Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/324302/Gau-24110.inp" -scrdir="/scratch/webmo-13362/324302/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 24111. 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 26-Jan-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; ---------------- Ethyl propanoate ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 O 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 H 6 B6 5 A5 4 D4 0 H 6 B7 5 A6 4 D5 0 H 6 B8 5 A7 4 D6 0 H 5 B9 6 A8 7 D7 0 H 5 B10 6 A9 7 D8 0 O 3 B11 2 A10 1 D9 0 H 2 B12 1 A11 3 D10 0 H 2 B13 1 A12 3 D11 0 H 1 B14 2 A13 3 D12 0 H 1 B15 2 A14 3 D13 0 H 1 B16 2 A15 3 D14 0 Variables: B1 1.54 B2 1.54 B3 1.5 B4 1.5 B5 1.54 B6 1.09 B7 1.09 B8 1.09 B9 1.09 B10 1.09 B11 1.275 B12 1.09 B13 1.09 B14 1.09 B15 1.09 B16 1.09 A1 109.47122 A2 120. A3 120. A4 109.47122 A5 109.47122 A6 109.47122 A7 109.47122 A8 109.47122 A9 109.47122 A10 120. A11 109.47122 A12 109.47122 A13 109.47122 A14 109.47122 A15 109.47122 D1 180. D2 180. D3 -180. D4 -180. D5 -60. D6 60. D7 60. D8 -60. D9 0. D10 120. D11 -120. D12 180. D13 -60. D14 60. 12 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,15) 1.09 estimate D2E/DX2 ! ! R3 R(1,16) 1.09 estimate D2E/DX2 ! ! R4 R(1,17) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.54 estimate D2E/DX2 ! ! R6 R(2,13) 1.09 estimate D2E/DX2 ! ! R7 R(2,14) 1.09 estimate D2E/DX2 ! ! R8 R(3,4) 1.5 estimate D2E/DX2 ! ! R9 R(3,12) 1.275 estimate D2E/DX2 ! ! R10 R(4,5) 1.5 estimate D2E/DX2 ! ! R11 R(5,6) 1.54 estimate D2E/DX2 ! ! R12 R(5,10) 1.09 estimate D2E/DX2 ! ! R13 R(5,11) 1.09 estimate D2E/DX2 ! ! R14 R(6,7) 1.09 estimate D2E/DX2 ! ! R15 R(6,8) 1.09 estimate D2E/DX2 ! ! R16 R(6,9) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,15) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,16) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,17) 109.4712 estimate D2E/DX2 ! ! A4 A(15,1,16) 109.4712 estimate D2E/DX2 ! ! A5 A(15,1,17) 109.4712 estimate D2E/DX2 ! ! A6 A(16,1,17) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,13) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,14) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,13) 109.4712 estimate D2E/DX2 ! ! A11 A(3,2,14) 109.4712 estimate D2E/DX2 ! ! A12 A(13,2,14) 109.4712 estimate D2E/DX2 ! ! A13 A(2,3,4) 120.0 estimate D2E/DX2 ! ! A14 A(2,3,12) 120.0 estimate D2E/DX2 ! ! A15 A(4,3,12) 120.0 estimate D2E/DX2 ! ! A16 A(3,4,5) 120.0 estimate D2E/DX2 ! ! A17 A(4,5,6) 109.4712 estimate D2E/DX2 ! ! A18 A(4,5,10) 109.4712 estimate D2E/DX2 ! ! A19 A(4,5,11) 109.4712 estimate D2E/DX2 ! ! A20 A(6,5,10) 109.4712 estimate D2E/DX2 ! ! A21 A(6,5,11) 109.4712 estimate D2E/DX2 ! ! A22 A(10,5,11) 109.4712 estimate D2E/DX2 ! ! A23 A(5,6,7) 109.4712 estimate D2E/DX2 ! ! A24 A(5,6,8) 109.4712 estimate D2E/DX2 ! ! A25 A(5,6,9) 109.4712 estimate D2E/DX2 ! ! A26 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A27 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A28 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! D1 D(15,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(15,1,2,13) -60.0 estimate D2E/DX2 ! ! D3 D(15,1,2,14) 60.0 estimate D2E/DX2 ! ! D4 D(16,1,2,3) -60.0 estimate D2E/DX2 ! ! D5 D(16,1,2,13) 60.0 estimate D2E/DX2 ! ! D6 D(16,1,2,14) 180.0 estimate D2E/DX2 ! ! D7 D(17,1,2,3) 60.0 estimate D2E/DX2 ! ! D8 D(17,1,2,13) 180.0 estimate D2E/DX2 ! ! D9 D(17,1,2,14) -60.0 estimate D2E/DX2 ! ! D10 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D11 D(1,2,3,12) 0.0 estimate D2E/DX2 ! ! D12 D(13,2,3,4) 60.0 estimate D2E/DX2 ! ! D13 D(13,2,3,12) -120.0 estimate D2E/DX2 ! ! D14 D(14,2,3,4) -60.0 estimate D2E/DX2 ! ! D15 D(14,2,3,12) 120.0 estimate D2E/DX2 ! ! D16 D(2,3,4,5) 180.0 estimate D2E/DX2 ! ! D17 D(12,3,4,5) 0.0 estimate D2E/DX2 ! ! D18 D(3,4,5,6) 180.0 estimate D2E/DX2 ! ! D19 D(3,4,5,10) -60.0 estimate D2E/DX2 ! ! D20 D(3,4,5,11) 60.0 estimate D2E/DX2 ! ! D21 D(4,5,6,7) 180.0 estimate D2E/DX2 ! ! D22 D(4,5,6,8) -60.0 estimate D2E/DX2 ! ! D23 D(4,5,6,9) 60.0 estimate D2E/DX2 ! ! D24 D(10,5,6,7) 60.0 estimate D2E/DX2 ! ! D25 D(10,5,6,8) 180.0 estimate D2E/DX2 ! ! D26 D(10,5,6,9) -60.0 estimate D2E/DX2 ! ! D27 D(11,5,6,7) -60.0 estimate D2E/DX2 ! ! D28 D(11,5,6,8) 60.0 estimate D2E/DX2 ! ! D29 D(11,5,6,9) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 83 maximum allowed number of steps= 102. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.540000 3 6 0 1.451926 0.000000 2.053333 4 8 0 1.726020 0.000000 3.528078 5 6 0 3.140234 0.000000 4.028078 6 6 0 3.140234 0.000000 5.568078 7 1 0 4.167895 0.000000 5.931412 8 1 0 2.626403 0.889981 5.931412 9 1 0 2.626403 -0.889981 5.931412 10 1 0 3.654065 -0.889981 3.664745 11 1 0 3.654064 0.889981 3.664745 12 8 0 2.421027 0.000000 1.224800 13 1 0 -0.513831 0.889981 1.903333 14 1 0 -0.513831 -0.889981 1.903333 15 1 0 -1.027662 0.000000 -0.363333 16 1 0 0.513831 0.889981 -0.363333 17 1 0 0.513831 -0.889981 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 C 2.514809 1.540000 0.000000 4 O 3.927656 2.632793 1.500000 0.000000 5 C 5.107493 4.006445 2.598076 1.500000 0.000000 6 C 6.392540 5.107493 3.899207 2.482257 1.540000 7 H 7.249344 6.054407 4.734552 3.426188 2.163046 8 H 6.547648 5.193703 4.148609 2.716389 2.163046 9 H 6.547648 5.193703 4.148609 2.716389 2.163046 10 H 5.251153 4.319583 2.870214 2.127933 1.090000 11 H 5.251153 4.319583 2.870214 2.127933 1.090000 12 O 2.713210 2.441460 1.275000 2.405852 2.894067 13 H 2.163046 1.090000 2.163046 2.906681 4.319583 14 H 2.163046 1.090000 2.163046 2.906681 4.319583 15 H 1.090000 2.163046 3.462461 4.767163 6.054407 16 H 1.090000 2.163046 2.740870 4.171876 5.193703 17 H 1.090000 2.163046 2.740870 4.171876 5.193703 6 7 8 9 10 6 C 0.000000 7 H 1.090000 0.000000 8 H 1.090000 1.779963 0.000000 9 H 1.090000 1.779963 1.779963 0.000000 10 H 2.163046 2.488748 3.059760 2.488748 0.000000 11 H 2.163046 2.488748 2.488748 3.059760 1.779963 12 O 4.402422 5.020332 4.794417 4.794417 2.875026 13 H 5.251153 6.239875 5.107493 5.408766 4.862323 14 H 5.251153 6.239875 5.408766 5.107493 4.524812 15 H 7.249344 8.161962 7.332671 7.332671 6.239875 16 H 6.547648 7.332671 6.639787 6.874230 5.408766 17 H 6.547648 7.332671 6.874230 6.639787 5.107493 11 12 13 14 15 11 H 0.000000 12 O 2.875026 0.000000 13 H 4.524812 3.140998 0.000000 14 H 4.862323 3.140998 1.779963 0.000000 15 H 6.239875 3.796792 2.488748 2.488748 0.000000 16 H 5.107493 2.636595 2.488748 3.059760 1.779963 17 H 5.408766 2.636595 3.059760 2.488748 1.779963 16 17 16 H 0.000000 17 H 1.779963 0.000000 Stoichiometry C5H10O2 Framework group CS[SG(C5H2O2),X(H8)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.250236 -3.088071 0.000000 2 6 0 0.696601 -1.873534 0.000000 3 6 0 -0.132864 -0.576002 0.000000 4 8 0 0.557684 0.755592 0.000000 5 6 0 -0.250236 2.019422 0.000000 6 6 0 0.696601 3.233959 0.000000 7 1 0 0.109512 4.152342 0.000000 8 1 0 1.325227 3.204587 0.889981 9 1 0 1.325227 3.204587 -0.889981 10 1 0 -0.878862 2.048793 -0.889981 11 1 0 -0.878862 2.048793 0.889981 12 8 0 -1.406562 -0.633602 0.000000 13 1 0 1.325227 -1.902905 0.889981 14 1 0 1.325227 -1.902905 -0.889981 15 1 0 0.336853 -4.006454 0.000000 16 1 0 -0.878862 -3.058700 0.889981 17 1 0 -0.878862 -3.058700 -0.889981 --------------------------------------------------------------------- Rotational constants (GHZ): 8.1135214 1.1227392 1.0114729 Standard basis: 6-31G(d) (6D, 7F) There are 89 symmetry adapted cartesian basis functions of A' symmetry. There are 36 symmetry adapted cartesian basis functions of A" symmetry. There are 89 symmetry adapted basis functions of A' symmetry. There are 36 symmetry adapted basis functions of A" symmetry. 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 300.4574780857 Hartrees. NAtoms= 17 NActive= 17 NUniq= 13 SFac= 1.71D+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= 125 RedAO= T EigKep= 5.75D-03 NBF= 89 36 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 89 36 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 (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") Virtual (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. 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) = -346.991980798 A.U. after 15 cycles NFock= 15 Conv=0.40D-08 -V/T= 2.0110 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') Virtual (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.17514 -19.14141 -10.32736 -10.24150 -10.21312 Alpha occ. eigenvalues -- -10.18504 -10.18071 -1.03587 -0.97432 -0.78480 Alpha occ. eigenvalues -- -0.75589 -0.65915 -0.61540 -0.54343 -0.49174 Alpha occ. eigenvalues -- -0.47807 -0.46473 -0.44280 -0.40620 -0.39703 Alpha occ. eigenvalues -- -0.38939 -0.37014 -0.36628 -0.36600 -0.34730 Alpha occ. eigenvalues -- -0.33166 -0.28234 -0.26354 Alpha virt. eigenvalues -- -0.01250 0.07928 0.09880 0.10592 0.15207 Alpha virt. eigenvalues -- 0.15212 0.15548 0.16003 0.16469 0.17461 Alpha virt. eigenvalues -- 0.18790 0.19298 0.19829 0.21324 0.22939 Alpha virt. eigenvalues -- 0.27720 0.34037 0.50522 0.52883 0.53227 Alpha virt. eigenvalues -- 0.53970 0.54576 0.55145 0.57357 0.57836 Alpha virt. eigenvalues -- 0.59909 0.62466 0.64432 0.66348 0.73484 Alpha virt. eigenvalues -- 0.76429 0.76720 0.80875 0.85578 0.86655 Alpha virt. eigenvalues -- 0.88258 0.89054 0.89658 0.89949 0.91481 Alpha virt. eigenvalues -- 0.91793 0.93798 0.94249 0.96881 1.00279 Alpha virt. eigenvalues -- 1.00303 1.08638 1.12463 1.14062 1.23998 Alpha virt. eigenvalues -- 1.33379 1.37348 1.39090 1.39477 1.47598 Alpha virt. eigenvalues -- 1.50972 1.52034 1.59974 1.67257 1.72172 Alpha virt. eigenvalues -- 1.77179 1.78797 1.79276 1.86367 1.87453 Alpha virt. eigenvalues -- 1.89393 1.92885 1.95094 1.96088 1.98824 Alpha virt. eigenvalues -- 1.99333 2.07208 2.13624 2.14634 2.15761 Alpha virt. eigenvalues -- 2.27764 2.28997 2.30232 2.30649 2.32640 Alpha virt. eigenvalues -- 2.36480 2.40679 2.46100 2.55871 2.60179 Alpha virt. eigenvalues -- 2.62898 2.69663 2.85601 2.94841 3.01166 Alpha virt. eigenvalues -- 3.88691 3.97289 4.12164 4.18309 4.28151 Alpha virt. eigenvalues -- 4.40789 4.49066 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.049979 0.352846 -0.037640 0.001860 -0.000100 0.000000 2 C 0.352846 5.170100 0.337068 -0.058471 0.003089 -0.000031 3 C -0.037640 0.337068 4.441132 0.223820 -0.005992 0.002878 4 O 0.001860 -0.058471 0.223820 8.313483 0.190763 -0.034014 5 C -0.000100 0.003089 -0.005992 0.190763 4.802851 0.370313 6 C 0.000000 -0.000031 0.002878 -0.034014 0.370313 5.092372 7 H 0.000000 0.000002 -0.000044 0.002306 -0.028952 0.366411 8 H 0.000000 -0.000003 -0.000039 0.001530 -0.030587 0.373248 9 H 0.000000 -0.000003 -0.000039 0.001530 -0.030587 0.373248 10 H 0.000004 0.000084 -0.003385 -0.031546 0.371157 -0.042446 11 H 0.000004 0.000084 -0.003385 -0.031546 0.371157 -0.042446 12 O 0.002399 -0.078674 0.491774 -0.060349 0.004208 0.000313 13 H -0.035444 0.362738 -0.025049 0.001655 -0.000086 -0.000003 14 H -0.035444 0.362738 -0.025049 0.001655 -0.000086 -0.000003 15 H 0.360634 -0.031182 0.004829 -0.000009 0.000000 0.000000 16 H 0.384168 -0.034008 -0.004242 0.000042 -0.000002 0.000000 17 H 0.384168 -0.034008 -0.004242 0.000042 -0.000002 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000004 0.000004 0.002399 2 C 0.000002 -0.000003 -0.000003 0.000084 0.000084 -0.078674 3 C -0.000044 -0.000039 -0.000039 -0.003385 -0.003385 0.491774 4 O 0.002306 0.001530 0.001530 -0.031546 -0.031546 -0.060349 5 C -0.028952 -0.030587 -0.030587 0.371157 0.371157 0.004208 6 C 0.366411 0.373248 0.373248 -0.042446 -0.042446 0.000313 7 H 0.559467 -0.027081 -0.027081 -0.000048 -0.000048 0.000009 8 H -0.027081 0.550193 -0.029372 0.005383 -0.005968 -0.000003 9 H -0.027081 -0.029372 0.550193 -0.005968 0.005383 -0.000003 10 H -0.000048 0.005383 -0.005968 0.590199 -0.044233 0.004055 11 H -0.000048 -0.005968 0.005383 -0.044233 0.590199 0.004055 12 O 0.000009 -0.000003 -0.000003 0.004055 0.004055 8.082904 13 H 0.000000 0.000000 0.000001 0.000003 -0.000007 0.001033 14 H 0.000000 0.000001 0.000000 -0.000007 0.000003 0.001033 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000918 16 H 0.000000 0.000000 0.000000 -0.000001 0.000000 0.004026 17 H 0.000000 0.000000 0.000000 0.000000 -0.000001 0.004026 13 14 15 16 17 1 C -0.035444 -0.035444 0.360634 0.384168 0.384168 2 C 0.362738 0.362738 -0.031182 -0.034008 -0.034008 3 C -0.025049 -0.025049 0.004829 -0.004242 -0.004242 4 O 0.001655 0.001655 -0.000009 0.000042 0.000042 5 C -0.000086 -0.000086 0.000000 -0.000002 -0.000002 6 C -0.000003 -0.000003 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000001 0.000000 0.000000 0.000000 9 H 0.000001 0.000000 0.000000 0.000000 0.000000 10 H 0.000003 -0.000007 0.000000 -0.000001 0.000000 11 H -0.000007 0.000003 0.000000 0.000000 -0.000001 12 O 0.001033 0.001033 0.000918 0.004026 0.004026 13 H 0.542124 -0.026186 -0.002162 -0.003851 0.004673 14 H -0.026186 0.542124 -0.002162 0.004673 -0.003851 15 H -0.002162 -0.002162 0.585806 -0.029240 -0.029240 16 H -0.003851 0.004673 -0.029240 0.535410 -0.025366 17 H 0.004673 -0.003851 -0.029240 -0.025366 0.535410 Mulliken charges: 1 1 C -0.427434 2 C -0.352369 3 C 0.607602 4 O -0.522751 5 C -0.017145 6 C -0.459840 7 H 0.155059 8 H 0.162697 9 H 0.162697 10 H 0.156750 11 H 0.156750 12 O -0.461725 13 H 0.180561 14 H 0.180561 15 H 0.141807 16 H 0.168390 17 H 0.168390 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051153 2 C 0.008753 3 C 0.607602 4 O -0.522751 5 C 0.296356 6 C 0.020612 12 O -0.461725 Electronic spatial extent (au): = 1181.5573 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.5231 Y= 0.3276 Z= 0.0000 Tot= 1.5579 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.2204 YY= -35.3770 ZZ= -41.5643 XY= -3.5878 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.8331 YY= 6.0102 ZZ= -0.1771 XY= -3.5878 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.8927 YYY= 9.4501 ZZZ= 0.0000 XYY= 0.1908 XXY= 1.4660 XXZ= 0.0000 XZZ= -0.7443 YZZ= -0.2980 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -203.1782 YYYY= -1262.5163 ZZZZ= -64.5560 XXXY= -56.8674 XXXZ= 0.0000 YYYX= -65.9381 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -249.5312 XXZZ= -39.5396 YYZZ= -224.7710 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -16.2316 N-N= 3.004574780857D+02 E-N=-1.409804029637D+03 KE= 3.432149328670D+02 Symmetry A' KE= 3.269566735878D+02 Symmetry A" KE= 1.625825927925D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001197855 0.000000000 0.010096213 2 6 0.015711933 0.000000000 0.004130582 3 6 0.095670929 -0.000000001 -0.007871368 4 8 -0.011966645 -0.000000001 -0.049028159 5 6 -0.016591901 0.000000000 -0.006389341 6 6 -0.012684504 0.000000000 -0.018541263 7 1 0.002974179 0.000000000 0.000198839 8 1 -0.000919738 0.001358690 