Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/388573/Gau-23085.inp" -scrdir="/scratch/webmo-13362/388573/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 23086. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 30-Jun-2019 ****************************************** -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/14=-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=2,16=1,25=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; 1/14=-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=2,16=1,25=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; 1/14=-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; ------------------ C4H8O2 1,4-dioxane ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 O 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 H 6 B7 1 A6 2 D5 0 H 4 B8 3 A7 2 D6 0 H 4 B9 3 A8 2 D7 0 H 3 B10 2 A9 1 D8 0 H 3 B11 2 A10 1 D9 0 H 1 B12 2 A11 3 D10 0 H 1 B13 2 A12 3 D11 0 Variables: B1 1.52045 B2 1.52045 B3 1.51682 B4 1.52045 B5 1.51682 B6 1.10734 B7 1.10836 B8 1.10836 B9 1.10734 B10 1.10836 B11 1.10734 B12 1.10836 B13 1.10734 A1 110.95459 A2 111.55104 A3 111.55104 A4 111.55104 A5 110.27032 A6 109.64307 A7 109.64307 A8 110.27032 A9 109.70301 A10 109.89738 A11 109.70301 A12 109.89738 D1 54.95963 D2 -55.29249 D3 -54.95963 D4 177.69987 D5 -66.43303 D6 66.43303 D7 -177.69987 D8 -66.7312 D9 177.58093 D10 66.7312 D11 -177.58093 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5204 estimate D2E/DX2 ! ! R2 R(1,6) 1.5168 estimate D2E/DX2 ! ! R3 R(1,13) 1.1084 estimate D2E/DX2 ! ! R4 R(1,14) 1.1073 estimate D2E/DX2 ! ! R5 R(2,3) 1.5204 estimate D2E/DX2 ! ! R6 R(3,4) 1.5168 estimate D2E/DX2 ! ! R7 R(3,11) 1.1084 estimate D2E/DX2 ! ! R8 R(3,12) 1.1073 estimate D2E/DX2 ! ! R9 R(4,5) 1.5204 estimate D2E/DX2 ! ! R10 R(4,9) 1.1084 estimate D2E/DX2 ! ! R11 R(4,10) 1.1073 estimate D2E/DX2 ! ! R12 R(5,6) 1.5204 estimate D2E/DX2 ! ! R13 R(6,7) 1.1073 estimate D2E/DX2 ! ! R14 R(6,8) 1.1084 estimate D2E/DX2 ! ! A1 A(2,1,6) 111.551 estimate D2E/DX2 ! ! A2 A(2,1,13) 109.703 estimate D2E/DX2 ! ! A3 A(2,1,14) 109.8974 estimate D2E/DX2 ! ! A4 A(6,1,13) 109.6431 estimate D2E/DX2 ! ! A5 A(6,1,14) 110.2703 estimate D2E/DX2 ! ! A6 A(13,1,14) 105.6039 estimate D2E/DX2 ! ! A7 A(1,2,3) 110.9546 estimate D2E/DX2 ! ! A8 A(2,3,4) 111.551 estimate D2E/DX2 ! ! A9 A(2,3,11) 109.703 estimate D2E/DX2 ! ! A10 A(2,3,12) 109.8974 estimate D2E/DX2 ! ! A11 A(4,3,11) 109.6431 estimate D2E/DX2 ! ! A12 A(4,3,12) 110.2703 estimate D2E/DX2 ! ! A13 A(11,3,12) 105.6039 estimate D2E/DX2 ! ! A14 A(3,4,5) 111.551 estimate D2E/DX2 ! ! A15 A(3,4,9) 109.6431 estimate D2E/DX2 ! ! A16 A(3,4,10) 110.2703 estimate D2E/DX2 ! ! A17 A(5,4,9) 109.703 estimate D2E/DX2 ! ! A18 A(5,4,10) 109.8974 estimate D2E/DX2 ! ! A19 A(9,4,10) 105.6039 estimate D2E/DX2 ! ! A20 A(4,5,6) 110.9546 estimate D2E/DX2 ! ! A21 A(1,6,5) 111.551 estimate D2E/DX2 ! ! A22 A(1,6,7) 110.2703 estimate D2E/DX2 ! ! A23 A(1,6,8) 109.6431 estimate D2E/DX2 ! ! A24 A(5,6,7) 109.8974 estimate D2E/DX2 ! ! A25 A(5,6,8) 109.703 estimate D2E/DX2 ! ! A26 A(7,6,8) 105.6039 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -54.9596 estimate D2E/DX2 ! ! D2 D(13,1,2,3) 66.7312 estimate D2E/DX2 ! ! D3 D(14,1,2,3) -177.5809 estimate D2E/DX2 ! ! D4 D(2,1,6,5) 55.2925 estimate D2E/DX2 ! ! D5 D(2,1,6,7) 177.6999 estimate D2E/DX2 ! ! D6 D(2,1,6,8) -66.433 estimate D2E/DX2 ! ! D7 D(13,1,6,5) -66.433 estimate D2E/DX2 ! ! D8 D(13,1,6,7) 55.9744 estimate D2E/DX2 ! ! D9 D(13,1,6,8) 171.8414 estimate D2E/DX2 ! ! D10 D(14,1,6,5) 177.6999 estimate D2E/DX2 ! ! D11 D(14,1,6,7) -59.8927 estimate D2E/DX2 ! ! D12 D(14,1,6,8) 55.9744 estimate D2E/DX2 ! ! D13 D(1,2,3,4) 54.9596 estimate D2E/DX2 ! ! D14 D(1,2,3,11) -66.7312 estimate D2E/DX2 ! ! D15 D(1,2,3,12) 177.5809 estimate D2E/DX2 ! ! D16 D(2,3,4,5) -55.2925 estimate D2E/DX2 ! ! D17 D(2,3,4,9) 66.433 estimate D2E/DX2 ! ! D18 D(2,3,4,10) -177.6999 estimate D2E/DX2 ! ! D19 D(11,3,4,5) 66.433 estimate D2E/DX2 ! ! D20 D(11,3,4,9) -171.8414 estimate D2E/DX2 ! ! D21 D(11,3,4,10) -55.9744 estimate D2E/DX2 ! ! D22 D(12,3,4,5) -177.6999 estimate D2E/DX2 ! ! D23 D(12,3,4,9) -55.9744 estimate D2E/DX2 ! ! D24 D(12,3,4,10) 59.8927 estimate D2E/DX2 ! ! D25 D(3,4,5,6) 54.9596 estimate D2E/DX2 ! ! D26 D(9,4,5,6) -66.7312 estimate D2E/DX2 ! ! D27 D(10,4,5,6) 177.5809 estimate D2E/DX2 ! ! D28 D(4,5,6,1) -54.9596 estimate D2E/DX2 ! ! D29 D(4,5,6,7) -177.5809 estimate D2E/DX2 ! ! D30 D(4,5,6,8) 66.7312 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 80 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 8 0 0.000000 0.000000 1.520447 3 6 0 1.419891 0.000000 2.064201 4 6 0 2.229897 1.155075 1.507027 5 8 0 2.229897 1.155075 -0.013420 6 6 0 0.810006 1.155075 -0.557174 7 1 0 0.830105 1.111127 -1.663458 8 1 0 0.313621 2.113670 -0.305857 9 1 0 1.817679 2.113670 1.880704 10 1 0 3.270203 1.111127 1.883894 11 1 0 1.916275 -0.958594 1.812884 12 1 0 1.399791 0.043949 3.170484 13 1 0 0.412217 -0.958594 -0.373678 14 1 0 -1.040307 0.043949 -0.376868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.520447 0.000000 3 C 2.505397 1.520447 0.000000 4 C 2.928783 2.511338 1.516823 0.000000 5 O 2.511338 2.942683 2.511338 1.520447 0.000000 6 C 1.516823 2.511338 2.928783 2.505397 1.520447 7 H 2.165819 3.472884 3.934195 3.466023 2.164248 8 H 2.158589 2.810933 3.362827 2.806699 2.162529 9 H 3.362827 2.810933 2.158589 1.108360 2.162529 10 H 3.934195 3.472884 2.165819 1.107339 2.164248 11 H 2.806699 2.162529 1.108360 2.158589 2.810933 12 H 3.466023 2.164248 1.107339 2.165819 3.472884 13 H 1.108360 2.162529 2.806699 3.362827 2.810933 14 H 1.107339 2.164248 3.466023 3.934195 3.472884 6 7 8 9 10 6 C 0.000000 7 H 1.107339 0.000000 8 H 1.108360 1.764916 0.000000 9 H 2.806699 3.813329 2.653910 0.000000 10 H 3.466023 4.305553 3.813329 1.764916 0.000000 11 H 3.362827 4.189088 4.061572 3.074594 2.474249 12 H 3.934195 4.983012 4.189088 2.474249 2.508510 13 H 2.158589 2.474249 3.074594 4.061572 4.189088 14 H 2.165819 2.508510 2.474249 4.189088 4.983012 11 12 13 14 11 H 0.000000 12 H 1.764916 0.000000 13 H 2.653910 3.813329 0.000000 14 H 3.813329 4.305553 1.764916 0.000000 Stoichiometry C4H8O2 Framework group C2H[SGH(O2),X(C4H8)] Deg. of freedom 10 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.228640 0.723126 -1.252699 2 8 0 0.228640 1.453468 0.000000 3 6 0 -0.228640 0.723126 1.252699 4 6 0 0.228640 -0.723126 1.252699 5 8 0 -0.228640 -1.453468 0.000000 6 6 0 0.228640 -0.723126 -1.252699 7 1 0 -0.150117 -1.245239 -2.152776 8 1 0 1.333736 -0.764480 -1.326955 9 1 0 1.333736 -0.764480 1.326955 10 1 0 -0.150117 -1.245239 2.152776 11 1 0 -1.333736 0.764480 1.326955 12 1 0 0.150117 1.245239 2.152776 13 1 0 -1.333736 0.764480 -1.326955 14 1 0 0.150117 1.245239 -2.152776 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4905014 4.4830505 2.4969588 Standard basis: 6-31G(d) (6D, 7F) There are 30 symmetry adapted cartesian basis functions of AG symmetry. There are 23 symmetry adapted cartesian basis functions of BG symmetry. There are 23 symmetry adapted cartesian basis functions of AU symmetry. There are 30 symmetry adapted cartesian basis functions of BU symmetry. There are 30 symmetry adapted basis functions of AG symmetry. There are 23 symmetry adapted basis functions of BG symmetry. There are 23 symmetry adapted basis functions of AU symmetry. There are 30 symmetry adapted basis functions of BU symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 253.5486499011 Hartrees. NAtoms= 14 NActive= 14 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 2.28D-03 NBF= 30 23 23 30 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 30 23 23 30 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (AG) (BU) (AU) (AG) (BG) (BU) (AG) (BU) (AU) (AG) (BG) (BU) (AG) (BG) (AU) (BU) (AG) (AU) (BG) (AU) (BU) (AG) (BU) (AG) Virtual (AG) (BU) (AU) (AG) (AU) (BG) (BU) (BU) (BG) (AG) (BG) (AU) (BG) (BU) (AU) (AG) (BU) (BG) (BU) (AG) (AU) (BU) (BG) (AG) (AU) (AG) (BG) (AU) (BU) (AG) (BG) (BU) (BG) (BU) (AG) (AU) (AG) (BG) (AG) (BU) (BU) (AU) (AU) (BU) (AU) (AG) (BU) (BG) (AG) (AG) (BU) (AU) (BG) (AG) (BG) (BG) (AG) (BU) (AU) (BU) (AU) (AG) (AU) (BG) (BU) (AG) (AU) (BU) (BG) (AG) (BG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (AU) (AG) (BU) (BG) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=20176382. 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) = -307.633883226 A.U. after 13 cycles NFock= 13 Conv=0.12D-08 -V/T= 2.0112 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (BU) (AG) (AU) (AG) (BG) (BU) (AG) (BU) (AU) (AG) (BG) (BU) (AG) (BG) (BU) (AU) (AG) (AU) (BG) (AU) (BU) (AG) (BU) (AG) Virtual (AG) (AG) (BU) (AU) (BU) (AU) (BG) (BU) (AG) (BG) (BG) (AU) (BG) (BU) (AU) (AG) (BG) (BU) (BU) (AG) (AU) (BU) (BG) (AG) (AU) (AG) (BG) (AU) (BU) (AG) (BG) (BU) (AG) (BG) (BU) (AU) (AG) (AG) (BG) (BU) (BU) (AU) (AU) (BU) (AU) (AG) (BU) (BG) (AG) (AG) (BU) (BG) (AU) (AG) (BG) (BG) (AG) (BU) (AU) (BU) (AU) (AG) (AU) (BG) (BU) (AG) (AU) (BU) (BG) (AG) (BG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (AU) (AG) (BU) (BG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -19.15112 -19.15112 -10.24114 -10.24113 -10.24090 Alpha occ. eigenvalues -- -10.24089 -0.99892 -0.96568 -0.77287 -0.70789 Alpha occ. eigenvalues -- -0.63925 -0.57724 -0.48381 -0.46765 -0.46298 Alpha occ. eigenvalues -- -0.45247 -0.42103 -0.40595 -0.36789 -0.36386 Alpha occ. eigenvalues -- -0.34284 -0.29451 -0.27173 -0.24335 Alpha virt. eigenvalues -- 0.06008 0.09763 0.10048 0.12156 0.13622 Alpha virt. eigenvalues -- 0.13808 0.15470 0.15980 0.16693 0.16991 Alpha virt. eigenvalues -- 0.21395 0.21588 0.24682 0.25604 0.50704 Alpha virt. eigenvalues -- 0.52301 0.53345 0.53784 0.54517 0.55598 Alpha virt. eigenvalues -- 0.58946 0.62408 0.64492 0.65151 0.78040 Alpha virt. eigenvalues -- 0.78825 0.80388 0.82550 0.83469 0.84876 Alpha virt. eigenvalues -- 0.85245 0.90659 0.92571 0.92888 0.93755 Alpha virt. eigenvalues -- 0.95542 1.05340 1.14356 1.14898 1.16312 Alpha virt. eigenvalues -- 1.25958 1.35926 1.38909 1.39394 1.43299 Alpha virt. eigenvalues -- 1.44807 1.55465 1.61671 1.63541 1.73151 Alpha virt. eigenvalues -- 1.74146 1.75209 1.77038 1.85898 1.89617 Alpha virt. eigenvalues -- 1.93277 1.96521 1.96969 1.97412 2.03151 Alpha virt. eigenvalues -- 2.07530 2.08381 2.13398 2.26463 2.33518 Alpha virt. eigenvalues -- 2.37050 2.38648 2.39089 2.39317 2.47358 Alpha virt. eigenvalues -- 2.63733 2.66059 2.68208 2.72769 2.86935 Alpha virt. eigenvalues -- 2.89035 3.75676 3.87575 4.19333 4.26992 Alpha virt. eigenvalues -- 4.42727 4.47608 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.922700 0.239736 -0.021481 -0.015121 -0.036151 0.334072 2 O 0.239736 8.207618 0.239736 -0.036151 -0.004294 -0.036151 3 C -0.021481 0.239736 4.922700 0.334072 -0.036151 -0.015121 4 C -0.015121 -0.036151 0.334072 4.922700 0.239736 -0.021481 5 O -0.036151 -0.004294 -0.036151 0.239736 8.207618 0.239736 6 C 0.334072 -0.036151 -0.015121 -0.021481 0.239736 4.922700 7 H -0.030734 0.002546 0.000036 0.003955 -0.025602 0.354895 8 H -0.047990 0.000172 -0.000249 -0.006402 -0.034215 0.348433 9 H -0.000249 0.000172 -0.047990 0.348433 -0.034215 -0.006402 10 H 0.000036 0.002546 -0.030734 0.354895 -0.025602 0.003955 11 H -0.006402 -0.034215 0.348433 -0.047990 0.000172 -0.000249 12 H 0.003955 -0.025602 0.354895 -0.030734 0.002546 0.000036 13 H 0.348433 -0.034215 -0.006402 -0.000249 0.000172 -0.047990 14 H 0.354895 -0.025602 0.003955 0.000036 0.002546 -0.030734 7 8 9 10 11 12 1 C -0.030734 -0.047990 -0.000249 0.000036 -0.006402 0.003955 2 O 0.002546 0.000172 0.000172 0.002546 -0.034215 -0.025602 3 C 0.000036 -0.000249 -0.047990 -0.030734 0.348433 0.354895 4 C 0.003955 -0.006402 0.348433 0.354895 -0.047990 -0.030734 5 O -0.025602 -0.034215 -0.034215 -0.025602 0.000172 0.002546 6 C 0.354895 0.348433 -0.006402 0.003955 -0.000249 0.000036 7 H 0.585835 -0.042430 -0.000137 -0.000035 0.000018 0.000012 8 H -0.042430 0.626930 0.008697 -0.000137 0.000326 0.000018 9 H -0.000137 0.008697 0.626930 -0.042430 0.006880 -0.002177 10 H -0.000035 -0.000137 -0.042430 0.585835 -0.002177 0.002117 11 H 0.000018 0.000326 0.006880 -0.002177 0.626930 -0.042430 12 H 0.000012 0.000018 -0.002177 0.002117 -0.042430 0.585835 13 H -0.002177 0.006880 0.000326 0.000018 0.008697 -0.000137 14 H 0.002117 -0.002177 0.000018 0.000012 -0.000137 -0.000035 13 14 1 C 0.348433 0.354895 2 O -0.034215 -0.025602 3 C -0.006402 0.003955 4 C -0.000249 0.000036 5 O 0.000172 0.002546 6 C -0.047990 -0.030734 7 H -0.002177 0.002117 8 H 0.006880 -0.002177 9 H 0.000326 0.000018 10 H 0.000018 0.000012 11 H 0.008697 -0.000137 12 H -0.000137 -0.000035 13 H 0.626930 -0.042430 14 H -0.042430 0.585835 Mulliken charges: 1 1 C -0.045697 2 O -0.496294 3 C -0.045697 4 C -0.045697 5 O -0.496294 6 C -0.045697 7 H 0.151700 8 H 0.142144 9 H 0.142144 10 H 0.151700 11 H 0.142144 12 H 0.151700 13 H 0.142144 14 H 0.151700 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.248147 2 O -0.496294 3 C 0.248147 4 C 0.248147 5 O -0.496294 6 C 0.248147 Electronic spatial extent (au): = 535.6194 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.5815 YY= -43.3738 ZZ= -28.3945 XY= -2.0933 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4649 YY= -7.2572 ZZ= 7.7221 XY= -2.0933 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -74.2555 YYYY= -297.4511 ZZZZ= -306.4855 XXXY= 4.5979 XXXZ= 0.0000 YYYX= 4.9997 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -59.8626 XXZZ= -67.3141 YYZZ= -89.2842 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 4.1654 N-N= 2.535486499011D+02 E-N=-1.225316643959D+03 KE= 3.042142691510D+02 Symmetry AG KE= 1.115638957694D+02 Symmetry BG KE= 4.040618852645D+01 Symmetry AU KE= 4.307584718759D+01 Symmetry BU KE= 1.091683376676D+02 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 0.010767595 -0.010130904 0.027690346 2 8 0.032412730 0.003674844 -0.022295569 3 6 -0.022008228 -0.010130904 -0.019958313 4 6 -0.010767595 0.010130904 -0.027690346 5 8 -0.032412730 -0.003674844 0.022295569 6 6 0.022008228 0.010130904 0.019958313 7 1 0.010800028 -0.002938237 0.008641252 8 1 0.005871537 -0.004022047 0.003077343 9 1 -0.000773995 -0.004022047 -0.006583762 10 1 -0.004207363 -0.002938237 -0.013176113 11 1 -0.005871537 0.004022047 -0.003077343 12 1 -0.010800028 0.002938237 -0.008641252 13 1 0.000773995 0.004022047 0.006583762 14 1 0.004207363 0.002938237 0.013176113 ------------------------------------------------------------------- Cartesian Forces: Max 0.032412730 RMS 0.013890694 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.050713318 RMS 0.012991392 Search for a local minimum. Step number 1 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00734 0.00788 0.00911 0.03455 0.04271 Eigenvalues --- 0.04894 0.05115 0.05834 0.06025 0.06477 Eigenvalues --- 0.06517 0.09255 0.10461 0.11001 0.11254 Eigenvalues --- 0.11295 0.11298 0.11453 0.13871 0.16664 Eigenvalues --- 0.17478 0.22680 0.28959 0.29350 0.29546 Eigenvalues --- 0.30324 0.30324 0.30675 0.32774 0.32774 Eigenvalues --- 0.32774 0.32774 0.32883 0.32883 0.32883 Eigenvalues --- 0.32883 RFO step: Lambda=-3.97473705D-02 EMin= 7.34112714D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.859 Iteration 1 RMS(Cart)= 0.07263986 RMS(Int)= 0.00081994 Iteration 2 RMS(Cart)= 0.00057038 RMS(Int)= 0.00027545 Iteration 3 RMS(Cart)= 0.00000060 RMS(Int)= 0.00027545 ClnCor: largest displacement from symmetrization is 5.90D-12 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87323 -0.05071 0.00000 -0.12707 -0.12707 2.74616 R2 2.86638 -0.00272 0.00000 -0.00674 -0.00674 2.85964 R3 2.09450 -0.00540 0.00000 -0.01263 -0.01263 2.08186 R4 2.09257 -0.00832 0.00000 -0.01941 -0.01941 2.07316 R5 2.87323 -0.05071 0.00000 -0.12707 -0.12707 2.74616 R6 2.86638 -0.00272 0.00000 -0.00674 -0.00674 2.85964 R7 2.09450 -0.00540 0.00000 -0.01263 -0.01263 2.08186 R8 2.09257 -0.00832 0.00000 -0.01941 -0.01941 2.07316 R9 2.87323 -0.05071 0.00000 -0.12707 -0.12707 2.74616 R10 2.09450 -0.00540 0.00000 -0.01263 -0.01263 2.08186 R11 2.09257 -0.00832 0.00000 -0.01941 -0.01941 2.07316 R12 2.87323 -0.05071 0.00000 -0.12707 -0.12707 2.74616 R13 2.09257 -0.00832 0.00000 -0.01941 -0.01941 2.07316 R14 2.09450 -0.00540 0.00000 -0.01263 -0.01263 2.08186 A1 1.94693 0.00261 0.00000 0.00105 0.00074 1.94767 A2 1.91468 -0.00088 0.00000 -0.00598 -0.00589 1.90878 A3 1.91807 -0.00952 0.00000 -0.05728 -0.05727 1.86080 A4 1.91363 0.00132 0.00000 0.02006 0.01979 1.93342 A5 1.92458 0.00321 0.00000 0.01301 0.01257 1.93715 A6 1.84314 0.00327 0.00000 0.03068 0.02998 1.87312 A7 1.93652 -0.00870 0.00000 -0.04193 -0.04204 1.89448 A8 1.94693 0.00261 0.00000 0.00105 0.00074 1.94767 A9 1.91468 -0.00088 0.00000 -0.00598 -0.00589 1.90878 A10 1.91807 -0.00952 0.00000 -0.05728 -0.05727 1.86080 A11 1.91363 0.00132 0.00000 0.02006 0.01979 1.93342 A12 1.92458 0.00321 0.00000 0.01301 0.01257 1.93715 A13 1.84314 0.00327 0.00000 0.03068 0.02998 1.87312 A14 1.94693 0.00261 0.00000 0.00105 0.00074 1.94767 A15 1.91363 0.00132 0.00000 0.02006 0.01979 1.93342 A16 1.92458 0.00321 0.00000 0.01301 0.01257 1.93715 A17 1.91468 -0.00088 0.00000 -0.00598 -0.00589 1.90878 A18 1.91807 -0.00952 0.00000 -0.05728 -0.05727 1.86080 A19 1.84314 0.00327 0.00000 0.03068 0.02998 1.87312 A20 1.93652 -0.00870 0.00000 -0.04193 -0.04204 1.89448 A21 1.94693 0.00261 0.00000 0.00105 0.00074 1.94767 A22 1.92458 0.00321 0.00000 0.01301 0.01257 1.93715 A23 1.91363 0.00132 0.00000 0.02006 0.01979 1.93342 A24 1.91807 -0.00952 0.00000 -0.05728 -0.05727 1.86080 A25 1.91468 -0.00088 0.00000 -0.00598 -0.00589 1.90878 A26 1.84314 0.00327 0.00000 0.03068 0.02998 1.87312 D1 -0.95923 -0.00119 0.00000 -0.02932 -0.02891 -0.98813 D2 1.16468 0.00161 0.00000 -0.00737 -0.00742 1.15725 D3 -3.09937 -0.00039 0.00000 -0.00648 -0.00658 -3.10595 D4 0.96504 0.00750 0.00000 0.05347 0.05359 1.01863 D5 3.10145 -0.00060 0.00000 -0.00979 -0.00994 3.09151 D6 -1.15948 0.00598 0.00000 0.04659 0.04683 -1.11264 D7 -1.15948 0.00598 0.00000 0.04659 0.04683 -1.11264 D8 0.97694 -0.00212 0.00000 -0.01667 -0.01670 0.96024 D9 2.99920 0.00446 0.00000 0.03970 0.04008 3.03928 D10 3.10145 -0.00060 0.00000 -0.00979 -0.00994 3.09151 D11 -1.04533 -0.00870 0.00000 -0.07304 -0.07347 -1.11880 D12 0.97694 -0.00212 0.00000 -0.01667 -0.01670 0.96024 D13 0.95923 0.00119 0.00000 0.02932 0.02891 0.98813 D14 -1.16468 -0.00161 0.00000 0.00737 0.00742 -1.15725 D15 3.09937 0.00039 0.00000 0.00648 0.00658 3.10595 D16 -0.96504 -0.00750 0.00000 -0.05347 -0.05359 -1.01863 D17 1.15948 -0.00598 0.00000 -0.04659 -0.04683 1.11264 D18 -3.10145 0.00060 0.00000 0.00979 0.00994 -3.09151 D19 1.15948 -0.00598 0.00000 -0.04659 -0.04683 1.11264 D20 -2.99920 -0.00446 0.00000 -0.03970 -0.04008 -3.03928 D21 -0.97694 0.00212 0.00000 0.01667 0.01670 -0.96024 D22 -3.10145 0.00060 0.00000 0.00979 0.00994 -3.09151 D23 -0.97694 0.00212 0.00000 0.01667 0.01670 -0.96024 D24 1.04533 0.00870 0.00000 0.07304 0.07347 1.11880 D25 0.95923 0.00119 0.00000 0.02932 0.02891 0.98813 D26 -1.16468 -0.00161 0.00000 0.00737 0.00742 -1.15725 D27 3.09937 0.00039 0.00000 0.00648 0.00658 3.10595 D28 -0.95923 -0.00119 0.00000 -0.02932 -0.02891 -0.98813 D29 -3.09937 -0.00039 0.00000 -0.00648 -0.00658 -3.10595 D30 1.16468 0.00161 0.00000 -0.00737 -0.00742 1.15725 Item Value Threshold Converged? Maximum Force 0.050713 0.000450 NO RMS Force 0.012991 0.000300 NO Maximum Displacement 0.182312 0.001800 NO RMS Displacement 0.072754 0.001200 NO Predicted change in Energy=-2.194668D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.047933 -0.004381 0.055605 2 8 0 0.017433 0.005387 1.508455 3 6 0 1.385105 -0.004381 1.999553 4 6 0 2.181964 1.159456 1.451422 5 8 0 2.212464 1.149688 -0.001429 6 6 0 0.844791 1.159456 -0.492526 7 1 0 0.904154 1.114290 -1.587054 8 1 0 0.368895 2.117484 -0.229102 9 1 0 1.765768 2.117484 1.801637 10 1 0 3.225335 1.114290 1.787419 11 1 0 1.861002 -0.962409 1.736129 12 1 0 1.325743 0.040785 3.094081 13 1 0 0.464129 -0.962409 -0.294610 14 1 0 -0.995438 0.040785 -0.280392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.453203 0.000000 3 C 2.359441 1.453203 0.000000 4 C 2.803018 2.453635 1.513257 0.000000 5 O 2.453635 2.899540 2.453635 1.453203 0.000000 6 C 1.513257 2.453635 2.803018 2.359441 1.453203 7 H 2.163994 3.405601 3.787676 3.296540 2.056000 8 H 2.164806 2.757459 3.240663 2.651263 2.094567 9 H 3.240663 2.757459 2.164806 1.101675 2.094567 10 H 3.787676 3.405601 2.163994 1.097067 2.056000 11 H 2.651263 2.094567 1.101675 2.164806 2.757459 12 H 3.296540 2.056000 1.097067 2.163994 3.405601 13 H 1.101675 2.094567 2.651263 3.240663 2.757459 14 H 1.097067 2.056000 3.296540 3.787676 3.405601 6 7 8 9 10 6 C 0.000000 7 H 1.097067 0.000000 8 H 1.101675 1.771139 0.000000 9 H 2.651263 3.637582 2.464783 0.000000 10 H 3.296540 4.095723 3.637582 1.771139 0.000000 11 H 3.240663 4.033829 3.946423 3.082061 2.485299 12 H 3.787676 4.821118 4.033829 2.485299 2.543271 13 H 2.164806 2.485299 3.082061 3.946423 4.033829 14 H 2.163994 2.543271 2.485299 4.033829 4.821118 11 12 13 14 11 H 0.000000 12 H 1.771139 0.000000 13 H 2.464783 3.637582 0.000000 14 H 3.637582 4.095723 1.771139 0.000000 Stoichiometry C4H8O2 Framework group C2H[SGH(O2),X(C4H8)] Deg. of freedom 10 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.231701 0.720279 -1.179721 2 8 0 0.231701 1.431135 0.000000 3 6 0 -0.231701 0.720279 1.179721 4 6 0 0.231701 -0.720279 1.179721 5 8 0 -0.231701 -1.431135 0.000000 6 6 0 0.231701 -0.720279 -1.179721 7 1 0 -0.165398 -1.260833 -2.047862 8 1 0 1.330638 -0.777288 -1.232391 9 1 0 1.330638 -0.777288 1.232391 10 1 0 -0.165398 -1.260833 2.047862 11 1 0 -1.330638 0.777288 1.232391 12 1 0 0.165398 1.260833 2.047862 13 1 0 -1.330638 0.777288 -1.232391 14 1 0 0.165398 1.260833 -2.047862 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9855506 4.5608145 2.6724766 Standard basis: 6-31G(d) (6D, 7F) There are 30 symmetry adapted cartesian basis functions of AG symmetry. There are 23 symmetry adapted cartesian basis functions of BG symmetry. There are 23 symmetry adapted cartesian basis functions of AU symmetry. There are 30 symmetry adapted cartesian basis functions of BU symmetry. There are 30 symmetry adapted basis functions of AG symmetry. There are 23 symmetry adapted basis functions of BG symmetry. There are 23 symmetry adapted basis functions of AU symmetry. There are 30 symmetry adapted basis functions of BU symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 261.2017119872 Hartrees. NAtoms= 14 NActive= 14 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.89D-03 NBF= 30 23 23 30 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 30 23 23 30 Initial guess from the checkpoint file: "/scratch/webmo-13362/388573/Gau-23086.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.000000 0.001793 Ang= 0.21 deg. Initial guess orbital symmetries: Occupied (BU) (AG) (AU) (AG) (BG) (BU) (AG) (BU) (AU) (AG) (BG) (BU) (AG) (BG) (BU) (AU) (AG) (AU) (BG) (AU) (BU) (AG) (BU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=20176382. 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) = -307.655848996 A.U. after 11 cycles NFock= 11 Conv=0.74D-08 -V/T= 2.0095 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 -0.006320541 -0.005772596 0.014014479 2 8 0.017372283 0.003021368 -0.011949778 3 6 -0.015348021 -0.005772596 0.000890558 4 6 0.006320541 0.005772596 -0.014014479 5 8 -0.017372283 -0.003021368 0.011949778 6 6 0.015348021 0.005772596 -0.000890558 7 1 0.001566345 -0.001595917 0.001353589 8 1 -0.000720890 -0.001173105 0.002224458 9 1 -0.002335152 -0.001173105 -0.000122315 10 1 -0.000703900 -0.001595917 -0.001946835 11 1 0.000720890 0.001173105 -0.002224458 12 1 -0.001566345 0.001595917 -0.001353589 13 1 0.002335152 0.001173105 0.000122315 14 1 0.000703900 0.001595917 0.001946835 ------------------------------------------------------------------- Cartesian Forces: Max 0.017372283 RMS 0.006970792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015394527 RMS 0.003839718 Search for a local minimum. Step number 2 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.20D-02 DEPred=-2.19D-02 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 3.51D-01 DXNew= 5.0454D-01 1.0529D+00 Trust test= 1.00D+00 RLast= 3.51D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00740 0.00856 0.00946 0.03532 0.04612 Eigenvalues --- 0.04992 0.05232 0.05636 0.05850 0.06337 Eigenvalues --- 0.06402 0.09661 0.10436 0.10847 0.11385 Eigenvalues --- 0.11421 0.11562 0.11892 0.13873 0.17160 Eigenvalues --- 0.17380 0.22729 0.26071 0.28811 0.29153 Eigenvalues --- 0.29541 0.30324 0.30980 0.32774 0.32774 Eigenvalues --- 0.32774 0.32822 0.32883 0.32883 0.32883 Eigenvalues --- 0.33243 RFO step: Lambda=-2.62981570D-03 EMin= 7.39974876D-03 Quartic linear search produced a step of 0.25332. Iteration 1 RMS(Cart)= 0.01864362 RMS(Int)= 0.00027816 Iteration 2 RMS(Cart)= 0.00038314 RMS(Int)= 0.00010347 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00010347 ClnCor: largest displacement from symmetrization is 1.19D-12 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74616 -0.01539 -0.03219 -0.02806 -0.06025 2.68591 R2 2.85964 0.00196 -0.00171 0.00980 0.00810 2.86774 R3 2.08186 -0.00017 -0.00320 0.00276 -0.00044 2.08142 R4 2.07316 -0.00120 -0.00492 0.00069 -0.00423 2.06892 R5 2.74616 -0.01539 -0.03219 -0.02806 -0.06025 2.68591 R6 2.85964 0.00196 -0.00171 0.00980 0.00810 2.86774 R7 2.08186 -0.00017 -0.00320 0.00276 -0.00044 2.08142 R8 2.07316 -0.00120 -0.00492 0.00069 -0.00423 2.06892 R9 2.74616 -0.01539 -0.03219 -0.02806 -0.06025 2.68591 R10 2.08186 -0.00017 -0.00320 0.00276 -0.00044 2.08142 R11 2.07316 -0.00120 -0.00492 0.00069 -0.00423 2.06892 R12 2.74616 -0.01539 -0.03219 -0.02806 -0.06025 2.68591 R13 2.07316 -0.00120 -0.00492 0.00069 -0.00423 2.06892 R14 2.08186 -0.00017 -0.00320 0.00276 -0.00044 2.08142 A1 1.94767 -0.00094 0.00019 -0.00957 -0.00943 1.93824 A2 1.90878 0.00044 -0.00149 0.00878 0.00702 1.91581 A3 1.86080 0.00028 -0.01451 0.02030 0.00577 1.86657 A4 1.93342 -0.00124 0.00501 -0.02556 -0.02066 1.91276 A5 1.93715 -0.00007 0.00318 -0.00213 0.00093 1.93808 A6 1.87312 0.00169 0.00759 0.01084 0.01824 1.89136 A7 1.89448 0.00182 -0.01065 0.04078 0.03005 1.92453 A8 1.94767 -0.00094 0.00019 -0.00957 -0.00943 1.93824 A9 1.90878 0.00044 -0.00149 0.00878 0.00702 1.91581 A10 1.86080 0.00028 -0.01451 0.02030 0.00577 1.86657 A11 1.93342 -0.00124 0.00501 -0.02556 -0.02066 1.91276 A12 1.93715 -0.00007 0.00318 -0.00213 0.00093 1.93808 A13 1.87312 0.00169 0.00759 0.01084 0.01824 1.89136 A14 1.94767 -0.00094 0.00019 -0.00957 -0.00943 1.93824 A15 1.93342 -0.00124 0.00501 -0.02556 -0.02066 1.91276 A16 1.93715 -0.00007 0.00318 -0.00213 0.00093 1.93808 A17 1.90878 0.00044 -0.00149 0.00878 0.00702 1.91581 A18 1.86080 0.00028 -0.01451 0.02030 0.00577 1.86657 A19 1.87312 0.00169 0.00759 0.01084 0.01824 1.89136 A20 1.89448 0.00182 -0.01065 0.04078 0.03005 1.92453 A21 1.94767 -0.00094 0.00019 -0.00957 -0.00943 1.93824 A22 1.93715 -0.00007 0.00318 -0.00213 0.00093 1.93808 A23 1.93342 -0.00124 0.00501 -0.02556 -0.02066 1.91276 A24 1.86080 0.00028 -0.01451 0.02030 0.00577 1.86657 A25 1.90878 0.00044 -0.00149 0.00878 0.00702 1.91581 A26 1.87312 0.00169 0.00759 0.01084 0.01824 1.89136 D1 -0.98813 -0.00054 -0.00732 0.00991 0.00266 -0.98547 D2 1.15725 -0.00244 -0.00188 -0.02287 -0.02489 1.13236 D3 -3.10595 -0.00009 -0.00167 0.00508 0.00340 -3.10256 D4 1.01863 -0.00102 0.01358 -0.03896 -0.02529 0.99334 D5 3.09151 -0.00132 -0.00252 -0.02108 -0.02359 3.06792 D6 -1.11264 -0.00005 0.01186 -0.02552 -0.01364 -1.12628 D7 -1.11264 -0.00005 0.01186 -0.02552 -0.01364 -1.12628 D8 0.96024 -0.00036 -0.00423 -0.00763 -0.01194 0.94830 D9 3.03928 0.00091 0.01015 -0.01207 -0.00199 3.03729 D10 3.09151 -0.00132 -0.00252 -0.02108 -0.02359 3.06792 D11 -1.11880 -0.00162 -0.01861 -0.00320 -0.02189 -1.14069 D12 0.96024 -0.00036 -0.00423 -0.00763 -0.01194 0.94830 D13 0.98813 0.00054 0.00732 -0.00991 -0.00266 0.98547 D14 -1.15725 0.00244 0.00188 0.02287 0.02489 -1.13236 D15 3.10595 0.00009 0.00167 -0.00508 -0.00340 3.10256 D16 -1.01863 0.00102 -0.01358 0.03896 0.02529 -0.99334 D17 1.11264 0.00005 -0.01186 0.02552 0.01364 1.12628 D18 -3.09151 0.00132 0.00252 0.02108 0.02359 -3.06792 D19 1.11264 0.00005 -0.01186 0.02552 0.01364 1.12628 D20 -3.03928 -0.00091 -0.01015 0.01207 0.00199 -3.03729 D21 -0.96024 0.00036 0.00423 0.00763 0.01194 -0.94830 D22 -3.09151 0.00132 0.00252 0.02108 0.02359 -3.06792 D23 -0.96024 0.00036 0.00423 0.00763 0.01194 -0.94830 D24 1.11880 0.00162 0.01861 0.00320 0.02189 1.14069 D25 0.98813 0.00054 0.00732 -0.00991 -0.00266 0.98547 D26 -1.15725 0.00244 0.00188 0.02287 0.02489 -1.13236 D27 3.10595 0.00009 0.00167 -0.00508 -0.00340 3.10256 D28 -0.98813 -0.00054 -0.00732 0.00991 0.00266 -0.98547 D29 -3.10595 -0.00009 -0.00167 0.00508 0.00340 -3.10256 D30 1.15725 -0.00244 -0.00188 -0.02287 -0.02489 1.13236 Item Value Threshold Converged? Maximum Force 0.015395 0.000450 NO RMS Force 0.003840 0.000300 NO Maximum Displacement 0.049199 0.001800 NO RMS Displacement 0.018841 0.001200 NO Predicted change in Energy=-2.533450D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.051867 -0.003378 0.069338 2 8 0 0.043468 0.012329 1.490547 3 6 0 1.373687 -0.003378 1.990967 4 6 0 2.178030 1.158453 1.437689 5 8 0 2.186429 1.142746 0.016480 6 6 0 0.856209 1.158453 -0.483941 7 1 0 0.925147 1.104516 -1.575264 8 1 0 0.367674 2.107869 -0.213549 9 1 0 1.750807 2.107869 1.797215 10 1 0 3.221831 1.104516 1.763598 11 1 0 1.862223 -0.952794 1.720576 12 1 0 1.304750 0.050559 3.082290 13 1 0 0.479090 -0.952794 -0.290188 14 1 0 -0.991935 0.050559 -0.256571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.421320 0.000000 3 C 2.332353 1.421320 0.000000 4 C 2.782589 2.423375 1.517542 0.000000 5 O 2.423375 2.836018 2.423375 1.421320 0.000000 6 C 1.517542 2.423375 2.782589 2.332353 1.421320 7 H 2.166740 3.371858 3.761200 3.263512 2.031241 8 H 2.153398 2.720356 3.213926 2.627806 2.071774 9 H 3.213926 2.720356 2.153398 1.101440 2.071774 10 H 3.761200 3.371858 2.166740 1.094828 2.031241 11 H 2.627806 2.071774 1.101440 2.153398 2.720356 12 H 3.263512 2.031241 1.094828 2.166740 3.371858 13 H 1.101440 2.071774 2.627806 3.213926 2.720356 14 H 1.094828 2.031241 3.263512 3.761200 3.371858 6 7 8 9 10 6 C 0.000000 7 H 1.094828 0.000000 8 H 1.101440 1.780944 0.000000 9 H 2.627806 3.614145 2.440539 0.000000 10 H 3.263512 4.052500 3.614145 1.780944 0.000000 11 H 3.213926 3.996648 3.916909 3.063649 2.466356 12 H 3.761200 4.790380 3.996648 2.466356 2.554404 13 H 2.153398 2.466356 3.063649 3.916909 3.996648 14 H 2.166740 2.554404 2.466356 3.996648 4.790380 11 12 13 14 11 H 0.000000 12 H 1.780944 0.000000 13 H 2.440539 3.614145 0.000000 14 H 3.614145 4.052500 1.780944 0.000000 Stoichiometry C4H8O2 Framework group C2H[SGH(O2),X(C4H8)] Deg. of freedom 10 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.225757 0.724408 -1.166176 2 8 0 0.225757 1.399922 0.000000 3 6 0 -0.225757 0.724408 1.166176 4 6 0 0.225757 -0.724408 1.166176 5 8 0 -0.225757 -1.399922 0.000000 6 6 0 0.225757 -0.724408 -1.166176 7 1 0 -0.183988 -1.263880 -2.026250 8 1 0 1.324975 -0.768718 -1.220269 9 1 0 1.324975 -0.768718 1.220269 10 1 0 -0.183988 -1.263880 2.026250 11 1 0 -1.324975 0.768718 1.220269 12 1 0 0.183988 1.263880 2.026250 13 1 0 -1.324975 0.768718 -1.220269 14 1 0 0.183988 1.263880 -2.026250 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0990025 4.6796881 2.7385000 Standard basis: 6-31G(d) (6D, 7F) There are 30 symmetry adapted cartesian basis functions of AG symmetry. There are 23 symmetry adapted cartesian basis functions of BG symmetry. There are 23 symmetry adapted cartesian basis functions of AU symmetry. There are 30 symmetry adapted cartesian basis functions of BU symmetry. There are 30 symmetry adapted basis functions of AG symmetry. There are 23 symmetry adapted basis functions of BG symmetry. There are 23 symmetry adapted basis functions of AU symmetry. There are 30 symmetry adapted basis functions of BU symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 264.2948727422 Hartrees. NAtoms= 14 NActive= 14 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.80D-03 NBF= 30 23 23 30 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 30 23 23 30 Initial guess from the checkpoint file: "/scratch/webmo-13362/388573/Gau-23086.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001350 Ang= 0.15 deg. Initial guess orbital symmetries: Occupied (AG) (BU) (AU) (AG) (BG) (BU) (AG) (BU) (AU) (AG) (BG) (BU) (AG) (BG) (BU) (AU) (AG) (AU) (AU) (BG) (BU) (AG) (BU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=20176382. 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) = -307.658143787 A.U. after 11 cycles NFock= 11 Conv=0.49D-08 -V/T= 2.0088 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 -0.002608540 -0.003707440 -0.000601880 2 8 -0.001089720 0.001821767 0.000749580 3 6 -0.000370813 -0.003707440 0.002651271 4 6 0.002608540 0.003707440 0.000601880 5 8 0.001089720 -0.001821767 -0.000749580 6 6 0.000370813 0.003707440 -0.002651271 7 1 0.000506175 -0.000323292 -0.000171249 8 1 -0.000896981 0.000815327 0.000411463 9 1 -0.000705036 0.000815327 0.000690508 10 1 0.000340945 -0.000323292 -0.000411455 11 1 0.000896981 -0.000815327 -0.000411463 12 1 -0.000506175 0.000323292 0.000171249 13 1 0.000705036 -0.000815327 -0.000690508 14 1 -0.000340945 0.000323292 0.000411455 ------------------------------------------------------------------- Cartesian Forces: Max 0.003707440 RMS 0.001557612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003811224 RMS 0.000913023 Search for a local minimum. Step number 3 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -2.29D-03 DEPred=-2.53D-03 R= 9.06D-01 TightC=F SS= 1.41D+00 RLast= 1.69D-01 DXNew= 8.4853D-01 5.0730D-01 Trust test= 9.06D-01 RLast= 1.69D-01 DXMaxT set to 5.07D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00732 0.00853 0.00942 0.03611 0.04445 Eigenvalues --- 0.05081 0.05270 0.05744 0.05954 0.06433 Eigenvalues --- 0.06557 0.09311 0.10319 0.10844 0.11254 Eigenvalues --- 0.11292 0.11452 0.11525 0.13812 0.16993 Eigenvalues --- 0.17368 0.22804 0.27335 0.28836 0.29162 Eigenvalues --- 0.29500 0.30324 0.32416 0.32774 0.32774 Eigenvalues --- 0.32774 0.32883 0.32883 0.32883 0.32899 Eigenvalues --- 0.39361 RFO step: Lambda=-2.56727652D-04 EMin= 7.31795847D-03 Quartic linear search produced a step of -0.03819. Iteration 1 RMS(Cart)= 0.00501131 RMS(Int)= 0.00002971 Iteration 2 RMS(Cart)= 0.00002810 RMS(Int)= 0.00002252 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002252 ClnCor: largest displacement from symmetrization is 3.76D-13 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68591 0.00203 0.00230 0.00221 0.00451 2.69042 R2 2.86774 0.00381 -0.00031 0.01204 0.01174 2.87948 R3 2.08142 0.00120 0.00002 0.00332 0.00334 2.08476 R4 2.06892 0.00022 0.00016 0.00023 0.00039 2.06932 R5 2.68591 0.00203 0.00230 0.00221 0.00451 2.69042 R6 2.86774 0.00381 -0.00031 0.01204 0.01174 2.87948 R7 2.08142 0.00120 0.00002 0.00332 0.00334 2.08476 R8 2.06892 0.00022 0.00016 0.00023 0.00039 2.06932 R9 2.68591 0.00203 0.00230 0.00221 0.00451 2.69042 R10 2.08142 0.00120 0.00002 0.00332 0.00334 2.08476 R11 2.06892 0.00022 0.00016 0.00023 0.00039 2.06932 R12 2.68591 0.00203 0.00230 0.00221 0.00451 2.69042 R13 2.06892 0.00022 0.00016 0.00023 0.00039 2.06932 R14 2.08142 0.00120 0.00002 0.00332 0.00334 2.08476 A1 1.93824 -0.00048 0.00036 -0.00783 -0.00745 1.93079 A2 1.91581 0.00025 -0.00027 0.00568 0.00540 1.92121 A3 1.86657 0.00012 -0.00022 -0.00428 -0.00450 1.86206 A4 1.91276 -0.00004 0.00079 -0.00046 0.00034 1.91310 A5 1.93808 -0.00003 -0.00004 0.00096 0.00088 1.93896 A6 1.89136 0.00021 -0.00070 0.00629 0.00560 1.89695 A7 1.92453 0.00066 -0.00115 0.00613 0.00491 1.92944 A8 1.93824 -0.00048 0.00036 -0.00783 -0.00745 1.93079 A9 1.91581 0.00025 -0.00027 0.00568 0.00540 1.92121 A10 1.86657 0.00012 -0.00022 -0.00428 -0.00450 1.86206 A11 1.91276 -0.00004 0.00079 -0.00046 0.00034 1.91310 A12 1.93808 -0.00003 -0.00004 0.00096 0.00088 1.93896 A13 1.89136 0.00021 -0.00070 0.00629 0.00560 1.89695 A14 1.93824 -0.00048 0.00036 -0.00783 -0.00745 1.93079 A15 1.91276 -0.00004 0.00079 -0.00046 0.00034 1.91310 A16 1.93808 -0.00003 -0.00004 0.00096 0.00088 1.93896 A17 1.91581 0.00025 -0.00027 0.00568 0.00540 1.92121 A18 1.86657 0.00012 -0.00022 -0.00428 -0.00450 1.86206 A19 1.89136 0.00021 -0.00070 0.00629 0.00560 1.89695 A20 1.92453 0.00066 -0.00115 0.00613 0.00491 1.92944 A21 1.93824 -0.00048 0.00036 -0.00783 -0.00745 1.93079 A22 1.93808 -0.00003 -0.00004 0.00096 0.00088 1.93896 A23 1.91276 -0.00004 0.00079 -0.00046 0.00034 1.91310 A24 1.86657 0.00012 -0.00022 -0.00428 -0.00450 1.86206 A25 1.91581 0.00025 -0.00027 0.00568 0.00540 1.92121 A26 1.89136 0.00021 -0.00070 0.00629 0.00560 1.89695 D1 -0.98547 -0.00049 -0.00010 -0.01114 -0.01124 -0.99671 D2 1.13236 -0.00069 0.00095 -0.01304 -0.01211 1.12025 D3 -3.10256 -0.00024 -0.00013 -0.00497 -0.00515 -3.10770 D4 0.99334 -0.00016 0.00097 0.00324 0.00416 0.99750 D5 3.06792 -0.00034 0.00090 -0.00660 -0.00572 3.06220 D6 -1.12628 -0.00013 0.00052 0.00152 0.00202 -1.12426 D7 -1.12628 -0.00013 0.00052 0.00152 0.00202 -1.12426 D8 0.94830 -0.00031 0.00046 -0.00831 -0.00786 0.94044 D9 3.03729 -0.00010 0.00008 -0.00019 -0.00012 3.03717 D10 3.06792 -0.00034 0.00090 -0.00660 -0.00572 3.06220 D11 -1.14069 -0.00052 0.00084 -0.01644 -0.01560 -1.15629 D12 0.94830 -0.00031 0.00046 -0.00831 -0.00786 0.94044 D13 0.98547 0.00049 0.00010 0.01114 0.01124 0.99671 D14 -1.13236 0.00069 -0.00095 0.01304 0.01211 -1.12025 D15 3.10256 0.00024 0.00013 0.00497 0.00515 3.10770 D16 -0.99334 0.00016 -0.00097 -0.00324 -0.00416 -0.99750 D17 1.12628 0.00013 -0.00052 -0.00152 -0.00202 1.12426 D18 -3.06792 0.00034 -0.00090 0.00660 0.00572 -3.06220 D19 1.12628 0.00013 -0.00052 -0.00152 -0.00202 1.12426 D20 -3.03729 0.00010 -0.00008 0.00019 0.00012 -3.03717 D21 -0.94830 0.00031 -0.00046 0.00831 0.00786 -0.94044 D22 -3.06792 0.00034 -0.00090 0.00660 0.00572 -3.06220 D23 -0.94830 0.00031 -0.00046 0.00831 0.00786 -0.94044 D24 1.14069 0.00052 -0.00084 0.01644 0.01560 1.15629 D25 0.98547 0.00049 0.00010 0.01114 0.01124 0.99671 D26 -1.13236 0.00069 -0.00095 0.01304 0.01211 -1.12025 D27 3.10256 0.00024 0.00013 0.00497 0.00515 3.10770 D28 -0.98547 -0.00049 -0.00010 -0.01114 -0.01124 -0.99671 D29 -3.10256 -0.00024 -0.00013 -0.00497 -0.00515 -3.10770 D30 1.13236 -0.00069 0.00095 -0.01304 -0.01211 1.12025 Item Value Threshold Converged? Maximum Force 0.003811 0.000450 NO RMS Force 0.000913 0.000300 NO Maximum Displacement 0.010577 0.001800 NO RMS Displacement 0.004998 0.001200 NO Predicted change in Energy=-1.313614D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.049108 -0.006902 0.066437 2 8 0 0.044362 0.017243 1.489932 3 6 0 1.375410 -0.006902 1.994581 4 6 0 2.180789 1.161978 1.440589 5 8 0 2.185535 1.137832 0.017095 6 6 0 0.854487 1.161978 -0.487555 7 1 0 0.930744 1.106133 -1.578504 8 1 0 0.363568 2.111795 -0.215694 9 1 0 1.751342 2.111795 1.801817 10 1 0 3.226859 1.106133 1.759530 11 1 0 1.866329 -0.956720 1.722721 12 1 0 1.299153 0.048942 3.085530 13 1 0 0.478555 -0.956720 -0.294790 14 1 0 -0.996962 0.048942 -0.252503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.423707 0.000000 3 C 2.340260 1.423707 0.000000 4 C 2.792604 2.424288 1.523753 0.000000 5 O 2.424288 2.830122 2.424288 1.423707 0.000000 6 C 1.523753 2.424288 2.792604 2.340260 1.423707 7 H 2.173007 3.374411 3.768755 3.268127 2.030133 8 H 2.160408 2.719963 3.224596 2.635853 2.079029 9 H 3.224596 2.719963 2.160408 1.103206 2.079029 10 H 3.768755 3.374411 2.173007 1.095036 2.030133 11 H 2.635853 2.079029 1.103206 2.160408 2.719963 12 H 3.268127 2.030133 1.095036 2.173007 3.374411 13 H 1.103206 2.079029 2.635853 3.224596 2.719963 14 H 1.095036 2.030133 3.268127 3.768755 3.374411 6 7 8 9 10 6 C 0.000000 7 H 1.095036 0.000000 8 H 1.103206 1.786140 0.000000 9 H 2.635853 3.620954 2.448728 0.000000 10 H 3.268127 4.051495 3.620954 1.786140 0.000000 11 H 3.224596 4.003594 3.928299 3.071687 2.471388 12 H 3.768755 4.796519 4.003594 2.471388 2.567485 13 H 2.160408 2.471388 3.071687 3.928299 4.003594 14 H 2.173007 2.567485 2.471388 4.003594 4.796519 11 12 13 14 11 H 0.000000 12 H 1.786140 0.000000 13 H 2.448728 3.620954 0.000000 14 H 3.620954 4.051495 1.786140 0.000000 Stoichiometry C4H8O2 Framework group C2H[SGH(O2),X(C4H8)] Deg. of freedom 10 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.228701 0.726740 -1.170130 2 8 0 0.228701 1.396457 0.000000 3 6 0 -0.228701 0.726740 1.170130 4 6 0 0.228701 -0.726740 1.170130 5 8 0 -0.228701 -1.396457 0.000000 6 6 0 0.228701 -0.726740 -1.170130 7 1 0 -0.185553 -1.270262 -2.025748 8 1 0 1.329784 -0.768433 -1.224364 9 1 0 1.329784 -0.768433 1.224364 10 1 0 -0.185553 -1.270262 2.025748 11 1 0 -1.329784 0.768433 1.224364 12 1 0 0.185553 1.270262 2.025748 13 1 0 -1.329784 0.768433 -1.224364 14 1 0 0.185553 1.270262 -2.025748 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0664993 4.6763663 2.7326968 Standard basis: 6-31G(d) (6D, 7F) There are 30 symmetry adapted cartesian basis functions of AG symmetry. There are 23 symmetry adapted cartesian basis functions of BG symmetry. There are 23 symmetry adapted cartesian basis functions of AU symmetry. There are 30 symmetry adapted cartesian basis functions of BU symmetry. There are 30 symmetry adapted basis functions of AG symmetry. There are 23 symmetry adapted basis functions of BG symmetry. There are 23 symmetry adapted basis functions of AU symmetry. There are 30 symmetry adapted basis functions of BU symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 263.8411249184 Hartrees. NAtoms= 14 NActive= 14 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.83D-03 NBF= 30 23 23 30 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 30 23 23 30 Initial guess from the checkpoint file: "/scratch/webmo-13362/388573/Gau-23086.