797 -0.027230 0.541115 Mulliken charges: 1 1 C -0.531738 2 C 0.453509 3 C -0.287513 4 C 0.396588 5 C -0.512352 6 H 0.183425 7 H 0.165566 8 H 0.183425 9 O -0.601124 10 H 0.448074 11 H 0.126456 12 O -0.545906 13 H 0.179500 14 H 0.171045 15 H 0.171045 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.010148 2 C 0.453509 3 C -0.161057 4 C 0.396588 5 C 0.020065 9 O -0.153051 12 O -0.545906 Electronic spatial extent (au): = 892.2335 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5779 Y= 2.9226 Z= 0.0000 Tot= 2.9792 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.4502 YY= -43.1403 ZZ= -41.8713 XY= 0.8626 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7037 YY= -1.9864 ZZ= -0.7174 XY= 0.8626 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.5788 YYY= -4.1814 ZZZ= 0.0000 XYY= -1.0579 XXY= 8.3530 XXZ= -0.0000 XZZ= -0.4700 YZZ= -3.5129 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -806.7876 YYYY= -242.0754 ZZZZ= -51.7069 XXXY= -6.2630 XXXZ= 0.0000 YYYX= -2.0231 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -194.7403 XXZZ= -143.5673 YYZZ= -50.7593 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 1.4106 N-N= 2.972418040887D+02 E-N=-1.401170545263D+03 KE= 3.426135465186D+02 Symmetry A' KE= 3.282863330787D+02 Symmetry A" KE= 1.432721343997D+01 B after Tr= 0.005062 -0.000000 -0.001524 Rot= 1.000000 0.000000 0.000257 0.000000 Ang= 0.03 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,B8,5,A7,6,D6,0 H,9,B9,4,A8,5,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=1.51487562 B2=1.44487435 B3=1.37241867 B4=1.49769069 B5=1.09624021 B6=1.09214108 B7=1.09624021 B8=1.32820137 B9=1.00917933 B10=1.08371054 B11=1.24998251 B12=1.09159767 B13=1.09687903 B14=1.09687903 A1=118.61649533 A2=120.65191751 A3=124.09486968 A4=109.84286337 A5=111.61723658 A6=109.84286337 A7=113.59612716 A8=105.69434296 A9=119.90277294 A10=119.51668684 A11=109.70601285 A12=110.49773068 A13=110.49773068 D1=180. D2=180. D3=-121.26452081 D4=0. D5=121.26452081 D6=58.73547919 D7=180. D8=0. D9=180. D10=180. D11=-59.17650465 D12=59.17650465 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 enol Cs\\0,1\C,-0.0039387908,0.0000000018,0.000983224\C,-0.00294339 ,-0.0000000018,1.5158585144\C,1.2658869533,0.0000000063,2.2070397144\C ,1.3155328385,0.0000000034,3.5785601487\C,2.5853445239,0.0000000112,4. 3726984815\H,2.6170731081,-0.8814095376,5.0237384972\H,3.4648434492,0. 0000000195,3.7252003979\H,2.6170730946,0.8814095573,5.0237385015\O,0.2 193812362,-0.0000000069,4.3286071713\H,-0.5545594579,-0.0000000113,3.6 809508474\H,2.1897203969,0.0000000148,1.6405061269\O,-1.0902885866,-0. 0000000117,2.1324107863\H,-1.0318488566,-0.0000000052,-0.3664216791\H, 0.5222594228,0.8823064777,-0.3834570522\H,0.5222594364,-0.8823064641,- 0.3834570565\\Version=ES64L-G16RevC.01\State=1-A'\HF=-345.7998781\RMSD =5.794e-09\RMSF=3.650e-05\Dipole=1.1020131,0.,-0.3991979\Quadrupole=-1 .1138795,-0.5333478,1.6472274,0.,1.2430415,0.\PG=CS [SG(C5H4O2),X(H4)] \\@ The archive entry for this job was punched. EVERYTHING'S GOT A MORAL, IF ONLY YOU CAN FIND IT. -- LEWIS CARROL, ALICE IN WONDERLAND Job cpu time: 0 days 0 hours 2 minutes 32.4 seconds. Elapsed time: 0 days 0 hours 2 minutes 32.4 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Sun Jan 5 14:09:25 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-13362/442365/Gau-13134.chk" ------------------------------ C5H8O2 2,4-pentandione enol Cs ------------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0039387908,0.0000000018,0.000983224 C,0,-0.00294339,-0.0000000018,1.5158585144 C,0,1.2658869533,0.0000000063,2.2070397144 C,0,1.3155328385,0.0000000034,3.5785601487 C,0,2.5853445239,0.0000000112,4.3726984815 H,0,2.6170731081,-0.8814095376,5.0237384972 H,0,3.4648434492,0.0000000195,3.7252003979 H,0,2.6170730946,0.8814095573,5.0237385015 O,0,0.2193812362,-0.0000000069,4.3286071713 H,0,-0.5545594579,-0.0000000113,3.6809508474 H,0,2.1897203969,0.0000000148,1.6405061269 O,0,-1.0902885866,-0.0000000117,2.1324107863 H,0,-1.0318488566,-0.0000000052,-0.3664216791 H,0,0.5222594228,0.8823064777,-0.3834570522 H,0,0.5222594364,-0.8823064641,-0.3834570565 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5149 calculate D2E/DX2 analytically ! ! R2 R(1,13) 1.0916 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.0969 calculate D2E/DX2 analytically ! ! R4 R(1,15) 1.0969 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4449 calculate D2E/DX2 analytically ! ! R6 R(2,12) 1.25 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3724 calculate D2E/DX2 analytically ! ! R8 R(3,11) 1.0837 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4977 calculate D2E/DX2 analytically ! ! R10 R(4,9) 1.3282 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.0962 calculate D2E/DX2 analytically ! ! R12 R(5,7) 1.0921 calculate D2E/DX2 analytically ! ! R13 R(5,8) 1.0962 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.0092 calculate D2E/DX2 analytically ! ! A1 A(2,1,13) 109.706 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 110.4977 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 110.4977 calculate D2E/DX2 analytically ! ! A4 A(13,1,14) 109.4977 calculate D2E/DX2 analytically ! ! A5 A(13,1,15) 109.4977 calculate D2E/DX2 analytically ! ! A6 A(14,1,15) 107.1007 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 118.6165 calculate D2E/DX2 analytically ! ! A8 A(1,2,12) 119.5167 calculate