0.003929983 9 1 -0.000919738 -0.001358689 0.003929983 10 1 -0.000415461 -0.000997061 -0.005807080 11 1 -0.000415461 0.000997061 -0.005807080 12 8 -0.065235231 0.000000001 0.065985183 13 1 -0.002684857 0.000545713 0.007001289 14 1 -0.002684857 -0.000545713 0.007001289 15 1 -0.002986990 0.000000000 -0.001336008 16 1 0.000975243 -0.000582481 -0.003746531 17 1 0.000975243 0.000582481 -0.003746531 ------------------------------------------------------------------- Cartesian Forces: Max 0.095670929 RMS 0.020688614 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.092462531 RMS 0.016944404 Search for a local minimum. Step number 1 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.00270 0.00369 Eigenvalues --- 0.00369 0.04356 0.05007 0.05410 0.05720 Eigenvalues --- 0.05720 0.05720 0.05720 0.05774 0.08669 Eigenvalues --- 0.10955 0.12376 0.13589 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.21983 Eigenvalues --- 0.22065 0.25000 0.25000 0.25000 0.28519 Eigenvalues --- 0.28519 0.28519 0.32377 0.32377 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.74643 RFO step: Lambda=-4.77808339D-02 EMin= 2.36824121D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.852 Iteration 1 RMS(Cart)= 0.11289974 RMS(Int)= 0.00174928 Iteration 2 RMS(Cart)= 0.00208103 RMS(Int)= 0.00024580 Iteration 3 RMS(Cart)= 0.00001086 RMS(Int)= 0.00024577 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024577 ClnCor: largest displacement from symmetrization is 1.31D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 -0.00126 0.00000 -0.00323 -0.00323 2.90695 R2 2.05980 0.00326 0.00000 0.00701 0.00701 2.06682 R3 2.05980 0.00123 0.00000 0.00266 0.00266 2.06246 R4 2.05980 0.00123 0.00000 0.00266 0.00266 2.06246 R5 2.91018 -0.01638 0.00000 -0.04191 -0.04191 2.86827 R6 2.05980 0.00404 0.00000 0.00870 0.00870 2.06850 R7 2.05980 0.00404 0.00000 0.00870 0.00870 2.06850 R8 2.83459 -0.08368 0.00000 -0.19190 -0.19190 2.64269 R9 2.40940 -0.09246 0.00000 -0.09920 -0.09920 2.31021 R10 2.83459 -0.03682 0.00000 -0.08444 -0.08444 2.75015 R11 2.91018 -0.01048 0.00000 -0.02681 -0.02681 2.88337 R12 2.05980 0.00255 0.00000 0.00549 0.00549 2.06530 R13 2.05980 0.00255 0.00000 0.00549 0.00549 2.06530 R14 2.05980 0.00287 0.00000 0.00617 0.00617 2.06597 R15 2.05980 0.00285 0.00000 0.00614 0.00614 2.06595 R16 2.05980 0.00285 0.00000 0.00614 0.00614 2.06595 A1 1.91063 -0.00107 0.00000 -0.00438 -0.00437 1.90626 A2 1.91063 0.00432 0.00000 0.01770 0.01762 1.92825 A3 1.91063 0.00432 0.00000 0.01770 0.01762 1.92825 A4 1.91063 -0.00162 0.00000 -0.00664 -0.00663 1.90400 A5 1.91063 -0.00162 0.00000 -0.00664 -0.00663 1.90400 A6 1.91063 -0.00432 0.00000 -0.01773 -0.01790 1.89274 A7 1.91063 0.00620 0.00000 0.02481 0.02469 1.93532 A8 1.91063 0.00199 0.00000 0.01765 0.01773 1.92837 A9 1.91063 0.00199 0.00000 0.01765 0.01773 1.92837 A10 1.91063 -0.00380 0.00000 -0.01735 -0.01780 1.89283 A11 1.91063 -0.00380 0.00000 -0.01735 -0.01780 1.89283 A12 1.91063 -0.00257 0.00000 -0.02540 -0.02586 1.88477 A13 2.09440 -0.03228 0.00000 -0.09238 -0.09238 2.00202 A14 2.09440 0.02550 0.00000 0.07295 0.07295 2.16735 A15 2.09440 0.00679 0.00000 0.01943 0.01943 2.11382 A16 2.09440 -0.03492 0.00000 -0.09992 -0.09992 1.99448 A17 1.91063 -0.01373 0.00000 -0.04507 -0.04473 1.86590 A18 1.91063 0.00114 0.00000 -0.00654 -0.00609 1.90455 A19 1.91063 0.00114 0.00000 -0.00654 -0.00609 1.90455 A20 1.91063 0.00774 0.00000 0.03396 0.03344 1.94407 A21 1.91063 0.00774 0.00000 0.03396 0.03344 1.94407 A22 1.91063 -0.00404 0.00000 -0.00977 -0.01075 1.89988 A23 1.91063 -0.00280 0.00000 -0.01287 -0.01280 1.89783 A24 1.91063 0.00424 0.00000 0.01809 0.01800 1.92863 A25 1.91063 0.00424 0.00000 0.01809 0.01800 1.92863 A26 1.91063 -0.00115 0.00000 -0.00611 -0.00604 1.90459 A27 1.91063 -0.00115 0.00000 -0.00611 -0.00604 1.90459 A28 1.91063 -0.00338 0.00000 -0.01109 -0.01134 1.89930 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 0.00036 0.00000 0.00475 0.00486 -1.04234 D3 1.04720 -0.00036 0.00000 -0.00475 -0.00486 1.04234 D4 -1.04720 0.00000 0.00000 0.00002 -0.00003 -1.04723 D5 1.04720 0.00036 0.00000 0.00477 0.00483 1.05203 D6 3.14159 -0.00036 0.00000 -0.00473 -0.00489 3.13670 D7 1.04720 0.00000 0.00000 -0.00002 0.00003 1.04723 D8 -3.14159 0.00036 0.00000 0.00473 0.00489 -3.13670 D9 -1.04720 -0.00036 0.00000 -0.00477 -0.00483 -1.05203 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 1.04720 -0.00390 0.00000 -0.02618 -0.02587 1.02133 D13 -2.09440 -0.00390 0.00000 -0.02618 -0.02587 -2.12026 D14 -1.04720 0.00390 0.00000 0.02618 0.02587 -1.02133 D15 2.09440 0.00390 0.00000 0.02618 0.02587 2.12026 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -1.04720 0.00178 0.00000 0.00999 0.01019 -1.03700 D20 1.04720 -0.00178 0.00000 -0.00999 -0.01019 1.03700 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 -1.04720 -0.00053 0.00000 -0.00429 -0.00438 -1.05157 D23 1.04720 0.00053 0.00000 0.00429 0.00438 1.05157 D24 1.04720 0.00226 0.00000 0.01481 0.01522 1.06242 D25 3.14159 0.00174 0.00000 0.01052 0.01084 -3.13075 D26 -1.04720 0.00279 0.00000 0.01910 0.01959 -1.02760 D27 -1.04720 -0.00226 0.00000 -0.01481 -0.01522 -1.06242 D28 1.04720 -0.00279 0.00000 -0.01910 -0.01959 1.02760 D29 -3.14159 -0.00174 0.00000 -0.01052 -0.01084 3.13075 Item Value Threshold Converged? Maximum Force 0.092463 0.000450 NO RMS Force 0.016944 0.000300 NO Maximum Displacement 0.246208 0.001800 NO RMS Displacement 0.112690 0.001200 NO Predicted change in Energy=-2.562704D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.039771 0.000000 0.077140 2 6 0 0.103468 0.000000 1.614113 3 6 0 1.542746 0.000000 2.096043 4 8 0 1.693646 0.000000 3.486330 5 6 0 3.077101 0.000000 3.937993 6 6 0 3.045886 0.000000 5.463487 7 1 0 4.073807 0.000000 5.835790 8 1 0 2.530043 0.889044 5.835919 9 1 0 2.530043 -0.889044 5.835919 10 1 0 3.580504 -0.888950 3.549663 11 1 0 3.580504 0.888950 3.549663 12 8 0 2.515121 0.000000 1.355088 13 1 0 -0.397219 0.885496 2.018304 14 1 0 -0.397219 -0.885496 2.018304 15 1 0 -1.006998 0.000000 -0.239848 16 1 0 0.534703 0.885455 -0.325575 17 1 0 0.534703 -0.885455 -0.325575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538293 0.000000 3 C 2.516924 1.517821 0.000000 4 O 3.789179 2.456392 1.398452 0.000000 5 C 4.912388 3.773978 2.397295 1.455317 0.000000 6 C 6.168425 4.845153 3.687697 2.395351 1.525814 7 H 7.031039 5.795356 4.515748 3.344418 2.143609 8 H 6.336828 4.949981 3.968857 2.647740 2.166055 9 H 6.336828 4.949981 3.968857 2.647740 2.166055 10 H 5.038396 4.077544 2.656256 2.086738 1.092907 11 H 5.038396 4.077544 2.656256 2.086738 1.092907 12 O 2.785769 2.425524 1.222508 2.284078 2.643335 13 H 2.177885 1.094605 2.133920 2.703871 4.066965 14 H 2.177885 1.094605 2.133920 2.703871 4.066965 15 H 1.093712 2.161089 3.457973 4.601943 5.842449 16 H 1.091406 2.175405 2.768468 4.081397 5.042403 17 H 1.091406 2.175405 2.768468 4.081397 5.042403 6 7 8 9 10 6 C 0.000000 7 H 1.093266 0.000000 8 H 1.093251 1.781462 0.000000 9 H 1.093251 1.781462 1.778088 0.000000 10 H 2.176872 2.501991 3.080859 2.516035 0.000000 11 H 2.176872 2.501991 2.516035 3.080859 1.777899 12 O 4.142542 4.744070 4.568202 4.568202 2.596427 13 H 4.950592 5.945366 4.810723 5.127576 4.616925 14 H 4.950592 5.945366 5.127576 4.810723 4.262318 15 H 6.996706 7.920098 7.086324 7.086324 6.016294 16 H 6.372073 7.160427 6.476527 6.715224 5.238595 17 H 6.372073 7.160427 6.715224 6.476527 4.928933 11 12 13 14 15 11 H 0.000000 12 O 2.596427 0.000000 13 H 4.262318 3.115395 0.000000 14 H 4.616925 3.115395 1.770992 0.000000 15 H 6.016294 3.866412 2.501036 2.501036 0.000000 16 H 4.928933 2.744214 2.522350 3.081967 1.779950 17 H 5.238595 2.744214 3.081967 2.522350 1.779950 16 17 16 H 0.000000 17 H 1.770910 0.000000 Stoichiometry C5H10O2 Framework group CS[SG(C5H2O2),X(H8)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.766089 -2.930634 0.000000 2 6 0 1.204846 -1.456240 0.000000 3 6 0 0.000000 -0.533133 0.000000 4 8 0 0.308653 0.830832 0.000000 5 6 0 -0.853219 1.707188 0.000000 6 6 0 -0.328420 3.139911 0.000000 7 1 0 -1.179784 3.825776 0.000000 8 1 0 0.280395 3.324691 0.889044 9 1 0 0.280395 3.324691 -0.889044 10 1 0 -1.455430 1.503332 -0.888950 11 1 0 -1.455430 1.503332 0.888950 12 8 0 -1.160262 -0.918254 0.000000 13 1 0 1.809637 -1.236501 0.885496 14 1 0 1.809637 -1.236501 -0.885496 15 1 0 1.653239 -3.570300 0.000000 16 1 0 0.167221 -3.150846 0.885455 17 1 0 0.167221 -3.150846 -0.885455 --------------------------------------------------------------------- Rotational constants (GHZ): 8.1533385 1.2305151 1.0986597 Standard basis: 6-31G(d) (6D, 7F) There are 89 symmetry adapted cartesian basis functions of A' symmetry. There are 36 symmetry adapted cartesian basis functions of A" symmetry. There are 89 symmetry adapted basis functions of A' symmetry. There are 36 symmetry adapted basis functions of A" symmetry. 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 309.6754426282 Hartrees. NAtoms= 17 NActive= 17 NUniq= 13 SFac= 1.71D+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= 125 RedAO= T EigKep= 5.36D-03 NBF= 89 36 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 89 36 Initial guess from the checkpoint file: "/scratch/webmo-13362/324302/Gau-24111.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.986914 0.000000 0.000000 -0.161249 Ang= -18.56 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") 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. 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) = -347.019058012 A.U. after 13 cycles NFock= 13 Conv=0.33D-08 -V/T= 2.0097 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 -0.002500636 0.000000000 0.007674557 2 6 0.006451940 0.000000000 -0.003316683 3 6 0.026208936 0.000000000 0.013488623 4 8 -0.005731168 0.000000000 -0.028791160 5 6 -0.008461521 0.000000000 0.006158388 6 6 -0.000230186 0.000000000 -0.007650076 7 1 0.000669942 0.000000000 0.002444567 8 1 0.000052445 0.000358858 0.001256051 9 1 0.000052445 -0.000358858 0.001256051 10 1 0.000755187 0.000366064 -0.001890586 11 1 0.000755187 -0.000366064 -0.001890586 12 8 -0.015359326 0.000000000 0.009770097 13 1 -0.001722177 -0.000732879 0.003237320 14 1 -0.001722177 0.000732879 0.003237320 15 1 -0.000309155 0.000000000 -0.001754347 16 1 0.000545133 0.000183639 -0.001614767 17 1 0.000545133 -0.000183639 -0.001614767 ------------------------------------------------------------------- Cartesian Forces: Max 0.028791160 RMS 0.006864642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030250292 RMS 0.004966360 Search for a local minimum. Step number 2 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.71D-02 DEPred=-2.56D-02 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 3.07D-01 DXNew= 5.0454D-01 9.2195D-01 Trust test= 1.06D+00 RLast= 3.07D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00268 0.00369 Eigenvalues --- 0.00369 0.04138 0.05215 0.05236 0.05542 Eigenvalues --- 0.05554 0.05579 0.05665 0.05728 0.09018 Eigenvalues --- 0.10899 0.12574 0.13415 0.15865 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16100 0.21647 Eigenvalues --- 0.22147 0.22708 0.25000 0.26760 0.28451 Eigenvalues --- 0.28519 0.28787 0.30883 0.33849 0.34796 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34871 0.75563 RFO step: Lambda=-2.88688820D-03 EMin= 2.36824121D-03 Quartic linear search produced a step of 0.27386. Iteration 1 RMS(Cart)= 0.06537893 RMS(Int)= 0.00132015 Iteration 2 RMS(Cart)= 0.00287667 RMS(Int)= 0.00010050 Iteration 3 RMS(Cart)= 0.00000125 RMS(Int)= 0.00010050 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010050 ClnCor: largest displacement from symmetrization is 2.87D-08 for atom 17. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90695 -0.00262 -0.00088 -0.01029 -0.01118 2.89578 R2 2.06682 0.00081 0.00192 0.00032 0.00225 2.06906 R3 2.06246 0.00099 0.00073 0.00261 0.00334 2.06580 R4 2.06246 0.00099 0.00073 0.00261 0.00334 2.06580 R5 2.86827 -0.00308 -0.01148 0.00307 -0.00841 2.85985 R6 2.06850 0.00139 0.00238 0.00182 0.00421 2.07271 R7 2.06850 0.00139 0.00238 0.00182 0.00421 2.07271 R8 2.64269 -0.03025 -0.05255 -0.04510 -0.09766 2.54504 R9 2.31021 -0.01814 -0.02717 -0.00076 -0.02792 2.28228 R10 2.75015 -0.00618 -0.02312 0.00792 -0.01520 2.73495 R11 2.88337 -0.00271 -0.00734 -0.00130 -0.00865 2.87472 R12 2.06530 0.00072 0.00150 0.00059 0.00209 2.06739 R13 2.06530 0.00072 0.00150 0.00059 0.00209 2.06739 R14 2.06597 0.00146 0.00169 0.00302 0.00471 2.07069 R15 2.06595 0.00069 0.00168 0.00025 0.00193 2.06787 R16 2.06595 0.00069 0.00168 0.00025 0.00193 2.06787 A1 1.90626 0.00187 -0.00120 0.01894 0.01767 1.92393 A2 1.92825 0.00121 0.00483 -0.00065 0.00412 1.93237 A3 1.92825 0.00121 0.00483 -0.00065 0.00412 1.93237 A4 1.90400 -0.00138 -0.00182 -0.00533 -0.00722 1.89679 A5 1.90400 -0.00138 -0.00182 -0.00533 -0.00722 1.89679 A6 1.89274 -0.00161 -0.00490 -0.00735 -0.01228 1.88045 A7 1.93532 0.00368 0.00676 0.01611 0.02269 1.95801 A8 1.92837 0.00064 0.00486 0.00208 0.00694 1.93531 A9 1.92837 0.00064 0.00486 0.00208 0.00694 1.93531 A10 1.89283 -0.00176 -0.00487 -0.00157 -0.00678 1.88605 A11 1.89283 -0.00176 -0.00487 -0.00157 -0.00678 1.88605 A12 1.88477 -0.00166 -0.00708 -0.01815 -0.02541 1.85936 A13 2.00202 -0.01617 -0.02530 -0.04274 -0.06804 1.93398 A14 2.16735 0.00631 0.01998 0.00122 0.02120 2.18854 A15 2.11382 0.00986 0.00532 0.04152 0.04684 2.16066 A16 1.99448 0.00247 -0.02736 0.05425 0.02688 2.02136 A17 1.86590 0.00058 -0.01225 0.02895 0.01668 1.88258 A18 1.90455 -0.00075 -0.00167 0.00394 0.00231 1.90685 A19 1.90455 -0.00075 -0.00167 0.00394 0.00231 1.90685 A20 1.94407 0.00120 0.00916 -0.00683 0.00211 1.94619 A21 1.94407 0.00120 0.00916 -0.00683 0.00211 1.94619 A22 1.89988 -0.00151 -0.00294 -0.02182 -0.02504 1.87484 A23 1.89783 0.00255 -0.00351 0.02834 0.02477 1.92260 A24 1.92863 0.00088 0.00493 -0.00331 0.00155 1.93018 A25 1.92863 0.00088 0.00493 -0.00331 0.00155 1.93018 A26 1.90459 -0.00170 -0.00165 -0.00836 -0.01007 1.89452 A27 1.90459 -0.00170 -0.00165 -0.00836 -0.01007 1.89452 A28 1.89930 -0.00098 -0.00310 -0.00524 -0.00841 1.89089 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04234 0.00062 0.00133 0.00996 0.01139 -1.03095 D3 1.04234 -0.00062 -0.00133 -0.00996 -0.01139 1.03095 D4 -1.04723 0.00022 -0.00001 0.00500 0.00500 -1.04222 D5 1.05203 0.00085 0.00132 0.01497 0.01639 1.06842 D6 3.13670 -0.00040 -0.00134 -0.00496 -0.00638 3.13032 D7 1.04723 -0.00022 0.00001 -0.00500 -0.00500 1.04222 D8 -3.13670 0.00040 0.00134 0.00496 0.00638 -3.13032 D9 -1.05203 -0.00085 -0.00132 -0.01497 -0.01639 -1.06842 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 1.02133 -0.00195 -0.00708 -0.01162 -0.01854 1.00279 D13 -2.12026 -0.00195 -0.00708 -0.01162 -0.01854 -2.13881 D14 -1.02133 0.00195 0.00708 0.01162 0.01854 -1.00279 D15 2.12026 