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000217 Ang= 0.02 deg. Initial guess orbital symmetries: Occupied (AG) (BU) (AU) (AG) (BG) (BU) (AG) (BU) (AU) (AG) (BG) (BU) (AG) (AU) (BG) (BU) (AG) (AU) (BG) (BU) (AU) (AG) (BU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) Keep R1 ints in memory in symmetry-blocked form, NReq=20176382. 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) = -307.658290473 A.U. after 8 cycles NFock= 8 Conv=0.27D-08 -V/T= 2.0089 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 -0.000930160 -0.000637305 -0.000069574 2 8 0.000098830 -0.000001667 -0.000067982 3 6 -0.000267678 -0.000637305 0.000893525 4 6 0.000930160 0.000637305 0.000069574 5 8 -0.000098830 0.000001667 0.000067982 6 6 0.000267678 0.000637305 -0.000893525 7 1 0.000102244 0.000033984 0.000016237 8 1 0.000017370 -0.000289192 0.000083285 9 1 -0.000071565 -0.000289192 -0.000046006 10 1 0.000021402 0.000033984 -0.000101289 11 1 -0.000017370 0.000289192 -0.000083285 12 1 -0.000102244 -0.000033984 -0.000016237 13 1 0.000071565 0.000289192 0.000046006 14 1 -0.000021402 -0.000033984 0.000101289 ------------------------------------------------------------------- Cartesian Forces: Max 0.000930160 RMS 0.000363336 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000748422 RMS 0.000190013 Search for a local minimum. Step number 4 out of a maximum of 80 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 4 DE= -1.47D-04 DEPred=-1.31D-04 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 5.58D-02 DXNew= 8.5318D-01 1.6735D-01 Trust test= 1.12D+00 RLast= 5.58D-02 DXMaxT set to 5.07D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00736 0.00867 0.00951 0.03662 0.04268 Eigenvalues --- 0.05144 0.05330 0.05743 0.05956 0.06444 Eigenvalues --- 0.06462 0.08940 0.10247 0.10773 0.11206 Eigenvalues --- 0.11246 0.11419 0.11422 0.13779 0.16920 Eigenvalues --- 0.17367 0.22817 0.26986 0.28834 0.29162 Eigenvalues --- 0.29492 0.30324 0.31963 0.32774 0.32774 Eigenvalues --- 0.32774 0.32883 0.32883 0.32883 0.33035 Eigenvalues --- 0.37725 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-6.07562750D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.13963 -0.13963 Iteration 1 RMS(Cart)= 0.00170762 RMS(Int)= 0.00000399 Iteration 2 RMS(Cart)= 0.00000204 RMS(Int)= 0.00000352 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000352 ClnCor: largest displacement from symmetrization is 1.39D-12 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69042 0.00032 0.00063 -0.00010 0.00053 2.69094 R2 2.87948 0.00075 0.00164 0.00173 0.00337 2.88284 R3 2.08476 -0.00024 0.00047 -0.00120 -0.00073 2.08403 R4 2.06932 -0.00001 0.00005 -0.00020 -0.00015 2.06917 R5 2.69042 0.00032 0.00063 -0.00010 0.00053 2.69094 R6 2.87948 0.00075 0.00164 0.00173 0.00337 2.88284 R7 2.08476 -0.00024 0.00047 -0.00120 -0.00073 2.08403 R8 2.06932 -0.00001 0.00005 -0.00020 -0.00015 2.06917 R9 2.69042 0.00032 0.00063 -0.00010 0.00053 2.69094 R10 2.08476 -0.00024 0.00047 -0.00120 -0.00073 2.08403 R11 2.06932 -0.00001 0.00005 -0.00020 -0.00015 2.06917 R12 2.69042 0.00032 0.00063 -0.00010 0.00053 2.69094 R13 2.06932 -0.00001 0.00005 -0.00020 -0.00015 2.06917 R14 2.08476 -0.00024 0.00047 -0.00120 -0.00073 2.08403 A1 1.93079 -0.00004 -0.00104 0.00029 -0.00075 1.93004 A2 1.92121 -0.00001 0.00075 -0.00080 -0.00005 1.92116 A3 1.86206 0.00003 -0.00063 0.00003 -0.00060 1.86147 A4 1.91310 -0.00018 0.00005 -0.00213 -0.00208 1.91102 A5 1.93896 0.00014 0.00012 0.00182 0.00194 1.94090 A6 1.89695 0.00006 0.00078 0.00086 0.00164 1.89859 A7 1.92944 0.00024 0.00069 0.00254 0.00321 1.93265 A8 1.93079 -0.00004 -0.00104 0.00029 -0.00075 1.93004 A9 1.92121 -0.00001 0.00075 -0.00080 -0.00005 1.92116 A10 1.86206 0.00003 -0.00063 0.00003 -0.00060 1.86147 A11 1.91310 -0.00018 0.00005 -0.00213 -0.00208 1.91102 A12 1.93896 0.00014 0.00012 0.00182 0.00194 1.94090 A13 1.89695 0.00006 0.00078 0.00086 0.00164 1.89859 A14 1.93079 -0.00004 -0.00104 0.00029 -0.00075 1.93004 A15 1.91310 -0.00018 0.00005 -0.00213 -0.00208 1.91102 A16 1.93896 0.00014 0.00012 0.00182 0.00194 1.94090 A17 1.92121 -0.00001 0.00075 -0.00080 -0.00005 1.92116 A18 1.86206 0.00003 -0.00063 0.00003 -0.00060 1.86147 A19 1.89695 0.00006 0.00078 0.00086 0.00164 1.89859 A20 1.92944 0.00024 0.00069 0.00254 0.00321 1.93265 A21 1.93079 -0.00004 -0.00104 0.00029 -0.00075 1.93004 A22 1.93896 0.00014 0.00012 0.00182 0.00194 1.94090 A23 1.91310 -0.00018 0.00005 -0.00213 -0.00208 1.91102 A24 1.86206 0.00003 -0.00063 0.00003 -0.00060 1.86147 A25 1.92121 -0.00001 0.00075 -0.00080 -0.00005 1.92116 A26 1.89695 0.00006 0.00078 0.00086 0.00164 1.89859 D1 -0.99671 0.00008 -0.00157 0.00231 0.00074 -0.99597 D2 1.12025 -0.00018 -0.00169 -0.00070 -0.00239 1.11786 D3 -3.10770 -0.00009 -0.00072 -0.00008 -0.00081 -3.10851 D4 0.99750 -0.00024 0.00058 -0.00362 -0.00305 0.99445 D5 3.06220 -0.00014 -0.00080 -0.00224 -0.00304 3.05916 D6 -1.12426 -0.00009 0.00028 -0.00140 -0.00113 -1.12539 D7 -1.12426 -0.00009 0.00028 -0.00140 -0.00113 -1.12539 D8 0.94044 0.00002 -0.00110 -0.00002 -0.00112 0.93932 D9 3.03717 0.00006 -0.00002 0.00081 0.00079 3.03796 D10 3.06220 -0.00014 -0.00080 -0.00224 -0.00304 3.05916 D11 -1.15629 -0.00003 -0.00218 -0.00086 -0.00303 -1.15932 D12 0.94044 0.00002 -0.00110 -0.00002 -0.00112 0.93932 D13 0.99671 -0.00008 0.00157 -0.00231 -0.00074 0.99597 D14 -1.12025 0.00018 0.00169 0.00070 0.00239 -1.11786 D15 3.10770 0.00009 0.00072 0.00008 0.00081 3.10851 D16 -0.99750 0.00024 -0.00058 0.00362 0.00305 -0.99445 D17 1.12426 0.00009 -0.00028 0.00140 0.00113 1.12539 D18 -3.06220 0.00014 0.00080 0.00224 0.00304 -3.05916 D19 1.12426 0.00009 -0.00028 0.00140 0.00113 1.12539 D20 -3.03717 -0.00006 0.00002 -0.00081 -0.00079 -3.03796 D21 -0.94044 -0.00002 0.00110 0.00002 0.00112 -0.93932 D22 -3.06220 0.00014 0.00080 0.00224 0.00304 -3.05916 D23 -0.94044 -0.00002 0.00110 0.00002 0.00112 -0.93932 D24 1.15629 0.00003 0.00218 0.00086 0.00303 1.15932 D25 0.99671 -0.00008 0.00157 -0.00231 -0.00074 0.99597 D26 -1.12025 0.00018 0.00169 0.00070 0.00239 -1.11786 D27 3.10770 0.00009 0.00072 0.00008 0.00081 3.10851 D28 -0.99671 0.00008 -0.00157 0.00231 0.00074 -0.99597 D29 -3.10770 -0.00009 -0.00072 -0.00008 -0.00081 -3.10851 D30 1.12025 -0.00018 -0.00169 -0.00070 -0.00239 1.11786 Item Value Threshold Converged? Maximum Force 0.000748 0.000450 NO RMS Force 0.000190 0.000300 YES Maximum Displacement 0.004374 0.001800 NO RMS Displacement 0.001707 0.001200 NO Predicted change in Energy=-8.483935D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.047470 -0.007281 0.065707 2 8 0 0.045017 0.017114 1.489481 3 6 0 1.375506 -0.007281 1.996372 4 6 0 2.182426 1.162356 1.441320 5 8 0 2.184880 1.137961 0.017545 6 6 0 0.854391 1.162356 -0.489345 7 1 0 0.933058 1.107045 -1.580073 8 1 0 0.362701 2.111037 -0.216480 9 1 0 1.751765 2.111037 1.802907 10 1 0 3.229152 1.107045 1.757929 11 1 0 1.867196 -0.955962 1.723506 12 1 0 1.296838 0.048030 3.087099 13 1 0 0.478131 -0.955962 -0.295881 14 1 0 -0.999255 0.048030 -0.250903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.423985 0.000000 3 C 2.343319 1.423985 0.000000 4 C 2.796140 2.425370 1.525534 0.000000 5 O 2.425370 2.828764 2.425370 1.423985 0.000000 6 C 1.525534 2.425370 2.796140 2.343319 1.423985 7 H 2.175909 3.376200 3.772060 3.269983 2.029876 8 H 2.160155 2.719511 3.226415 2.638124 2.078938 9 H 3.226415 2.719511 2.160155 1.102819 2.078938 10 H 3.772060 3.376200 2.175909 1.094959 2.029876 11 H 2.638124 2.078938 1.102819 2.160155 2.719511 12 H 3.269983 2.029876 1.094959 2.175909 3.376200 13 H 1.102819 2.078938 2.638124 3.226415 2.719511 14 H 1.094959 2.029876 3.269983 3.772060 3.376200 6 7 8 9 10 6 C 0.000000 7 H 1.094959 0.000000 8 H 1.102819 1.786811 0.000000 9 H 2.638124 3.622545 2.451005 0.000000 10 H 3.269983 4.051457 3.622545 1.786811 0.000000 11 H 3.226415 4.005277 3.928554 3.070197 2.472267 12 H 3.772060 4.799619 4.005277 2.472267 2.573333 13 H 2.160155 2.472267 3.070197 3.928554 4.005277 14 H 2.175909 2.573333 2.472267 4.005277 4.799619 11 12 13 14 11 H 0.000000 12 H 1.786811 0.000000 13 H 2.451005 3.622545 0.000000 14 H 3.622545 4.051457 1.786811 0.000000 Stoichiometry C4H8O2 Framework group C2H[SGH(O2),X(C4H8)] Deg. of freedom 10 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.228395 0.727770 -1.171659 2 8 0 0.228395 1.395820 0.000000 3 6 0 -0.228395 0.727770 1.171659 4 6 0 0.228395 -0.727770 1.171659 5 8 0 -0.228395 -1.395820 0.000000 6 6 0 0.228395 -0.727770 -1.171659 7 1 0 -0.186503 -1.273078 -2.025728 8 1 0 1.329164 -0.768018 -1.225502 9 1 0 1.329164 -0.768018 1.225502 10 1 0 -0.186503 -1.273078 2.025728 11 1 0 -1.329164 0.768018 1.225502 12 1 0 0.186503 1.273078 2.025728 13 1 0 -1.329164 0.768018 -1.225502 14 1 0 0.186503 1.273078 -2.025728 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0580681 4.6752937 2.7293875 Standard basis: 6-31G(d) (6D, 7F) There are 30 symmetry adapted cartesian basis functions of AG symmetry. There are 23 symmetry adapted cartesian basis functions of BG symmetry. There are 23 symmetry adapted cartesian basis functions of AU symmetry. There are 30 symmetry adapted cartesian basis functions of BU symmetry. There are 30 symmetry adapted basis functions of AG symmetry. There are 23 symmetry adapted basis functions of BG symmetry. There are 23 symmetry adapted basis functions of AU symmetry. There are 30 symmetry adapted basis functions of BU symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 263.7300100611 Hartrees. NAtoms= 14 NActive= 14 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.84D-03 NBF= 30 23 23 30 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 30 23 23 30 Initial guess from the checkpoint file: "/scratch/webmo-13362/388573/Gau-23086.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000072 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (AG) (BU) (AU) (AG) (BG) (BU) (AG) (BU) (AU) (AG) (BG) (BU) (AG) (BG) (AU) (BU) (AG) (AU) (BG) (AU) (BU) (AG) (BU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) Keep R1 ints in memory in symmetry-blocked form, NReq=20176382. 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) = -307.658298097 A.U. after 7 cycles NFock= 7 Conv=0.59D-08 -V/T= 2.0089 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 0.000107399 -0.000046249 -0.000042384 2 8 -0.000007967 0.000111991 0.000005480 3 6 0.000077989 -0.000046249 -0.000085138 4 6 -0.000107399 0.000046249 0.000042384 5 8 0.000007967 -0.000111991 -0.000005480 6 6 -0.000077989 0.000046249 0.000085138 7 1 -0.000011564 -0.000008081 0.000039080 8 1 0.000004428 0.000010644 -0.000023725 9 1 0.000023739 0.000010644 0.000004350 10 1 -0.000040631 -0.000008081 -0.000003177 11 1 -0.000004428 -0.000010644 0.000023725 12 1 0.000011564 0.000008081 -0.000039080 13 1 -0.000023739 -0.000010644 -0.000004350 14 1 0.000040631 0.000008081 0.000003177 ------------------------------------------------------------------- Cartesian Forces: Max 0.000111991 RMS 0.000048017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000084185 RMS 0.000026859 Search for a local minimum. Step number 5 out of a maximum of 80 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 4 5 DE= -7.62D-06 DEPred=-8.48D-06 R= 8.99D-01 TightC=F SS= 1.41D+00 RLast= 1.44D-02 DXNew= 8.5318D-01 4.3091D-02 Trust test= 8.99D-01 RLast= 1.44D-02 DXMaxT set to 5.07D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00735 0.00866 0.00958 0.03668 0.03909 Eigenvalues --- 0.05148 0.05325 0.05746 0.05959 0.06451 Eigenvalues --- 0.06725 0.09512 0.10239 0.10781 0.11200 Eigenvalues --- 0.11241 0.11402 0.11414 0.13775 0.16884 Eigenvalues --- 0.17392 0.22823 0.27515 0.28840 0.29171 Eigenvalues --- 0.29490 0.30324 0.31790 0.32774 0.32774 Eigenvalues --- 0.32774 0.32883 0.32883 0.32883 0.33380 Eigenvalues --- 0.37932 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.34202920D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.86627 0.15801 -0.02428 Iteration 1 RMS(Cart)= 0.00026393 RMS(Int)= 0.00000072 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000072 ClnCor: largest displacement from symmetrization is 1.68D-12 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69094 -0.00002 0.00004 -0.00003 0.00001 2.69095 R2 2.88284 -0.00008 -0.00017 -0.00010 -0.00026 2.88258 R3 2.08403 0.00000 0.00018 -0.00019 -0.00002 2.08401 R4 2.06917 -0.00004 0.00003 -0.00012 -0.00009 2.06908 R5 2.69094 -0.00002 0.00004 -0.00003 0.00001 2.69095 R6 2.88284 -0.00008 -0.00017 -0.00010 -0.00026 2.88258 R7 2.08403 0.00000 0.00018 -0.00019 -0.00002 2.08401 R8 2.06917 -0.00004 0.00003 -0.00012 -0.00009 2.06908 R9 2.69094 -0.00002 0.00004 -0.00003 0.00001 2.69095 R10 2.08403 0.00000 0.00018 -0.00019 -0.00002 2.08401 R11 2.06917 -0.00004 0.00003 -0.00012 -0.00009 2.06908 R12 2.69094 -0.00002 0.00004 -0.00003 0.00001 2.69095 R13 2.06917 -0.00004 0.00003 -0.00012 -0.00009 2.06908 R14 2.08403 0.00000 0.00018 -0.00019 -0.00002 2.08401 A1 1.93004 -0.00002 -0.00008 -0.00025 -0.00033 1.92971 A2 1.92116 0.00001 0.00014 0.00009 0.00023 1.92139 A3 1.86147 0.00001 -0.00003 0.00007 0.00004 1.86151 A4 1.91102 0.00004 0.00029 0.00001 0.00029 1.91131 A5 1.94090 -0.00003 -0.00024 0.00007 -0.00016 1.94073 A6 1.89859 -0.00001 -0.00008 0.00001 -0.00007 1.89852 A7 1.93265 -0.00001 -0.00031 0.00005 -0.00026 1.93239 A8 1.93004 -0.00002 -0.00008 -0.00025 -0.00033 1.92971 A9 1.92116 0.00001 0.00014 0.00009 