D2E/DX2 analytically ! ! A9 A(3,2,12) 121.8668 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 120.6519 calculate D2E/DX2 analytically ! ! A11 A(2,3,11) 119.9028 calculate D2E/DX2 analytically ! ! A12 A(4,3,11) 119.4453 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 124.0949 calculate D2E/DX2 analytically ! ! A14 A(3,4,9) 122.309 calculate D2E/DX2 analytically ! ! A15 A(5,4,9) 113.5961 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 109.8429 calculate D2E/DX2 analytically ! ! A17 A(4,5,7) 111.6172 calculate D2E/DX2 analytically ! ! A18 A(4,5,8) 109.8429 calculate D2E/DX2 analytically ! ! A19 A(6,5,7) 109.1953 calculate D2E/DX2 analytically ! ! A20 A(6,5,8) 107.0333 calculate D2E/DX2 analytically ! ! A21 A(7,5,8) 109.1953 calculate D2E/DX2 analytically ! ! A22 A(4,9,10) 105.6943 calculate D2E/DX2 analytically ! ! D1 D(13,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(13,1,2,12) 0.0 calculate D2E/DX2 analytically ! ! D3 D(14,1,2,3) -59.1765 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,12) 120.8235 calculate D2E/DX2 analytically ! ! D5 D(15,1,2,3) 59.1765 calculate D2E/DX2 analytically ! ! D6 D(15,1,2,12) -120.8235 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,11) 0.0 calculate D2E/DX2 analytically ! ! D9 D(12,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D10 D(12,2,3,11) 180.0 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,9) 0.0 calculate D2E/DX2 analytically ! ! D13 D(11,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D14 D(11,3,4,9) 180.0 calculate D2E/DX2 analytically ! ! D15 D(3,4,5,6) -121.2645 calculate D2E/DX2 analytically ! ! D16 D(3,4,5,7) 0.0 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,8) 121.2645 calculate D2E/DX2 analytically ! ! D18 D(9,4,5,6) 58.7355 calculate D2E/DX2 analytically ! ! D19 D(9,4,5,7) 180.0 calculate D2E/DX2 analytically ! ! D20 D(9,4,5,8) -58.7355 calculate D2E/DX2 analytically ! ! D21 D(3,4,9,10) 0.0 calculate D2E/DX2 analytically ! ! D22 D(5,4,9,10) 180.0 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 -0.003939 0.000000 0.000983 2 6 0 -0.002943 -0.000000 1.515859 3 6 0 1.265887 0.000000 2.207040 4 6 0 1.315533 0.000000 3.578560 5 6 0 2.585345 0.000000 4.372698 6 1 0 2.617073 -0.881410 5.023738 7 1 0 3.464843 0.000000 3.725200 8 1 0 2.617073 0.881410 5.023739 9 8 0 0.219381 -0.000000 4.328607 10 1 0 -0.554559 -0.000000 3.680951 11 1 0 2.189720 0.000000 1.640506 12 8 0 -1.090289 -0.000000 2.132411 13 1 0 -1.031849 -0.000000 -0.366422 14 1 0 0.522259 0.882306 -0.383457 15 1 0 0.522259 -0.882306 -0.383457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514876 0.000000 3 C 2.545416 1.444874 0.000000 4 C 3.813143 2.448084 1.372419 0.000000 5 C 5.080973 3.854967 2.535951 1.497691 0.000000 6 H 5.733643 4.466161 3.245979 2.135282 1.096240 7 H 5.089425 4.111780 2.672119 2.154307 1.092141 8 H 5.733643 4.466161 3.245979 2.135282 1.096240 9 O 4.333382 2.821521 2.365634 1.328201 2.366374 10 H 3.720933 2.234257 2.342315 1.872893 3.215200 11 H 2.738645 2.196204 1.083711 2.126090 2.760687 12 O 2.392308 1.249983 2.357357 2.807013 4.304552 13 H 1.091598 2.145140 3.449970 4.590543 5.961824 14 H 1.096879 2.159098 2.835863 4.135859 5.258878 15 H 1.096879 2.159098 2.835863 4.135859 5.258878 6 7 8 9 10 6 H 0.000000 7 H 1.783760 0.000000 8 H 1.762819 1.783760 0.000000 9 O 2.647455 3.301079 2.647455 0.000000 10 H 3.555167 4.019646 3.555167 1.009179 0.000000 11 H 3.522183 2.443745 3.522183 3.332885 3.419720 12 O 4.783429 4.825578 4.783429 2.557052 1.638591 13 H 6.568511 6.079606 6.568511 4.858896 4.075418 14 H 6.061081 5.130140 5.798794 4.803514 4.296209 15 H 5.798794 5.130140 6.061081 4.803514 4.296209 11 12 13 14 15 11 H 0.000000 12 O 3.316689 0.000000 13 H 3.795559 2.499516 0.000000 14 H 2.766824 3.115825 1.787179 0.000000 15 H 2.766824 3.115825 1.787179 1.764613 0.000000 Stoichiometry C5H8O2 Framework group CS[SG(C5H4O2),X(H4)] Deg. of freedom 25 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.544883 0.787797 -0.000000 2 6 0 1.247198 0.006220 -0.000000 3 6 0 0.000000 0.735712 -0.000000 4 6 0 -1.200060 0.069837 0.000000 5 6 0 -2.535926 0.746993 -0.000000 6 1 0 -3.109792 0.437901 0.881410 7 1 0 -2.435739 1.834529 -0.000000 8 1 0 -3.109792 0.437901 -0.881410 9 8 0 -1.276157 -1.256183 0.000000 10 1 0 -0.321838 -1.584387 0.000000 11 1 0 0.007959 1.819394 -0.000000 12 8 0 1.280862 -1.243309 0.000000 13 1 0 3.390400 0.097372 -0.000000 14 1 0 2.602295 1.436937 -0.882306 15 1 0 2.602295 1.436937 0.882306 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7919075 1.7011208 1.3367273 Standard basis: 6-31G(d) (6D, 7F) There are 89 symmetry adapted cartesian basis functions of A' symmetry. There are 32 symmetry adapted cartesian basis functions of A" symmetry. There are 89 symmetry adapted basis functions of A' symmetry. There are 32 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 297.2418040887 Hartrees. NAtoms= 15 NActive= 15 NUniq= 13 SFac= 1.33D+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= 1.70D-03 NBF= 89 32 NBsUse= 121 1.00D-06 EigRej= -1.00D+00 NBFU= 89 32 Initial guess from the checkpoint file: "/scratch/webmo-13362/442365/Gau-13134.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Initial guess 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') Keep R1 ints in memory in symmetry-blocked form, NReq=41594538. 