0.00195 0.00708 0.01162 0.01854 2.13881 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -1.03700 0.00135 0.00279 0.01089 0.01378 -1.02323 D20 1.03700 -0.00135 -0.00279 -0.01089 -0.01378 1.02323 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 -1.05157 0.00004 -0.00120 0.00545 0.00425 -1.04733 D23 1.05157 -0.00004 0.00120 -0.00545 -0.00425 1.04733 D24 1.06242 -0.00012 0.00417 -0.01880 -0.01454 1.04787 D25 -3.13075 -0.00008 0.00297 -0.01336 -0.01029 -3.14104 D26 -1.02760 -0.00016 0.00537 -0.02425 -0.01879 -1.04639 D27 -1.06242 0.00012 -0.00417 0.01880 0.01454 -1.04787 D28 1.02760 0.00016 -0.00537 0.02425 0.01879 1.04639 D29 3.13075 0.00008 -0.00297 0.01336 0.01029 3.14104 Item Value Threshold Converged? Maximum Force 0.030250 0.000450 NO RMS Force 0.004966 0.000300 NO Maximum Displacement 0.165078 0.001800 NO RMS Displacement 0.066879 0.001200 NO Predicted change in Energy=-3.539778D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010097 0.000000 0.109516 2 6 0 0.169189 0.000000 1.633615 3 6 0 1.622272 0.000000 2.056504 4 8 0 1.729867 0.000000 3.398974 5 6 0 3.078892 0.000000 3.923121 6 6 0 2.989490 0.000000 5.441730 7 1 0 3.994171 0.000000 5.879118 8 1 0 2.455691 0.887188 5.795828 9 1 0 2.455691 -0.887188 5.795828 10 1 0 3.609905 -0.881813 3.552583 11 1 0 3.609905 0.881813 3.552583 12 8 0 2.569037 0.000000 1.306668 13 1 0 -0.314103 0.879033 2.077203 14 1 0 -0.314103 -0.879033 2.077203 15 1 0 -1.051003 0.000000 -0.160436 16 1 0 0.482805 0.882947 -0.328639 17 1 0 0.482805 -0.882947 -0.328639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532379 0.000000 3 C 2.527819 1.513369 0.000000 4 O 3.711892 2.356313 1.346775 0.000000 5 C 4.895006 3.702460 2.367700 1.447272 0.000000 6 C 6.108133 4.738760 3.650896 2.399896 1.521238 7 H 7.011501 5.714436 4.498698 3.358301 2.159550 8 H 6.253173 4.831067 3.932459 2.656846 2.163911 9 H 6.253173 4.831067 3.932459 2.656846 2.163911 10 H 5.058747 4.037147 2.639419 2.082242 1.094014 11 H 5.058747 4.037147 2.639419 2.082242 1.094014 12 O 2.825128 2.422017 1.207733 2.254319 2.665667 13 H 2.179356 1.096832 2.126658 2.587971 3.961380 14 H 2.179356 1.096832 2.126658 2.587971 3.961380 15 H 1.094901 2.169675 3.472927 4.516929 5.807881 16 H 1.093174 2.174486 2.786914 4.028630 5.059321 17 H 1.093174 2.174486 2.786914 4.028630 5.059321 6 7 8 9 10 6 C 0.000000 7 H 1.095761 0.000000 8 H 1.094272 1.777909 0.000000 9 H 1.094272 1.777909 1.774376 0.000000 10 H 2.175174 2.517542 3.081188 2.522773 0.000000 11 H 2.175174 2.517542 2.522773 3.081188 1.763626 12 O 4.156383 4.789395 4.577391 4.577391 2.627763 13 H 4.796506 5.812786 4.636809 4.961801 4.546995 14 H 4.796506 5.812786 4.961801 4.636809 4.192206 15 H 6.907232 7.869561 6.968579 6.968579 6.023966 16 H 6.352970 7.186483 6.434392 6.673437 5.287440 17 H 6.352970 7.186483 6.673437 6.434392 4.984239 11 12 13 14 15 11 H 0.000000 12 O 2.627763 0.000000 13 H 4.192206 3.111096 0.000000 14 H 4.546995 3.111096 1.758066 0.000000 15 H 6.023966 3.906032 2.514508 2.514508 0.000000 16 H 4.984239 2.793956 2.534394 3.086699 1.777767 17 H 5.287440 2.793956 3.086699 2.534394 1.777767 16 17 16 H 0.000000 17 H 1.765894 0.000000 Stoichiometry C5H10O2 Framework group CS[SG(C5H2O2),X(H8)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.177219 -2.773083 0.000000 2 6 0 1.335025 -1.248851 0.000000 3 6 0 0.000000 -0.536115 0.000000 4 8 0 0.170842 0.799780 0.000000 5 6 0 -1.041522 1.590204 0.000000 6 6 0 -0.641665 3.057951 0.000000 7 1 0 -1.534894 3.692641 0.000000 8 1 0 -0.046444 3.294678 0.887188 9 1 0 -0.046444 3.294678 -0.887188 10 1 0 -1.637397 1.336815 -0.881813 11 1 0 -1.637397 1.336815 0.881813 12 8 0 -1.080756 -1.075174 0.000000 13 1 0 1.899226 -0.914158 0.879033 14 1 0 1.899226 -0.914158 -0.879033 15 1 0 2.160102 -3.255524 0.000000 16 1 0 0.624493 -3.104636 0.882947 17 1 0 0.624493 -3.104636 -0.882947 --------------------------------------------------------------------- Rotational constants (GHZ): 7.9235368 1.2599364 1.1172765 Standard basis: 6-31G(d) (6D, 7F) There are 89 symmetry adapted cartesian basis functions of A' symmetry. There are 36 symmetry adapted cartesian basis functions of A" symmetry. There are 89 symmetry adapted basis functions of A' symmetry. There are 36 symmetry adapted basis functions of A" symmetry. 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 311.9510209172 Hartrees. NAtoms= 17 NActive= 17 NUniq= 13 SFac= 1.71D+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= 125 RedAO= T EigKep= 4.83D-03 NBF= 89 36 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 89 36 Initial guess from the checkpoint file: "/scratch/webmo-13362/324302/Gau-24111.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998127 0.000000 0.000000 -0.061168 Ang= -7.01 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") 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. 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) = -347.021924694 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0092 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 -0.000683764 0.000000000 0.003174984 2 6 -0.001428266 0.000000000 -0.006083993 3 6 -0.005482296 0.000000000 0.001274638 4 8 0.003200042 0.000000000 0.006195295 5 6 0.001343003 0.000000000 0.003513461 6 6 -0.001870701 0.000000000 -0.002622941 7 1 -0.000247694 0.000000000 -0.000543907 8 1 0.000032167 0.000216089 0.000719100 9 1 0.000032167 -0.000216089 0.000719100 10 1 -0.000572553 -0.000529628 -0.001196509 11 1 -0.000572553 0.000529628 -0.001196509 12 8 0.006995921 0.000000000 -0.004794298 13 1 -0.000543550 -0.000653879 0.001375871 14 1 -0.000543550 0.000653879 0.001375871 15 1 0.000125561 0.000000000 -0.000429288 16 1 0.000108033 0.000052686 -0.000740437 17 1 0.000108033 -0.000052686 -0.000740437 ------------------------------------------------------------------- Cartesian Forces: Max 0.006995921 RMS 0.002162447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008460354 RMS 0.001420599 Search for a local minimum. Step number 3 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -2.87D-03 DEPred=-3.54D-03 R= 8.10D-01 TightC=F SS= 1.41D+00 RLast= 1.64D-01 DXNew= 8.4853D-01 4.9058D-01 Trust test= 8.10D-01 RLast= 1.64D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00269 0.00369 Eigenvalues --- 0.00369 0.03943 0.05045 0.05112 0.05512 Eigenvalues --- 0.05519 0.05523 0.05558 0.05604 0.09242 Eigenvalues --- 0.10945 0.12750 0.13516 0.15741 0.16000 Eigenvalues --- 0.16000 0.16000 0.16009 0.16146 0.21558 Eigenvalues --- 0.22140 0.23963 0.25088 0.26605 0.28319 Eigenvalues --- 0.28578 0.28713 0.33155 0.34706 0.34801 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34838 0.38111 0.82992 RFO step: Lambda=-3.74825141D-04 EMin= 2.36824121D-03 Quartic linear search produced a step of -0.08888. Iteration 1 RMS(Cart)= 0.01090109 RMS(Int)= 0.00006915 Iteration 2 RMS(Cart)= 0.00006903 RMS(Int)= 0.00003134 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003134 ClnCor: largest displacement from symmetrization is 2.50D-09 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89578 -0.00123 0.00099 -0.00514 -0.00414 2.89163 R2 2.06906 -0.00001 -0.00020 0.00028 0.00008 2.06914 R3 2.06580 0.00038 -0.00030 0.00138 0.00108 2.06688 R4 2.06580 0.00038 -0.00030 0.00138 0.00108 2.06688 R5 2.85985 0.00333 0.00075 0.00909 0.00984 2.86970 R6 2.07271 0.00027 -0.00037 0.00125 0.00088 2.07359 R7 2.07271 0.00027 -0.00037 0.00125 0.00088 2.07359 R8 2.54504 0.00567 0.00868 0.00316 0.01184 2.55688 R9 2.28228 0.00846 0.00248 0.00684 0.00932 2.29161 R10 2.73495 -0.00194 0.00135 -0.00808 -0.00673 2.72822 R11 2.87472 -0.00161 0.00077 -0.00641 -0.00564 2.86908 R12 2.06739 0.00056 -0.00019 0.00173 0.00154 2.06893 R13 2.06739 0.00056 -0.00019 0.00173 0.00154 2.06893 R14 2.07069 -0.00044 -0.00042 -0.00058 -0.00100 2.06968 R15 2.06787 0.00039 -0.00017 0.00129 0.00112 2.06899 R16 2.06787 0.00039 -0.00017 0.00129 0.00112 2.06899 A1 1.92393 0.00038 -0.00157 0.00441 0.00284 1.92677 A2 1.93237 0.00066 -0.00037 0.00443 0.00406 1.93643 A3 1.93237 0.00066 -0.00037 0.00443 0.00406 1.93643 A4 1.89679 -0.00052 0.00064 -0.00361 -0.00296 1.89382 A5 1.89679 -0.00052 0.00064 -0.00361 -0.00296 1.89382 A6 1.88045 -0.00073 0.00109 -0.00658 -0.00549 1.87496 A7 1.95801 0.00146 -0.00202 0.01293 0.01087 1.96888 A8 1.93531 0.00036 -0.00062 0.00712 0.00649 1.94180 A9 1.93531 0.00036 -0.00062 0.00712 0.00649 1.94180 A10 1.88605 -0.00077 0.00060 -0.00423 -0.00369 1.88237 A11 1.88605 -0.00077 0.00060 -0.00423 -0.00369 1.88237 A12 1.85936 -0.00080 0.00226 -0.02094 -0.01870 1.84067 A13 1.93398 0.00052 0.00605 -0.00692 -0.00088 1.93310 A14 2.18854 0.00040 -0.00188 0.00490 0.00301 2.19156 A15 2.16066 -0.00093 -0.00416 0.00203 -0.00214 2.15853 A16 2.02136 0.00086 -0.00239 0.00449 0.00210 2.02346 A17 1.88258 -0.00133 -0.00148 -0.00625 -0.00769 1.87489 A18 1.90685 -0.00041 -0.00020 -0.00780 -0.00797 1.89888 A19 1.90685 -0.00041 -0.00020 -0.00780 -0.00797 1.89888 A20 1.94619 0.00126 -0.00019 0.01096 0.01071 1.95689 A21 1.94619 0.00126 -0.00019 0.01096 0.01071 1.95689 A22 1.87484 -0.00041 0.00223 -0.00071 0.00136 1.87620 A23 1.92260 -0.00098 -0.00220 -0.00457 -0.00676 1.91584 A24 1.93018 0.00090 -0.00014 0.00651 0.00635 1.93654 A25 1.93018 0.00090 -0.00014 0.00651 0.00635 1.93654 A26 1.89452 -0.00014 0.00090 -0.00366 -0.00275 1.89177 A27 1.89452 -0.00014 0.00090 -0.00366 -0.00275 1.89177 A28 1.89089 -0.00058 0.00075 -0.00143 -0.00073 1.89016 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.03095 0.00027 -0.00101 0.00851 0.00752 -1.02344 D3 1.03095 -0.00027 0.00101 -0.00851 -0.00752 1.02344 D4 -1.04222 0.00003 -0.00044 0.00124 0.00080 -1.04143 D5 1.06842 0.00030 -0.00146 0.00975 0.00831 1.07673 D6 3.13032 -0.00024 0.00057 -0.00726 -0.00672 3.12360 D7 1.04222 -0.00003 0.00044 -0.00124 -0.00080 1.04143 D8 -3.13032 0.00024 -0.00057 0.00726 0.00672 -3.12360 D9 -1.06842 -0.00030 0.00146 -0.00975 -0.00831 -1.07673 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 1.00279 -0.00086 0.00165 -0.01440 -0.01273 0.99006 D13 -2.13881 -0.00086 0.00165 -0.01440 -0.01273 -2.15154 D14 -1.00279 0.00086 -0.00165 0.01440 0.01273 -0.99006 D15 2.13881 0.00086 -0.00165 0.01440 0.01273 2.15154 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -1.02323 0.00048 -0.00122 0.00490 0.00367 -1.01956 D20 1.02323 -0.00048 0.00122 -0.00490 -0.00367 1.01956 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 -1.04733 -0.00023 -0.00038 -0.00334 -0.00374 -1.05106 D23 1.04733 0.00023 0.00038 0.00334 0.00374 1.05106 D24 1.04787 0.00060 0.00129 0.00704 0.00838 1.05626 D25 -3.14104 0.00037 0.00091 0.00370 0.00465 -3.13640 D26 -1.04639 0.00083 0.00167 0.01038 0.01212 -1.03427 D27 -1.04787 -0.00060 -0.00129 -0.00704 -0.00838 -1.05626 D28 1.04639 -0.00083 -0.00167 -0.01038 -0.01212 1.03427 D29 3.14104 -0.00037 -0.00091 -0.00370 -0.00465 3.13640 Item Value Threshold Converged? Maximum Force 0.008460 0.000450 NO RMS Force 0.001421 0.000300 NO Maximum Displacement 0.035844 0.001800 NO RMS Displacement 0.010896 0.001200 NO Predicted change in Energy=-2.139841D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001493 0.000000 0.108225 2 6 0 0.177059 0.000000 1.628306 3 6 0 1.635189 0.000000 2.052491 4 8 0 1.742250 0.000000 3.401291 5 6 0 3.086448 0.000000 3.928006 6 6 0 2.981220 0.000000 5.442607 7 1 0 3.983743 0.000000 5.883601 8 1 0 2.447505 0.887435 5.798041 9 1 0 2.447505 -0.887435 5.798041 10 1 0 3.612961 -0.882912 3.551306 11 1 0 3.612961 0.882912 3.551306 12 8 0 2.588005 0.000000 1.302357 13 1 0 -0.305999 0.873233 2.084574 14 1 0 -0.305999 -0.873232 2.084574 15 1 0 -1.061811 0.000000 -0.153095 16 1 0 0.469039 0.881636 -0.339437 17 1 0 0.469039 -0.881636 -0.339437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530187 0.000000 3 C 2.539515 1.518577 0.000000 4 O 3.724851 2.365015 1.353042 0.000000 5 C 4.909957 3.708525 2.371435 1.443709 0.000000 6 C 6.110189 4.734154 3.647559 2.387891 1.518252 7 H 7.015218 5.709499 4.493674 3.344571 2.151625 8 H 6.256559 4.830026 3.934024 2.651290 2.166292 9 H 6.256559 4.830026 3.934024 2.651290 2.166292 10 H 5.067253 4.035206 2.633925 2.074030 1.094830 11 H 5.067253 4.035206 2.633925 2.074030 1.094830 12 O 2.848859 2.432879 1.212666 2.262924 2.672541 13 H 2.182440 1.097297 2.128797 2.586813 3.958468 14 H 2.182440 1.097297 2.128797 2.586813 3.958468 15 H 1.094944 2.169836 3.484023 4.527296 5.819229 16 H 1.093747 2.175902 2.803304 4.048629 5.083226 17 H 1.093747 2.175902 2.803304 4.048629 5.083226 6 7 8 9 10 6 C 0.000000 7 H 1.095229 0.000000 8 H 1.094863 1.776201 0.000000 9 H 1.094863 1.776201 1.774870 0.000000 10 H 2.180745 2.521232 3.088727 2.531033 0.000000 11 H 2.180745 2.521232 2.531033 3.088727 1.765824 12 O 4.158881 4.789142 4.584589 4.584589 2.624470 13 H 4.779616 5.796294 4.622967 4.946875 4.538017 14 H 4.779616 5.796294 4.946875 4.622967 4.184453 15 H 6.903476 7.867611 6.965548 6.965548 6.029562 16 H 6.365562 7.201155 6.448489 6.686747 5.304316 17 H 6.365562 7.201155 6.686747 6.448489 5.002213 11 12 13 14 15 11 H 0.000000 12 O 2.624470 0.000000 13 H 4.184453 3.122444 0.000000 14 H 4.538017 3.122444 1.746465 0.000000 15 H 6.029562 3.929312 2.518124 2.518124 0.000000 16 H 5.002213 2.821841 2.544914 3.091291 1.776375 17 H 5.304316 2.821841 3.091291 2.544914 1.776375 16 17 16 H 0.000000 17 H 1.763272 0.000000 Stoichiometry C5H10O2 Framework group CS[SG(C5H2O2),X(H8)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.234029 -2.757330 0.000000 2 6 0 1.350819 -1.231606 0.000000 3 6 0 0.000000 -0.537801 0.000000 4 8 0 0.151463 0.806736 0.000000 5 6 0 -1.068000 1.579528 0.000000 6 6 0 -0.676586 3.046459 0.000000 7 1 0 -1.576918 3.670100 0.000000 8 1 0 -0.085005 3.293880 0.887435 9 1 0 -0.085005 3.293880 -0.887435 10 1 0 -1.656556 1.309860 -0.882912 11 1 0 -1.656556 1.309860 0.882912 12 8 0 -1.078109 -1.092994 0.000000 13 1 0 1.911848 -0.875557 0.873232 14 1 0 1.911848 -0.875557 -0.873232 15 1 0 2.228210 -3.216140 0.000000 16 1 0 0.689865 -3.107882 0.881636 17 1 0 0.689865 -3.107882 -0.881636 --------------------------------------------------------------------- Rotational constants (GHZ): 7.8380155 1.2579957 1.1139386 Standard basis: 6-31G(d) (6D, 7F) There are 89 symmetry adapted cartesian basis functions of A' symmetry. There are 36 symmetry adapted cartesian basis functions of A" symmetry. There are 89 symmetry adapted basis functions of A' symmetry. There are 36 symmetry adapted basis functions of A" symmetry. 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 311.4715487216 Hartrees. NAtoms= 17 NActive= 17 NUniq= 13 SFac= 1.71D+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= 125 RedAO= T EigKep= 4.90D-03 NBF= 89 36 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 89 36 Initial guess from the checkpoint file: "/scratch/webmo-13362/324302/Gau-24111.