0.00023 1.92139 A10 1.86147 0.00001 -0.00003 0.00007 0.00004 1.86151 A11 1.91102 0.00004 0.00029 0.00001 0.00029 1.91131 A12 1.94090 -0.00003 -0.00024 0.00007 -0.00016 1.94073 A13 1.89859 -0.00001 -0.00008 0.00001 -0.00007 1.89852 A14 1.93004 -0.00002 -0.00008 -0.00025 -0.00033 1.92971 A15 1.91102 0.00004 0.00029 0.00001 0.00029 1.91131 A16 1.94090 -0.00003 -0.00024 0.00007 -0.00016 1.94073 A17 1.92116 0.00001 0.00014 0.00009 0.00023 1.92139 A18 1.86147 0.00001 -0.00003 0.00007 0.00004 1.86151 A19 1.89859 -0.00001 -0.00008 0.00001 -0.00007 1.89852 A20 1.93265 -0.00001 -0.00031 0.00005 -0.00026 1.93239 A21 1.93004 -0.00002 -0.00008 -0.00025 -0.00033 1.92971 A22 1.94090 -0.00003 -0.00024 0.00007 -0.00016 1.94073 A23 1.91102 0.00004 0.00029 0.00001 0.00029 1.91131 A24 1.86147 0.00001 -0.00003 0.00007 0.00004 1.86151 A25 1.92116 0.00001 0.00014 0.00009 0.00023 1.92139 A26 1.89859 -0.00001 -0.00008 0.00001 -0.00007 1.89852 D1 -0.99597 -0.00005 -0.00037 -0.00045 -0.00082 -0.99679 D2 1.11786 0.00000 0.00003 -0.00054 -0.00052 1.11735 D3 -3.10851 0.00000 -0.00002 -0.00044 -0.00046 -3.10897 D4 0.99445 0.00004 0.00051 0.00028 0.00079 0.99524 D5 3.05916 0.00001 0.00027 0.00025 0.00052 3.05968 D6 -1.12539 0.00001 0.00020 0.00032 0.00052 -1.12487 D7 -1.12539 0.00001 0.00020 0.00032 0.00052 -1.12487 D8 0.93932 -0.00001 -0.00004 0.00029 0.00025 0.93957 D9 3.03796 -0.00002 -0.00011 0.00036 0.00025 3.03821 D10 3.05916 0.00001 0.00027 0.00025 0.00052 3.05968 D11 -1.15932 -0.00001 0.00003 0.00023 0.00025 -1.15906 D12 0.93932 -0.00001 -0.00004 0.00029 0.00025 0.93957 D13 0.99597 0.00005 0.00037 0.00045 0.00082 0.99679 D14 -1.11786 0.00000 -0.00003 0.00054 0.00052 -1.11735 D15 3.10851 0.00000 0.00002 0.00044 0.00046 3.10897 D16 -0.99445 -0.00004 -0.00051 -0.00028 -0.00079 -0.99524 D17 1.12539 -0.00001 -0.00020 -0.00032 -0.00052 1.12487 D18 -3.05916 -0.00001 -0.00027 -0.00025 -0.00052 -3.05968 D19 1.12539 -0.00001 -0.00020 -0.00032 -0.00052 1.12487 D20 -3.03796 0.00002 0.00011 -0.00036 -0.00025 -3.03821 D21 -0.93932 0.00001 0.00004 -0.00029 -0.00025 -0.93957 D22 -3.05916 -0.00001 -0.00027 -0.00025 -0.00052 -3.05968 D23 -0.93932 0.00001 0.00004 -0.00029 -0.00025 -0.93957 D24 1.15932 0.00001 -0.00003 -0.00023 -0.00025 1.15906 D25 0.99597 0.00005 0.00037 0.00045 0.00082 0.99679 D26 -1.11786 0.00000 -0.00003 0.00054 0.00052 -1.11735 D27 3.10851 0.00000 0.00002 0.00044 0.00046 3.10897 D28 -0.99597 -0.00005 -0.00037 -0.00045 -0.00082 -0.99679 D29 -3.10851 0.00000 -0.00002 -0.00044 -0.00046 -3.10897 D30 1.11786 0.00000 0.00003 -0.00054 -0.00052 1.11735 Item Value Threshold Converged? Maximum Force 0.000084 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.000991 0.001800 YES RMS Displacement 0.000264 0.001200 YES Predicted change in Energy=-2.178609D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.424 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5255 -DE/DX = -0.0001 ! ! R3 R(1,13) 1.1028 -DE/DX = 0.0 ! ! R4 R(1,14) 1.095 -DE/DX = 0.0 ! ! R5 R(2,3) 1.424 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5255 -DE/DX = -0.0001 ! ! R7 R(3,11) 1.1028 -DE/DX = 0.0 ! ! R8 R(3,12) 1.095 -DE/DX = 0.0 ! ! R9 R(4,5) 1.424 -DE/DX = 0.0 ! ! R10 R(4,9) 1.1028 -DE/DX = 0.0 ! ! R11 R(4,10) 1.095 -DE/DX = 0.0 ! ! R12 R(5,6) 1.424 -DE/DX = 0.0 ! ! R13 R(6,7) 1.095 -DE/DX = 0.0 ! ! R14 R(6,8) 1.1028 -DE/DX = 0.0 ! ! A1 A(2,1,6) 110.583 -DE/DX = 0.0 ! ! A2 A(2,1,13) 110.0742 -DE/DX = 0.0 ! ! A3 A(2,1,14) 106.6543 -DE/DX = 0.0 ! ! A4 A(6,1,13) 109.4931 -DE/DX = 0.0 ! ! A5 A(6,1,14) 111.2051 -DE/DX = 0.0 ! ! A6 A(13,1,14) 108.7812 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.7328 -DE/DX = 0.0 ! ! A8 A(2,3,4) 110.583 -DE/DX = 0.0 ! ! A9 A(2,3,11) 110.0742 -DE/DX = 0.0 ! ! A10 A(2,3,12) 106.6543 -DE/DX = 0.0 ! ! A11 A(4,3,11) 109.4931 -DE/DX = 0.0 ! ! A12 A(4,3,12) 111.2051 -DE/DX = 0.0 ! ! A13 A(11,3,12) 108.7812 -DE/DX = 0.0 ! ! A14 A(3,4,5) 110.583 -DE/DX = 0.0 ! ! A15 A(3,4,9) 109.4931 -DE/DX = 0.0 ! ! A16 A(3,4,10) 111.2051 -DE/DX = 0.0 ! ! A17 A(5,4,9) 110.0742 -DE/DX = 0.0 ! ! A18 A(5,4,10) 106.6543 -DE/DX = 0.0 ! ! A19 A(9,4,10) 108.7812 -DE/DX = 0.0 ! ! A20 A(4,5,6) 110.7328 -DE/DX = 0.0 ! ! A21 A(1,6,5) 110.583 -DE/DX = 0.0 ! ! A22 A(1,6,7) 111.2051 -DE/DX = 0.0 ! ! A23 A(1,6,8) 109.4931 -DE/DX = 0.0 ! ! A24 A(5,6,7) 106.6543 -DE/DX = 0.0 ! ! A25 A(5,6,8) 110.0742 -DE/DX = 0.0 ! ! A26 A(7,6,8) 108.7812 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -57.0649 -DE/DX = 0.0 ! ! D2 D(13,1,2,3) 64.0488 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) -178.1045 -DE/DX = 0.0 ! ! D4 D(2,1,6,5) 56.9779 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) 175.2769 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) -64.4798 -DE/DX = 0.0 ! ! D7 D(13,1,6,5) -64.4798 -DE/DX = 0.0 ! ! D8 D(13,1,6,7) 53.8192 -DE/DX = 0.0 ! ! D9 D(13,1,6,8) 174.0625 -DE/DX = 0.0 ! ! D10 D(14,1,6,5) 175.2769 -DE/DX = 0.0 ! ! D11 D(14,1,6,7) -66.4241 -DE/DX = 0.0 ! ! D12 D(14,1,6,8) 53.8192 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 57.0649 -DE/DX = 0.0 ! ! D14 D(1,2,3,11) -64.0488 -DE/DX = 0.0 ! ! D15 D(1,2,3,12) 178.1045 -DE/DX = 0.0 ! ! D16 D(2,3,4,5) -56.9779 -DE/DX = 0.0 ! ! D17 D(2,3,4,9) 64.4798 -DE/DX = 0.0 ! ! D18 D(2,3,4,10) -175.2769 -DE/DX = 0.0 ! ! D19 D(11,3,4,5) 64.4798 -DE/DX = 0.0 ! ! D20 D(11,3,4,9) -174.0625 -DE/DX = 0.0 ! ! D21 D(11,3,4,10) -53.8192 -DE/DX = 0.0 ! ! D22 D(12,3,4,5) -175.2769 -DE/DX = 0.0 ! ! D23 D(12,3,4,9) -53.8192 -DE/DX = 0.0 ! ! D24 D(12,3,4,10) 66.4241 -DE/DX = 0.0 ! ! D25 D(3,4,5,6) 57.0649 -DE/DX = 0.0 ! ! D26 D(9,4,5,6) -64.0488 -DE/DX = 0.0 ! ! D27 D(10,4,5,6) 178.1045 -DE/DX = 0.0 ! ! D28 D(4,5,6,1) -57.0649 -DE/DX = 0.0 ! ! D29 D(4,5,6,7) -178.1045 -DE/DX = 0.0 ! ! D30 D(4,5,6,8) 64.0488 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.047470 -0.007281 0.065707 2 8 0 0.045017 0.017114 1.489481 3 6 0 1.375506 -0.007281 1.996372 4 6 0 2.182426 1.162356 1.441320 5 8 0 2.184880 1.137961 0.017545 6 6 0 0.854391 1.162356 -0.489345 7 1 0 0.933058 1.107045 -1.580073 8 1 0 0.362701 2.111037 -0.216480 9 1 0 1.751765 2.111037 1.802907 10 1 0 3.229152 1.107045 1.757929 11 1 0 1.867196 -0.955962 1.723506 12 1 0 1.296838 0.048030 3.087099 13 1 0 0.478131 -0.955962 -0.295881 14 1 0 -0.999255 0.048030 -0.250903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.423985 0.000000 3 C 2.343319 1.423985 0.000000 4 C 2.796140 2.425370 1.525534 0.000000 5 O 2.425370 2.828764 2.425370 1.423985 0.000000 6 C 1.525534 2.425370 2.796140 2.343319 1.423985 7 H 2.175909 3.376200 3.772060 3.269983 2.029876 8 H 2.160155 2.719511 3.226415 2.638124 2.078938 9 H 3.226415 2.719511 2.160155 1.102819 2.078938 10 H 3.772060 3.376200 2.175909 1.094959 2.029876 11 H 2.638124 2.078938 1.102819 2.160155 2.719511 12 H 3.269983 2.029876 1.094959 2.175909 3.376200 13 H 1.102819 2.078938 2.638124 3.226415 2.719511 14 H 1.094959 2.029876 3.269983 3.772060 3.376200 6 7 8 9 10 6 C 0.000000 7 H 1.094959 0.000000 8 H 1.102819 1.786811 0.000000 9 H 2.638124 3.622545 2.451005 0.000000 10 H 3.269983 4.051457 3.622545 1.786811 0.000000 11 H 3.226415 4.005277 3.928554 3.070197 2.472267 12 H 3.772060 4.799619 4.005277 2.472267 2.573333 13 H 2.160155 2.472267 3.070197 3.928554 4.005277 14 H 2.175909 2.573333 2.472267 4.005277 4.799619 11 12 13 14 11 H 0.000000 12 H 1.786811 0.000000 13 H 2.451005 3.622545 0.000000 14 H 3.622545 4.051457 1.786811 0.000000 Stoichiometry C4H8O2 Framework group C2H[SGH(O2),X(C4H8)] Deg. of freedom 10 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.228395 0.727770 -1.171659 2 8 0 0.228395 1.395820 0.000000 3 6 0 -0.228395 0.727770 1.171659 4 6 0 0.228395 -0.727770 1.171659 5 8 0 -0.228395 -1.395820 0.000000 6 6 0 0.228395 -0.727770 -1.171659 7 1 0 -0.186503 -1.273078 -2.025728 8 1 0 1.329164 -0.768018 -1.225502 9 1 0 1.329164 -0.768018 1.225502 10 1 0 -0.186503 -1.273078 2.025728 11 1 0 -1.329164 0.768018 1.225502 12 1 0 0.186503 1.273078 2.025728 13 1 0 -1.329164 0.768018 -1.225502 14 1 0 0.186503 1.273078 -2.025728 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0580681 4.6752937 2.7293875 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (BU) (AU) (AG) (BG) (BU) (AG) (BU) (AU) (AG) (BG) (BU) (AG) (BG) (AU) (BU) (AG) (AU) (BG) (AU) (BU) (AG) (BU) (AG) Virtual (AG) (BU) (AG) (AU) (BU) (BG) (AU) (AG) (BG) (BU) (BG) (AU) (BU) (BG) (AU) (BG) (AG) (BU) (AU) (BU) (AG) (BU) (BG) (AG) (AG) (AU) (BG) (AU) (BU) (AG) (BG) (BU) (AG) (BU) (BG) (AU) (AG) (BG) (AG) (BU) (BU) (AU) (BU) (AG) (AU) (AU) (BU) (BG) (AG) (AG) (BU) (BG) (AU) (AG) (AU) (BG) (BG) (BU) (AG) (BU) (AG) (AU) (AU) (BG) (BU) (BG) (AG) (AU) (BU) (AG) (BU) (AG) (BG) (BU) (BG) (AU) (BU) (AG) (AU) (AG) (BU) (BG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -19.14971 -19.14971 -10.23180 -10.23179 -10.23157 Alpha occ. eigenvalues -- -10.23156 -1.05134 -1.01377 -0.77808 -0.69356 Alpha occ. eigenvalues -- -0.66226 -0.57735 -0.50405 -0.47701 -0.47689 Alpha occ. eigenvalues -- -0.47488 -0.44326 -0.39865 -0.36965 -0.36329 Alpha occ. eigenvalues -- -0.36104 -0.29966 -0.28014 -0.23556 Alpha virt. eigenvalues -- 0.09590 0.11152 0.11484 0.12987 0.14620 Alpha virt. eigenvalues -- 0.16387 0.16886 0.17095 0.18140 0.18864 Alpha virt. eigenvalues -- 0.24178 0.24444 0.25647 0.26631 0.51642 Alpha virt. eigenvalues -- 0.53583 0.54062 0.54510 0.57518 0.57560 Alpha virt. eigenvalues -- 0.57859 0.61445 0.64172 0.67560 0.80076 Alpha virt. eigenvalues -- 0.80634 0.81069 0.83111 0.83957 0.85428 Alpha virt. eigenvalues -- 0.86333 0.90931 0.92507 0.93527 0.94131 Alpha virt. eigenvalues -- 0.97127 1.05344 1.13498 1.17178 1.17774 Alpha virt. eigenvalues -- 1.25912 1.37368 1.41136 1.41807 1.41904 Alpha virt. eigenvalues -- 1.48039 1.56442 1.62005 1.65052 1.71421 Alpha virt. eigenvalues -- 1.75960 1.81335 1.84020 1.91274 1.99299 Alpha virt. eigenvalues -- 2.00804 2.02863 2.07059 2.07986 2.11111 Alpha virt. eigenvalues -- 2.13715 2.14131 2.19369 2.28191 2.39284 Alpha virt. eigenvalues -- 2.41570 2.43011 2.46327 2.46388 2.57081 Alpha virt. eigenvalues -- 2.68868 2.70822 2.72872 2.78484 2.93426 Alpha virt. eigenvalues -- 2.93503 3.84494 4.00688 4.18517 4.30625 Alpha virt. eigenvalues -- 4.46155 4.49232 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.909621 0.259004 -0.033798 -0.019753 -0.044365 0.348623 2 O 0.259004 8.191500 0.259004 -0.044365 -0.003827 -0.044365 3 C -0.033798 0.259004 4.909621 0.348623 -0.044365 -0.019753 4 C -0.019753 -0.044365 0.348623 4.909621 0.259004 -0.033798 5 O -0.044365 -0.003827 -0.044365 0.259004 8.191500 0.259004 6 C 0.348623 -0.044365 -0.019753 -0.033798 0.259004 4.909621 7 H -0.031804 0.003084 -0.000048 0.006056 -0.035758 0.361564 8 H -0.049977 0.000523 -0.000947 -0.008785 -0.042446 0.346809 9 H -0.000947 0.000523 -0.049977 0.346809 -0.042446 -0.008785 10 H -0.000048 0.003084 -0.031804 0.361564 -0.035758 0.006056 11 H -0.008785 -0.042446 0.346809 -0.049977 0.000523 -0.000947 12 H 0.006056 -0.035758 0.361564 -0.031804 0.003084 -0.000048 13 H 0.346809 -0.042446 -0.008785 -0.000947 0.000523 -0.049977 14 H 0.361564 -0.035758 0.006056 -0.000048 0.003084 -0.031804 7 8 9 10 11 12 1 C -0.031804 -0.049977 -0.000947 -0.000048 -0.008785 0.006056 2 O 0.003084 0.000523 0.000523 0.003084 -0.042446 -0.035758 3 C -0.000048 -0.000947 -0.049977 -0.031804 0.346809 0.361564 4 C 0.006056 -0.008785 0.346809 0.361564 -0.049977 -0.031804 5 O -0.035758 -0.042446 -0.042446 -0.035758 0.000523 0.003084 6 C 0.361564 0.346809 -0.008785 0.006056 -0.000947 -0.000048 7 H 0.586965 -0.036595 -0.000120 -0.000109 0.000076 0.000021 8 H -0.036595 0.640518 0.014498 -0.000120 0.000509 0.000076 9 H -0.000120 0.014498 0.640518 -0.036595 0.007064 -0.001205 10 H -0.000109 -0.000120 -0.036595 0.586965 -0.001205 0.001875 11 H 0.000076 0.000509 0.007064 -0.001205 0.640518 -0.036595 12 H 0.000021 0.000076 -0.001205 0.001875 -0.036595 0.586965 13 H -0.001205 0.007064 0.000509 0.000076 0.014498 -0.000120 14 H 0.001875 -0.001205 0.000076 0.000021 -0.000120 -0.000109 13 14 1 C 0.346809 0.361564 2 O -0.042446 -0.035758 3 C -0.008785 0.006056 4 C -0.000947 -0.000048 5 O 0.000523 0.003084 6 C -0.049977 -0.031804 7 H -0.001205 0.001875 8 H 0.007064 -0.001205 9 H 0.000509 0.000076 10 H 0.000076 0.000021 11 H 0.014498 -0.000120 12 H -0.000120 -0.000109 13 H 0.640518 -0.036595 14 H -0.036595 0.586965 Mulliken charges: 1 1 C -0.042200 2 O -0.467756 3 C -0.042200 4 C -0.042200 5 O -0.467756 6 C -0.042200 7 H 0.145998 8 H 0.130079 9 H 0.130079 10 H 0.145998 11 H 0.130079 12 H 0.145998 13 H 0.130079 14 H 0.145998 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.233878 2 O -0.467756 3 C 0.233878 4 C 0.233878 5 O -0.467756 6 C 0.233878 Electronic spatial extent (au): = 500.4177 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.5206 YY= -42.0862 ZZ= -30.6340 XY= -1.7632 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1070 YY= -5.6726 ZZ= 5.7796 XY= -1.7632 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -75.5775 YYYY= -281.7656 ZZZZ= -282.5446 XXXY= 5.5556 XXXZ= 0.0000 YYYX= 5.6663 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -57.8532 XXZZ= -61.8800 YYZZ= -83.2542 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 5.5036 N-N= 2.637300100611D+02 E-N=-1.245979719675D+03 KE= 3.049306746162D+02 Symmetry AG KE= 1.116432106442D+02 Symmetry BG KE= 4.065839788302D+01 Symmetry AU KE= 4.336604944726D+01 Symmetry BU KE= 1.092630166417D+02 B after Tr= -0.003002 0.003112 0.002065 Rot= 0.999999 0.000947 0.000000 0.001377 Ang= 0.19 deg. Final structure in terms of initial Z-matrix: C O,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 O,4,B4,3,A3,2,D2,0 C,1,B5,2,A4,3,D3,0 H,6,B6,1,A5,2,D4,0 H,6,B7,1,A6,2,D5,0 H,4,B8,3,A7,2,D6,0 H,4,B9,3,A8,2,D7,0 H,3,B10,2,A9,1,D8,0 H,3,B11,2,A10,1,D9,0 H,1,B12,2,A11,3,D10,0 H,1,B13,2,A12,3,D11,0 Variables: B1=1.4239852 B2=1.4239852 B3=1.5255338 B4=1.4239852 B5=1.5255338 B6=1.094959 B7=1.10281924 B8=1.10281924 B9=1.094959 B10=1.10281924 B11=1.094959 B12=1.10281924 B13=1.094959 A1=110.73278223 A2=110.58299431 A3=110.58299431 A4=110.58299431 A5=111.20511647 A6=109.49314209 A7=109.49314209 A8=111.20511647 A9=110.07420617 A10=106.65433289 A11=110.07420617 A12=106.65433289 D1=57.06490128 D2=-56.97786725 D3=-57.06490128 D4=175.27688159 D5=-64.47983446 D6=64.47983446 D7=-175.27688159 D8=-64.0488462 D9=178.10447728 D10=64.0488462 D11=-178.10447728 1\1\GINC-COMPUTE-0-6\FOpt\RB3LYP\6-31G(d)\C4H8O2\BESSELMAN\30-Jun-2019 \0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C4H8O2 1,4-dioxane\\ 0,1\C,0.0490588848,-0.0089274019,0.0646143089\O,0.0466055448,0.0154674 167,1.4883884198\C,1.3770945284,-0.0089274044,1.9952787455\C,2.1840150 227,1.1607092753,1.4402267362\O,2.1864683627,1.1363144567,0.0164526252 \C,0.8559793791,1.1607092778,-0.4904377005\H,0.9346470825,1.1053983996 ,-1.5811655847\H,0.3642891661,2.1093902698,-0.2175725713\H,1.753353900 4,2.1093902672,1.8018144049\H,3.2307404609,1.1053983953,1.7568365618\H ,1.8687847414,-0.9576083964,1.7224136163\H,1.298426825,0.0463834738,3. 