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) = -345.799878145 A.U. after 1 cycles NFock= 1 Conv=0.36D-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 symmetry-blocked form, NReq=41600816. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 42. 42 vectors produced by pass 0 Test12= 6.04D-15 2.38D-09 XBig12= 9.29D+01 7.94D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 6.04D-15 2.38D-09 XBig12= 1.68D+01 8.94D-01. 42 vectors produced by pass 2 Test12= 6.04D-15 2.38D-09 XBig12= 1.14D-01 9.32D-02. 42 vectors produced by pass 3 Test12= 6.04D-15 2.38D-09 XBig12= 3.04D-04 2.58D-03. 42 vectors produced by pass 4 Test12= 6.04D-15 2.38D-09 XBig12= 3.78D-07 1.14D-04. 26 vectors produced by pass 5 Test12= 6.04D-15 2.38D-09 XBig12= 2.64D-10 2.09D-06. 3 vectors produced by pass 6 Test12= 6.04D-15 2.38D-09 XBig12= 1.62D-13 6.64D-08. 1 vectors produced by pass 7 Test12= 6.04D-15 2.38D-09 XBig12= 1.04D-16 2.50D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 240 with 42 vectors. Isotropic polarizability for W= 0.000000 60.25 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 -- -19.17645 -19.13610 -10.27620 -10.27403 -10.19837 Alpha occ. eigenvalues -- -10.18834 -10.17886 -1.07251 -1.02394 -0.79439 Alpha occ. eigenvalues -- -0.75169 -0.71083 -0.59909 -0.56776 -0.49283 Alpha occ. eigenvalues -- -0.47434 -0.45211 -0.43465 -0.42393 -0.41803 Alpha occ. eigenvalues -- -0.41069 -0.38448 -0.37684 -0.36330 -0.34927 Alpha occ. eigenvalues -- -0.25370 -0.23796 Alpha virt. eigenvalues -- -0.04116 0.07253 0.09696 0.11573 0.12964 Alpha virt. eigenvalues -- 0.15225 0.16883 0.16932 0.18459 0.18517 Alpha virt. eigenvalues -- 0.22552 0.23291 0.27162 0.34194 0.39194 Alpha virt. eigenvalues -- 0.42228 0.51275 0.53118 0.54543 0.54647 Alpha virt. eigenvalues -- 0.57392 0.58702 0.59835 0.60577 0.64810 Alpha virt. eigenvalues -- 0.66541 0.66628 0.70560 0.71876 0.73986 Alpha virt. eigenvalues -- 0.78783 0.84216 0.85376 0.86824 0.88805 Alpha virt. eigenvalues -- 0.89553 0.92146 0.93258 0.94478 0.96359 Alpha virt. eigenvalues -- 0.98144 1.01893 1.06046 1.10176 1.13568 Alpha virt. eigenvalues -- 1.18527 1.21104 1.24916 1.31123 1.36261 Alpha virt. eigenvalues -- 1.41735 1.42875 1.48276 1.48482 1.63079 Alpha virt. eigenvalues -- 1.69302 1.73263 1.74331 1.77931 1.79197 Alpha virt. eigenvalues -- 1.81446 1.87681 1.88456 1.91499 1.93418 Alpha virt. eigenvalues -- 1.96498 1.98644 2.05950 2.14364 2.14854 Alpha virt. eigenvalues -- 2.18437 2.21278 2.29291 2.33480 2.36537 Alpha virt. eigenvalues -- 2.38032 2.38061 2.49294 2.49411 2.62043 Alpha virt. eigenvalues -- 2.64666 2.72251 2.76874 2.88284 2.93820 Alpha virt. eigenvalues -- 2.97304 3.23651 3.95955 4.01077 4.13941 Alpha virt. eigenvalues -- 4.22204 4.26189 4.46739 4.56080 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.299420 0.347340 -0.110389 0.004746 -0.000235 0.000003 2 C 0.347340 4.448545 0.386193 -0.016743 0.003351 -0.000104 3 C -0.110389 0.386193 5.334022 0.543489 -0.060494 0.000293 4 C 0.004746 -0.016743 0.543489 4.459819 0.374847 -0.023166 5 C -0.000235 0.003351 -0.060494 0.374847 5.186055 0.358162 6 H 0.000003 -0.000104 0.000293 -0.023166 0.358162 0.532695 7 H 0.000006 0.000340 0.001240 -0.030327 0.365648 -0.024789 8 H 0.000003 -0.000104 0.000293 -0.023166 0.358162 -0.028201 9 O -0.000143 -0.003277 -0.056566 0.364664 -0.074174 0.001601 10 H 0.002767 -0.005792 -0.023396 -0.018780 0.005202 -0.000021 11 H -0.000431 -0.032309 0.346776 -0.030002 -0.004285 0.000090 12 O -0.074617 0.487337 -0.084806 -0.001754 0.000103 0.000011 13 H 0.350582 -0.020478 0.005492 -0.000102 0.000002 -0.000000 14 H 0.356342 -0.023904 0.002684 -0.000057 0.000004 -0.000000 15 H 0.356342 -0.023904 0.002684 -0.000057 0.000004 -0.000000 7 8 9 10 11 12 1 C 0.000006 0.000003 -0.000143 0.002767 -0.000431 -0.074617 2 C 0.000340 -0.000104 -0.003277 -0.005792 -0.032309 0.487337 3 C 0.001240 0.000293 -0.056566 -0.023396 0.346776 -0.084806 4 C -0.030327 -0.023166 0.364664 -0.018780 -0.030002 -0.001754 5 C 0.365648 0.358162 -0.074174 0.005202 -0.004285 0.000103 6 H -0.024789 -0.028201 0.001601 -0.000021 0.000090 0.000011 7 H 0.540927 -0.024789 0.002992 -0.000159 0.003338 0.000011 8 H -0.024789 0.532695 0.001601 -0.000021 0.000090 0.000011 9 O 0.002992 0.001601 8.219976 0.188339 0.003027 -0.046943 10 H -0.000159 -0.000021 0.188339 0.305550 0.000022 0.098443 11 H 0.003338 0.000090 0.003027 0.000022 0.582723 0.003274 12 O 0.000011 0.000011 -0.046943 0.098443 0.003274 8.156089 13 H -0.000000 -0.000000 0.000008 -0.000047 -0.000043 0.006261 14 H -0.000002 -0.000000 0.000010 -0.000090 0.000636 0.001243 15 H -0.000002 -0.000000 0.000010 -0.000090 0.000636 0.001243 13 14 15 1 C 0.350582 0.356342 0.356342 2 C -0.020478 -0.023904 -0.023904 3 C 0.005492 0.002684 0.002684 4 C -0.000102 -0.000057 -0.000057 5 C 0.000002 0.000004 0.000004 6 H -0.000000 -0.000000 -0.000000 7 H -0.000000 -0.000002 -0.000002 8 H -0.000000 -0.000000 -0.000000 9 O 0.000008 0.000010 0.000010 10 H -0.000047 -0.000090 -0.000090 11 H -0.000043 0.000636 0.000636 12 O 0.006261 0.001243 0.001243 13 H 0.522420 -0.021797 -0.021797 14 H -0.021797 0.541115 -0.027230 15 H -0.021797 -0.027230 0.541115 Mulliken charges: 1 1 C -0.531737 2 C 0.453509 3 C -0.287514 4 C 0.396588 5 C -0.512352 6 H 0.183425 7 H 0.165566 8 H 0.183425 9 O -0.601124 10 H 0.448074 11 H 0.126456 12 O -0.545906 13 H 0.179500 14 H 0.171045 15 H 0.171045 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.010148 2 C 0.453509 3 C -0.161058 4 C 