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 0.000000 0.000000 -0.007527 Ang= -0.86 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") 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. 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) = -347.022117852 A.U. after 10 cycles NFock= 10 Conv=0.70D-08 -V/T= 2.0094 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 0.000295883 0.000000000 0.001612172 2 6 0.000075474 0.000000000 -0.001963103 3 6 -0.000727576 0.000000000 -0.000356528 4 8 -0.000784180 0.000000000 -0.000943989 5 6 0.000274162 0.000000000 0.000797793 6 6 0.000262197 0.000000000 -0.000569256 7 1 0.000092636 0.000000000 0.000280114 8 1 0.000072927 -0.000012714 -0.000072833 9 1 0.000072927 0.000012714 -0.000072833 10 1 0.000255685 -0.000047933 0.000149010 11 1 0.000255685 0.000047933 0.000149010 12 8 -0.000455796 0.000000000 0.000710999 13 1 0.000089473 0.000150128 0.000295715 14 1 0.000089473 -0.000150128 0.000295715 15 1 0.000068534 0.000000000 -0.000029756 16 1 0.000031248 0.000107569 -0.000141116 17 1 0.000031248 -0.000107569 -0.000141116 ------------------------------------------------------------------- Cartesian Forces: Max 0.001963103 RMS 0.000466972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001450051 RMS 0.000312904 Search for a local minimum. Step number 4 out of a maximum of 83 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 4 DE= -1.93D-04 DEPred=-2.14D-04 R= 9.03D-01 TightC=F SS= 1.41D+00 RLast= 5.66D-02 DXNew= 8.4853D-01 1.6971D-01 Trust test= 9.03D-01 RLast= 5.66D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00269 0.00369 Eigenvalues --- 0.00369 0.03834 0.04875 0.05082 0.05444 Eigenvalues --- 0.05474 0.05484 0.05583 0.05789 0.08668 Eigenvalues --- 0.11177 0.12842 0.13486 0.15430 0.16000 Eigenvalues --- 0.16000 0.16001 0.16006 0.16342 0.21542 Eigenvalues --- 0.22316 0.23903 0.25017 0.26514 0.27463 Eigenvalues --- 0.28623 0.29155 0.34603 0.34682 0.34796 Eigenvalues --- 0.34812 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.36460 0.38514 0.85975 RFO step: Lambda=-2.16665123D-05 EMin= 2.36824121D-03 Quartic linear search produced a step of -0.07258. Iteration 1 RMS(Cart)= 0.00199400 RMS(Int)= 0.00000300 Iteration 2 RMS(Cart)= 0.00000278 RMS(Int)= 0.00000217 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000217 ClnCor: largest displacement from symmetrization is 1.60D-09 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89163 -0.00135 0.00030 -0.00487 -0.00456 2.88707 R2 2.06914 -0.00006 -0.00001 -0.00013 -0.00014 2.06901 R3 2.06688 0.00016 -0.00008 0.00055 0.00047 2.06736 R4 2.06688 0.00016 -0.00008 0.00055 0.00047 2.06736 R5 2.86970 -0.00062 -0.00071 -0.00079 -0.00151 2.86819 R6 2.07359 0.00020 -0.00006 0.00066 0.00060 2.07419 R7 2.07359 0.00020 -0.00006 0.00066 0.00060 2.07419 R8 2.55688 -0.00025 -0.00086 0.00060 -0.00026 2.55662 R9 2.29161 -0.00080 -0.00068 0.00008 -0.00059 2.29101 R10 2.72822 0.00145 0.00049 0.00311 0.00360 2.73182 R11 2.86908 -0.00048 0.00041 -0.00230 -0.00189 2.86719 R12 2.06893 0.00011 -0.00011 0.00050 0.00039 2.06932 R13 2.06893 0.00011 -0.00011 0.00050 0.00039 2.06932 R14 2.06968 0.00020 0.00007 0.00040 0.00048 2.07016 R15 2.06899 -0.00007 -0.00008 -0.00003 -0.00012 2.06888 R16 2.06899 -0.00007 -0.00008 -0.00003 -0.00012 2.06888 A1 1.92677 0.00001 -0.00021 0.00028 0.00007 1.92684 A2 1.93643 0.00010 -0.00029 0.00116 0.00087 1.93730 A3 1.93643 0.00010 -0.00029 0.00116 0.00087 1.93730 A4 1.89382 -0.00007 0.00022 -0.00088 -0.00067 1.89315 A5 1.89382 -0.00007 0.00022 -0.00088 -0.00067 1.89315 A6 1.87496 -0.00008 0.00040 -0.00096 -0.00056 1.87440 A7 1.96888 -0.00018 -0.00079 0.00036 -0.00042 1.96846 A8 1.94180 0.00024 -0.00047 0.00284 0.00237 1.94417 A9 1.94180 0.00024 -0.00047 0.00284 0.00237 1.94417 A10 1.88237 -0.00012 0.00027 -0.00218 -0.00191 1.88046 A11 1.88237 -0.00012 0.00027 -0.00218 -0.00191 1.88046 A12 1.84067 -0.00007 0.00136 -0.00211 -0.00075 1.83991 A13 1.93310 0.00064 0.00006 0.00216 0.00222 1.93533 A14 2.19156 0.00000 -0.00022 0.00047 0.00026 2.19181 A15 2.15853 -0.00063 0.00016 -0.00264 -0.00248 2.15605 A16 2.02346 0.00012 -0.00015 0.00049 0.00034 2.02380 A17 1.87489 0.00034 0.00056 0.00086 0.00142 1.87630 A18 1.89888 0.00006 0.00058 0.00062 0.00120 1.90008 A19 1.89888 0.00006 0.00058 0.00062 0.00120 1.90008 A20 1.95689 -0.00025 -0.00078 -0.00058 -0.00135 1.95554 A21 1.95689 -0.00025 -0.00078 -0.00058 -0.00135 1.95554 A22 1.87620 0.00006 -0.00010 -0.00086 -0.00095 1.87525 A23 1.91584 0.00034 0.00049 0.00114 0.00163 1.91747 A24 1.93654 -0.00012 -0.00046 0.00010 -0.00036 1.93618 A25 1.93654 -0.00012 -0.00046 0.00010 -0.00036 1.93618 A26 1.89177 -0.00010 0.00020 -0.00080 -0.00060 1.89117 A27 1.89177 -0.00010 0.00020 -0.00080 -0.00060 1.89117 A28 1.89016 0.00010 0.00005 0.00022 0.00027 1.89043 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.02344 -0.00011 -0.00055 -0.00050 -0.00105 -1.02448 D3 1.02344 0.00011 0.00055 0.00050 0.00105 1.02448 D4 -1.04143 -0.00001 -0.00006 -0.00016 -0.00022 -1.04165 D5 1.07673 -0.00012 -0.00060 -0.00066 -0.00127 1.07547 D6 3.12360 0.00009 0.00049 0.00034 0.00083 3.12443 D7 1.04143 0.00001 0.00006 0.00016 0.00022 1.04165 D8 -3.12360 -0.00009 -0.00049 -0.00034 -0.00083 -3.12443 D9 -1.07673 0.00012 0.00060 0.00066 0.00127 -1.07547 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 0.99006 -0.00010 0.00092 -0.00229 -0.00137 0.98869 D13 -2.15154 -0.00010 0.00092 -0.00229 -0.00137 -2.15290 D14 -0.99006 0.00010 -0.00092 0.00229 0.00137 -0.98869 D15 2.15154 0.00010 -0.00092 0.00229 0.00137 2.15290 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -1.01956 -0.00007 -0.00027 0.00017 -0.00010 -1.01965 D20 1.01956 0.00007 0.00027 -0.00017 0.00010 1.01965 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 -1.05106 0.00002 0.00027 -0.00020 0.00007 -1.05099 D23 1.05106 -0.00002 -0.00027 0.00020 -0.00007 1.05099 D24 1.05626 -0.00014 -0.00061 -0.00098 -0.00159 1.05467 D25 -3.13640 -0.00013 -0.00034 -0.00118 -0.00152 -3.13791 D26 -1.03427 -0.00016 -0.00088 -0.00077 -0.00166 -1.03593 D27 -1.05626 0.00014 0.00061 0.00098 0.00159 -1.05467 D28 1.03427 0.00016 0.00088 0.00077 0.00166 1.03593 D29 3.13640 0.00013 0.00034 0.00118 0.00152 3.13791 Item Value Threshold Converged? Maximum Force 0.001450 0.000450 NO RMS Force 0.000313 0.000300 NO Maximum Displacement 0.006851 0.001800 NO RMS Displacement 0.001993 0.001200 NO Predicted change in Energy=-1.200374D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002673 0.000000 0.108428 2 6 0 0.174884 0.000000 1.626462 3 6 0 1.631564 0.000000 2.052767 4 8 0 1.739446 0.000000 3.401365 5 6 0 3.085567 0.000000 3.928397 6 6 0 2.982979 0.000000 5.442179 7 1 0 3.985762 0.000000 5.883204 8 1 0 2.449789 0.887472 5.798118 9 1 0 2.449789 -0.887472 5.798118 10 1 0 3.613118 -0.882770 3.552216 11 1 0 3.613118 0.882770 3.552216 12 8 0 2.585529 0.000000 1.304603 13 1 0 -0.307571 0.873234 2.084127 14 1 0 -0.307571 -0.873234 2.084127 15 1 0 -1.060009 0.000000 -0.155109 16 1 0 0.470770 0.881658 -0.339229 17 1 0 0.470770 -0.881658 -0.339229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527771 0.000000 3 C 2.536482 1.517779 0.000000 4 O 3.722877 2.366038 1.352906 0.000000 5 C 4.908808 3.710927 2.373207 1.445615 0.000000 6 C 6.109920 4.737625 3.648895 2.389831 1.517253 7 H 7.015201 5.713375 4.496053 3.347456 2.152120 8 H 6.256881 4.833789 3.935068 2.652663 2.165104 9 H 6.256881 4.833789 3.935068 2.652663 2.165104 10 H 5.066979 4.038473 2.637079 2.076700 1.095037 11 H 5.066979 4.038473 2.637079 2.076700 1.095037 12 O 2.846397 2.432037 1.212352 2.261033 2.671018 13 H 2.182241 1.097614 2.126914 2.586103 3.959451 14 H 2.182241 1.097614 2.126914 2.586103 3.959451 15 H 1.094872 2.167707 3.481276 4.526086 5.819005 16 H 1.093998 2.174583 2.801144 4.047086 5.082039 17 H 1.093998 2.174583 2.801144 4.047086 5.082039 6 7 8 9 10 6 C 0.000000 7 H 1.095481 0.000000 8 H 1.094802 1.775967 0.000000 9 H 1.094802 1.775967 1.774945 0.000000 10 H 2.179063 2.520248 3.087259 2.529314 0.000000 11 H 2.179063 2.520248 2.529314 3.087259 1.765540 12 O 4.156621 4.787927 4.582327 4.582327 2.624307 13 H 4.781920 5.798985 4.625686 4.949430 4.539894 14 H 4.781920 5.798985 4.949430 4.625686 4.186547 15 H 6.904736 7.868992 6.967583 6.967583 6.030063 16 H 6.364997 7.200775 6.448533 6.686806 5.303857 17 H 6.364997 7.200775 6.686806 6.448533 5.001769 11 12 13 14 15 11 H 0.000000 12 O 2.624307 0.000000 13 H 4.186547 3.120933 0.000000 14 H 4.539894 3.120933 1.746469 0.000000 15 H 6.030063 3.926920 2.518507 2.518507 0.000000 16 H 5.001769 2.819877 2.545298 3.091620 1.776093 17 H 5.303857 2.819877 3.091620 2.545298 1.776093 16 17 16 H 0.000000 17 H 1.763316 0.000000 Stoichiometry C5H10O2 Framework group CS[SG(C5H2O2),X(H8)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.218548 -2.762807 0.000000 2 6 0 1.345611 -1.240329 0.000000 3 6 0 0.000000 -0.538199 0.000000 4 8 0 0.157122 0.805553 0.000000 5 6 0 -1.060412 1.584922 0.000000 6 6 0 -0.664653 3.049651 0.000000 7 1 0 -1.562207 3.677724 0.000000 8 1 0 -0.072299 3.294806 0.887472 9 1 0 -0.072299 3.294806 -0.887472 10 1 0 -1.651182 1.318815 -0.882770 11 1 0 -1.651182 1.318815 0.882770 12 8 0 -1.081526 -1.086013 0.000000 13 1 0 1.908036 -0.885510 0.873234 14 1 0 1.908036 -0.885510 -0.873234 15 1 0 2.209455 -3.228475 0.000000 16 1 0 0.672155 -3.110609 0.881658 17 1 0 0.672155 -3.110609 -0.881658 --------------------------------------------------------------------- Rotational constants (GHZ): 7.8552156 1.2577259 1.1140723 Standard basis: 6-31G(d) (6D, 7F) There are 89 symmetry adapted cartesian basis functions of A' symmetry. There are 36 symmetry adapted cartesian basis functions of A" symmetry. There are 89 symmetry adapted basis functions of A' symmetry. There are 36 symmetry adapted basis functions of A" symmetry. 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 311.5091333663 Hartrees. NAtoms= 17 NActive= 17 NUniq= 13 SFac= 1.71D+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= 125 RedAO= T EigKep= 4.89D-03 NBF= 89 36 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 89 36 Initial guess from the checkpoint file: "/scratch/webmo-13362/324302/Gau-24111.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000000 0.000000 0.002410 Ang= 0.28 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") 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) = -347.022131620 A.U. after 8 cycles NFock= 8 Conv=0.54D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000061855 0.000000000 0.000358700 2 6 0.000104268 0.000000000 -0.000348962 3 6 0.000101769 0.000000000 0.000173194 4 8 -0.000182975 0.000000000 -0.000019058 5 6 0.000187553 0.000000000 -0.000020271 6 6 -0.000074306 0.000000000 -0.000045425 7 1 0.000009795 0.000000000 0.000031349 8 1 0.000010104 -0.000005120 0.000023429 9 1 0.000010104 0.000005120 0.000023429 10 1 -0.000062132 0.000025424 -0.000014422 11 1 -0.000062132 -0.000025424 -0.000014422 12 8 -0.000099307 0.000000000 -0.000112648 13 1 0.000006045 0.000034203 0.000053912 14 1 0.000006045 -0.000034203 0.000053912 15 1 -0.000006765 0.000000000 -0.000083369 16 1 -0.000004961 -0.000002607 -0.000029674 17 1 -0.000004961 0.000002607 -0.000029674 ------------------------------------------------------------------- Cartesian Forces: Max 0.000358700 RMS 0.000092245 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000225599 RMS 0.000053571 Search for a local minimum. Step number 5 out of a maximum of 83 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= -1.38D-05 DEPred=-1.20D-05 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 1.08D-02 DXNew= 8.4853D-01 3.2543D-02 Trust test= 1.15D+00 RLast= 1.08D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.00269 0.00369 Eigenvalues --- 0.00369 0.03834 0.04893 0.05073 0.05440 Eigenvalues --- 0.05472 0.05480 0.05574 0.05838 0.08153 Eigenvalues --- 0.11268 0.12841 0.13492 0.15106 0.15997 Eigenvalues --- 0.16000 0.16000 0.16074 0.16365 0.21474 Eigenvalues --- 0.22310 0.23560 0.25144 0.26221 0.27643 Eigenvalues --- 0.28677 0.28900 0.34568 0.34679 0.34777 Eigenvalues --- 0.34810 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34853 0.36962 0.38524 0.86239 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-4.55136758D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.04431 -0.04431 Iteration 1 RMS(Cart)= 0.00067057 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000011 ClnCor: largest displacement from symmetrization is 8.35D-10 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88707 -0.00023 -0.00020 -0.00091 -0.00111 2.88596 R2 2.06901 0.00003 -0.00001 0.00009 0.00008 2.06909 R3 2.06736 0.00001 0.00002 0.00003 0.00005 2.06741 R4 2.06736 0.00001 0.00002 0.00003 0.00005 2.06741 R5 2.86819 -0.00014 -0.00007 -0.00043 -0.00049 2.86769 R6 2.07419 0.00005 0.00003 0.00016 0.00018 2.07438 R7 2.07419 0.00005 0.00003 0.00016 0.00018 2.07438 R8 2.55662 -0.00006 -0.00001 -0.00012 -0.00013 2.55649 R9 2.29101 -0.00001 -0.00003 0.00006 0.00003 2.29104 R10 2.73182 0.00002 0.00016 0.00006 0.00022 2.73204 R11 2.86719 0.00003 -0.00008 0.00005 -0.00003 2.86716 R12 2.06932 -0.00004 0.00002 -0.00012 -0.00010 2.06922 R13 2.06932 -0.00004 0.00002 -0.00012 -0.00010 2.06922 R14 2.07016 0.00002 0.00002 0.00007 0.00009 2.07025 R15 2.06888 0.00000 -0.00001 0.00000 -0.00001 2.06887 R16 2.06888 0.00000 -0.00001 0.00000 -0.00001 2.06887 A1 1.92684 0.00010 0.00000 0.00074 0.00074 1.92758 A2 1.93730 0.00002 0.00004 0.00012 0.00016 1.93746 A3 1.93730 0.00002 0.00004 0.00012 0.00016 1.93746 A4 1.89315 -0.00006 -0.00003 -0.00035 -0.00038 1.89277 A5 1.89315 -0.00006 -0.00003 -0.00035 -0.00038 1.89277 A6 1.87440 -0.00003 -0.00002 -0.00032 -0.00034 1.87406 A7 1.96846 -0.00004 -0.00002 -0.00012 -0.00014 1.96832 A8 1.94417 0.00004 0.00010 0.00045 0.00055 1.94472 A9 1.94417 0.00004 0.00010 0.00045 0.00055 1.94472 A10 1.88046 -0.00002 -0.00008 -0.00033 -0.00042 1.88005 A11 1.88046 -0.00002 -0.00008 -0.00033 -0.00042 1.88005 A12 1.83991 -0.00002 -0.00003 -0.00016 -0.00019 1.83972 A13 1.93533 -0.00002 0.00010 -0.00008 0.00002 1.93534 A14 2.19181 -0.00017 0.00001 -0.00069 -0.00068 2.19114 A15 2.15605 0.00018 -0.00011 0.00077 0.00066 2.15670 A16 2.02380 -0.00017 0.00001 -0.00061 -0.00060 2.02320 A17 1.87630 0.00001 0.00006 -0.00005 0.00001 1.87631 A18 1.90008 -0.00004 0.00005 -0.00047 -0.00041 1.89967 A19 1.90008 -0.00004 0.00005 -0.00047 -0.00041 1.89967 A20 1.95554 0.00003 -0.00006 0.00038 0.00032 1.95586 A21 1.95554 0.00003 -0.00006 0.00038 0.00032 1.95586 A22 1.87525 0.00000 -0.00004 0.00017 0.00013 1.87538 A23 1.91747 0.00002 0.00007 0.00006 0.00013 1.91760 A24 1.93618 0.00003 -0.00002 0.00023 0.00022 1.93639 A25 1.93618 0.00003 -0.00002 0.00023 0.00022 1.93639 A26 1.89117 -0.00003 -0.00003 -0.00024 -0.00027 1.89090 A27 1.89117 -0.00003 -0.00003 -0.00024 -0.00027 1.89090 A28 1.89043 -0.00002 0.00001 -0.00007 -0.00005 1.89038 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.02448 -0.00002 -0.00005 -0.00019 -0.00024 -1.02472 D3 1.02448 0.00002 0.00005 0.00019 0.00024 1.02472 D4 -1.04165 0.00001 -0.00001 0.00012 0.00011 -1.04153 D5 1.07547 -0.00001 -0.00006 -0.00007 -0.00013 1.07534 D6 3.12443 0.00002 0.00004 0.00031 0.00035 3.12478 D7 1.04165 -0.00001 0.00001 -0.00012 -0.00011 1.04153 D8 -3.12443 -0.00002 -0.00004 -0.00031 -0.00035 -3.12478 D9 -1.07547 0.00001 0.00006 0.00007 0.00013 -1.07534 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 0.98869 -0.00002 -0.00006 -0.00025 -0.00031 0.98838 D13 -2.15290 -0.00002 -0.00006 -0.00025 -0.00031 -2.15322 D14 -0.98869 0.00002 0.00006 0.00025 0.00031 -0.98838 D15 2.15290 0.00002 0.00006 0.00025 0.00031 2.15322 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -1.01965 0.00002 0.00000 0.00016 0.00015 -1.01950 D20 1.01965 -0.00002 0.00000 -0.00016 -0.00015 1.01950 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 -1.05099 -0.00001 0.00000 -0.00011 -0.00011 -1.05110 D23 1.05099 0.00001 0.00000 0.00011 0.00011 1.05110 D24 1.05467 0.00002 -0.00007 0.00038 0.00031 1.05498 D25 -3.13791 0.00002 -0.00007 0.00027 0.00020 -3.13771 D26 -1.03593 0.00003 -0.00007 0.00050 0.00042 -1.03551 D27 -1.05467 -0.00002 0.00007 -0.00038 -0.00031 -1.05498 D28 1.03593 -0.00003 0.00007 -0.00050 -0.00042 1.03551 D29 3.13791 -0.00002 0.00007 -0.00027 -0.00020 3.13771 Item Value Threshold Converged? Maximum Force 0.000226 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.001761 0.001800 YES RMS Displacement 0.000671 0.001200 YES Predicted change in Energy=-5.297867D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5278 -DE/DX = -0.0002 ! ! R2 R(1,15) 1.0949 -DE/DX = 0.0 ! ! R3 R(1,16) 1.094 -DE/DX = 0.0 ! ! R4 R(1,17) 1.094 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5178 -DE/DX = -0.0001 ! ! R6 R(2,13) 1.0976 -DE/DX = 0.0 ! ! R7 R(2,14) 1.0976 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3529 -DE/DX = -0.0001 ! ! R9 R(3,12) 1.2124 -DE/DX = 0.0 ! ! R10 R(4,5) 1.4456 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5173 -DE/DX = 0.0 ! ! R12 R(5,10) 1.095 -DE/DX = 0.0 ! ! R13 R(5,11) 1.095 -DE/DX = 0.0 ! ! R14 R(6,7) 1.0955 -DE/DX = 0.0 ! ! R15 R(6,8) 1.0948 -DE/DX = 0.0 ! ! R16 R(6,9) 1.0948 -DE/DX = 0.0 ! ! A1 A(2,1,15) 110.4001 -DE/DX = 0.0001 ! ! A2 A(2,1,16) 110.9992 -DE/DX = 0.0 ! ! A3 A(2,1,17) 110.9992 -DE/DX = 0.0 ! ! A4 A(15,1,16) 108.4698 -DE/DX = -0.0001 ! ! A5 A(15,1,17) 108.4698 -DE/DX = -0.0001 ! ! A6 A(16,1,17) 107.3954 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.7845 -DE/DX = 0.0 ! ! A8 A(1,2,13) 111.3928 -DE/DX = 0.0 ! ! A9 A(1,2,14) 111.3928 -DE/DX = 0.0 ! ! A10 A(3,2,13) 107.7425 -DE/DX = 0.0 ! ! A11 A(3,2,14) 107.7425 -DE/DX = 0.0 ! ! A12 A(13,2,14) 105.4192 -DE/DX = 0.0 ! ! A13 A(2,3,4) 110.886 -DE/DX = 0.0 ! ! A14 A(2,3,12) 125.5817 -DE/DX = -0.0002 ! ! A15 A(4,3,12) 123.5323 -DE/DX = 0.0002 ! ! A16 A(3,4,5) 115.955 -DE/DX = -0.0002 ! ! A17 A(4,5,6) 107.5043 -DE/DX = 0.0 ! ! A18 A(4,5,10) 108.8666 -DE/DX = 0.0 ! ! A19 A(4,5,11) 108.8666 -DE/DX = 0.0 ! ! A20 A(6,5,10) 112.0442 -DE/DX = 0.0 ! ! A21 A(6,5,11) 112.0442 -DE/DX = 0.0 ! ! A22 A(10,5,11) 107.444 -DE/DX = 0.0 ! ! A23 A(5,6,7) 109.863 -DE/DX = 0.0 ! ! A24 A(5,6,8) 110.9347 -DE/DX = 0.0 ! ! A25 A(5,6,9) 110.9347 -DE/DX = 0.0 ! ! A26 A(7,6,8) 108.356 -DE/DX = 0.0 ! ! A27 A(7,6,9) 108.356 -DE/DX = 0.0 ! ! A28 A(8,6,9) 108.3138 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(15,1,2,13) -58.6984 -DE/DX = 0.0 ! ! D3 D(15,1,2,14) 58.6984 -DE/DX = 0.0 ! ! D4 D(16,1,2,3) -59.6819 -DE/DX = 0.0 ! ! D5 D(16,1,2,13) 61.6197 -DE/DX = 0.0 ! ! D6 D(16,1,2,14) 179.0166 -DE/DX = 0.0 ! ! D7 D(17,1,2,3) 59.6819 -DE/DX = 0.0 ! ! D8 D(17,1,2,13) -179.0166 -DE/DX = 0.0 ! ! D9 D(17,1,2,14) -61.6197 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D11 D(1,2,3,12) 0.0 -DE/DX = 0.0 ! ! D12 D(13,2,3,4) 56.6477 -DE/DX = 0.0 ! ! D13 D(13,2,3,12) -123.3523 -DE/DX = 0.0 ! ! D14 D(14,2,3,4) -56.6477 -DE/DX = 0.0 ! ! D15 D(14,2,3,12) 123.3523 -DE/DX = 0.0 ! ! D16 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D17 D(12,3,4,5) 0.0 -DE/DX = 0.0 ! ! D18 D(3,4,5,6) 180.0 -DE/DX = 0.0 ! ! D19 D(3,4,5,10) -58.4218 -DE/DX = 0.0 ! ! D20 D(3,4,5,11) 58.4218 -DE/DX = 0.0 ! ! D21 D(4,5,6,7) 180.0 -DE/DX = 0.0 ! ! D22 D(4,5,6,8) -60.2174 -DE/DX = 0.0 ! ! D23 D(4,5,6,9) 60.2174 -DE/DX = 0.0 ! ! D24 D(10,5,6,7) 60.4282 -DE/DX = 0.0 ! ! D25 D(10,5,6,8) -179.7892 -DE/DX = 0.0 ! ! D26 D(10,5,6,9) -59.3544 -DE/DX = 0.0 ! ! D27 D(11,5,6,7) -60.4282 -DE/DX = 0.0 ! ! D28 D(11,5,6,8) 59.3544 -DE/DX = 0.0 ! ! D29 D(11,5,6,9) 179.7892 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002673 0.000000 0.108428 2 6 0 0.174884 0.000000 1.626462 3 6 0 1.631564 0.000000 2.052767 4 8 0 1.739446 0.000000 3.401365 5 6 0 3.085567 0.000000 3.928397 6 6 0 2.982979 0.000000 5.442179 7 1 0 3.985762 0.000000 5.883204 8 1 0 2.449789 0.887472 5.798118 9 1 0 2.449789 -0.887472 5.798118 10 1 0 3.613118 -0.882770 3.552216 11 1 0 3.613118 0.882770 3.552216 12 8 0 2.585529 0.000000 1.304603 13 1 0 -0.307571 0.873234 2.084127 14 1 0 -0.307571 -0.873234 2.084127 15 1 0 -1.060009 0.000000 -0.155109 16 1 0 0.470770 0.881658 -0.339229 17 1 0 0.470770 -0.881658 -0.339229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527771 0.000000 3 C 2.536482 1.517779 0.000000 4 O 3.722877 2.366038 1.352906 0.000000 5 C 4.908808 3.710927 2.373207 1.445615 0.000000 6 C 6.109920 4.737625 3.648895 2.389831 1.517253 7 H 7.015201 5.713375 4.496053 3.347456 2.152120 8 H 6.256881 4.833789 3.935068 2.652663 2.165104 9 H 6.256881 4.833789 3.935068 2.652663 2.165104 10 H 5.066979 4.038473 2.637079 2.076700 1.095037 11 H 5.066979 4.038473 2.637079 2.076700 1.095037 12 O 2.846397 2.432037 1.212352 2.261033 2.671018 13 H 2.182241 1.097614 2.126914 2.586103 3.959451 14 H 2.182241 1.097614 2.126914 2.586103 3.959451 15 H 1.094872 2.167707 3.481276 4.526086 5.819005 16 H 1.093998 2.174583 2.801144 4.047086 5.082039 17 H 1.093998 2.174583 2.801144 4.047086 5.082039 6 7 8 9 10 6 C 0.000000 7 H 1.095481 0.000000 8 H 1.094802 1.775967 0.000000 9 H 1.094802 1.775967 1.774945 0.000000 10 H 2.179063 2.520248 3.087259 2.529314 0.000000 11 H 2.179063 2.520248 2.529314 3.087259 1.765540 12 O 4.156621 4.787927 4.582327 4.582327 2.624307 13 H 4.781920 5.798985 4.625686 4.949430 4.539894 14 H 4.781920 5.798985 4.949430 4.625686 4.186547 15 H 6.904736 7.868992 6.967583 6.967583 6.030063 16 H 6.364997 7.200775 6.448533 6.686806 5.303857 17 H 6.364997 7.200775 6.686806 6.448533 5.001769 11 12 13 14 15 11 H 0.000000 12 O 2.624307 0.000000 13 H 4.186547 3.120933 0.000000 14 H 4.539894 3.120933 1.746469 0.000000 15 H 6.030063 3.926920 2.518507 2.518507 0.000000 16 H 5.001769 2.819877 2.545298 3.091620 1.776093 17 H 5.303857 2.819877 3.091620 2.545298 1.776093 16 17 16 H 0.000000 17 H 1.763316 0.000000 Stoichiometry C5H10O2 Framework group CS[SG(C5H2O2),X(H8)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.218548 -2.762807 0.000000 2 6 0 1.345611 -1.240329 0.000000 3 6 0 0.000000 -0.538199 0.000000 4 8 0 0.157122 0.805553 0.000000 5 6 0 -1.060412 1.584922 0.000000 6 6 0 -0.664653 3.049651 0.000000 7 1 0 -1.562207 3.677724 0.000000 8 1 0 -0.072299 3.294806 0.887472 9 1 0 -0.072299 3.294806 -0.887472 10 1 0 -1.651182 1.318815 -0.882770 11 1 0 -1.651182 1.318815 0.882770 12 8 0 -1.081526 -1.086013 0.000000 13 1 0 1.908036 -0.885510 0.873234 14 1 0 1.908036 -0.885510 -0.873234 15 1 0 2.209455 -3.228475 0.000000 16 1 0 0.672155 -3.110609 0.881658 17 1 0 0.672155 -3.110609 -0.881658 --------------------------------------------------------------------- Rotational constants (GHZ): 7.8552156 1.2577259 1.1140723 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') Virtual (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.18443 -19.13072 -10.30854 -10.24147 -10.19815 Alpha occ. eigenvalues -- -10.18577 -10.17732 -1.09418 -1.00748 -0.79057 Alpha occ. eigenvalues -- -0.76058 -0.66710 -0.61611 -0.55768 -0.49478 Alpha occ. eigenvalues -- -0.49319 -0.45878 -0.45749 -0.41027 -0.40332 Alpha occ. eigenvalues -- -0.40059 -0.36991 -0.36701 -0.36246 -0.34416 Alpha occ. eigenvalues -- -0.34343 -0.29545 -0.26627 Alpha virt. eigenvalues -- 0.01805 0.09705 0.10788 0.12817 0.14642 Alpha virt. eigenvalues -- 0.15089 0.15611 0.15873 0.16795 0.17819 Alpha virt. eigenvalues -- 0.19013 0.20491 0.23021 0.23540 0.25757 Alpha virt. eigenvalues -- 0.30938 0.36722 0.52177 0.52502 0.52869 Alpha virt. eigenvalues -- 0.53822 0.54070 0.55919 0.57526 0.59201 Alpha virt. eigenvalues -- 0.64378 0.65933 0.67436 0.67900 0.73156 Alpha virt. eigenvalues -- 0.75540 0.77764 0.82064 0.84542 0.86141 Alpha virt. eigenvalues -- 0.87953 0.88306 0.89497 0.90159 0.90619 Alpha virt. eigenvalues -- 0.91499 0.94033 0.95440 0.96990 0.99386 Alpha virt. eigenvalues -- 1.01754 1.08311 1.12573 1.15413 1.25484 Alpha virt. eigenvalues -- 1.36768 1.38230 1.38379 1.41521 1.49672 Alpha virt. eigenvalues -- 1.51295 1.56312 1.60236 1.68881 1.74522 Alpha virt. eigenvalues -- 1.78222 1.79957 1.84383 1.87214 1.90142 Alpha virt. eigenvalues -- 1.90701 1.95159 1.95258 1.99517 2.00673 Alpha virt. eigenvalues -- 2.02947 2.12578 2.13808 2.18291 2.20724 Alpha virt. eigenvalues -- 2.29227 2.30931 2.32839 2.33088 2.34535 Alpha virt. eigenvalues -- 2.41729 2.47339 2.53445 2.62197 2.68418 Alpha virt. eigenvalues -- 2.68636 2.76672 2.95503 3.05057 3.16495 Alpha virt. eigenvalues -- 3.97937 4.12130 4.15537 4.21051 4.32804 Alpha virt. eigenvalues -- 4.41507 4.53154 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.051945 0.343359 -0.034549 0.003237 -0.000209 0.000001 2 C 0.343359 5.200862 0.356580 -0.098609 0.006492 -0.000081 3 C -0.034549 0.356580 4.306688 0.258777 -0.012857 0.004708 4 O 0.003237 -0.098609 0.258777 8.285416 0.195553 -0.044596 5 C -0.000209 0.006492 -0.012857 0.195553 4.809252 0.370672 6 C 0.000001 -0.000081 0.004708 -0.044596 0.370672 5.094774 7 H 0.000000 0.000006 -0.000045 0.002860 -0.030156 0.365603 8 H 0.000000 -0.000017 -0.000064 0.001061 -0.029424 0.373397 9 H 0.000000 -0.000017 -0.000064 0.001061 -0.029424 0.373397 10 H 0.000012 0.000188 -0.004297 -0.034951 0.374996 -0.039421 11 H 0.000012 0.000188 -0.004297 -0.034951 0.374996 -0.039421 12 O 0.005908 -0.082752 0.561829 -0.075911 0.001619 0.000942 13 H -0.032943 0.361046 -0.026024 0.002703 -0.000163 -0.000018 14 H -0.032943 0.361046 -0.026024 0.002703 -0.000163 -0.000018 15 H 0.365499 -0.028651 0.004423 -0.000031 0.000001 0.000000 16 H 0.382756 -0.033317 -0.004006 0.000068 -0.000004 0.000000 17 H 0.382756 -0.033317 -0.004006 0.000068 -0.000004 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000012 0.000012 0.005908 2 C 0.000006 -0.000017 -0.000017 0.000188 0.000188 -0.082752 3 C -0.000045 -0.000064 -0.000064 -0.004297 -0.004297 0.561829 4 O 0.002860 0.001061 0.001061 -0.034951 -0.034951 -0.075911 5 C -0.030156 -0.029424 -0.029424 0.374996 0.374996 0.001619 6 C 0.365603 0.373397 0.373397 -0.039421 -0.039421 0.000942 7 H 0.564594 -0.027340 -0.027340 -0.000120 -0.000120 0.000017 8 H -0.027340 0.553128 -0.030744 0.005036 -0.005739 -0.000011 9 H -0.027340 -0.030744 0.553128 -0.005739 0.005036 -0.000011 10 H -0.000120 0.005036 -0.005739 0.586249 -0.046333 0.006230 11 H -0.000120 -0.005739 0.005036 -0.046333 0.586249 0.006230 12 O 0.000017 -0.000011 -0.000011 0.006230 0.006230 8.045701 13 H 0.000000 0.000002 0.000004 0.000001 -0.000009 0.001046 14 H 0.000000 0.000004 0.000002 -0.000009 0.000001 0.001046 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000413 16 H 0.000000 0.000000 0.000000 0.000000 -0.000003 0.002980 17 H 0.000000 0.000000 0.000000 -0.000003 0.000000 0.002980 13 14 15 16 17 1 C -0.032943 -0.032943 0.365499 0.382756 0.382756 2 C 0.361046 0.361046 -0.028651 -0.033317 -0.033317 3 C -0.026024 -0.026024 0.004423 -0.004006 -0.004006 4 O 0.002703 0.002703 -0.000031 0.000068 0.000068 5 C -0.000163 -0.000163 0.000001 -0.000004 -0.000004 6 C -0.000018 -0.000018 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000002 0.000004 0.000000 0.000000 0.000000 9 H 0.000004 0.000002 0.000000 0.000000 0.000000 10 H 0.000001 -0.000009 0.000000 0.000000 -0.000003 11 H -0.000009 0.000001 0.000000 -0.000003 0.000000 12 O 0.001046 0.001046 0.000413 0.002980 0.002980 13 H 0.554948 -0.030313 -0.002471 -0.003612 0.004515 14 H -0.030313 0.554948 -0.002471 0.004515 -0.003612 15 H -0.002471 -0.002471 0.581095 -0.029888 -0.029888 16 H -0.003612 0.004515 -0.029888 0.546829 -0.028373 17 H 0.004515 -0.003612 -0.029888 -0.028373 0.546829 Mulliken charges: 1 1 C -0.434841 2 C -0.353006 3 C 0.623228 4 O -0.464458 5 C -0.031180 6 C -0.459936 7 H 0.152043 8 H 0.160712 9 H 0.160712 10 H 0.158161 11 H 0.158161 12 O -0.478253 13 H 0.171291 14 H 0.171291 15 H 0.141969 16 H 0.162055 17 H 0.162055 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.031237 2 C -0.010424 3 C 0.623228 4 O -0.464458 5 C 0.285141 6 C 0.013530 12 O -0.478253 Electronic spatial extent (au): = 1087.3181 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1723 Y= 1.4119 Z= 0.0000 Tot= 1.8352 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.2018 YY= -41.3125 ZZ= -41.5412 XY= -5.5681 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1833 YY= 0.7059 ZZ= 0.4773 XY= -5.5681 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5425 YYY= 7.3565 ZZZ= 0.0000 XYY= -1.4729 XXY= 4.0788 XXZ= 0.0000 XZZ= -1.0720 YZZ= -0.1643 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -314.9212 YYYY= -1053.0057 ZZZZ= -64.5533 XXXY= 156.3941 XXXZ= 0.0000 YYYX= 155.8491 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -225.1018 XXZZ= -62.0508 YYZZ= -183.9634 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 57.3398 N-N= 3.115091333663D+02 E-N=-1.432166616509D+03 KE= 3.438093734066D+02 Symmetry A' KE= 3.275265990235D+02 Symmetry A" KE= 1.628277438310D+01 B after Tr= -0.113931 0.000000 0.048580 Rot= 0.999988 0.000000 -0.004875 0.000000 Ang= -0.56 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 O,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 H,6,B6,5,A5,4,D4,0 H,6,B7,5,A6,4,D5,0 H,6,B8,5,A7,4,D6,0 H,5,B9,6,A8,7,D7,0 H,5,B10,6,A9,7,D8,0 O,3,B11,2,A10,1,D9,0 H,2,B12,1,A11,3,D10,0 H,2,B13,1,A12,3,D11,0 H,1,B14,2,A13,3,D12,0 H,1,B15,2,A14,3,D13,0 H,1,B16,2,A15,3,D14,0 Variables: B1=1.52777123 B2=1.51777944 B3=1.35290607 B4=1.44561548 B5=1.51725336 B6=1.09548085 B7=1.09480196 B8=1.09480196 B9=1.09503666 B10=1.09503666 B11=1.21235246 B12=1.09761431 B13=1.09761431 B14=1.09487189 B15=1.0939983 B16=1.0939983 A1=112.78450807 A2=110.8860418 A3=115.95498278 A4=107.50434556 A5=109.86298122 A6=110.93467786 A7=110.93467786 A8=112.04415438 A9=112.04415438 A10=125.58165616 A11=111.39281884 A12=111.39281884 A13=110.40005234 A14=110.9992067 A15=110.9992067 D1=180. D2=180. D3=180. D4=180. D5=-60.21738877 D6=60.21738877 D7=60.42820294 D8=-60.42820294 D9=0. D10=121.30155708 D11=-121.30155708 D12=180. D13=-59.68187033 D14=59.68187033 1\1\GINC-COMPUTE-0-5\FOpt\RB3LYP\6-31G(d)\C5H10O2\AVANAARTSEN\26-Jan-2 019\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\Ethyl propanoate\ \0,1\C,0.0277509294,-0.0000000134,0.091374784\C,0.1999612403,0.0000000 093,1.6094092217\C,1.6566419407,0.0000000065,2.0357140104\O,1.76452374 9,0.000000027,3.3843119294\C,3.1106443865,0.0000000265,3.9113445162\C, 3.0080564049,0.0000000509,5.4251256972\H,4.01083996,0.0000000513,5.866 1511213\H,2.4748669979,0.8874724678,5.7810654373\H,2.4748669863,-0.887 4723478,5.7810654651\H,3.6381954467,-0.8827700018,3.5351633714\H,3.638 1954582,0.8827700361,3.5351633437\O,2.6106066137,-0.0000000114,1.28754 9663\H,-0.2824928298,0.8732342935,2.0670740965\H,-0.2824928412,-0.8732 342542,2.067074124\H,-1.0349309668,-0.0000000106,-0.1721620027\H,0.495 8480326,0.8816580059,-0.3562819081\H,0.4958480211,-0.8816580529,-0.356 2818804\\Version=EM64L-G09RevD.01\State=1-A'\HF=-347.0221316\RMSD=5.40 1e-09\RMSF=9.224e-05\Dipole=-0.3440817,0.,0.6347436\Quadrupole=0.75692 53,0.3548779,-1.1118032,0.,4.093633,0.