0860066298\H,0.4797200071,-0.9576083938,-0.2969733599\H,-0.9976665534, 0.0463834781,-0.2519955167\\Version=EM64L-G09RevD.01\State=1-AG\HF=-30 7.6582981\RMSD=5.902e-09\RMSF=4.802e-05\Dipole=0.,0.,0.\Quadrupole=-1. 4740453,-0.0923302,1.5663755,-1.0964759,3.9696842,0.7542269\PG=C02H [S GH(O2),X(C4H8)]\\@ LIFE CAN ONLY BE UNDERSTOOD BACKWARD, BUT MUST BE LIVED FORWARD. -- KIRKEGAARD Job cpu time: 0 days 0 hours 0 minutes 36.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Jun 30 09:43:28 2019. 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=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=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=2,18=1,28=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-13362/388573/Gau-23086.chk" ------------------ C4H8O2 1,4-dioxane ------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.047470247,-0.0072806737,0.0657070784 O,0,0.045016907,0.0171141449,1.4894811893 C,0,1.3755058906,-0.0072806762,1.996371515 C,0,2.1824263848,1.1623560035,1.4413195057 O,0,2.1848797248,1.1379611848,0.0175453947 C,0,0.8543907412,1.162356006,-0.489344931 H,0,0.9330584447,1.1070451277,-1.5800728152 H,0,0.3627005283,2.111036998,-0.2164798018 H,0,1.7517652626,2.1110369954,1.8029071745 H,0,3.2291518231,1.1070451234,1.7579293313 H,0,1.8671961035,-0.9559616682,1.7235063858 H,0,1.2968381872,0.048030202,3.0870993993 H,0,0.4781313693,-0.9559616656,-0.2958805904 H,0,-0.9992551913,0.0480302063,-0.2509027472 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.424 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5255 calculate D2E/DX2 analytically ! ! R3 R(1,13) 1.1028 calculate D2E/DX2 analytically ! ! R4 R(1,14) 1.095 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.424 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5255 calculate D2E/DX2 analytically ! ! R7 R(3,11) 1.1028 calculate D2E/DX2 analytically ! ! R8 R(3,12) 1.095 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.424 calculate D2E/DX2 analytically ! ! R10 R(4,9) 1.1028 calculate D2E/DX2 analytically ! ! R11 R(4,10) 1.095 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.424 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.095 calculate D2E/DX2 analytically ! ! R14 R(6,8) 1.1028 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 110.583 calculate D2E/DX2 analytically ! ! A2 A(2,1,13) 110.0742 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 106.6543 calculate D2E/DX2 analytically ! ! A4 A(6,1,13) 109.4931 calculate D2E/DX2 analytically ! ! A5 A(6,1,14) 111.2051 calculate D2E/DX2 analytically ! ! A6 A(13,1,14) 108.7812 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 110.7328 calculate D2E/DX2 analytically ! ! A8 A(2,3,4) 110.583 calculate D2E/DX2 analytically ! ! A9 A(2,3,11) 110.0742 calculate D2E/DX2 analytically ! ! A10 A(2,3,12) 106.6543 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 109.4931 calculate D2E/DX2 analytically ! ! A12 A(4,3,12) 111.2051 calculate D2E/DX2 analytically ! ! A13 A(11,3,12) 108.7812 calculate D2E/DX2 analytically ! ! A14 A(3,4,5) 110.583 calculate D2E/DX2 analytically ! ! A15 A(3,4,9) 109.4931 calculate D2E/DX2 analytically ! ! A16 A(3,4,10) 111.2051 calculate D2E/DX2 analytically ! ! A17 A(5,4,9) 110.0742 calculate D2E/DX2 analytically ! ! A18 A(5,4,10) 106.6543 calculate D2E/DX2 analytically ! ! A19 A(9,4,10) 108.7812 calculate D2E/DX2 analytically ! ! A20 A(4,5,6) 110.7328 calculate D2E/DX2 analytically ! ! A21 A(1,6,5) 110.583 calculate D2E/DX2 analytically ! ! A22 A(1,6,7) 111.2051 calculate D2E/DX2 analytically ! ! A23 A(1,6,8) 109.4931 calculate D2E/DX2 analytically ! ! A24 A(5,6,7) 106.6543 calculate D2E/DX2 analytically ! ! A25 A(5,6,8) 110.0742 calculate D2E/DX2 analytically ! ! A26 A(7,6,8) 108.7812 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -57.0649 calculate D2E/DX2 analytically ! ! D2 D(13,1,2,3) 64.0488 calculate D2E/DX2 analytically ! ! D3 D(14,1,2,3) -178.1045 calculate D2E/DX2 analytically ! ! D4 D(2,1,6,5) 56.9779 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,7) 175.2769 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,8) -64.4798 calculate D2E/DX2 analytically ! ! D7 D(13,1,6,5) -64.4798 calculate D2E/DX2 analytically ! ! D8 D(13,1,6,7) 53.8192 calculate D2E/DX2 analytically ! ! D9 D(13,1,6,8) 174.0625 calculate D2E/DX2 analytically ! ! D10 D(14,1,6,5) 175.2769 calculate D2E/DX2 analytically ! ! D11 D(14,1,6,7) -66.4241 calculate D2E/DX2 analytically ! ! D12 D(14,1,6,8) 53.8192 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,4) 57.0649 calculate D2E/DX2 analytically ! ! D14 D(1,2,3,11) -64.0488 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,12) 178.1045 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,5) -56.9779 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,9) 64.4798 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,10) -175.2769 calculate D2E/DX2 analytically ! ! D19 D(11,3,4,5) 64.4798 calculate D2E/DX2 analytically ! ! D20 D(11,3,4,9) -174.0625 calculate D2E/DX2 analytically ! ! D21 D(11,3,4,10) -53.8192 calculate D2E/DX2 analytically ! ! D22 D(12,3,4,5) -175.2769 calculate D2E/DX2 analytically ! ! D23 D(12,3,4,9) -53.8192 calculate D2E/DX2 analytically ! ! D24 D(12,3,4,10) 66.4241 calculate D2E/DX2 analytically ! ! D25 D(3,4,5,6) 57.0649 calculate D2E/DX2 analytically ! ! D26 D(9,4,5,6) -64.0488 calculate D2E/DX2 analytically ! ! D27 D(10,4,5,6) 178.1045 calculate D2E/DX2 analytically ! ! D28 D(4,5,6,1) -57.0649 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,7) -178.1045 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,8) 64.0488 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.047470 -0.007281 0.065707 2 8 0 0.045017 0.017114 1.489481 3 6 0 1.375506 -0.007281 1.996372 4 6 0 2.182426 1.162356 1.441320 5 8 0 2.184880 1.137961 0.017545 6 6 0 0.854391 1.162356 -0.489345 7 1 0 0.933058 1.107045 -1.580073 8 1 0 0.362701 2.111037 -0.216480 9 1 0 1.751765 2.111037 1.802907 10 1 0 3.229152 1.107045 1.757929 11 1 0 1.867196 -0.955962 1.723506 12 1 0 1.296838 0.048030 3.087099 13 1 0 0.478131 -0.955962 -0.295881 14 1 0 -0.999255 0.048030 -0.250903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.423985 0.000000 3 C 2.343319 1.423985 0.000000 4 C 2.796140 2.425370 1.525534 0.000000 5 O 2.425370 2.828764 2.425370 1.423985 0.000000 6 C 1.525534 2.425370 2.796140 2.343319 1.423985 7 H 2.175909 3.376200 3.772060 3.269983 2.029876 8 H 2.160155 2.719511 3.226415 2.638124 2.078938 9 H 3.226415 2.719511 2.160155 1.102819 2.078938 10 H 3.772060 3.376200 2.175909 1.094959 2.029876 11 H 2.638124 2.078938 1.102819 2.160155 2.719511 12 H 3.269983 2.029876 1.094959 2.175909 3.376200 13 H 1.102819 2.078938 2.638124 3.226415 2.719511 14 H 1.094959 2.029876 3.269983 3.772060 3.376200 6 7 8 9 10 6 C 0.000000 7 H 1.094959 0.000000 8 H 1.102819 1.786811 0.000000 9 H 2.638124 3.622545 2.451005 0.000000 10 H 3.269983 4.051457 3.622545 1.786811 0.000000 11 H 3.226415 4.005277 3.928554 3.070197 2.472267 12 H 3.772060 4.799619 4.005277 2.472267 2.573333 13 H 2.160155 2.472267 3.070197 3.928554 4.005277 14 H 2.175909 2.573333 2.472267 4.005277 4.799619 11 12 13 14 11 H 0.000000 12 H 1.786811 0.000000 13 H 2.451005 3.622545 0.000000 14 H 3.622545 4.051457 1.786811 0.000000 Stoichiometry C4H8O2 Framework group C2H[SGH(O2),X(C4H8)] Deg. of freedom 10 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.228395 0.727770 -1.171659 2 8 0 0.228395 1.395820 0.000000 3 6 0 -0.228395 0.727770 1.171659 4 6 0 0.228395 -0.727770 1.171659 5 8 0 -0.228395 -1.395820 0.000000 6 6 0 0.228395 -0.727770 -1.171659 7 1 0 -0.186503 -1.273078 -2.025728 8 1 0 1.329164 -0.768018 -1.225502 9 1 0 1.329164 -0.768018 1.225502 10 1 0 -0.186503 -1.273078 2.025728 11 1 0 -1.329164 0.768018 1.225502 12 1 0 0.186503 1.273078 2.025728 13 1 0 -1.329164 0.768018 -1.225502 14 1 0 0.186503 1.273078 -2.025728 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0580681 4.6752937 2.7293875 Standard basis: 6-31G(d) (6D, 7F) There are 30 symmetry adapted cartesian basis functions of AG symmetry. There are 23 symmetry adapted cartesian basis functions of BG symmetry. There are 23 symmetry adapted cartesian basis functions of AU symmetry. There are 30 symmetry adapted cartesian basis functions of BU symmetry. There are 30 symmetry adapted basis functions of AG symmetry. There are 23 symmetry adapted basis functions of BG symmetry. There are 23 symmetry adapted basis functions of AU symmetry. There are 30 symmetry adapted basis functions of BU symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 263.7300100611 Hartrees. NAtoms= 14 NActive= 14 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.84D-03 NBF= 30 23 23 30 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 30 23 23 30 Initial guess from the checkpoint file: "/scratch/webmo-13362/388573/Gau-23086.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 (AG) (BU) (AU) (AG) (BG) (BU) (AG) (BU) (AU) (AG) (BG) (BU) (AG) (BG) (AU) (BU) (AG) (AU) (BG) (AU) (BU) (AG) (BU) (AG) Virtual (AG) (BU) (AG) (AU) (BU) (BG) (AU) (AG) (BG) (BU) (BG) (AU) (BU) (BG) (AU) (BG) (AG) (BU) (AU) (BU) (AG) (BU) (BG) (AG) (AG) (AU) (BG) (AU) (BU) (AG) (BG) (BU) (AG) (BU) (BG) (AU) (AG) (BG) (AG) (BU) (BU) (AU) (BU) (AG) (AU) (AU) (BU) (BG) (AG) (AG) (BU) (BG) (AU) (AG) (AU) (BG) (BG) (BU) (AG) (BU) (AG) (AU) (AU) (BG) (BU) (BG) (AG) (AU) (BU) (AG) (BU) (AG) (BG) (BU) (BG) (AU) (BU) (AG) (AU) (AG) (BU) (BG) Keep R1 ints in memory in symmetry-blocked form, NReq=20176382. 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) = -307.658298097 A.U. after 1 cycles NFock= 1 Conv=0.89D-09 -V/T= 2.0089 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 106 NOA= 24 NOB= 24 NVA= 82 NVB= 82 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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=11111111111111 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=20126990. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 15. 15 vectors produced by pass 0 Test12= 1.31D-14 6.67D-09 XBig12= 3.10D+01 2.09D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 1.31D-14 6.67D-09 XBig12= 3.04D+00 4.75D-01. 15 vectors produced by pass 2 Test12= 1.31D-14 6.67D-09 XBig12= 1.77D-01 6.79D-02. 15 vectors produced by pass 3 Test12= 1.31D-14 6.67D-09 XBig12= 3.91D-03 1.15D-02. 15 vectors produced by pass 4 Test12= 1.31D-14 6.67D-09 XBig12= 3.36D-05 9.15D-04. 15 vectors produced by pass 5 Test12= 1.31D-14 6.67D-09 XBig12= 1.22D-07 4.44D-05. 10 vectors produced by pass 6 Test12= 1.31D-14 6.67D-09 XBig12= 2.65D-10 2.66D-06. 3 vectors produced by pass 7 Test12= 1.31D-14 6.67D-09 XBig12= 4.95D-13 1.36D-07. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 103 with 15 vectors. Isotropic polarizability for W= 0.000000 47.50 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 (AG) (BU) (AU) (AG) (BG) (BU) (AG) (BU) (AU) (AG) (BG) (BU) (AG) (BG) (AU) (BU) (AG) (AU) (BG) (AU) (BU) (AG) (BU) (AG) Virtual (AG) (BU) (AG) (AU) (BU) (BG) (AU) (AG) (BG) (BU) (BG) (AU) (BU) (BG) (AU) (BG) (AG) (BU) (AU) (BU) (AG) (BU) (BG) (AG) (AG) (AU) (BG) (AU) (BU) (AG) (BG) (BU) (AG) (BU) (BG) (AU) (AG) (BG) (AG) (BU) (BU) (AU) (BU) (AG) (AU) (AU) (BU) (BG) (AG) (AG) (BU) (BG) (AU) (AG) (AU) (BG) (BG) (BU) (AG) (BU) (AG) (AU) (AU) (BG) (BU) (BG) (AG) (AU) (BU) (AG) (BU) (AG) (BG) (BU) (BG) (AU) (BU) (AG) (AU) (AG) (BU) (BG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -19.14971 -19.14971 -10.23180 -10.23179 -10.23157 Alpha occ. eigenvalues -- -10.23156 -1.05134 -1.01377 -0.77808 -0.69356 Alpha occ. eigenvalues -- -0.66226 -0.57735 -0.50405 -0.47701 -0.47689 Alpha occ. eigenvalues -- -0.47488 -0.44326 -0.39865 -0.36965 -0.36329 Alpha occ. eigenvalues -- -0.36104 -0.29966 -0.28014 -0.23556 Alpha virt. eigenvalues -- 0.09590 0.11152 0.11484 0.12987 0.14620 Alpha virt. eigenvalues -- 0.16387 0.16886 0.17095 0.18140 0.18864 Alpha virt. eigenvalues -- 0.24178 0.24444 0.25647 0.26631 0.51642 Alpha virt. eigenvalues -- 0.53583 0.54062 0.54510 0.57518 0.57560 Alpha virt. eigenvalues -- 0.57859 0.61445 0.64172 0.67560 0.80076 Alpha virt. eigenvalues -- 0.80634 0.81069 0.83111 0.83957 0.85428 Alpha virt. eigenvalues -- 0.86333 0.90931 0.92507 0.93527 0.94131 Alpha virt. eigenvalues -- 0.97127 1.05344 1.13498 1.17178 1.17774 Alpha virt. eigenvalues -- 1.25912 1.37368 1.41136 1.41807 1.41904 Alpha virt. eigenvalues -- 1.48039 1.56442 1.62005 1.65052 1.71421 Alpha virt. eigenvalues -- 1.75960 1.81335 1.84020 1.91274 1.99299 Alpha virt. eigenvalues -- 2.00804 2.02863 2.07059 2.07986 2.11111 Alpha virt. eigenvalues -- 2.13715 2.14131 2.19369 2.28191 2.39284 Alpha virt. eigenvalues -- 2.41570 2.43011 2.46327 2.46388 2.57081 Alpha virt. eigenvalues -- 2.68868 2.70822 2.72872 2.78484 2.93426 Alpha virt. eigenvalues -- 2.93503 3.84494 4.00688 4.18517 4.30625 Alpha virt. eigenvalues -- 4.46155 4.49232 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.909621 0.259004 -0.033798 -0.019753 -0.044365 0.348623 2 O 0.259004 8.191500 0.259004 -0.044365 -0.003827 -0.044365 3 C -0.033798 0.259004 4.909621 0.348623 -0.044365 -0.019753 4 C -0.019753 -0.044365 0.348623 4.909621 0.259004 -0.033798 5 O -0.044365 -0.003827 -0.044365 0.259004 8.191500 0.259004 6 C 0.348623 -0.044365 -0.019753 -0.033798 0.259004 4.909621 7 H -0.031804 0.003084 -0.000048 0.006056 -0.035758 0.361564 8 H -0.049977 0.000523 -0.000947 -0.008785 -0.042446 0.346809 9 H -0.000947 0.000523 -0.049977 0.346809 -0.042446 -0.008785 10 H -0.000048 0.003084 -0.031804 0.361564 -0.035758 0.006056 11 H -0.008785 -0.042446 0.346809 -0.049977 0.000523 -0.000947 12 H 0.006056 -0.035758 0.361564 -0.031804 0.003084 -0.000048 13 H 0.346809 -0.042446 -0.008785 -0.000947 0.000523 -0.049977 14 H 0.361564 -0.035758 0.006056 -0.000048 0.003084 -0.031804 7 8 9 10 11 12 1 C -0.031804 -0.049977 -0.000947 -0.000048 -0.008785 0.006056 2 O 0.003084 0.000523 0.000523 0.003084 -0.042446 -0.035758 3 C -0.000048 -0.000947 -0.049977 -0.031804 0.346809 0.361564 4 C 0.006056 -0.008785 0.346809 0.361564 -0.049977 -0.031804 5 O -0.035758 -0.042446 -0.042446 -0.035758 0.000523 0.003084 6 C 0.361564 0.346809 -0.008785 0.006056 -0.000947 -0.000048 7 H 0.586965 -0.036595 -0.000120 -0.000109 0.000076 0.000021 8 H -0.036595 0.640518 0.014498 -0.000120 0.000509 0.000076 9 H -0.000120 0.014498 0.640518 -0.036595 0.007064 -0.001205 10 H -0.000109 -0.000120 -0.036595 0.586965 -0.001205 0.001875 11 H 0.000076 0.000509 0.007064 -0.001205 0.640518 -0.036595 12 H 0.000021 0.000076 -0.001205 0.001875 -0.036595 0.586965 13 H -0.001205 0.007064 0.000509 0.000076 0.014498 -0.000120 14 H 0.001875 -0.001205 0.000076 0.000021 -0.000120 -0.000109 13 14 1 C 0.346809 0.361564 2 O -0.042446 -0.035758 3 C -0.008785 0.006056 4 C -0.000947 -0.000048 5 O 0.000523 0.003084 6 C -0.049977 -0.031804 7 H -0.001205 0.001875 8 H 0.007064 -0.001205 9 H 0.000509 0.000076 10 H 0.000076 0.000021 11 H 0.014498 -0.000120 12 H -0.000120 -0.000109 13 H 0.640518 -0.036595 14 H -0.036595 0.586965 Mulliken charges: 1 1 C -0.042200 2 O -0.467756 3 C -0.042200 4 C -0.042200 5 O -0.467756 6 C -0.042200 7 H 0.145998 8 H 0.130079 9 H 0.130079 10 H 0.145998 11 H 0.130079 12 H 0.145998 13 H 0.130079 14 H 0.145998 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.233878 2 O -0.467756 3 C 0.233878 4 C 0.233878 5 O -0.467756 6 C 0.233878 APT charges: 1 1 C 0.457290 2 O -0.689565 3 C 0.457290 4 C 0.457290 5 O -0.689565 6 C 0.457290 7 H -0.036157 8 H -0.076350 9 H -0.076350 10 H -0.036157 11 H -0.076350 12 H -0.036157 13 H -0.076350 14 H -0.036157 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.344783 2 O -0.689565 3 C 0.344783 4 C 0.344783 5 O -0.689565 6 C 0.344783 Electronic spatial extent (au): = 500.4177 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.5206 YY= -42.0862 ZZ= -30.6340 XY= -1.7632 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1070 YY= -5.6726 ZZ= 5.7796 XY= -1.7632 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -75.5775 YYYY= -281.7656 ZZZZ= -282.5446 XXXY= 5.5556 XXXZ= 0.0000 YYYX= 5.6663 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -57.8532 XXZZ= -61.8800 YYZZ= -83.2542 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 5.5036 N-N= 2.637300100611D+02 E-N=-1.245979719188D+03 KE= 3.049306744695D+02 Symmetry AG KE= 1.116432105896D+02 Symmetry BG KE= 4.065839785221D+01 Symmetry AU KE= 4.336604941169D+01 Symmetry BU KE= 1.092630166159D+02 Exact polarizability: 43.295 -0.994 43.228 0.000 0.000 55.975 Approx polarizability: 62.645 2.833 59.525 0.000 0.000 70.891 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 --- -0.0017 -0.0014 -0.0011 15.2147 23.3210 38.1186 Low frequencies --- 256.0815 273.1321 420.2366 Diagonal vibrational polarizability: 6.7114830 4.3516408 6.3253590 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 AU BU AG Frequencies -- 256.0815 273.1321 420.2364 Red. masses -- 1.7449 2.8934 2.0118 Frc consts -- 0.0674 0.1272 0.2093 IR Inten -- 1.1393 18.5423 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.04 -0.02 -0.10 0.03 0.06 0.07 0.03 -0.04 2 8 0.00 0.00 0.05 0.19 -0.06 0.00 -0.12 0.09 0.00 3 6 -0.11 -0.04 -0.02 -0.10 0.03 -0.06 0.07 0.03 0.04 4 6 0.11 0.04 -0.02 -0.10 0.03 0.06 -0.07 -0.03 0.04 5 8 0.00 0.00 0.05 0.19 -0.06 0.00 0.12 -0.09 0.00 6 6 -0.11 -0.04 -0.02 -0.10 0.03 -0.06 -0.07 -0.03 -0.04 7 1 -0.34 0.03 0.05 -0.28 0.04 0.02 -0.32 0.05 0.03 8 1 -0.13 -0.23 -0.21 -0.11 0.08 -0.34 -0.09 -0.17 -0.29 9 1 0.13 0.23 -0.21 -0.11 0.08 0.34 -0.09 -0.17 0.29 10 1 0.34 -0.03 0.05 -0.28 0.04 -0.02 -0.32 0.05 -0.03 11 1 -0.13 -0.23 -0.21 -0.11 0.08 -0.34 0.09 0.17 0.29 12 1 -0.34 0.03 0.05 -0.28 0.04 0.02 0.32 -0.05 -0.03 13 1 0.13 0.23 -0.21 -0.11 0.08 0.34 0.09 0.17 -0.29 14 1 0.34 -0.03 0.05 -0.28 0.04 -0.02 0.32 -0.05 0.03 4 5 6 AG BG BU Frequencies -- 442.4457 493.5502 616.9214 Red. masses -- 5.9836 2.6230 1.6521 Frc consts -- 0.6901 0.3765 0.3705 IR Inten -- 0.0000 0.0000 13.0868 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 0.19 0.05 -0.13 0.11 0.04 -0.05 0.05 2 8 0.05 0.33 0.00 0.00 0.00 0.08 -0.03 0.10 0.00 3 6 0.01 0.04 -0.19 -0.05 0.13 0.11 0.04 -0.05 -0.05 4 6 -0.01 -0.04 -0.19 -0.05 0.13 -0.11 0.04 -0.05 0.05 5 8 -0.05 -0.33 0.00 0.00 0.00 -0.08 -0.03 0.10 0.00 6 6 -0.01 -0.04 0.19 0.05 -0.13 -0.11 0.04 -0.05 -0.05 7 1 0.14 0.17 -0.01 -0.17 0.01 -0.10 -0.26 0.05 0.03 8 1 0.00 0.01 0.33 0.04 -0.33 -0.25 0.02 -0.33 -0.25 9 1 0.00 0.01 -0.33 -0.04 0.33 -0.25 0.02 -0.33 0.25 10 1 0.14 0.17 0.01 0.17 -0.01 -0.10 -0.26 0.05 -0.03 11 1 0.00 -0.01 -0.33 -0.04 0.33 0.25 0.02 -0.33 -0.25 12 1 -0.14 -0.17 0.01 0.17 -0.01 0.10 -0.26 0.05 0.03 13 1 0.00 -0.01 0.33 0.04 -0.33 0.25 0.02 -0.33 0.25 14 1 -0.14 -0.17 -0.01 -0.17 0.01 0.10 -0.26 0.05 -0.03 7 8 9 AG BG BU Frequencies -- 854.6919 875.6580 899.4321 Red. masses -- 3.7747 1.6195 3.2259 Frc consts -- 1.6246 0.7317 1.5376 IR Inten -- 0.0000 0.0000 65.0440 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.10 -0.18 0.06 0.08 -0.03 -0.07 -0.09 -0.10 2 8 0.07 0.13 0.00 0.00 0.00 -0.07 0.10 0.18 0.00 3 6 -0.05 0.10 0.18 -0.06 -0.08 -0.03 -0.07 -0.09 0.10 4 6 0.05 -0.10 0.18 -0.06 -0.08 0.03 -0.07 -0.09 -0.10 5 8 -0.07 -0.13 0.00 0.00 0.00 0.07 0.10 0.18 0.00 6 6 0.05 -0.10 -0.18 0.06 0.08 0.03 -0.07 -0.09 0.10 7 1 0.26 -0.31 -0.15 -0.29 0.19 0.14 0.04 -0.37 0.22 8 1 0.06 -0.02 0.02 0.03 -0.27 -0.16 -0.05 0.10 0.07 9 1 0.06 -0.02 -0.02 -0.03 0.27 -0.16 -0.05 0.10 -0.07 10 1 0.26 -0.31 0.15 0.29 -0.19 0.14 0.04 -0.37 -0.22 11 1 -0.06 0.02 -0.02 -0.03 0.27 0.16 -0.05 0.10 0.07 12 1 -0.26 0.31 0.15 0.29 -0.19 -0.14 0.04 -0.37 0.22 13 1 -0.06 0.02 0.02 0.03 -0.27 0.16 -0.05 0.10 -0.07 14 1 -0.26 0.31 -0.15 -0.29 0.19 -0.14 0.04 -0.37 -0.22 10 11 12 AU AG BU Frequencies -- 900.3585 1028.4538 1075.0707 Red. masses -- 2.3763 2.4286 2.2503 Frc consts -- 1.1350 1.5135 1.5324 IR Inten -- 19.5343 0.0000 9.8970 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.13 0.07 -0.02 0.14 0.08 -0.01 -0.05 0.15 2 8 0.00 0.00 -0.10 -0.05 -0.07 0.00 -0.02 0.06 0.00 3 6 -0.04 0.13 0.07 -0.02 0.14 -0.08 -0.01 -0.05 -0.15 4 6 0.04 -0.13 0.07 0.02 -0.14 -0.08 -0.01 -0.05 0.15 5 8 0.00 0.00 -0.10 0.05 0.07 0.00 -0.02 0.06 0.00 6 6 -0.04 0.13 0.07 0.02 -0.14 0.08 -0.01 -0.05 -0.15 7 1 -0.17 0.42 -0.05 0.00 -0.35 0.22 0.26 -0.16 -0.21 8 1 -0.05 0.09 -0.07 0.03 -0.20 0.08 0.01 0.29 -0.03 9 1 0.05 -0.09 -0.07 0.03 -0.20 -0.08 0.01 0.29 0.03 10 1 0.17 -0.42 -0.05 0.00 -0.35 -0.22 0.26 -0.16 0.21 11 1 -0.05 0.09 -0.07 -0.03 0.20 -0.08 0.01 0.29 -0.03 12 1 -0.17 0.42 -0.05 0.00 0.35 -0.22 0.26 -0.16 -0.21 13 1 0.05 -0.09 -0.07 -0.03 0.20 0.08 0.01 0.29 0.03 14 1 0.17 -0.42 -0.05 0.00 0.35 0.22 0.26 -0.16 0.21 13 14 15 AU BG AU Frequencies -- 1123.8183 1150.0769 1156.0734 Red. masses -- 1.7386 6.9514 6.0852 Frc consts -- 1.2937 5.4172 4.7918 IR Inten -- 7.2628 0.0000 179.6263 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.01 0.00 0.05 0.06 0.26 0.02 -0.20 -0.17 2 8 0.00 0.00 -0.02 0.00 0.00 -0.30 0.00 0.00 0.27 3 6 -0.13 -0.01 0.00 -0.05 -0.06 0.26 -0.02 0.20 -0.17 4 6 0.13 0.01 0.00 -0.05 -0.06 -0.26 0.02 -0.20 -0.17 5 8 0.00 0.00 -0.02 0.00 0.00 0.30 0.00 0.00 0.27 6 6 -0.13 -0.01 0.00 0.05 0.06 -0.26 -0.02 0.20 -0.17 7 1 0.24 -0.03 -0.17 0.18 -0.10 -0.19 0.01 -0.03 -0.02 8 1 -0.10 0.09 0.35 0.05 0.22 0.05 -0.04 0.37 -0.09 9 1 0.10 -0.09 0.35 -0.05 -0.22 0.05 0.04 -0.37 -0.09 10 1 -0.24 0.03 -0.17 -0.18 0.10 -0.19 -0.01 0.03 -0.02 11 1 -0.10 0.09 0.35 -0.05 -0.22 -0.05 -0.04 0.37 -0.09 12 1 0.24 -0.03 -0.17 -0.18 0.10 0.19 0.01 -0.03 -0.02 13 1 0.10 -0.09 0.35 0.05 0.22 -0.05 0.04 -0.37 -0.09 14 1 -0.24 0.03 -0.17 0.18 -0.10 0.19 -0.01 0.03 -0.02 16 17 18 AG BG AU Frequencies -- 1160.2364 1251.8203 1295.8994 Red. masses -- 2.1435 1.0628 1.2093 Frc consts -- 1.7001 0.9812 1.1965 IR Inten -- 0.0000 0.0000 39.0013 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 -0.01 -0.02 -0.03 0.00 0.00 0.04 -0.02 0.02 2 8 -0.07 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 -0.06 3 6 0.15 -0.01 0.02 0.03 0.00 0.00 -0.04 0.02 0.02 4 6 -0.15 0.01 0.02 0.03 0.00 0.00 0.04 -0.02 0.02 5 8 0.07 0.01 0.00 0.00 0.00 0.01 0.00 0.00 -0.06 6 6 -0.15 0.01 -0.02 -0.03 0.00 0.00 -0.04 0.02 0.02 7 1 0.20 -0.19 -0.06 0.06 0.23 -0.20 -0.04 -0.33 0.26 8 1 -0.12 0.20 0.30 -0.04 -0.26 0.29 -0.03 0.23 -0.11 9 1 -0.12 0.20 -0.30 0.04 0.26 0.29 0.03 -0.23 -0.11 10 1 0.20 -0.19 0.06 -0.06 -0.23 -0.20 0.04 0.33 0.26 11 1 0.12 -0.20 -0.30 0.04 0.26 -0.29 -0.03 0.23 -0.11 12 1 -0.20 0.19 0.06 -0.06 -0.23 0.20 -0.04 -0.33 0.26 13 1 0.12 -0.20 0.30 -0.04 -0.26 -0.29 0.03 -0.23 -0.11 14 1 -0.20 0.19 -0.06 0.06 0.23 0.20 0.04 0.33 0.26 19 20 21 BU AG BG Frequencies -- 1332.0057 1342.7417 1377.4888 Red. masses -- 1.2474 1.1761 1.2114 Frc consts -- 1.3040 1.2493 1.3543 IR Inten -- 9.9562 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 -0.02 0.00 0.04 -0.01 0.01 -0.05 -0.03 2 8 -0.06 -0.03 0.00 -0.04 -0.04 0.00 0.00 0.00 -0.03 3 6 0.04 0.01 0.02 0.00 0.04 0.01 -0.01 0.05 -0.03 4 6 0.04 0.01 -0.02 0.00 -0.04 0.01 -0.01 0.05 0.03 5 8 -0.06 -0.03 0.00 0.04 0.04 0.00 0.00 0.00 0.03 6 6 0.04 0.01 0.02 0.00 -0.04 -0.01 0.01 -0.05 0.03 7 1 -0.08 -0.19 0.22 0.10 0.29 -0.28 -0.03 0.34 -0.19 8 1 0.04 0.26 -0.29 0.00 -0.24 0.15 0.02 0.26 -0.16 9 1 0.04 0.26 0.29 0.00 -0.24 -0.15 -0.02 -0.26 -0.16 10 1 -0.08 -0.19 -0.22 0.10 0.29 0.28 0.03 -0.34 -0.19 11 1 0.04 0.26 -0.29 0.00 0.24 -0.15 -0.02 -0.26 0.16 12 1 -0.08 -0.19 0.22 -0.10 -0.29 0.28 0.03 -0.34 0.19 13 1 0.04 0.26 0.29 0.00 0.24 0.15 0.02 0.26 0.16 14 1 -0.08 -0.19 -0.22 -0.10 -0.29 -0.28 -0.03 0.34 0.19 22 23 24 AU BU AG Frequencies -- 1412.6624 1434.3067 1445.7955 Red. masses -- 1.2879 1.3188 1.4034 Frc consts -- 1.5143 1.5985 1.7285 IR Inten -- 29.5241 7.5081 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.08 0.02 -0.01 0.07 0.05 0.01 0.09 0.02 2 8 0.00 0.00 0.02 0.00 -0.02 0.00 0.01 -0.02 0.00 3 6 -0.01 -0.08 0.02 -0.01 0.07 -0.05 0.01 0.09 -0.02 4 6 0.01 0.08 0.02 -0.01 0.07 0.05 -0.01 -0.09 -0.02 5 8 0.00 0.00 0.02 0.00 -0.02 0.00 -0.01 0.02 0.00 6 6 -0.01 -0.08 0.02 -0.01 0.07 -0.05 -0.01 -0.09 0.02 7 1 0.01 0.15 -0.14 0.09 -0.35 0.17 -0.05 0.16 -0.12 8 1 0.01 0.39 -0.21 -0.01 -0.27 0.09 0.01 0.42 -0.15 9 1 -0.01 -0.39 -0.21 -0.01 -0.27 -0.09 0.01 0.42 0.15 10 1 -0.01 -0.15 -0.14 0.09 -0.35 -0.17 -0.05 0.16 0.12 11 1 0.01 0.39 -0.21 -0.01 -0.27 0.09 -0.01 -0.42 0.15 12 1 0.01 0.15 -0.14 0.09 -0.35 0.17 0.05 -0.16 0.12 13 1 -0.01 -0.39 -0.21 -0.01 -0.27 -0.09 -0.01 -0.42 -0.15 14 1 -0.01 -0.15 -0.14 0.09 -0.35 -0.17 0.05 -0.16 -0.12 25 26 27 BG AU BU Frequencies -- 1508.3919 1510.5399 1518.3360 Red. masses -- 1.0826 1.0867 1.1121 Frc consts -- 1.4512 1.4609 1.5105 IR Inten -- 0.0000 0.0024 8.9923 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.02 0.02 -0.02 0.03 0.02 -0.01 0.04 2 8 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.00 3 6 -0.02 0.02 0.02 -0.02 0.02 0.03 0.02 -0.01 -0.04 4 6 -0.02 0.02 -0.02 0.02 -0.02 0.03 0.02 -0.01 0.04 5 8 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 6 6 0.02 -0.02 -0.02 -0.02 0.02 0.03 0.02 -0.01 -0.04 7 1 -0.33 0.04 0.12 0.33 -0.06 -0.10 -0.32 -0.01 0.13 8 1 0.03 0.18 0.30 -0.03 -0.16 -0.32 0.04 0.14 0.32 9 1 -0.03 -0.18 0.30 0.03 0.16 -0.32 0.04 0.14 -0.32 10 1 0.33 -0.04 0.12 -0.33 0.06 -0.10 -0.32 -0.01 -0.13 11 1 -0.03 -0.18 -0.30 -0.03 -0.16 -0.32 0.04 0.14 0.32 12 1 0.33 -0.04 -0.12 0.33 -0.06 -0.10 -0.32 -0.01 0.13 13 1 0.03 0.18 -0.30 0.03 0.16 -0.32 0.04 0.14 -0.32 14 1 -0.33 0.04 -0.12 -0.33 0.06 -0.10 -0.32 -0.01 -0.13 28 29 30 AG AU AG Frequencies -- 1524.2999 2988.0212 2995.5951 Red. masses -- 1.1069 1.0713 1.0723 Frc consts -- 1.5153 5.6353 5.6691 IR Inten -- 0.0000 46.6986 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 0.04 0.04 -0.01 0.00 0.04 -0.01 0.00 2 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.03 -0.01 -0.04 -0.04 0.01 0.00 0.04 -0.01 0.00 4 6 -0.03 0.01 -0.04 0.04 -0.01 0.00 -0.04 0.01 0.00 5 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.03 0.01 0.04 -0.04 0.01 0.00 -0.04 0.01 0.00 7 1 0.33 -0.06 -0.09 -0.04 -0.04 -0.07 -0.03 -0.04 -0.06 8 1 -0.04 -0.09 -0.34 0.49 -0.02 -0.01 0.49 -0.02 -0.02 9 1 -0.04 -0.09 0.34 -0.49 0.02 -0.01 0.49 -0.02 0.02 10 1 0.33 -0.06 0.09 0.04 0.04 -0.07 -0.03 -0.04 0.06 11 1 0.04 0.09 0.34 0.49 -0.02 -0.01 -0.49 0.02 0.02 12 1 -0.33 0.06 0.09 -0.04 -0.04 -0.07 0.03 0.04 0.06 13 1 0.04 0.09 -0.34 -0.49 0.02 -0.01 -0.49 0.02 -0.02 14 1 -0.33 0.06 -0.09 0.04 0.04 -0.07 0.03 0.04 -0.06 31 32 33 BG BU BG Frequencies -- 2998.5618 3004.6082 3106.1784 Red. masses -- 