0.396588 5 C 0.020065 9 O -0.153051 12 O -0.545906 APT charges: 1 1 C -0.090259 2 C 0.955405 3 C -0.693522 4 C 0.814620 5 C -0.018059 6 H 0.004273 7 H 0.008303 8 H 0.004273 9 O -0.703087 10 H 0.396010 11 H 0.040729 12 O -0.736718 13 H 0.010052 14 H 0.003990 15 H 0.003990 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.072227 2 C 0.955405 3 C -0.652793 4 C 0.814620 5 C -0.001210 9 O -0.307077 12 O -0.736718 Electronic spatial extent (au): = 892.2335 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5779 Y= 2.9226 Z= 0.0000 Tot= 2.9792 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.4502 YY= -43.1403 ZZ= -41.8713 XY= 0.8626 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7038 YY= -1.9864 ZZ= -0.7174 XY= 0.8626 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.5788 YYY= -4.1814 ZZZ= -0.0000 XYY= -1.0578 XXY= 8.3530 XXZ= -0.0000 XZZ= -0.4700 YZZ= -3.5129 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -806.7876 YYYY= -242.0754 ZZZZ= -51.7069 XXXY= -6.2629 XXXZ= -0.0000 YYYX= -2.0231 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -194.7403 XXZZ= -143.5673 YYZZ= -50.7593 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 1.4106 N-N= 2.972418040887D+02 E-N=-1.401170546161D+03 KE= 3.426135468274D+02 Symmetry A' KE= 3.282863334312D+02 Symmetry A" KE= 1.432721339621D+01 Exact polarizability: 86.198 2.370 59.094 0.000 -0.000 35.446 Approx polarizability: 117.569 4.795 97.001 -0.000 -0.000 50.597 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -5.2253 -0.7088 0.0007 0.0010 0.0012 3.5618 Low frequencies --- 41.3544 119.0047 153.3714 Diagonal vibrational polarizability: 13.2798732 6.3373540 12.8294447 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 -- 41.3530 119.0047 153.3712 Red. masses -- 1.0621 1.5909 2.1099 Frc consts -- 0.0011 0.0133 0.0292 IR Inten -- 0.3579 1.2719 0.0204 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.02 0.00 -0.00 -0.13 0.00 -0.00 0.12 2 6 -0.00 -0.00 0.02 -0.00 -0.00 0.04 0.00 0.00 -0.07 3 6 0.00 -0.00 0.04 -0.00 0.00 0.15 0.00 0.00 -0.11 4 6 0.00 0.00 0.01 -0.00 -0.00 0.05 0.00 0.00 0.02 5 6 0.00 -0.00 0.02 -0.00 0.00 -0.08 -0.00 -0.00 -0.03 6 1 -0.01 -0.03 -0.00 -0.26 -0.34 -0.37 -0.22 -0.36 -0.31 7 1 0.00 -0.00 0.06 0.00 0.00 0.35 -0.00 -0.00 0.42 8 1 0.01 0.03 -0.00 0.26 0.34 -0.37 0.22 0.36 -0.31 9 8 0.00 0.00 -0.04 -0.00 -0.00 -0.03 -0.00 0.00 0.18 10 1 0.00 0.00 -0.04 -0.00 -0.00 0.02 -0.00 -0.00 0.06 11 1 0.00 -0.00 0.08 -0.00 0.00 0.18 0.00 0.00 -0.17 12 8 -0.00 -0.00 -0.01 0.00 0.00 0.05 -0.00 0.00 -0.13 13 1 -0.00 0.00 0.50 0.00 0.00 -0.30 0.00 -0.00 0.28 14 1 0.21 -0.45 -0.34 -0.15 0.04 -0.11 0.15 -0.02 0.11 15 1 -0.21 0.45 -0.34 0.15 -0.04 -0.11 -0.15 0.02 0.11 4 5 6 A" A' A' Frequencies -- 181.0336 235.5196 378.3004 Red. masses -- 2.8466 3.1839 4.3087 Frc consts -- 0.0550 0.1041 0.3633 IR Inten -- 0.0968 2.0668 5.4694 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 -0.11 0.18 0.00 -0.24 0.03 0.00 2 6 -0.00 0.00 -0.02 0.04 -0.09 -0.00 -0.13 -0.04 -0.00 3 6 -0.00 0.00 -0.21 0.01 -0.15 -0.00 0.01 0.04 -0.00 4 6 -0.00 -0.00 -0.09 -0.02 -0.05 -0.00 0.08 -0.05 0.00 5 6 -0.00 -0.00 0.19 0.10 0.17 0.00 0.18 0.07 0.00 6 1 0.02 -0.41 0.06 0.03 0.30 0.00 0.12 0.19 0.00 7 1 -0.00 -0.00 0.68 0.33 0.15 0.00 0.38 0.06 0.00 8 1 -0.02 0.41 0.06 0.03 0.30 -0.00 0.12 0.19 -0.00 9 8 0.00 -0.00 -0.13 -0.15 -0.06 0.00 0.28 -0.02 0.00 10 1 0.00 0.00 -0.08 -0.22 -0.16 -0.00 0.39 0.12 0.00 11 1 -0.00 0.00 -0.23 0.02 -0.14 -0.00 0.04 0.03 0.00 12 8 -0.00 0.00 0.20 0.16 -0.07 0.00 -0.22 -0.07 0.00 13 1 0.00 -0.00 0.01 0.07 0.41 0.00 -0.10 0.20 -0.00 14 1 0.01 0.01 0.01 -0.28 0.20 0.00 -0.37 0.05 0.00 15 1 -0.01 -0.01 0.01 -0.28 0.20 -0.00 -0.37 0.05 -0.00 7 8 9 A' A' A" Frequencies -- 394.9583 510.2582 552.1642 Red. masses -- 3.3850 4.1697 2.9701 Frc consts -- 0.3111 0.6396 0.5335 IR Inten -- 2.8126 12.9775 0.1968 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.04 -0.00 -0.05 -0.13 0.00 0.00 -0.00 -0.01 2 6 0.03 -0.17 -0.00 -0.07 -0.01 0.00 0.00 0.00 -0.25 3 6 0.10 0.01 -0.00 -0.14 -0.03 0.00 -0.00 -0.00 -0.03 4 6 0.02 0.18 0.00 -0.16 0.00 -0.00 -0.00 -0.00 0.30 5 6 -0.14 -0.09 0.00 -0.18 0.17 -0.00 -0.00 0.00 0.01 6 1 -0.03 -0.29 -0.00 -0.26 0.34 0.01 -0.36 0.21 -0.16 7 1 -0.49 -0.06 0.00 0.09 0.15 0.00 0.00 0.00 -0.25 8 1 -0.03 -0.29 0.00 -0.26 0.34 -0.01 0.36 -0.21 -0.16 9 8 0.05 0.19 -0.00 0.22 -0.01 0.00 0.00 -0.00 -0.10 10 1 0.01 0.12 -0.00 0.31 0.19 0.00 0.00 0.00 -0.10 11 1 0.32 0.01 0.00 -0.06 -0.03 -0.00 -0.00 -0.00 0.05 12 8 0.09 -0.17 0.00 0.26 -0.01 -0.00 0.00 0.00 0.10 13 1 0.08 0.28 -0.00 -0.22 -0.33 -0.00 -0.00 -0.00 0.24 14 1 -0.30 0.06 0.00 0.10 -0.15 -0.01 0.33 0.16 0.13 15 1 -0.30 0.06 -0.00 0.10 -0.15 0.01 -0.33 -0.16 0.13 10 11 12 A" A' A" Frequencies -- 644.3321 650.1853 788.2160 Red. masses -- 2.6208 3.9087 1.1410 Frc consts -- 0.6411 0.9735 0.4177 IR Inten -- 0.2574 12.4024 31.8904 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.04 0.25 0.17 -0.00 0.00 -0.00 0.00 2 6 0.00 0.00 0.23 0.13 -0.05 0.00 0.00 0.00 0.00 3 6 0.00 -0.00 -0.20 0.02 -0.10 0.00 0.00 -0.00 -0.11 4 6 -0.00 -0.00 0.20 -0.10 -0.04 -0.00 -0.00 -0.00 -0.02 5 6 -0.00 0.00 0.02 -0.21 0.09 -0.00 -0.00 -0.00 0.01 6 1 -0.26 0.13 -0.11 -0.26 0.20 0.01 -0.04 0.01 -0.02 7 1 -0.00 -0.00 -0.14 -0.07 0.09 0.00 -0.00 0.00 -0.05 8 1 0.26 -0.13 -0.11 -0.26 0.20 -0.01 0.04 -0.01 -0.02 9 8 0.00 -0.00 -0.06 0.10 -0.05 0.00 -0.00 0.00 0.02 10 1 0.00 0.00 -0.30 0.20 0.14 0.00 0.00 0.00 0.15 11 1 -0.00 -0.00 -0.24 0.04 -0.10 -0.00 -0.00 -0.00 0.98 12 8 -0.00 -0.00 -0.07 -0.19 -0.08 -0.00 -0.00 0.00 0.01 13 1 0.00 0.00 -0.24 0.45 0.41 -0.00 0.00 -0.00 -0.02 14 1 -0.39 -0.21 -0.15 0.09 0.19 0.01 -0.04 -0.02 -0.01 15 1 0.39 0.21 -0.15 0.09 0.19 -0.01 0.04 0.02 -0.01 13 14 15 A' A' A" Frequencies -- 925.7682 950.7309 959.6073 Red. masses -- 3.4443 3.4411 1.0903 Frc consts -- 1.7392 1.8326 0.5916 IR Inten -- 29.2576 1.4967 92.4618 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.16 -0.00 0.13 -0.02 0.00 -0.00 0.00 0.01 2 6 -0.14 -0.04 0.00 -0.05 -0.09 0.00 0.00 0.00 0.01 3 6 -0.17 -0.13 0.00 -0.16 0.35 -0.00 0.00 -0.00 -0.01 4 6 -0.12 0.01 -0.00 -0.02 0.01 0.00 0.00 -0.00 0.03 5 6 0.18 -0.09 -0.00 0.04 -0.07 0.00 -0.00 0.00 0.01 6 1 0.19 -0.10 0.00 -0.04 0.14 0.02 -0.01 -0.01 -0.00 7 1 0.28 -0.11 -0.00 0.35 -0.09 0.00 -0.00 0.00 0.01 8 1 0.19 -0.10 -0.00 -0.04 0.14 -0.02 0.01 0.01 -0.00 9 8 0.02 0.19 0.00 -0.02 -0.06 -0.00 0.00 0.00 -0.06 10 1 0.06 0.22 -0.00 -0.09 -0.15 0.00 0.00 0.00 0.98 11 1 -0.18 -0.14 0.00 -0.27 0.37 -0.00 0.00 -0.00 -0.15 12 8 0.01 -0.10 0.00 0.06 -0.14 -0.00 -0.00 0.00 -0.03 13 1 -0.17 -0.18 0.00 0.44 0.36 -0.00 -0.00 -0.00 -0.01 14 1 0.46 0.08 -0.03 -0.14 0.06 0.04 -0.02 -0.02 -0.01 15 1 0.46 0.08 0.03 -0.14 0.06 -0.04 0.02 0.02 -0.01 16 17 18 A' A' A" Frequencies -- 1017.6588 1045.1641 1054.2388 Red. masses -- 1.9958 1.4541 1.7959 Frc consts -- 1.2178 0.9359 1.1760 IR Inten -- 12.1042 8.2024 10.5093 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.15 0.00 -0.04 0.02 -0.00 0.00 -0.00 -0.16 2 6 -0.09 -0.03 -0.00 0.02 0.01 0.00 0.00 -0.00 0.19 3 6 0.07 0.11 -0.00 0.08 0.01 -0.00 -0.00 0.00 -0.06 4 6 0.07 0.01 -0.00 0.01 -0.02 -0.00 0.00 0.00 0.05 5 6 -0.04 0.07 -0.00 -0.07 -0.14 0.00 0.00 0.00 -0.04 6 1 -0.02 -0.04 -0.02 -0.22 0.37 0.08 0.13 -0.04 0.04 7 1 -0.25 0.09 0.00 0.65 -0.20 -0.00 -0.00 0.00 0.08 8 1 -0.02 -0.04 0.02 -0.22 0.37 -0.08 -0.13 0.04 0.04 9 8 -0.01 -0.11 0.00 -0.02 0.06 -0.00 0.00 -0.00 -0.01 10 1 -0.04 -0.19 -0.00 -0.06 -0.04 0.00 0.00 -0.00 -0.01 11 1 0.30 0.11 0.00 0.26 0.01 -0.00 -0.00 0.00 0.02 12 8 0.00 -0.09 0.00 -0.01 0.01 -0.00 0.00 -0.00 -0.03 13 1 -0.42 -0.34 -0.00 -0.15 -0.11 0.00 0.00 0.00 0.32 14 1 0.45 0.03 -0.06 0.07 -0.01 -0.02 0.49 0.36 0.15 15 1 0.45 0.03 0.06 0.07 -0.01 0.02 -0.49 -0.36 0.15 19 20 21 A" A' A' Frequencies -- 1078.4888 1204.5838 1285.3502 Red. masses -- 1.6170 1.4522 3.3587 Frc consts -- 1.1082 1.2415 3.2694 IR Inten -- 3.0591 15.4238 140.8812 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.04 0.05 -0.03 -0.00 -0.09 0.04 -0.00 2 6 0.00 0.00 -0.05 -0.10 -0.01 0.00 0.32 0.02 -0.00 3 6 0.00 -0.00 -0.03 -0.00 -0.01 0.00 -0.02 0.09 0.00 4 6 -0.00 -0.00 0.16 -0.10 0.06 0.00 -0.23 0.11 -0.00 5 6 0.00 -0.00 -0.16 0.04 -0.01 0.00 0.08 -0.03 0.00 6 1 0.57 -0.18 0.17 0.08 -0.07 0.00 0.15 -0.13 0.01 7 1 0.00 -0.00 0.33 0.09 -0.02 -0.00 0.22 -0.05 0.00 8 1 -0.57 0.18 0.17 0.08 -0.07 -0.00 0.15 -0.13 -0.01 9 8 0.00 0.00 -0.01 -0.00 -0.06 -0.00 -0.02 -0.10 0.00 10 1 0.00 0.00 -0.05 0.06 0.08 0.00 0.23 0.51 -0.00 11 1 0.00 -0.00 0.09 0.92 -0.02 -0.00 0.07 0.11 0.00 12 8 -0.00 0.00 0.01 0.01 0.06 -0.00 -0.04 -0.05 0.00 13 1 0.00 -0.00 -0.08 0.20 0.16 0.00 -0.39 -0.32 0.00 14 1 -0.11 -0.09 -0.04 -0.05 0.04 0.04 -0.03 -0.14 -0.12 15 1 0.11 0.09 -0.04 -0.05 0.04 -0.04 -0.03 -0.14 0.12 22 23 24 A' A' A' Frequencies -- 1409.1975 1417.4155 1438.3569 Red. masses -- 1.4601 1.7930 1.4630 Frc consts -- 1.7084 2.1224 1.7833 IR Inten -- 36.8086 78.1716 28.1685 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.08 0.00 -0.08 -0.03 0.00 0.04 0.01 -0.00 2 6 0.00 0.06 0.00 0.04 -0.08 -0.00 -0.06 0.05 -0.00 3 6 0.07 0.03 -0.00 -0.06 -0.05 -0.00 0.07 0.02 -0.00 4 6 -0.04 -0.08 -0.00 0.02 0.18 0.00 0.00 -0.07 0.00 5 6 0.01 0.01 -0.00 -0.07 -0.01 0.00 -0.13 0.07 0.00 6 1 -0.05 -0.04 -0.06 0.28 -0.01 0.21 0.42 -0.29 0.23 7 1 -0.03 0.01 0.00 0.28 -0.04 -0.00 0.49 0.00 -0.00 8 1 -0.05 -0.04 0.06 0.28 -0.01 -0.21 0.42 -0.29 -0.23 9 8 -0.04 0.01 0.00 0.05 -0.06 -0.00 -0.02 0.01 -0.00 10 1 0.19 0.37 -0.00 -0.21 -0.41 0.00 0.11 0.17 -0.00 11 1 -0.04 0.04 0.00 -0.20 -0.05 -0.00 -0.09 0.02 -0.00 12 8 0.01 -0.04 0.00 -0.02 0.06 -0.00 0.02 -0.03 0.00 13 1 0.27 0.39 -0.00 0.16 0.25 0.00 -0.04 -0.09 0.00 14 1 0.41 0.21 0.23 0.34 0.09 0.11 -0.13 0.01 -0.01 15 1 0.41 0.21 -0.23 0.34 0.09 -0.11 -0.13 0.01 0.01 25 26 27 A' A' A" Frequencies -- 1485.5297 1498.6721 1499.7789 Red. masses -- 1.6488 1.1317 1.0444 Frc consts -- 2.1437 1.4976 1.3841 IR Inten -- 147.6695 7.8493 9.1929 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.02 0.00 0.02 -0.04 -0.00 0.00 -0.00 -0.01 2 6 -0.09 0.02 0.00 0.06 0.01 -0.00 0.00 0.00 -0.00 3 6 0.10 -0.04 -0.00 -0.05 0.00 -0.00 -0.00 0.00 0.00 4 6 -0.02 0.13 -0.00 0.01 -0.02 0.00 0.00 -0.00 -0.02 5 6 0.02 -0.07 -0.00 -0.00 0.03 0.00 -0.00 0.00 -0.05 6 1 0.08 0.31 0.17 -0.08 -0.14 -0.10 -0.12 0.47 0.05 7 1 -0.24 -0.04 0.00 0.12 0.01 -0.00 0.00 0.00 0.72 8 1 0.08 0.31 -0.17 -0.08 -0.14 0.10 0.12 -0.47 0.05 9 8 -0.02 -0.08 0.00 0.02 0.02 -0.00 0.00 0.00 0.00 10 1 0.16 0.32 0.00 -0.12 -0.24 -0.00 -0.00 -0.00 0.01 11 1 -0.36 -0.04 -0.00 0.17 0.01 -0.00 0.00 0.00 0.01 12 8 0.01 -0.02 -0.00 -0.01 -0.01 0.00 -0.00 -0.00 0.00 13 1 -0.12 -0.22 -0.00 -0.22 -0.31 0.00 -0.00 -0.00 0.08 14 1 -0.16 0.29 0.20 -0.10 0.45 0.34 -0.05 0.02 0.01 15 1 -0.16 0.29 -0.20 -0.10 0.45 -0.34 0.05 -0.02 0.01 