\PG=CS [SG(C5H2O2),X(H8)]\\@ LIVE PURE, SPEAK TRUE, RIGHT WRONG, FOLLOW THE KING... ELSE, WHEREFORE BORN...... IDYLLS OF THE KING, TENNYSON Job cpu time: 0 days 0 hours 1 minutes 55.2 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Jan 26 18:48:14 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-13362/324302/Gau-24111.chk" ---------------- Ethyl propanoate ---------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0026732161,-0.0000000126,0.1084276214 C,0,0.1748835269,0.0000000101,1.6264620591 C,0,1.6315642274,0.0000000073,2.0527668478 O,0,1.7394460357,0.0000000278,3.4013647668 C,0,3.0855666732,0.0000000273,3.9283973536 C,0,2.9829786915,0.0000000517,5.4421785346 H,0,3.9857622467,0.0000000521,5.8832039588 H,0,2.4497892845,0.8874724685,5.7981182747 H,0,2.449789273,-0.887472347,5.7981183026 H,0,3.6131177333,-0.882770001,3.5522162088 H,0,3.6131177448,0.8827700369,3.5522161811 O,0,2.5855289004,-0.0000000107,1.3046025004 H,0,-0.3075705432,0.8732342943,2.084126934 H,0,-0.3075705545,-0.8732342535,2.0841269614 H,0,-1.0600086801,-0.0000000099,-0.1551091653 H,0,0.4707703193,0.8816580066,-0.3392290707 H,0,0.4707703078,-0.8816580521,-0.339229043 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5278 calculate D2E/DX2 analytically ! ! R2 R(1,15) 1.0949 calculate D2E/DX2 analytically ! ! R3 R(1,16) 1.094 calculate D2E/DX2 analytically ! ! R4 R(1,17) 1.094 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5178 calculate D2E/DX2 analytically ! ! R6 R(2,13) 1.0976 calculate D2E/DX2 analytically ! ! R7 R(2,14) 1.0976 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.3529 calculate D2E/DX2 analytically ! ! R9 R(3,12) 1.2124 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.4456 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.5173 calculate D2E/DX2 analytically ! ! R12 R(5,10) 1.095 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.095 calculate D2E/DX2 analytically ! ! R14 R(6,7) 1.0955 calculate D2E/DX2 analytically ! ! R15 R(6,8) 1.0948 calculate D2E/DX2 analytically ! ! R16 R(6,9) 1.0948 calculate D2E/DX2 analytically ! ! A1 A(2,1,15) 110.4001 calculate D2E/DX2 analytically ! ! A2 A(2,1,16) 110.9992 calculate D2E/DX2 analytically ! ! A3 A(2,1,17) 110.9992 calculate D2E/DX2 analytically ! ! A4 A(15,1,16) 108.4698 calculate D2E/DX2 analytically ! ! A5 A(15,1,17) 108.4698 calculate D2E/DX2 analytically ! ! A6 A(16,1,17) 107.3954 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 112.7845 calculate D2E/DX2 analytically ! ! A8 A(1,2,13) 111.3928 calculate D2E/DX2 analytically ! ! A9 A(1,2,14) 111.3928 calculate D2E/DX2 analytically ! ! A10 A(3,2,13) 107.7425 calculate D2E/DX2 analytically ! ! A11 A(3,2,14) 107.7425 calculate D2E/DX2 analytically ! ! A12 A(13,2,14) 105.4192 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 110.886 calculate D2E/DX2 analytically ! ! A14 A(2,3,12) 125.5817 calculate D2E/DX2 analytically ! ! A15 A(4,3,12) 123.5323 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 115.955 calculate D2E/DX2 analytically ! ! A17 A(4,5,6) 107.5043 calculate D2E/DX2 analytically ! ! A18 A(4,5,10) 108.8666 calculate D2E/DX2 analytically ! ! A19 A(4,5,11) 108.8666 calculate D2E/DX2 analytically ! ! A20 A(6,5,10) 112.0442 calculate D2E/DX2 analytically ! ! A21 A(6,5,11) 112.0442 calculate D2E/DX2 analytically ! ! A22 A(10,5,11) 107.444 calculate D2E/DX2 analytically ! ! A23 A(5,6,7) 109.863 calculate D2E/DX2 analytically ! ! A24 A(5,6,8) 110.9347 calculate D2E/DX2 analytically ! ! A25 A(5,6,9) 110.9347 calculate D2E/DX2 analytically ! ! A26 A(7,6,8) 108.356 calculate D2E/DX2 analytically ! ! A27 A(7,6,9) 108.356 calculate D2E/DX2 analytically ! ! A28 A(8,6,9) 108.3138 calculate D2E/DX2 analytically ! ! D1 D(15,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(15,1,2,13) -58.6984 calculate D2E/DX2 analytically ! ! D3 D(15,1,2,14) 58.6984 calculate D2E/DX2 analytically ! ! D4 D(16,1,2,3) -59.6819 calculate D2E/DX2 analytically ! ! D5 D(16,1,2,13) 61.6197 calculate D2E/DX2 analytically ! ! D6 D(16,1,2,14) 179.0166 calculate D2E/DX2 analytically ! ! D7 D(17,1,2,3) 59.6819 calculate D2E/DX2 analytically ! ! D8 D(17,1,2,13) -179.0166 calculate D2E/DX2 analytically ! ! D9 D(17,1,2,14) -61.6197 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,12) 0.0 calculate D2E/DX2 analytically ! ! D12 D(13,2,3,4) 56.6477 calculate D2E/DX2 analytically ! ! D13 D(13,2,3,12) -123.3523 calculate D2E/DX2 analytically ! ! D14 D(14,2,3,4) -56.6477 calculate D2E/DX2 analytically ! ! D15 D(14,2,3,12) 123.3523 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D17 D(12,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,10) -58.4218 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,11) 58.4218 calculate D2E/DX2 analytically ! ! D21 D(4,5,6,7) 180.0 calculate D2E/DX2 analytically ! ! D22 D(4,5,6,8) -60.2174 calculate D2E/DX2 analytically ! ! D23 D(4,5,6,9) 60.2174 calculate D2E/DX2 analytically ! ! D24 D(10,5,6,7) 60.4282 calculate D2E/DX2 analytically ! ! D25 D(10,5,6,8) -179.7892 calculate D2E/DX2 analytically ! ! D26 D(10,5,6,9) -59.3544 calculate D2E/DX2 analytically ! ! D27 D(11,5,6,7) -60.4282 calculate D2E/DX2 analytically ! ! D28 D(11,5,6,8) 59.3544 calculate D2E/DX2 analytically ! ! D29 D(11,5,6,9) 179.7892 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 0.002673 0.000000 0.108428 2 6 0 0.174884 0.000000 1.626462 3 6 0 1.631564 0.000000 2.052767 4 8 0 1.739446 0.000000 3.401365 5 6 0 3.085567 0.000000 3.928397 6 6 0 2.982979 0.000000 5.442179 7 1 0 3.985762 0.000000 5.883204 8 1 0 2.449789 0.887472 5.798118 9 1 0 2.449789 -0.887472 5.798118 10 1 0 3.613118 -0.882770 3.552216 11 1 0 3.613118 0.882770 3.552216 12 8 0 2.585529 0.000000 1.304603 13 1 0 -0.307571 0.873234 2.084127 14 1 0 -0.307571 -0.873234 2.084127 15 1 0 -1.060009 0.000000 -0.155109 16 1 0 0.470770 0.881658 -0.339229 17 1 0 0.470770 -0.881658 -0.339229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527771 0.000000 3 C 2.536482 1.517779 0.000000 4 O 3.722877 2.366038 1.352906 0.000000 5 C 4.908808 3.710927 2.373207 1.445615 0.000000 6 C 6.109920 4.737625 3.648895 2.389831 1.517253 7 H 7.015201 5.713375 4.496053 3.347456 2.152120 8 H 6.256881 4.833789 3.935068 2.652663 2.165104 9 H 6.256881 4.833789 3.935068 2.652663 2.165104 10 H 5.066979 4.038473 2.637079 2.076700 1.095037 11 H 5.066979 4.038473 2.637079 2.076700 1.095037 12 O 2.846397 2.432037 1.212352 2.261033 2.671018 13 H 2.182241 1.097614 2.126914 2.586103 3.959451 14 H 2.182241 1.097614 2.126914 2.586103 3.959451 15 H 1.094872 2.167707 3.481276 4.526086 5.819005 16 H 1.093998 2.174583 2.801144 4.047086 5.082039 17 H 1.093998 2.174583 2.801144 4.047086 5.082039 6 7 8 9 10 6 C 0.000000 7 H 1.095481 0.000000 8 H 1.094802 1.775967 0.000000 9 H 1.094802 1.775967 1.774945 0.000000 10 H 2.179063 2.520248 3.087259 2.529314 0.000000 11 H 2.179063 2.520248 2.529314 3.087259 1.765540 12 O 4.156621 4.787927 4.582327 4.582327 2.624307 13 H 4.781920 5.798985 4.625686 4.949430 4.539894 14 H 4.781920 5.798985 4.949430 4.625686 4.186547 15 H 6.904736 7.868992 6.967583 6.967583 6.030063 16 H 6.364997 7.200775 6.448533 6.686806 5.303857 17 H 6.364997 7.200775 6.686806 6.448533 5.001769 11 12 13 14 15 11 H 0.000000 12 O 2.624307 0.000000 13 H 4.186547 3.120933 0.000000 14 H 4.539894 3.120933 1.746469 0.000000 15 H 6.030063 3.926920 2.518507 2.518507 0.000000 16 H 5.001769 2.819877 2.545298 3.091620 1.776093 17 H 5.303857 2.819877 3.091620 2.545298 1.776093 16 17 16 H 0.000000 17 H 1.763316 0.000000 Stoichiometry C5H10O2 Framework group CS[SG(C5H2O2),X(H8)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.218548 -2.762807 0.000000 2 6 0 1.345611 -1.240329 0.000000 3 6 0 0.000000 -0.538199 0.000000 4 8 0 0.157122 0.805553 0.000000 5 6 0 -1.060412 1.584922 0.000000 6 6 0 -0.664653 3.049651 0.000000 7 1 0 -1.562207 3.677724 0.000000 8 1 0 -0.072299 3.294806 0.887472 9 1 0 -0.072299 3.294806 -0.887472 10 1 0 -1.651182 1.318815 -0.882770 11 1 0 -1.651182 1.318815 0.882770 12 8 0 -1.081526 -1.086013 0.000000 13 1 0 1.908036 -0.885510 0.873234 14 1 0 1.908036 -0.885510 -0.873234 15 1 0 2.209455 -3.228475 0.000000 16 1 0 0.672155 -3.110609 0.881658 17 1 0 0.672155 -3.110609 -0.881658 --------------------------------------------------------------------- Rotational constants (GHZ): 7.8552156 1.2577259 1.1140723 Standard basis: 6-31G(d) (6D, 7F) There are 89 symmetry adapted cartesian basis functions of A' symmetry. There are 36 symmetry adapted cartesian basis functions of A" symmetry. There are 89 symmetry adapted basis functions of A' symmetry. There are 36 symmetry adapted basis functions of A" symmetry. 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 311.5091333663 Hartrees. NAtoms= 17 NActive= 17 NUniq= 13 SFac= 1.71D+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= 125 RedAO= T EigKep= 4.89D-03 NBF= 89 36 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 89 36 Initial guess from the checkpoint file: "/scratch/webmo-13362/324302/Gau-24111.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') Virtual (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') 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) = -347.022131620 A.U. after 1 cycles NFock= 1 Conv=0.25D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 125 NBasis= 125 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 125 NOA= 28 NOB= 28 NVA= 97 NVB= 97 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 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=11111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 42. 42 vectors produced by pass 0 Test12= 6.47D-15 2.38D-09 XBig12= 3.93D+01 2.66D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 6.47D-15 2.38D-09 XBig12= 1.17D+01 1.38D+00. 42 vectors produced by pass 2 Test12= 6.47D-15 2.38D-09 XBig12= 8.88D-02 3.10D-02. 42 vectors produced by pass 3 Test12= 6.47D-15 2.38D-09 XBig12= 3.56D-04 4.26D-03. 42 vectors produced by pass 4 Test12= 6.47D-15 2.38D-09 XBig12= 4.63D-07 9.85D-05. 25 vectors produced by pass 5 Test12= 6.47D-15 2.38D-09 XBig12= 3.25D-10 2.04D-06. 3 vectors produced by pass 6 Test12= 6.47D-15 2.38D-09 XBig12= 2.38D-13 5.41D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 238 with 42 vectors. Isotropic polarizability for W= 0.000000 58.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') Virtual (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.18443 -19.13072 -10.30854 -10.24147 -10.19815 Alpha occ. eigenvalues -- -10.18577 -10.17732 -1.09418 -1.00748 -0.79057 Alpha occ. eigenvalues -- -0.76058 -0.66710 -0.61611 -0.55768 -0.49478 Alpha occ. eigenvalues -- -0.49319 -0.45878 -0.45749 -0.41027 -0.40332 Alpha occ. eigenvalues -- -0.40059 -0.36991 -0.36701 -0.36246 -0.34416 Alpha occ. eigenvalues -- -0.34343 -0.29545 -0.26627 Alpha virt. eigenvalues -- 0.01805 0.09705 0.10788 0.12817 0.14642 Alpha virt. eigenvalues -- 0.15089 0.15611 0.15873 0.16795 0.17819 Alpha virt. eigenvalues -- 0.19013 0.20491 0.23021 0.23540 0.25757 Alpha virt. eigenvalues -- 0.30938 0.36722 0.52177 0.52502 0.52869 Alpha virt. eigenvalues -- 0.53822 0.54070 0.55919 0.57526 0.59201 Alpha virt. eigenvalues -- 0.64378 0.65933 0.67436 0.67900 0.73156 Alpha virt. eigenvalues -- 0.75540 0.77764 0.82064 0.84542 0.86141 Alpha virt. eigenvalues -- 0.87953 0.88306 0.89497 0.90159 0.90619 Alpha virt. eigenvalues -- 0.91499 0.94033 0.95440 0.96990 0.99386 Alpha virt. eigenvalues -- 1.01754 1.08311 1.12573 1.15413 1.25484 Alpha virt. eigenvalues -- 1.36768 1.38230 1.38379 1.41521 1.49672 Alpha virt. eigenvalues -- 1.51295 1.56312 1.60236 1.68881 1.74522 Alpha virt. eigenvalues -- 1.78222 1.79957 1.84383 1.87214 1.90142 Alpha virt. eigenvalues -- 1.90701 1.95159 1.95258 1.99517 2.00673 Alpha virt. eigenvalues -- 2.02947 2.12578 2.13808 2.18291 2.20724 Alpha virt. eigenvalues -- 2.29227 2.30931 2.32839 2.33088 2.34535 Alpha virt. eigenvalues -- 2.41729 2.47339 2.53445 2.62197 2.68418 Alpha virt. eigenvalues -- 2.68636 2.76672 2.95503 3.05057 3.16495 Alpha virt. eigenvalues -- 3.97937 4.12130 4.15537 4.21051 4.32804 Alpha virt. eigenvalues -- 4.41507 4.53154 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.051945 0.343359 -0.034549 0.003237 -0.000209 0.000001 2 C 0.343359 5.200862 0.356580 -0.098609 0.006492 -0.000081 3 C -0.034549 0.356580 4.306688 0.258778 -0.012857 0.004708 4 O 0.003237 -0.098609 0.258778 8.285416 0.195553 -0.044596 5 C -0.000209 0.006492 -0.012857 0.195553 4.809252 0.370672 6 C 0.000001 -0.000081 0.004708 -0.044596 0.370672 5.094773 7 H 0.000000 0.000006 -0.000045 0.002860 -0.030156 0.365603 8 H 0.000000 -0.000017 -0.000064 0.001061 -0.029424 0.373397 9 H 0.000000 -0.000017 -0.000064 0.001061 -0.029424 0.373397 10 H 0.000012 0.000188 -0.004297 -0.034951 0.374996 -0.039421 11 H 0.000012 0.000188 -0.004297 -0.034951 0.374996 -0.039421 12 O 0.005908 -0.082752 0.561829 -0.075911 0.001619 0.000942 13 H -0.032943 0.361046 -0.026024 0.002703 -0.000163 -0.000018 14 H -0.032943 0.361046 -0.026024 0.002703 -0.000163 -0.000018 15 H 0.365499 -0.028651 0.004423 -0.000031 0.000001 0.000000 16 H 0.382756 -0.033317 -0.004006 0.000068 -0.000004 0.000000 17 H 0.382756 -0.033317 -0.004006 0.000068 -0.000004 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000012 0.000012 0.005908 2 C 0.000006 -0.000017 -0.000017 0.000188 0.000188 -0.082752 3 C -0.000045 -0.000064 -0.000064 -0.004297 -0.004297 0.561829 4 O 0.002860 