1.0676 1.0677 1.0974 Frc consts -- 5.6556 5.6792 6.2386 IR Inten -- 0.0000 176.8495 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 0.01 0.03 -0.01 0.01 -0.03 -0.02 0.03 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.03 0.01 0.01 0.03 -0.01 -0.01 0.03 0.02 0.03 4 6 -0.03 0.01 -0.01 0.03 -0.01 0.01 0.03 0.02 -0.03 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.03 -0.01 -0.01 0.03 -0.01 -0.01 -0.03 -0.02 -0.03 7 1 0.06 0.07 0.11 0.06 0.07 0.12 0.18 0.24 0.37 8 1 -0.48 0.02 0.01 -0.48 0.02 0.02 0.13 -0.01 -0.01 9 1 0.48 -0.02 0.01 -0.48 0.02 -0.02 -0.13 0.01 -0.01 10 1 -0.06 -0.07 0.11 0.06 0.07 -0.12 -0.18 -0.24 0.37 11 1 0.48 -0.02 -0.01 -0.48 0.02 0.02 -0.13 0.01 0.01 12 1 -0.06 -0.07 -0.11 0.06 0.07 0.12 -0.18 -0.24 -0.37 13 1 -0.48 0.02 -0.01 -0.48 0.02 -0.02 0.13 -0.01 0.01 14 1 0.06 0.07 -0.11 0.06 0.07 -0.12 0.18 0.24 -0.37 34 35 36 AU BU AG Frequencies -- 3106.1913 3107.2744 3108.3184 Red. masses -- 1.0912 1.0995 1.0927 Frc consts -- 6.2032 6.2549 6.2199 IR Inten -- 98.1728 62.1965 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.03 -0.03 -0.02 0.03 -0.02 -0.02 0.03 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.02 0.02 0.03 -0.03 -0.02 -0.03 -0.02 -0.02 -0.03 4 6 -0.02 -0.02 0.03 -0.03 -0.02 0.03 0.02 0.02 -0.03 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.02 0.02 0.03 -0.03 -0.02 -0.03 0.02 0.02 0.03 7 1 -0.19 -0.25 -0.38 0.19 0.24 0.37 -0.19 -0.25 -0.38 8 1 -0.08 0.01 0.00 0.14 -0.01 -0.01 -0.06 0.01 0.01 9 1 0.08 -0.01 0.00 0.14 -0.01 0.01 -0.06 0.01 -0.01 10 1 0.19 0.25 -0.38 0.19 0.24 -0.37 -0.19 -0.25 0.38 11 1 -0.08 0.01 0.00 0.14 -0.01 -0.01 0.06 -0.01 -0.01 12 1 -0.19 -0.25 -0.38 0.19 0.24 0.37 0.19 0.25 0.38 13 1 0.08 -0.01 0.00 0.14 -0.01 0.01 0.06 -0.01 0.01 14 1 0.19 0.25 -0.38 0.19 0.24 -0.37 0.19 0.25 -0.38 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 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 8 and mass 15.99491 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 88.05243 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 356.804449 386.016650 661.225720 X -0.011007 0.000000 0.999939 Y 0.999939 0.000000 0.011007 Z 0.000000 1.000000 0.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.24275 0.22438 0.13099 Rotational constants (GHZ): 5.05807 4.67529 2.72939 Zero-point vibrational energy 323561.6 (Joules/Mol) 77.33308 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 368.44 392.98 604.63 636.58 710.11 (Kelvin) 887.61 1229.71 1259.87 1294.08 1295.41 1479.71 1546.79 1616.92 1654.70 1663.33 1669.32 1801.09 1864.51 1916.46 1931.90 1981.90 2032.50 2063.64 2080.17 2170.24 2173.33 2184.54 2193.12 4299.09 4309.99 4314.26 4322.96 4469.09 4469.11 4470.67 4472.17 Zero-point correction= 0.123238 (Hartree/Particle) Thermal correction to Energy= 0.128409 Thermal correction to Enthalpy= 0.129353 Thermal correction to Gibbs Free Energy= 0.095513 Sum of electronic and zero-point Energies= -307.535060 Sum of electronic and thermal Energies= -307.529889 Sum of electronic and thermal Enthalpies= -307.528945 Sum of electronic and thermal Free Energies= -307.562785 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 80.578 19.488 71.222 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.339 Rotational 0.889 2.981 24.635 Vibrational 78.800 13.526 7.248 Vibration 1 0.666 1.753 1.688 Vibration 2 0.676 1.723 1.576 Vibration 3 0.783 1.426 0.891 Vibration 4 0.802 1.378 0.819 Vibration 5 0.849 1.264 0.674 Vibration 6 0.977 0.996 0.421 Q Log10(Q) Ln(Q) Total Bot 0.116738D-43 -43.932789 -101.158985 Total V=0 0.565825D+13 12.752682 29.364135 Vib (Bot) 0.665479D-56 -56.176866 -129.352014 Vib (Bot) 1 0.759929D+00 -0.119227 -0.274531 Vib (Bot) 2 0.706441D+00 -0.150924 -0.347516 Vib (Bot) 3 0.417759D+00 -0.379074 -0.872850 Vib (Bot) 4 0.389956D+00 -0.408985 -0.941723 Vib (Bot) 5 0.334903D+00 -0.475081 -1.093914 Vib (Bot) 6 0.237819D+00 -0.623754 -1.436246 Vib (V=0) 0.322556D+01 0.508605 1.171107 Vib (V=0) 1 0.140967D+01 0.149116 0.343353 Vib (V=0) 2 0.136548D+01 0.135286 0.311507 Vib (V=0) 3 0.115155D+01 0.061284 0.141113 Vib (V=0) 4 0.113409D+01 0.054646 0.125827 Vib (V=0) 5 0.110180D+01 0.042102 0.096943 Vib (V=0) 6 0.105368D+01 0.022707 0.052286 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.324764D+08 7.511567 17.296023 Rotational 0.540144D+05 4.732509 10.897006 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000107398 -0.000046246 -0.000042397 2 8 -0.000007970 0.000111990 0.000005482 3 6 0.000078002 -0.000046246 -0.000085133 4 6 -0.000107398 0.000046246 0.000042397 5 8 0.000007970 -0.000111990 -0.000005482 6 6 -0.000078002 0.000046246 0.000085133 7 1 -0.000011562 -0.000008081 0.000039084 8 1 0.000004430 0.000010644 -0.000023725 9 1 0.000023740 0.000010644 0.000004348 10 1 -0.000040634 -0.000008081 -0.000003180 11 1 -0.000004430 -0.000010644 0.000023725 12 1 0.000011562 0.000008081 -0.000039084 13 1 -0.000023740 -0.000010644 -0.000004348 14 1 0.000040634 0.000008081 0.000003180 ------------------------------------------------------------------- Cartesian Forces: Max 0.000111990 RMS 0.000048019 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000084191 RMS 0.000026859 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 --- 0.00612 0.00866 0.01370 0.03516 0.03821 Eigenvalues --- 0.04880 0.04933 0.04977 0.05770 0.06235 Eigenvalues --- 0.07725 0.08764 0.09497 0.10051 0.10594 Eigenvalues --- 0.10645 0.10709 0.11344 0.12644 0.19514 Eigenvalues --- 0.21174 0.24590 0.25779 0.27841 0.28577 Eigenvalues --- 0.29203 0.31001 0.31447 0.32593 0.32954 Eigenvalues --- 0.33728 0.33858 0.34597 0.35054 0.36090 Eigenvalues --- 0.37797 Angle between quadratic step and forces= 55.37 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00027006 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000006 ClnCor: largest displacement from symmetrization is 6.34D-12 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69094 -0.00002 0.00000 0.00002 0.00002 2.69096 R2 2.88284 -0.00008 0.00000 -0.00030 -0.00030 2.88254 R3 2.08403 0.00000 0.00000 -0.00003 -0.00003 2.08400 R4 2.06917 -0.00004 0.00000 -0.00009 -0.00009 2.06909 R5 2.69094 -0.00002 0.00000 0.00002 0.00002 2.69096 R6 2.88284 -0.00008 0.00000 -0.00030 -0.00030 2.88254 R7 2.08403 0.00000 0.00000 -0.00003 -0.00003 2.08400 R8 2.06917 -0.00004 0.00000 -0.00009 -0.00009 2.06909 R9 2.69094 -0.00002 0.00000 0.00002 0.00002 2.69096 R10 2.08403 0.00000 0.00000 -0.00003 -0.00003 2.08400 R11 2.06917 -0.00004 0.00000 -0.00009 -0.00009 2.06909 R12 2.69094 -0.00002 0.00000 0.00002 0.00002 2.69096 R13 2.06917 -0.00004 0.00000 -0.00009 -0.00009 2.06909 R14 2.08403 0.00000 0.00000 -0.00003 -0.00003 2.08400 A1 1.93004 -0.00002 0.00000 -0.00033 -0.00033 1.92971 A2 1.92116 0.00001 0.00000 0.00020 0.00020 1.92135 A3 1.86147 0.00001 0.00000 0.00000 0.00000 1.86147 A4 1.91102 0.00004 0.00000 0.00031 0.00031 1.91132 A5 1.94090 -0.00003 0.00000 -0.00009 -0.00009 1.94080 A6 1.89859 -0.00001 0.00000 -0.00009 -0.00009 1.89850 A7 1.93265 -0.00001 0.00000 -0.00027 -0.00027 1.93239 A8 1.93004 -0.00002 0.00000 -0.00033 -0.00033 1.92971 A9 1.92116 0.00001 0.00000 0.00020 0.00020 1.92135 A10 1.86147 0.00001 0.00000 0.00000 0.00000 1.86147 A11 1.91102 0.00004 0.00000 0.00031 0.00031 1.91132 A12 1.94090 -0.00003 0.00000 -0.00009 -0.00009 1.94080 A13 1.89859 -0.00001 0.00000 -0.00009 -0.00009 1.89850 A14 1.93004 -0.00002 0.00000 -0.00033 -0.00033 1.92971 A15 1.91102 0.00004 0.00000 0.00031 0.00031 1.91132 A16 1.94090 -0.00003 0.00000 -0.00009 -0.00009 1.94080 A17 1.92116 0.00001 0.00000 0.00020 0.00020 1.92135 A18 1.86147 0.00001 0.00000 0.00000 0.00000 1.86147 A19 1.89859 -0.00001 0.00000 -0.00009 -0.00009 1.89850 A20 1.93265 -0.00001 0.00000 -0.00027 -0.00027 1.93239 A21 1.93004 -0.00002 0.00000 -0.00033 -0.00033 1.92971 A22 1.94090 -0.00003 0.00000 -0.00009 -0.00009 1.94080 A23 1.91102 0.00004 0.00000 0.00031 0.00031 1.91132 A24 1.86147 0.00001 0.00000 0.00000 0.00000 1.86147 A25 1.92116 0.00001 0.00000 0.00020 0.00020 1.92135 A26 1.89859 -0.00001 0.00000 -0.00009 -0.00009 1.89850 D1 -0.99597 -0.00005 0.00000 -0.00083 -0.00083 -0.99680 D2 1.11786 0.00000 0.00000 -0.00053 -0.00053 1.11733 D3 -3.10851 0.00000 0.00000 -0.00053 -0.00053 -3.10904 D4 0.99445 0.00004 0.00000 0.00079 0.00079 0.99524 D5 3.05916 0.00001 0.00000 0.00052 0.00052 3.05968 D6 -1.12539 0.00001 0.00000 0.00056 0.00056 -1.12483 D7 -1.12539 0.00001 0.00000 0.00056 0.00056 -1.12483 D8 0.93932 -0.00001 0.00000 0.00029 0.00029 0.93961 D9 3.03796 -0.00002 0.00000 0.00032 0.00032 3.03829 D10 3.05916 0.00001 0.00000 0.00052 0.00052 3.05968 D11 -1.15932 -0.00001 0.00000 0.00025 0.00025 -1.15907 D12 0.93932 -0.00001 0.00000 0.00029 0.00029 0.93961 D13 0.99597 0.00005 0.00000 0.00083 0.00083 0.99680 D14 -1.11786 0.00000 0.00000 0.00053 0.00053 -1.11733 D15 3.10851 0.00000 0.00000 0.00053 0.00053 3.10904 D16 -0.99445 -0.00004 0.00000 -0.00079 -0.00079 -0.99524 D17 1.12539 -0.00001 0.00000 -0.00056 -0.00056 1.12483 D18 -3.05916 -0.00001 0.00000 -0.00052 -0.00052 -3.05968 D19 1.12539 -0.00001 0.00000 -0.00056 -0.00056 1.12483 D20 -3.03796 0.00002 0.00000 -0.00032 -0.00032 -3.03829 D21 -0.93932 0.00001 0.00000 -0.00029 -0.00029 -0.93961 D22 -3.05916 -0.00001 0.00000 -0.00052 -0.00052 -3.05968 D23 -0.93932 0.00001 0.00000 -0.00029 -0.00029 -0.93961 D24 1.15932 0.00001 0.00000 -0.00025 -0.00025 1.15907 D25 0.99597 0.00005 0.00000 0.00083 0.00083 0.99680 D26 -1.11786 0.00000 0.00000 0.00053 0.00053 -1.11733 D27 3.10851 0.00000 0.00000 0.00053 0.00053 3.10904 D28 -0.99597 -0.00005 0.00000 -0.00083 -0.00083 -0.99680 D29 -3.10851 0.00000 0.00000 -0.00053 -0.00053 -3.10904 D30 1.11786 0.00000 0.00000 -0.00053 -0.00053 1.11733 Item Value Threshold Converged? Maximum Force 0.000084 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.001032 0.001800 YES RMS Displacement 0.000270 0.001200 YES Predicted change in Energy=-2.086626D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.424 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5255 -DE/DX = -0.0001 ! ! R3 R(1,13) 1.1028 -DE/DX = 0.0 ! ! R4 R(1,14) 1.095 -DE/DX = 0.0 ! ! R5 R(2,3) 1.424 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5255 -DE/DX = -0.0001 ! ! R7 R(3,11) 1.1028 -DE/DX = 0.0 ! ! R8 R(3,12) 1.095 -DE/DX = 0.0 ! ! R9 R(4,5) 1.424 -DE/DX = 0.0 ! ! R10 R(4,9) 1.1028 -DE/DX = 0.0 ! ! R11 R(4,10) 1.095 -DE/DX = 0.0 ! ! R12 R(5,6) 1.424 -DE/DX = 0.0 ! ! R13 R(6,7) 1.095 -DE/DX = 0.0 ! ! R14 R(6,8) 1.1028 -DE/DX = 0.0 ! ! A1 A(2,1,6) 110.583 -DE/DX = 0.0 ! ! A2 A(2,1,13) 110.0742 -DE/DX = 0.0 ! ! A3 A(2,1,14) 106.6543 -DE/DX = 0.0 ! ! A4 A(6,1,13) 109.4931 -DE/DX = 0.0 ! ! A5 A(6,1,14) 111.2051 -DE/DX = 0.0 ! ! A6 A(13,1,14) 108.7812 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.7328 -DE/DX = 0.0 ! ! A8 A(2,3,4) 110.583 -DE/DX = 0.0 ! ! A9 A(2,3,11) 110.0742 -DE/DX = 0.0 ! ! A10 A(2,3,12) 106.6543 -DE/DX = 0.0 ! ! A11 A(4,3,11) 109.4931 -DE/DX = 0.0 ! ! A12 A(4,3,12) 111.2051 -DE/DX = 0.0 ! ! A13 A(11,3,12) 108.7812 -DE/DX = 0.0 ! ! A14 A(3,4,5) 110.583 -DE/DX = 0.0 ! ! A15 A(3,4,9) 109.4931 -DE/DX = 0.0 ! ! A16 A(3,4,10) 111.2051 -DE/DX = 0.0 ! ! A17 A(5,4,9) 110.0742 -DE/DX = 0.0 ! ! A18 A(5,4,10) 106.6543 -DE/DX = 0.0 ! ! A19 A(9,4,10) 108.7812 -DE/DX = 0.0 ! ! A20 A(4,5,6) 110.7328 -DE/DX = 0.0 ! ! A21 A(1,6,5) 110.583 -DE/DX = 0.0 ! ! A22 A(1,6,7) 111.2051 -DE/DX = 0.0 ! ! A23 A(1,6,8) 109.4931 -DE/DX = 0.0 ! ! A24 A(5,6,7) 106.6543 -DE/DX = 0.0 ! ! A25 A(5,6,8) 110.0742 -DE/DX = 0.0 ! ! A26 A(7,6,8) 108.7812 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -57.0649 -DE/DX = 0.0 ! ! D2 D(13,1,2,3) 64.0488 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) -178.1045 -DE/DX = 0.0 ! ! D4 D(2,1,6,5) 56.9779 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) 175.2769 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) -64.4798 -DE/DX = 0.0 ! ! D7 D(13,1,6,5) -64.4798 -DE/DX = 0.0 ! ! D8 D(13,1,6,7) 53.8192 -DE/DX = 0.0 ! ! D9 D(13,1,6,8) 174.0625 -DE/DX = 0.0 ! ! D10 D(14,1,6,5) 175.2769 -DE/DX = 0.0 ! ! D11 D(14,1,6,7) -66.4241 -DE/DX = 0.0 ! ! D12 D(14,1,6,8) 53.8192 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 57.0649 -DE/DX = 0.0 ! ! D14 D(1,2,3,11) -64.0488 -DE/DX = 0.0 ! ! D15 D(1,2,3,12) 178.1045 -DE/DX = 0.0 ! ! D16 D(2,3,4,5) -56.9779 -DE/DX = 0.0 ! ! D17 D(2,3,4,9) 64.4798 -DE/DX = 0.0 ! ! D18 D(2,3,4,10) -175.2769 -DE/DX = 0.0 ! ! D19 D(11,3,4,5) 64.4798 -DE/DX = 0.0 ! ! D20 D(11,3,4,9) -174.0625 -DE/DX = 0.0 ! ! D21 D(11,3,4,10) -53.8192 -DE/DX = 0.0 ! ! D22 D(12,3,4,5) -175.2769 -DE/DX = 0.0 ! ! D23 D(12,3,4,9) -53.8192 -DE/DX = 0.0 ! ! D24 D(12,3,4,10) 66.4241 -DE/DX = 0.0 ! ! D25 D(3,4,5,6) 57.0649 -DE/DX = 0.0 ! ! D26 D(9,4,5,6) -64.0488 -DE/DX = 0.0 ! ! D27 D(10,4,5,6) 178.1045 -DE/DX = 0.0 ! ! D28 D(4,5,6,1) -57.0649 -DE/DX = 0.0 ! ! D29 D(4,5,6,7) -178.1045 -DE/DX = 0.0 ! ! D30 D(4,5,6,8) 64.0488 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-6\Freq\RB3LYP\6-31G(d)\C4H8O2\BESSELMAN\30-Jun-2019 \0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Fr eq\\C4H8O2 1,4-dioxane\\0,1\C,0.047470247,-0.0072806737,0.0657070784\O ,0.045016907,0.0171141449,1.4894811893\C,1.3755058906,-0.0072806762,1. 996371515\C,2.1824263848,1.1623560035,1.4413195057\O,2.1848797248,1.13 79611848,0.0175453947\C,0.8543907412,1.162356006,-0.489344931\H,0.9330 584447,1.1070451277,-1.5800728152\H,0.3627005283,2.111036998,-0.216479 8018\H,1.7517652626,2.1110369954,1.8029071745\H,3.2291518231,1.1070451 234,1.7579293313\H,1.8671961035,-0.9559616682,1.7235063858\H,1.2968381 872,0.048030202,3.0870993993\H,0.4781313693,-0.9559616656,-0.295880590 4\H,-0.9992551913,0.0480302063,-0.2509027472\\Version=EM64L-G09RevD.01 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Job cpu time: 0 days 0 hours 1 minutes 7.2 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Jun 30 09:45:24 2019.