28 29 30 A" A' A' Frequencies -- 1504.5812 1517.4780 1675.3723 Red. masses -- 1.0472 1.3244 2.3638 Frc consts -- 1.3968 1.7969 3.9092 IR Inten -- 6.1615 46.2163 288.7882 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.06 0.02 0.01 0.00 0.01 0.02 -0.00 2 6 -0.00 -0.00 -0.02 -0.07 -0.02 0.00 0.02 -0.22 -0.00 3 6 0.00 -0.00 0.00 0.09 -0.02 -0.00 -0.12 0.00 0.00 4 6 -0.00 0.00 0.00 -0.02 0.10 -0.00 0.19 -0.01 -0.00 5 6 0.00 -0.00 0.00 0.02 0.03 -0.00 -0.04 0.01 0.00 6 1 0.02 -0.05 -0.00 -0.34 -0.32 -0.34 -0.07 -0.04 -0.04 7 1 -0.00 -0.00 -0.08 0.44 -0.02 0.00 0.13 -0.00 -0.00 8 1 -0.02 0.05 -0.00 -0.34 -0.32 0.34 -0.07 -0.04 0.04 9 8 -0.00 -0.00 -0.00 0.00 -0.04 0.00 -0.06 -0.02 0.00 10 1 0.00 0.00 -0.00 0.01 0.01 0.00 0.29 0.85 -0.00 11 1 -0.00 -0.00 -0.01 -0.32 -0.02 0.00 0.06 -0.01 -0.00 12 8 0.00 0.00 0.00 0.01 0.02 0.00 -0.00 0.11 -0.00 13 1 0.00 0.00 0.73 0.03 0.02 -0.00 -0.08 -0.10 0.00 14 1 -0.45 0.17 0.06 -0.02 -0.04 -0.03 0.04 0.08 0.05 15 1 0.45 -0.17 0.06 -0.02 -0.04 0.03 0.04 0.08 -0.05 31 32 33 A' A' A' Frequencies -- 1705.5119 3027.1684 3052.2647 Red. masses -- 6.2297 1.0717 1.0383 Frc consts -- 10.6765 5.7863 5.6992 IR Inten -- 305.5999 279.7797 5.5260 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.00 0.00 0.01 -0.00 0.03 0.04 0.00 2 6 0.02 0.40 -0.00 0.01 -0.02 -0.00 -0.00 0.00 -0.00 3 6 -0.25 -0.14 0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 4 6 0.31 0.20 -0.00 0.00 0.01 -0.00 0.00 -0.00 -0.00 5 6 -0.05 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 6 1 -0.17 -0.03 -0.09 0.03 0.02 -0.05 -0.01 -0.01 0.02 7 1 0.26 -0.03 0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 8 1 -0.17 -0.03 0.09 0.03 0.02 0.05 -0.01 -0.01 -0.02 9 8 -0.05 -0.08 -0.00 -0.06 0.02 -0.00 0.01 -0.00 0.00 10 1 0.19 0.32 0.00 0.88 -0.44 0.00 -0.10 0.05 0.00 11 1 0.36 -0.17 0.00 -0.01 -0.01 -0.00 0.00 0.01 -0.00 12 8 0.00 -0.24 0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 13 1 0.15 0.18 -0.00 -0.02 0.01 -0.00 -0.29 0.25 0.00 14 1 -0.04 -0.13 -0.08 -0.00 -0.05 0.07 -0.03 -0.37 0.53 15 1 -0.04 -0.13 0.08 -0.00 -0.05 -0.07 -0.03 -0.37 -0.53 34 35 36 A' A" A" Frequencies -- 3058.7204 3109.4270 3114.9525 Red. masses -- 1.0376 1.0999 1.1002 Frc consts -- 5.7197 6.2658 6.2894 IR Inten -- 17.8536 10.4650 8.0057 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 0.00 -0.00 -0.09 0.00 -0.00 -0.00 2 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 3 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 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 0.05 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.09 6 1 -0.32 -0.18 0.52 0.00 0.00 -0.00 -0.37 -0.21 0.56 7 1 0.05 0.42 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.02 8 1 -0.32 -0.18 -0.52 -0.00 -0.00 -0.00 0.37 0.21 0.56 9 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 10 1 0.07 -0.03 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 11 1 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 12 8 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 13 1 0.01 -0.01 0.00 -0.00 0.00 -0.02 -0.00 0.00 -0.00 14 1 0.00 0.01 -0.02 -0.03 -0.43 0.56 -0.00 -0.00 0.00 15 1 0.00 0.01 0.02 0.03 0.43 0.56 0.00 0.00 0.00 37 38 39 A' A' A' Frequencies -- 3158.9613 3167.2583 3225.2123 Red. masses -- 1.1019 1.1015 1.0914 Frc consts -- 6.4786 6.5101 6.6886 IR Inten -- 11.5483 12.5813 4.6501 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 -0.06 0.07 -0.00 0.00 -0.00 -0.00 2 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 3 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.09 -0.00 4 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 5 6 -0.03 -0.09 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 6 1 0.15 0.07 -0.24 0.00 0.00 -0.00 0.00 0.00 -0.01 7 1 0.09 0.90 -0.00 0.00 0.01 -0.00 0.00 0.04 -0.00 8 1 0.15 0.07 0.24 0.00 0.00 0.00 0.00 0.00 0.01 9 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 10 1 -0.03 0.02 0.00 -0.02 0.01 -0.00 0.01 -0.00 -0.00 11 1 0.00 -0.04 -0.00 0.00 0.01 -0.00 0.01 1.00 0.00 12 8 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 13 1 -0.01 0.00 -0.00 0.72 -0.59 -0.00 -0.00 0.01 -0.00 14 1 0.00 0.00 -0.00 -0.02 -0.14 0.22 0.00 0.01 -0.01 15 1 0.00 0.00 0.00 -0.02 -0.14 -0.22 0.00 0.01 0.01 ------------------- - 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 -- 311.597035 1060.912996 1350.119196 X 0.999965 -0.008364 0.000000 Y 0.008364 0.999965 0.000000 Z 0.000000 -0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.27797 0.08164 0.06415 Rotational constants (GHZ): 5.79191 1.70112 1.33673 Zero-point vibrational energy 324404.2 (Joules/Mol) 77.53446 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 59.50 171.22 220.67 260.47 338.86 (Kelvin) 544.29 568.26 734.15 794.44 927.05 935.47 1134.07 1331.97 1367.89 1380.66 1464.18 1503.76 1516.81 1551.70 1733.13 1849.33 2027.52 2039.34 2069.47 2137.35 2156.25 2157.85 2164.76 2183.31 2410.49 2453.85 4355.42 4391.53 4400.82 4473.77 4481.72 4545.04 4556.98 4640.36 Zero-point correction= 0.123559 (Hartree/Particle) Thermal correction to Energy= 0.131419 Thermal correction to Enthalpy= 0.132364 Thermal correction to Gibbs Free Energy= 0.090828 Sum of electronic and zero-point Energies= -345.676319 Sum of electronic and thermal Energies= -345.668459 Sum of electronic and thermal Enthalpies= -345.667515 Sum of electronic and thermal Free Energies= -345.709050 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 