0.001061 0.001061 -0.034951 -0.034951 -0.075911 5 C -0.030156 -0.029424 -0.029424 0.374996 0.374996 0.001619 6 C 0.365603 0.373397 0.373397 -0.039421 -0.039421 0.000942 7 H 0.564594 -0.027340 -0.027340 -0.000120 -0.000120 0.000017 8 H -0.027340 0.553128 -0.030744 0.005036 -0.005739 -0.000011 9 H -0.027340 -0.030744 0.553128 -0.005739 0.005036 -0.000011 10 H -0.000120 0.005036 -0.005739 0.586249 -0.046333 0.006230 11 H -0.000120 -0.005739 0.005036 -0.046333 0.586249 0.006230 12 O 0.000017 -0.000011 -0.000011 0.006230 0.006230 8.045701 13 H 0.000000 0.000002 0.000004 0.000001 -0.000009 0.001046 14 H 0.000000 0.000004 0.000002 -0.000009 0.000001 0.001046 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000413 16 H 0.000000 0.000000 0.000000 0.000000 -0.000003 0.002980 17 H 0.000000 0.000000 0.000000 -0.000003 0.000000 0.002980 13 14 15 16 17 1 C -0.032943 -0.032943 0.365499 0.382756 0.382756 2 C 0.361046 0.361046 -0.028651 -0.033317 -0.033317 3 C -0.026024 -0.026024 0.004423 -0.004006 -0.004006 4 O 0.002703 0.002703 -0.000031 0.000068 0.000068 5 C -0.000163 -0.000163 0.000001 -0.000004 -0.000004 6 C -0.000018 -0.000018 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000002 0.000004 0.000000 0.000000 0.000000 9 H 0.000004 0.000002 0.000000 0.000000 0.000000 10 H 0.000001 -0.000009 0.000000 0.000000 -0.000003 11 H -0.000009 0.000001 0.000000 -0.000003 0.000000 12 O 0.001046 0.001046 0.000413 0.002980 0.002980 13 H 0.554948 -0.030313 -0.002471 -0.003612 0.004515 14 H -0.030313 0.554948 -0.002471 0.004515 -0.003612 15 H -0.002471 -0.002471 0.581095 -0.029888 -0.029888 16 H -0.003612 0.004515 -0.029888 0.546829 -0.028373 17 H 0.004515 -0.003612 -0.029888 -0.028373 0.546829 Mulliken charges: 1 1 C -0.434841 2 C -0.353006 3 C 0.623228 4 O -0.464458 5 C -0.031180 6 C -0.459935 7 H 0.152042 8 H 0.160712 9 H 0.160712 10 H 0.158160 11 H 0.158160 12 O -0.478253 13 H 0.171291 14 H 0.171291 15 H 0.141969 16 H 0.162055 17 H 0.162055 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.031237 2 C -0.010425 3 C 0.623228 4 O -0.464458 5 C 0.285141 6 C 0.013530 12 O -0.478253 APT charges: 1 1 C 0.083520 2 C 0.007969 3 C 1.110822 4 O -0.915661 5 C 0.560385 6 C 0.051582 7 H -0.017723 8 H -0.009093 9 H -0.009093 10 H -0.052219 11 H -0.052219 12 O -0.687580 13 H -0.014217 14 H -0.014217 15 H -0.029523 16 H -0.006366 17 H -0.006366 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.041265 2 C -0.020466 3 C 1.110822 4 O -0.915661 5 C 0.455946 6 C 0.015673 12 O -0.687580 Electronic spatial extent (au): = 1087.3181 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1723 Y= 1.4119 Z= 0.0000 Tot= 1.8352 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.2018 YY= -41.3126 ZZ= -41.5412 XY= -5.5681 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1833 YY= 0.7059 ZZ= 0.4773 XY= -5.5681 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5424 YYY= 7.3564 ZZZ= 0.0000 XYY= -1.4729 XXY= 4.0788 XXZ= 0.0000 XZZ= -1.0720 YZZ= -0.1643 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -314.9212 YYYY= -1053.0059 ZZZZ= -64.5533 XXXY= 156.3942 XXXZ= 0.0000 YYYX= 155.8492 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -225.1019 XXZZ= -62.0508 YYZZ= -183.9634 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 57.3398 N-N= 3.115091333663D+02 E-N=-1.432166611556D+03 KE= 3.438093716921D+02 Symmetry A' KE= 3.275265978187D+02 Symmetry A" KE= 1.628277387340D+01 Exact polarizability: 58.701 -5.620 71.136 0.000 0.000 46.852 Approx polarizability: 85.108 4.701 83.060 0.000 0.000 66.450 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 --- -4.8996 -0.0013 -0.0010 0.0003 6.0544 7.0821 Low frequencies --- 31.6170 61.8087 132.5126 Diagonal vibrational polarizability: 5.0129377 15.9820833 9.9002648 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A" A" A" Frequencies -- 31.4171 61.8024 132.5024 Red. masses -- 2.0265 3.0329 1.7731 Frc consts -- 0.0012 0.0068 0.0183 IR Inten -- 0.0304 0.2075 3.6227 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.20 0.00 0.00 0.03 0.00 0.00 -0.06 2 6 0.00 0.00 -0.14 0.00 0.00 -0.05 0.00 0.00 -0.07 3 6 0.00 0.00 -0.08 0.00 0.00 -0.01 0.00 0.00 0.08 4 8 0.00 0.00 -0.03 0.00 0.00 0.21 0.00 0.00 0.17 5 6 0.00 0.00 -0.01 0.00 0.00 0.20 0.00 0.00 -0.11 6 6 0.00 0.00 0.12 0.00 0.00 -0.18 0.00 0.00 -0.04 7 1 0.00 0.00 0.14 0.00 0.00 -0.16 0.00 0.00 -0.41 8 1 -0.03 -0.07 0.17 0.16 0.20 -0.34 -0.33 0.05 0.17 9 1 0.03 0.07 0.17 -0.16 -0.20 -0.34 0.33 -0.05 0.17 10 1 0.03 0.07 -0.05 -0.13 -0.20 0.36 0.21 -0.01 -0.25 11 1 -0.03 -0.07 -0.05 0.13 0.20 0.36 -0.21 0.01 -0.25 12 8 0.00 0.00 -0.08 0.00 0.00 -0.18 0.00 0.00 0.05 13 1 0.16 0.20 -0.32 0.06 0.05 -0.12 0.13 0.01 -0.15 14 1 -0.16 -0.20 -0.32 -0.06 -0.05 -0.12 -0.13 -0.01 -0.15 15 1 0.00 0.00 0.08 0.00 0.00 -0.05 0.00 0.00 -0.31 16 1 0.20 0.18 0.40 0.10 0.04 0.11 0.22 -0.02 0.07 17 1 -0.20 -0.18 0.40 -0.10 -0.04 0.11 -0.22 0.02 0.07 4 5 6 A' A" A" Frequencies -- 152.1544 219.4045 263.1016 Red. masses -- 3.2170 1.1257 1.2928 Frc consts -- 0.0439 0.0319 0.0527 IR Inten -- 1.8844 0.6874 1.4327 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 0.06 0.00 0.00 0.00 0.02 0.00 0.00 -0.01 2 6 -0.06 0.08 0.00 0.00 0.00 -0.09 0.00 0.00 -0.03 3 6 -0.13 -0.06 0.00 0.00 0.00 -0.01 0.00 0.00 0.04 4 8 -0.14 -0.06 0.00 0.00 0.00 0.03 0.00 0.00 0.10 5 6 -0.04 0.07 0.00 0.00 0.00 0.02 0.00 0.00 -0.10 6 6 0.23 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 7 1 0.37 0.20 0.00 0.00 0.00 -0.20 0.00 0.00 0.55 8 1 0.29 -0.12 0.00 -0.15 0.06 0.08 0.40 -0.20 -0.21 9 1 0.29 -0.12 0.00 0.15 -0.06 0.08 -0.40 0.20 -0.21 10 1 -0.08 0.16 0.00 0.01 -0.01 0.01 0.14 0.01 -0.19 11 1 -0.08 0.16 0.00 -0.01 0.01 0.01 -0.14 -0.01 -0.19 12 8 -0.11 -0.10 0.00 0.00 0.00 0.03 0.00 0.00 0.01 13 1 -0.11 0.17 0.00 0.05 0.05 -0.14 0.07 0.02 -0.09 14 1 -0.11 0.17 0.00 -0.05 -0.05 -0.14 -0.07 -0.02 -0.09 15 1 0.30 0.24 0.00 0.00 0.00 0.57 0.00 0.00 0.12 16 1 0.28 -0.04 0.00 -0.45 0.11 -0.22 -0.11 0.03 -0.06 17 1 0.28 -0.04 0.00 0.45 -0.11 -0.22 0.11 -0.03 -0.06 7 8 9 A' A' A' Frequencies -- 287.6093 360.8128 455.0813 Red. masses -- 3.6026 3.9398 3.6737 Frc consts -- 0.1756 0.3022 0.4483 IR Inten -- 7.7090 7.9154 4.0798 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 -0.13 0.00 0.02 -0.14 0.00 -0.07 0.22 0.00 2 6 -0.10 -0.10 0.00 0.02 -0.11 0.00 -0.05 0.15 0.00 3 6 -0.07 -0.01 0.00 0.00 -0.06 0.00 -0.09 -0.10 0.00 4 8 0.12 -0.01 0.00 -0.05 0.00 0.00 0.12 -0.14 0.00 5 6 0.11 -0.01 0.00 0.04 0.22 0.00 0.25 -0.05 0.00 6 6 -0.11 0.05 0.00 -0.08 0.31 0.00 -0.04 0.03 0.00 7 1 -0.24 -0.15 0.00 -0.22 0.12 0.00 -0.27 -0.29 0.00 8 1 -0.17 0.18 0.00 -0.15 0.45 0.01 -0.14 0.26 0.01 9 1 -0.17 0.18 0.00 -0.15 0.45 -0.01 -0.14 0.26 -0.01 10 1 0.12 -0.05 0.01 0.01 0.27 0.00 0.23 -0.05 0.01 11 1 0.12 -0.05 -0.01 0.01 0.27 0.00 0.23 -0.05 -0.01 12 8 -0.18 0.20 0.00 0.08 -0.22 0.00 -0.08 -0.13 0.00 13 1 -0.12 -0.04 -0.01 0.03 -0.13 0.00 -0.12 0.23 0.01 14 1 -0.12 -0.04 0.01 0.03 -0.13 0.00 -0.12 0.23 -0.01 15 1 0.35 0.14 0.00 0.04 -0.11 0.00 -0.12 0.13 0.00 16 1 0.33 -0.29 0.01 0.03 -0.15 0.00 -0.11 0.27 -0.01 17 1 0.33 -0.29 -0.01 0.03 -0.15 0.00 -0.11 0.27 0.01 10 11 12 A" A' A" Frequencies -- 577.6657 668.8895 814.7803 Red. masses -- 2.2706 3.9048 1.1938 Frc consts -- 0.4464 1.0293 0.4670 IR Inten -- 2.7157 2.1009 7.6806 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.04 0.01 0.00 0.00 0.00 0.03 2 6 0.00 0.00 0.08 0.35 -0.02 0.00 0.00 0.00 0.06 3 6 0.00 0.00 0.28 0.01 -0.13 0.00 0.00 0.00 -0.09 4 8 0.00 0.00 -0.10 -0.11 -0.16 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.03 0.03 0.00 0.00 0.00 0.06 6 6 0.00 0.00 0.00 0.00 0.07 0.00 0.00 0.00 0.03 7 1 0.00 0.00 -0.01 -0.05 0.00 0.00 0.00 0.00 -0.14 8 1 -0.01 0.00 0.02 -0.03 0.13 0.00 0.13 0.31 -0.14 9 1 0.01 0.00 0.02 -0.03 0.13 0.00 -0.13 -0.31 -0.14 10 1 -0.09 0.01 0.06 -0.07 0.10 0.00 0.22 0.27 -0.18 11 1 0.09 -0.01 0.06 -0.07 0.10 0.00 -0.22 -0.27 -0.18 12 8 0.00 0.00 -0.11 -0.15 0.15 0.00 0.00 0.00 0.02 13 1 0.54 0.08 -0.31 0.29 0.01 0.03 0.11 0.26 -0.12 14 1 -0.54 -0.08 -0.31 0.29 0.01 -0.03 -0.11 -0.26 -0.12 15 1 0.00 0.00 -0.02 -0.21 -0.51 0.00 0.00 0.00 -0.14 16 1 -0.07 -0.14 -0.12 -0.18 0.29 -0.02 -0.05 -0.27 -0.11 17 1 0.07 0.14 -0.12 -0.18 0.29 0.02 0.05 0.27 -0.11 13 14 15 A" A' A' Frequencies -- 821.7863 882.8348 913.3593 Red. masses -- 1.2512 2.6429 3.6278 Frc consts -- 0.4979 1.2137 1.7831 IR Inten -- 3.5351 10.5194 2.4983 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.03 0.04 -0.01 0.00 0.05 -0.16 0.00 2 6 0.00 0.00 0.06 0.06 0.00 0.00 0.12 0.08 0.00 3 6 0.00 0.00 -0.10 -0.08 -0.05 0.00 -0.15 0.11 0.00 4 8 0.00 0.00 0.04 0.22 0.09 0.00 -0.05 0.22 0.00 5 6 0.00 0.00 -0.05 -0.12 0.02 0.00 0.15 0.05 0.00 6 6 0.00 0.00 -0.03 -0.08 0.07 0.00 0.03 -0.18 0.00 7 1 0.00 0.00 0.13 0.30 0.61 0.00 -0.21 -0.52 0.00 8 1 -0.12 -0.29 0.13 0.13 -0.29 -0.04 -0.09 -0.01 0.03 9 1 0.12 0.29 0.13 0.13 -0.29 0.04 -0.09 -0.01 -0.03 10 1 -0.19 -0.26 0.16 0.00 -0.19 -0.01 0.10 0.13 0.00 11 1 0.19 0.26 0.16 0.00 -0.19 0.01 0.10 0.13 0.00 12 8 0.00 0.00 0.03 -0.11 -0.10 0.00 -0.08 -0.11 0.00 13 1 0.09 0.29 -0.12 0.00 0.08 0.01 0.08 0.13 0.00 14 1 -0.09 -0.29 -0.12 0.00 0.08 -0.01 0.08 0.13 0.00 15 1 0.00 0.00 -0.15 -0.09 -0.28 0.00 -0.13 -0.55 0.00 16 1 -0.05 -0.31 -0.12 -0.08 0.13 -0.02 -0.12 0.03 -0.03 17 1 0.05 0.31 -0.12 -0.08 0.13 0.02 -0.12 0.03 0.03 16 17 18 A' A' A' Frequencies -- 1019.2099 1059.7209 1112.8301 Red. masses -- 2.0592 2.4003 2.3971 Frc consts -- 1.2603 1.5881 1.7490 IR Inten -- 0.4932 29.1229 22.6761 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.17 0.00 0.06 -0.01 0.00 -0.15 -0.12 0.00 2 6 -0.07 0.16 0.00 -0.09 -0.01 0.00 0.11 0.21 0.00 3 6 0.04 0.01 0.00 0.06 -0.07 0.00 -0.01 0.00 0.00 4 8 -0.04 -0.06 0.00 0.11 -0.07 0.00 0.05 -0.09 0.00 5 6 0.01 -0.11 0.00 -0.12 0.21 0.00 -0.01 0.11 0.00 6 6 0.01 0.10 0.00 0.00 -0.14 0.00 -0.05 -0.05 0.00 7 1 0.07 0.19 0.00 -0.15 -0.34 0.00 0.03 0.07 0.00 8 1 0.05 0.08 -0.02 -0.11 -0.06 0.04 0.00 -0.16 -0.01 9 1 0.05 0.08 0.02 -0.11 -0.06 -0.04 0.00 -0.16 0.01 10 1 0.01 -0.16 0.01 -0.13 0.38 -0.03 0.02 0.11 -0.01 11 1 0.01 -0.16 -0.01 -0.13 0.38 0.03 0.02 0.11 0.01 12 8 0.06 0.04 0.00 0.04 0.03 0.00 -0.02 0.00 0.00 13 1 -0.23 0.45 -0.01 -0.23 0.23 -0.01 0.16 0.10 0.02 14 1 -0.23 0.45 0.01 -0.23 0.23 0.01 0.16 0.10 -0.02 15 1 -0.12 -0.49 0.00 -0.08 -0.29 0.00 0.12 0.43 0.00 16 1 -0.13 -0.02 -0.04 -0.11 0.16 -0.04 0.19 -0.47 0.07 17 1 -0.13 -0.02 0.04 -0.11 0.16 0.04 0.19 -0.47 -0.07 19 20 21 A" A' A" Frequencies -- 1119.5097 1149.1453 1193.1427 Red. masses -- 1.6736 2.2077 1.5407 Frc consts -- 1.2358 1.7177 1.2923 IR Inten -- 0.3532 15.6289 4.3321 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.10 -0.03 -0.02 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.16 0.03 0.04 0.00 0.00 0.00 0.00 3 6 0.00 0.00 -0.15 -0.02 0.02 0.00 0.00 0.00 0.01 4 8 0.00 0.00 0.02 0.11 0.03 0.00 0.00 0.00 -0.05 5 6 0.00 0.00 0.00 -0.20 -0.10 0.00 0.00 0.00 0.17 6 6 0.00 0.00 0.00 0.18 0.04 0.00 0.00 0.00 -0.12 7 1 0.00 0.00 0.01 -0.19 -0.46 0.00 0.00 0.00 0.23 8 1 -0.01 -0.01 0.00 -0.12 0.49 0.07 -0.18 -0.34 0.11 9 1 0.01 0.01 0.00 -0.12 0.49 -0.07 0.18 0.34 0.11 10 1 0.01 0.00 0.00 -0.18 -0.10 -0.02 0.51 -0.06 -0.14 11 1 -0.01 0.00 0.00 -0.18 -0.10 0.02 -0.51 0.06 -0.14 12 8 0.00 0.00 0.03 -0.04 -0.03 0.00 0.00 0.00 0.00 13 1 0.48 -0.16 -0.09 0.06 0.00 0.00 0.00 0.00 0.00 14 1 -0.48 0.16 -0.09 0.06 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.23 0.02 0.09 0.00 0.00 0.00 0.00 16 1 0.09 0.40 0.12 0.04 -0.10 0.02 0.00 -0.01 0.00 17 1 -0.09 -0.40 0.12 0.04 -0.10 -0.02 0.00 0.01 0.00 22 23 24 A' A" A" Frequencies -- 1229.4360 1292.9960 1307.3371 Red. masses -- 3.8409 1.1801 1.1018 Frc consts -- 3.4206 1.1624 1.1095 IR Inten -- 478.0710 0.0340 0.5590 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 0.00 0.00 0.00 -0.10 0.00 0.00 0.00 2 6 -0.06 0.03 0.00 0.00 0.00 0.05 0.00 0.00 0.00 3 6 -0.14 0.37 0.00 0.00 0.00 0.05 0.00 0.00 0.00 4 8 0.05 -0.23 0.00 0.00 0.00 -0.01 0.00 0.00 0.03 5 6 -0.05 0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.02 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 7 1 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.10 8 1 -0.02 -0.02 0.01 0.01 0.01 0.00 -0.11 -0.21 0.05 9 1 -0.02 -0.02 -0.01 -0.01 -0.01 0.00 0.11 0.21 0.05 10 1 0.11 -0.18 -0.01 0.01 -0.03 0.00 -0.27 0.60 0.01 11 1 0.11 -0.18 0.01 -0.01 0.03 0.00 0.27 -0.60 0.01 12 8 0.04 -0.03 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 13 1 0.27 -0.42 -0.02 -0.24 0.57 -0.02 -0.02 0.03 0.00 14 1 0.27 -0.42 0.02 0.24 -0.57 -0.02 0.02 -0.03 0.00 15 1 -0.06 -0.34 0.00 0.00 0.00 0.17 0.00 0.00 0.01 16 1 -0.10 0.13 -0.07 0.09 0.27 0.06 0.00 0.01 0.00 17 1 -0.10 0.13 0.07 -0.09 -0.27 0.06 0.00 -0.01 0.00 25 26 27 A' A' A' Frequencies -- 1391.7507 1421.7680 1446.3953 Red. masses -- 1.5589 1.4599 1.2489 Frc consts -- 1.7791 1.7387 1.5394 IR Inten -- 67.1216 16.2885 2.3578 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.00 0.02 0.01 0.00 0.00 0.14 0.00 2 6 -0.09 0.14 0.00 -0.05 0.08 0.00 0.02 -0.03 0.00 3 6 0.03 -0.08 0.00 0.05 -0.10 0.00 -0.01 0.00 0.00 4 8 0.02 0.03 0.00 -0.03 0.03 0.00 0.00 0.00 0.00 5 6 0.02 -0.09 0.00 -0.01 0.10 0.00 0.00 0.01 0.00 6 6 -0.03 -0.01 0.00 0.05 0.07 0.00 0.00 -0.02 0.00 7 1 0.07 0.14 0.00 -0.24 -0.36 0.00 0.04 0.05 0.00 8 1 0.04 0.07 -0.06 -0.04 -0.30 0.14 -0.01 0.06 -0.01 9 1 0.04 0.07 0.06 -0.04 -0.30 -0.14 -0.01 0.06 0.01 10 1 -0.15 0.38 -0.03 0.11 -0.43 0.07 0.01 -0.02 0.00 11 1 -0.15 0.38 0.03 0.11 -0.43 -0.07 0.01 -0.02 0.00 12 8 -0.01 0.01 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 13 1 0.25 -0.43 0.00 0.10 -0.22 0.01 -0.09 0.04 0.04 14 1 0.25 -0.43 0.00 0.10 -0.22 -0.01 -0.09 0.04 -0.04 15 1 -0.05 -0.21 0.00 -0.03 -0.11 0.00 -0.28 -0.50 0.00 16 1 -0.09 -0.04 -0.09 -0.05 -0.05 -0.07 0.13 -0.52 -0.16 17 1 -0.09 -0.04 0.09 -0.05 -0.05 0.07 0.13 -0.52 0.16 28 29 30 A' A' A" Frequencies -- 1451.7648 1493.7062 1515.6685 Red. masses -- 1.4159 1.0811 1.0402 Frc consts -- 1.7583 1.4211 1.4079 IR Inten -- 5.1348 10.1741 5.3485 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 2 6 0.02 -0.03 0.00 0.06 0.05 0.00 0.00 0.00 0.00 3 6 -0.03 0.05 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 4 8 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 6 6 0.01 0.14 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 7 1 -0.34 -0.36 0.00 -0.01 -0.01 0.00 0.00 0.00 0.71 8 1 0.10 -0.45 0.09 0.01 0.00 0.00 -0.29 0.40 0.05 9 1 0.10 -0.45 -0.09 0.01 0.00 0.00 0.29 -0.40 0.05 10 1 -0.11 0.33 -0.06 -0.01 0.01 0.00 -0.03 -0.03 0.00 11 1 -0.11 0.33 0.06 -0.01 0.01 0.00 0.03 0.03 0.00 12 8 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 13 1 -0.03 0.08 -0.01 -0.45 -0.28 0.44 0.00 0.00 0.00 14 1 -0.03 0.08 0.01 -0.45 -0.28 -0.44 0.00 0.00 