82.467 27.059 87.419 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.720 Rotational 0.889 2.981 27.592 Vibrational 80.689 21.097 20.108 Vibration 1 0.594 1.981 5.193 Vibration 2 0.609 1.933 3.116 Vibration 3 0.619 1.899 2.630 Vibration 4 0.630 1.865 2.318 Vibration 5 0.655 1.786 1.836 Vibration 6 0.749 1.516 1.046 Vibration 7 0.762 1.481 0.981 Vibration 8 0.865 1.227 0.633 Vibration 9 0.908 1.135 0.540 Q Log10(Q) Ln(Q) Total Bot 0.166748D-41 -41.777939 -96.197259 Total V=0 0.113559D+16 15.055221 34.665927 Vib (Bot) 0.177255D-54 -54.751402 -126.069763 Vib (Bot) 1 0.500281D+01 0.699214 1.610000 Vib (Bot) 2 0.171761D+01 0.234926 0.540937 Vib (Bot) 3 0.132078D+01 0.120830 0.278221 Vib (Bot) 4 0.110907D+01 0.044959 0.103521 Vib (Bot) 5 0.834231D+00 -0.078714 -0.181245 Vib (Bot) 6 0.478508D+00 -0.320111 -0.737082 Vib (Bot) 7 0.452937D+00 -0.343962 -0.792002 Vib (Bot) 8 0.319153D+00 -0.496001 -1.142084 Vib (Bot) 9 0.283622D+00 -0.547260 -1.260112 Vib (V=0) 0.120714D+03 2.081757 4.793423 Vib (V=0) 1 0.552774D+01 0.742547 1.709778 Vib (V=0) 2 0.228891D+01 0.359629 0.828076 Vib (V=0) 3 0.191225D+01 0.281545 0.648282 Vib (V=0) 4 0.171657D+01 0.234661 0.540326 Vib (V=0) 5 0.147259D+01 0.168083 0.387026 Vib (V=0) 6 0.119208D+01 0.076304 0.175697 Vib (V=0) 7 0.117465D+01 0.069908 0.160970 Vib (V=0) 8 0.109318D+01 0.038690 0.089088 Vib (V=0) 9 0.107484D+01 0.031344 0.072172 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.393365D+08 7.594795 17.487663 Rotational 0.239149D+06 5.378668 12.384841 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000033102 0.000000000 0.000013487 2 6 -0.000036360 -0.000000000 -0.000001611 3 6 -0.000007262 -0.000000000 0.000065898 4 6 0.000028480 0.000000000 -0.000089846 5 6 0.000007310 0.000000000 0.000000424 6 1 0.000000345 0.000000340 0.000001402 7 1 -0.000001221 -0.000000000 0.000001934 8 1 0.000000345 -0.000000340 0.000001402 9 8 -0.000139386 -0.000000000 -0.000091479 10 1 0.000066997 0.000000000 0.000024081 11 1 0.000007151 0.000000000 0.000003312 12 8 0.000060382 0.000000000 0.000083749 13 1 0.000000096 0.000000000 -0.000004065 14 1 -0.000009990 0.000007916 -0.000004345 15 1 -0.000009990 -0.000007916 -0.000004345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000139386 RMS 0.000036488 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000247743 RMS 0.000061645 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 --- 0.00012 0.00135 0.01337 0.01446 0.02237 Eigenvalues --- 0.03004 0.03616 0.05687 0.05730 0.05812 Eigenvalues --- 0.05921 0.10227 0.11542 0.12532 0.12813 Eigenvalues --- 0.12874 0.13724 0.14024 0.14552 0.17060 Eigenvalues --- 0.20791 0.22169 0.23149 0.25127 0.27979 Eigenvalues --- 0.31402 0.33668 0.33797 0.34071 0.34470 Eigenvalues --- 0.35110 0.35323 0.35408 0.36862 0.38562 Eigenvalues --- 0.46504 0.60931 0.71597 0.91871 Angle between quadratic step and forces= 32.48 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00046022 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.44D-08 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86270 -0.00000 0.00000 -0.00006 -0.00006 2.86264 R2 2.06282 0.00000 0.00000 0.00002 0.00002 2.06284 R3 2.07280 0.00000 0.00000 0.00000 0.00000 2.07280 R4 2.07280 0.00000 0.00000 0.00000 0.00000 2.07280 R5 2.73042 -0.00007 0.00000 -0.00008 -0.00008 2.73033 R6 2.36212 -0.00001 0.00000 0.00005 0.00005 2.36218 R7 2.59350 -0.00015 0.00000 -0.00008 -0.00008 2.59342 R8 2.04792 0.00000 0.00000 0.00000 0.00000 2.04792 R9 2.83023 0.00001 0.00000 0.00002 0.00002 2.83024 R10 2.50994 0.00002 0.00000 -0.00002 -0.00002 2.50992 R11 2.07159 0.00000 0.00000 -0.00000 -0.00000 2.07159 R12 2.06385 -0.00000 0.00000 -0.00000 -0.00000 2.06385 R13 2.07159 0.00000 0.00000 -0.00000 -0.00000 2.07159 R14 1.90707 -0.00007 0.00000 0.00001 0.00001 1.90708 A1 1.91473 -0.00000 0.00000 -0.00002 -0.00002 1.91471 A2 1.92855 0.00001 0.00000 0.00005 0.00005 1.92860 A3 1.92855 0.00001 0.00000 0.00005 0.00005 1.92860 A4 1.91110 -0.00001 0.00000 -0.00011 -0.00011 1.91099 A5 1.91110 -0.00001 0.00000 -0.00011 -0.00011 1.91099 A6 1.86926 0.00001 0.00000 0.00013 0.00013 1.86939 A7 2.07025 0.00007 0.00000 0.00015 0.00015 2.07040 A8 2.08596 0.00009 0.00000 0.00006 0.00006 2.08602 A9 2.12698 -0.00016 0.00000 -0.00021 -0.00021 2.12677 A10 2.10577 -0.00025 0.00000 -0.00033 -0.00033 2.10545 A11 2.09270 0.00013 0.00000 0.00019 0.00019 2.09289 A12 2.08471 0.00012 0.00000 0.00013 0.00013 2.08485 A13 2.16586 0.00010 0.00000 0.00009 0.00009 2.16595 A14 2.13469 -0.00019 0.00000 -0.00023 -0.00023 2.13447 A15 1.98263 0.00010 0.00000 0.00014 0.00014 1.98276 A16 1.91712 0.00000 0.00000 -0.00000 -0.00000 1.91712 A17 1.94809 0.00000 0.00000 0.00001 0.00001 1.94810 A18 1.91712 0.00000 0.00000 -0.00000 -0.00000 1.91712 A19 1.90582 -0.00000 0.00000 0.00000 0.00000 1.90582 A20 1.86808 -0.00000 0.00000 -0.00001 -0.00001 1.86807 A21 1.90582 -0.00000 0.00000 0.00000 0.00000 1.90582 A22 1.84471 -0.00005 0.00000 -0.00013 -0.00013 1.84458 D1 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D3 -1.03282 -0.00001 0.00000 -0.00011 -0.00011 -1.03294 D4 2.10877 -0.00001 0.00000 -0.00011 -0.00011 2.10865 D5 1.03282 0.00001 0.00000 0.00011 0.00011 1.03294 D6 -2.10877 0.00001 0.00000 0.00011 0.00011 -2.10865 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D9 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D12 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D13 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -2.11647 -0.00000 0.00000 -0.00001 -0.00001 -2.11647 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 2.11647 0.00000 0.00000 0.00001 0.00001 2.11647 D18 1.02513 -0.00000 0.00000 -0.00001 -0.00001 1.02512 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -1.02513 0.00000 0.00000 0.00001 0.00001 -1.02512 D21 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000248 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.001892 0.001800 NO RMS Displacement 0.000460 0.001200 YES Predicted change in Energy=-1.319163D-07 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5148 -DE/DX = 0.0 ! ! R2 R(1,13) 1.0916 -DE/DX = 0.0 ! ! R3 R(1,14) 1.0969 -DE/DX = 0.0 ! ! R4 R(1,15) 1.0969 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4448 -DE/DX = -0.0001 ! ! R6 R(2,12) 1.25 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3724 -DE/DX = -0.0002 ! ! R8 R(3,11) 1.0837 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4977 -DE/DX = 0.0 ! ! R10 R(4,9) 1.3282 -DE/DX = 0.0 ! ! R11 R(5,6) 1.0962 -DE/DX = 0.0 ! ! R12 R(5,7) 1.0921 -DE/DX = 0.0 ! ! R13 R(5,8) 1.0962 -DE/DX = 0.0 ! ! R14 R(9,10) 1.0092 -DE/DX = -0.0001 ! ! A1 A(2,1,13) 109.7049 -DE/DX = 0.0 ! ! A2 A(2,1,14) 110.5006 -DE/DX = 0.0 ! ! A3 A(2,1,15) 110.5006 -DE/DX = 0.0 ! ! A4 A(13,1,14) 109.4916 -DE/DX = 0.0 ! ! A5 A(13,1,15) 109.4916 -DE/DX = 0.0 ! ! A6 A(14,1,15) 107.1083 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.6249 -DE/DX = 0.0001 ! ! A8 A(1,2,12) 119.5202 -DE/DX = 0.0001 ! ! A9 A(3,2,12) 121.8549 -DE/DX = -0.0002 ! ! A10 A(2,3,4) 120.6332 -DE/DX = -0.0002 ! ! A11 A(2,3,11) 119.9139 -DE/DX = 0.0001 ! ! A12 A(4,3,11) 119.4529 -DE/DX = 0.0001 ! ! A13 A(3,4,5) 124.1001 -DE/DX = 0.0001 ! ! A14 A(3,4,9) 122.2961 -DE/DX = -0.0002 ! ! A15 A(5,4,9) 113.6039 -DE/DX = 0.0001 ! ! A16 A(4,5,6) 109.8428 -DE/DX = 0.0 ! ! A17 A(4,5,7) 111.6177 -DE/DX = 0.0 ! ! A18 A(4,5,8) 109.8428 -DE/DX = 0.0 ! ! A19 A(6,5,7) 109.1954 -DE/DX = 0.0 ! ! A20 A(6,5,8) 107.0326 -DE/DX = 0.0 ! ! A21 A(7,5,8) 109.1954 -DE/DX = 0.0 ! ! A22 A(4,9,10) 105.6869 -DE/DX = 0.0 ! ! D1 D(13,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(13,1,2,12) 0.0 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) -59.1831 -DE/DX = 0.0 ! ! D4 D(14,1,2,12) 120.8169 -DE/DX = 0.0 ! ! D5 D(15,1,2,3) 59.1831 -DE/DX = 0.0 ! ! D6 D(15,1,2,12) -120.8169 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D8 D(1,2,3,11) 0.0 -DE/DX = 0.0 ! ! D9 D(12,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(12,2,3,11) 180.0 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D12 D(2,3,4,9) 0.0 -DE/DX = 0.0 ! ! D13 D(11,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(11,3,4,9) 180.0 -DE/DX = 0.0 ! ! D15 D(3,4,5,6) -121.265 -DE/DX = 0.0 ! ! D16 D(3,4,5,7) 0.0 -DE/DX = 0.0 ! ! D17 D(3,4,5,8) 121.265 -DE/DX = 0.0 ! ! D18 D(9,4,5,6) 58.735 -DE/DX = 0.0 ! ! D19 D(9,4,5,7) 180.0 -DE/DX = 0.0 ! ! D20 D(9,4,5,8) -58.735 -DE/DX = 0.0 ! ! D21 D(3,4,9,10) 0.0 -DE/DX = 0.0 ! ! D22 D(5,4,9,10) 180.0 -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 0.117209D+01 0.297915D+01 0.993738D+01 x 0.110201D+01 0.280104D+01 0.934326D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.399196D+00 -0.101466D+01 -0.338453D+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 0.602459D+02 0.892753D+01 0.993321D+01 aniso 0.441773D+02 0.654639D+01 0.728385D+01 xx 0.642283D+02 0.951765D+01 0.105898D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.354462D+02 0.525259D+01 0.584429D+01 zx 0.108820D+02 0.161255D+01 0.179421D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.810633D+02 0.120123D+02 0.133655D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00078812 -0.00000000 -0.00763105 6 2.69140134 -0.00000002 -0.98085629 6 4.73609089 -0.00000003 0.82867972 6 7.20488726 -0.00000005 0.03415912 6 9.43313710 -0.00000006 1.77917416 1 10.61029088 1.66562258 1.41652980 1 8.84875456 -0.00000006 3.75855882 1 10.61029086 -1.66562272 1.41652980 8 7.83203270 -0.00000005 -2.39616420 1 6.18319334 -0.00000004 -3.35442013 1 4.32409598 -0.00000003 2.83472574 8 3.08702842 -0.00000002 -3.30961388 1 -1.31514990 0.00000000 -1.59749961 1 -0.34517275 -1.66731759 1.17472046 1 -0.34517273 1.66731759 1.17472046 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.117209D+01 0.297915D+01 0.993738D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.117209D+01 0.297915D+01 0.993738D+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 0.602459D+02 0.892753D+01 0.993321D+01 aniso 0.441773D+02 0.654639D+01 0.728385D+01 xx 0.860799D+02 0.127557D+02 0.141927D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.354462D+02 0.525259D+01 0.584429D+01 zx 0.296647D+01 0.439585D+00 0.489104D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.592118D+02 0.877428D+01 0.976270D+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 enol Cs\\0,1\C,-0.0039387908,0.0000000018,0 .000983224\C,-0.00294339,-0.0000000018,1.5158585144\C,1.2658869533,0.0 000000063,2.2070397144\C,1.3155328385,0.0000000034,3.5785601487\C,2.58 53445239,0.0000000112,4.3726984815\H,2.6170731081,-0.8814095376,5.0237 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HOW IS IT THAT THE SKY FEEDS THE STARS? -- LUCRETIUS Job cpu time: 0 days 0 hours 4 minutes 46.0 seconds. Elapsed time: 0 days 0 hours 4 minutes 46.0 seconds. File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Sun Jan 5 14:14:11 2020.