0.00 15 1 -0.03 -0.03 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 16 1 0.04 -0.05 0.01 0.07 0.07 0.07 0.00 0.00 0.00 17 1 0.04 -0.05 -0.01 0.07 0.07 -0.07 0.00 0.00 0.00 31 32 33 A" A' A' Frequencies -- 1525.8360 1526.7872 1531.0369 Red. masses -- 1.0388 1.0494 1.0532 Frc consts -- 1.4250 1.4413 1.4545 IR Inten -- 5.6160 3.2999 8.5760 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.05 0.00 0.00 0.00 -0.05 0.00 0.00 2 6 0.00 0.00 -0.02 0.00 0.00 0.00 -0.04 0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 4 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.02 0.03 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 -0.05 0.00 0.00 0.01 0.00 0.00 7 1 0.00 0.00 0.00 -0.17 -0.21 0.00 0.02 0.03 0.00 8 1 0.00 0.00 0.00 0.44 0.09 -0.34 -0.06 -0.01 0.04 9 1 0.00 0.00 0.00 0.44 0.09 0.34 -0.06 -0.01 -0.04 10 1 0.00 0.00 0.00 -0.27 -0.13 0.23 -0.01 -0.01 0.01 11 1 0.00 0.00 0.00 -0.27 -0.13 -0.23 -0.01 -0.01 -0.01 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 -0.05 0.00 0.01 0.01 -0.01 0.09 -0.02 -0.07 14 1 0.00 0.05 0.00 0.01 0.01 0.01 0.09 -0.02 0.07 15 1 0.00 0.00 0.71 -0.01 -0.03 0.00 -0.18 -0.33 0.00 16 1 0.35 -0.35 0.05 0.04 0.01 0.03 0.48 0.17 0.38 17 1 -0.35 0.35 0.05 0.04 0.01 -0.03 0.48 0.17 -0.38 34 35 36 A' A' A' Frequencies -- 1547.4427 1823.5843 3053.9174 Red. masses -- 1.0852 11.3525 1.0614 Frc consts -- 1.5311 22.2431 5.8325 IR Inten -- 5.0382 199.9249 12.8967 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.00 0.00 2 6 -0.01 0.01 0.00 -0.06 0.00 0.00 -0.06 -0.04 0.00 3 6 0.01 -0.01 0.00 0.71 0.31 0.00 0.00 0.00 0.00 4 8 -0.01 0.01 0.00 -0.04 -0.03 0.00 0.00 0.00 0.00 5 6 -0.07 -0.01 0.00 0.03 -0.01 0.00 0.00 0.00 0.00 6 6 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 7 1 -0.12 -0.14 0.00 0.03 0.05 0.00 0.01 -0.01 0.00 8 1 0.27 0.07 -0.21 -0.01 -0.03 0.01 -0.01 0.00 -0.01 9 1 0.27 0.07 0.21 -0.01 -0.03 -0.01 -0.01 0.00 0.01 10 1 0.47 0.06 -0.36 -0.05 0.12 0.05 -0.01 -0.01 -0.02 11 1 0.47 0.06 0.36 -0.05 0.12 -0.05 -0.01 -0.01 0.02 12 8 -0.01 0.00 0.00 -0.44 -0.22 0.00 0.00 0.00 0.00 13 1 0.01 -0.01 0.00 -0.18 0.05 0.07 0.35 0.22 0.57 14 1 0.01 -0.01 0.00 -0.18 0.05 -0.07 0.35 0.22 -0.57 15 1 -0.01 -0.03 0.00 -0.05 -0.13 0.00 -0.07 0.03 0.00 16 1 0.03 0.01 0.03 0.06 -0.03 0.00 -0.01 -0.01 0.02 17 1 0.03 0.01 -0.03 0.06 -0.03 0.00 -0.01 -0.01 -0.02 37 38 39 A' A' A' Frequencies -- 3060.7669 3067.0820 3071.3762 Red. masses -- 1.0353 1.0358 1.0581 Frc consts -- 5.7144 5.7410 5.8808 IR Inten -- 18.6897 22.6081 17.3031 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.05 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 -0.03 0.00 6 6 0.01 0.05 0.00 0.00 0.00 0.00 0.01 0.00 0.00 7 1 0.50 -0.34 0.00 -0.01 0.01 0.00 -0.07 0.04 0.00 8 1 -0.30 -0.12 -0.46 0.00 0.00 0.01 -0.03 -0.01 -0.05 9 1 -0.30 -0.12 0.46 0.00 0.00 -0.01 -0.03 -0.01 0.05 10 1 -0.01 0.00 -0.01 0.02 0.01 0.04 0.36 0.16 0.58 11 1 -0.01 0.00 0.01 0.02 0.01 -0.04 0.36 0.16 -0.58 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 0.00 -0.01 0.01 0.01 0.02 0.01 0.01 0.02 14 1 -0.01 0.00 0.01 0.01 0.01 -0.02 0.01 0.01 -0.02 15 1 0.01 -0.01 0.00 0.59 -0.26 0.00 -0.04 0.02 0.00 16 1 0.00 0.00 0.01 -0.27 -0.16 0.44 0.02 0.01 -0.03 17 1 0.00 0.00 -0.01 -0.27 -0.16 -0.44 0.02 0.01 0.03 40 41 42 A" A" A' Frequencies -- 3083.6379 3108.8135 3131.4215 Red. masses -- 1.1010 1.1081 1.1018 Frc consts -- 6.1685 6.3098 6.3657 IR Inten -- 6.7444 7.6149 26.0078 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.09 0.01 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 -0.04 0.09 -0.02 0.00 7 1 0.00 0.00 0.00 0.00 0.00 -0.01 -0.64 0.45 0.00 8 1 0.00 0.00 0.00 0.16 0.06 0.24 -0.21 -0.10 -0.35 9 1 0.00 0.00 0.00 -0.16 -0.06 0.24 -0.21 -0.10 0.35 10 1 0.00 0.00 0.00 -0.34 -0.16 -0.51 -0.04 -0.02 -0.07 11 1 0.00 0.00 0.00 0.34 0.16 -0.51 -0.04 -0.02 0.07 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.36 0.22 0.55 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.36 -0.22 0.55 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 16 1 0.07 0.04 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.07 -0.04 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A' A" A" Frequencies -- 3135.4943 3140.0795 3143.0948 Red. masses -- 1.1027 1.1052 1.1030 Frc consts -- 6.3873 6.4203 6.4203 IR Inten -- 25.9676 38.1188 27.2318 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.09 2 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.08 0.00 0.00 0.00 7 1 -0.01 0.01 0.00 0.00 0.00 0.02 0.00 0.00 0.00 8 1 0.00 0.00 0.00 -0.35 -0.14 -0.51 -0.02 -0.01 -0.02 9 1 0.00 0.00 0.00 0.35 0.14 -0.51 0.02 0.01 -0.02 10 1 0.00 0.00 0.00 -0.16 -0.08 -0.24 -0.01 0.00 -0.01 11 1 0.00 0.00 0.00 0.16 0.08 -0.24 0.01 0.00 -0.01 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.03 -0.02 -0.05 0.00 0.00 0.00 -0.06 -0.04 -0.10 14 1 -0.03 -0.02 0.05 0.00 0.00 0.00 0.06 0.04 -0.10 15 1 -0.68 0.32 0.00 0.00 0.00 0.00 0.00 0.00 0.02 16 1 -0.21 -0.14 0.38 -0.02 -0.01 0.03 0.35 0.22 -0.55 17 1 -0.21 -0.14 -0.38 0.02 0.01 0.03 -0.35 -0.22 -0.55 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 6 and mass 12.00000 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 8 and mass 15.99491 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Molecular mass: 102.06808 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 229.750691 1434.924051 1619.949875 X -0.346211 0.938157 0.000000 Y 0.938157 0.346211 0.000000 Z 0.000000 0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.37699 0.06036 0.05347 Rotational constants (GHZ): 7.85522 1.25773 1.11407 Zero-point vibrational energy 387577.8 (Joules/Mol) 92.63332 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 45.20 88.92 190.64 218.92 315.67 (Kelvin) 378.54 413.81 519.13 654.76 831.13 962.38 1172.29 1182.37 1270.20 1314.12 1466.41 1524.70 1601.11 1610.72 1653.36 1716.66 1768.88 1860.33 1880.96 2002.42 2045.60 2081.04 2088.76 2149.11 2180.71 2195.33 2196.70 2202.82 2226.42 2623.73 4393.90 4403.76 4412.84 4419.02 4436.66 4472.88 4505.41 4511.27 4517.87 4522.21 Zero-point correction= 0.147621 (Hartree/Particle) Thermal correction to Energy= 0.156290 Thermal correction to Enthalpy= 0.157234 Thermal correction to Gibbs Free Energy= 0.113366 Sum of electronic and zero-point Energies= -346.874511 Sum of electronic and thermal Energies= -346.865842 Sum of electronic and thermal Enthalpies= -346.864897 Sum of electronic and thermal Free Energies= -346.908766 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.073 29.071 92.328 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.779 Rotational 0.889 2.981 27.770 Vibrational 96.296 23.109 24.779 Vibration 1 0.594 1.983 5.738 Vibration 2 0.597 1.973 4.399 Vibration 3 0.613 1.921 2.909 Vibration 4 0.619 1.900 2.645 Vibration 5 0.647 1.812 1.964 Vibration 6 0.670 1.740 1.641 Vibration 7 0.685 1.697 1.488 Vibration 8 0.735 1.553 1.119 Vibration 9 0.813 1.350 0.781 Vibration 10 0.934 1.080 0.490 Q Log10(Q) Ln(Q) Total Bot 0.716782D-52 -52.144613 -120.067408 Total V=0 0.570170D+16 15.756005 36.279542 Vib (Bot) 0.676016D-65 -65.170043 -150.059570 Vib (Bot) 1 0.658961D+01 0.818860 1.885494 Vib (Bot) 2 0.334063D+01 0.523828 1.206158 Vib (Bot) 3 0.153760D+01 0.186845 0.430226 Vib (Bot) 4 0.133182D+01 0.124445 0.286546 Vib (Bot) 5 0.901773D+00 -0.044903 -0.103392 Vib (Bot) 6 0.737107D+00 -0.132469 -0.305022 Vib (Bot) 7 0.665771D+00 -0.176675 -0.406810 Vib (Bot) 8 0.507719D+00 -0.294377 -0.677828 Vib (Bot) 9 0.375270D+00 -0.425657 -0.980110 Vib (Bot) 10 0.264406D+00 -0.577729 -1.330270 Vib (V=0) 0.537743D+03 2.730575 6.287380 Vib (V=0) 1 0.710855D+01 0.851781 1.961298 Vib (V=0) 2 0.387784D+01 0.588590 1.355278 Vib (V=0) 3 0.211686D+01 0.325692 0.749933 Vib (V=0) 4 0.192258D+01 0.283885 0.653670 Vib (V=0) 5 0.153111D+01 0.185007 0.425995 Vib (V=0) 6 0.139069D+01 0.143230 0.329799 Vib (V=0) 7 0.133262D+01 0.124705 0.287144 Vib (V=0) 8 0.121259D+01 0.083712 0.192755 Vib (V=0) 9 0.112516D+01 0.051215 0.117927 Vib (V=0) 10 0.106561D+01 0.027597 0.063544 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.405313D+08 7.607790 17.517584 Rotational 0.261601D+06 5.417640 12.474577 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000061853 0.000000000 0.000358696 2 6 0.000104269 0.000000000 -0.000348977 3 6 0.000101821 0.000000000 0.000173213 4 8 -0.000182946 0.000000000 -0.000019080 5 6 0.000187519 0.000000000 -0.000020236 6 6 -0.000074322 0.000000000 -0.000045463 7 1 0.000009796 0.000000000 0.000031351 8 1 0.000010112 -0.000005131 0.000023430 9 1 0.000010112 0.000005131 0.000023430 10 1 -0.000062132 0.000025428 -0.000014427 11 1 -0.000062132 -0.000025428 -0.000014427 12 8 -0.000099344 0.000000000 -0.000112632 13 1 0.000006040 0.000034208 0.000053917 14 1 0.000006040 -0.000034208 0.000053917 15 1 -0.000006766 0.000000000 -0.000083369 16 1 -0.000004959 -0.000002605 -0.000029672 17 1 -0.000004959 0.000002605 -0.000029672 ------------------------------------------------------------------- Cartesian Forces: Max 0.000358696 RMS 0.000092246 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000225600 RMS 0.000053573 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 --- 0.00036 0.00204 0.00217 0.00259 0.02146 Eigenvalues --- 0.03552 0.04313 0.04527 0.04665 0.04666 Eigenvalues --- 0.04688 0.04880 0.05008 0.06249 0.07847 Eigenvalues --- 0.09740 0.11107 0.12189 0.12827 0.12922 Eigenvalues --- 0.13725 0.15017 0.16627 0.16947 0.19294 Eigenvalues --- 0.22052 0.23427 0.23816 0.25043 0.30496 Eigenvalues --- 0.30998 0.32984 0.33123 0.33508 0.33860 Eigenvalues --- 0.34061 0.34130 0.34157 0.34273 0.34836 Eigenvalues --- 0.35112 0.35157 0.36732 0.45063 0.87968 Angle between quadratic step and forces= 34.51 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00065601 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000006 ClnCor: largest displacement from symmetrization is 1.48D-09 for atom 17. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88707 -0.00023 0.00000 -0.00102 -0.00102 2.88605 R2 2.06901 0.00003 0.00000 0.00011 0.00011 2.06912 R3 2.06736 0.00001 0.00000 0.00005 0.00005 2.06741 R4 2.06736 0.00001 0.00000 0.00005 0.00005 2.06741 R5 2.86819 -0.00014 0.00000 -0.00026 -0.00026 2.86792 R6 2.07419 0.00005 0.00000 0.00019 0.00019 2.07438 R7 2.07419 0.00005 0.00000 0.00019 0.00019 2.07438 R8 2.55662 -0.00006 0.00000 -0.00023 -0.00023 2.55639 R9 2.29101 -0.00001 0.00000 0.00003 0.00003 2.29105 R10 2.73182 0.00002 0.00000 0.00045 0.00045 2.73227 R11 2.86719 0.00003 0.00000 -0.00002 -0.00002 2.86717 R12 2.06932 -0.00004 0.00000 -0.00017 -0.00017 2.06915 R13 2.06932 -0.00004 0.00000 -0.00017 -0.00017 2.06915 R14 2.07016 0.00002 0.00000 0.00009 0.00009 2.07025 R15 2.06888 0.00000 0.00000 -0.00001 -0.00001 2.06886 R16 2.06888 0.00000 0.00000 -0.00001 -0.00001 2.06886 A1 1.92684 0.00010 0.00000 0.00087 0.00087 1.92771 A2 1.93730 0.00002 0.00000 0.00019 0.00019 1.93749 A3 1.93730 0.00002 0.00000 0.00019 0.00019 1.93749 A4 1.89315 -0.00006 0.00000 -0.00046 -0.00046 1.89270 A5 1.89315 -0.00006 0.00000 -0.00046 -0.00046 1.89270 A6 1.87440 -0.00003 0.00000 -0.00040 -0.00040 1.87400 A7 1.96846 -0.00004 0.00000 -0.00007 -0.00007 1.96839 A8 1.94417 0.00004 0.00000 0.00047 0.00047 1.94464 A9 1.94417 0.00004 0.00000 0.00047 0.00047 1.94464 A10 1.88046 -0.00002 0.00000 -0.00033 -0.00033 1.88013 A11 1.88046 -0.00002 0.00000 -0.00033 -0.00033 1.88013 A12 1.83991 -0.00002 0.00000 -0.00028 -0.00028 1.83964 A13 1.93533 -0.00002 0.00000 0.00012 0.00012 1.93544 A14 2.19181 -0.00017 0.00000 -0.00071 -0.00071 2.19111 A15 2.15605 0.00018 0.00000 0.00059 0.00059 2.15664 A16 2.02380 -0.00017 0.00000 -0.00065 -0.00065 2.02314 A17 1.87630 0.00001 0.00000 -0.00008 -0.00008 1.87622 A18 1.90008 -0.00004 0.00000 -0.00045 -0.00045 1.89963 A19 1.90008 -0.00004 0.00000 -0.00045 -0.00045 1.89963 A20 1.95554 0.00003 0.00000 0.00032 0.00032 1.95586 A21 1.95554 0.00003 0.00000 0.00032 0.00032 1.95586 A22 1.87525 0.00000 0.00000 0.00028 0.00028 1.87553 A23 1.91747 0.00002 0.00000 0.00011 0.00011 1.91758 A24 1.93618 0.00003 0.00000 0.00019 0.00019 1.93637 A25 1.93618 0.00003 0.00000 0.00019 0.00019 1.93637 A26 1.89117 -0.00003 0.00000 -0.00025 -0.00025 1.89092 A27 1.89117 -0.00003 0.00000 -0.00025 -0.00025 1.89092 A28 1.89043 -0.00002 0.00000 -0.00002 -0.00002 1.89041 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.02448 -0.00002 0.00000 -0.00013 -0.00013 -1.02461 D3 1.02448 0.00002 0.00000 0.00013 0.00013 1.02461 D4 -1.04165 0.00001 0.00000 0.00013 0.00013 -1.04152 D5 1.07547 -0.00001 0.00000 0.00000 0.00000 1.07546 D6 3.12443 0.00002 0.00000 0.00026 0.00026 3.12469 D7 1.04165 -0.00001 0.00000 -0.00013 -0.00013 1.04152 D8 -3.12443 -0.00002 0.00000 -0.00026 -0.00026 -3.12469 D9 -1.07547 0.00001 0.00000 0.00000 0.00000 -1.07546 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 0.98869 -0.00002 0.00000 -0.00032 -0.00032 0.98837 D13 -2.15290 -0.00002 0.00000 -0.00032 -0.00032 -2.15322 D14 -0.98869 0.00002 0.00000 0.00032 0.00032 -0.98837 D15 2.15290 0.00002 0.00000 0.00032 0.00032 2.15322 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -1.01965 0.00002 0.00000 0.00008 0.00008 -1.01957 D20 1.01965 -0.00002 0.00000 -0.00008 -0.00008 1.01957 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 -1.05099 -0.00001 0.00000 -0.00012 -0.00012 -1.05111 D23 1.05099 0.00001 0.00000 0.00012 0.00012 1.05111 D24 1.05467 0.00002 0.00000 0.00041 0.00041 1.05508 D25 -3.13791 0.00002 0.00000 0.00030 0.00030 -3.13762 D26 -1.03593 0.00003 0.00000 0.00053 0.00053 -1.03540 D27 -1.05467 -0.00002 0.00000 -0.00041 -0.00041 -1.05508 D28 1.03593 -0.00003 0.00000 -0.00053 -0.00053 1.03540 D29 3.13791 -0.00002 0.00000 -0.00030 -0.00030 3.13762 Item Value Threshold Converged? Maximum Force 0.000226 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.001758 0.001800 YES RMS Displacement 0.000656 0.001200 YES Predicted change in Energy=-5.197076D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5278 -DE/DX = -0.0002 ! ! R2 R(1,15) 1.0949 -DE/DX = 0.0 ! ! R3 R(1,16) 1.094 -DE/DX = 0.0 ! ! R4 R(1,17) 1.094 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5178 -DE/DX = -0.0001 ! ! R6 R(2,13) 1.0976 -DE/DX = 0.0 ! ! R7 R(2,14) 1.0976 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3529 -DE/DX = -0.0001 ! ! R9 R(3,12) 1.2124 -DE/DX = 0.0 ! ! R10 R(4,5) 1.4456 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5173 -DE/DX = 0.0 ! ! R12 R(5,10) 1.095 -DE/DX = 0.0 ! ! R13 R(5,11) 1.095 -DE/DX = 0.0 ! ! R14 R(6,7) 1.0955 -DE/DX = 0.0 ! ! R15 R(6,8) 1.0948 -DE/DX = 0.0 ! ! R16 R(6,9) 1.0948 -DE/DX = 0.0 ! ! A1 A(2,1,15) 110.4001 -DE/DX = 0.0001 ! ! A2 A(2,1,16) 110.9992 -DE/DX = 0.0 ! ! A3 A(2,1,17) 110.9992 -DE/DX = 0.0 ! ! A4 A(15,1,16) 108.4698 -DE/DX = -0.0001 ! ! A5 A(15,1,17) 108.4698 -DE/DX = -0.0001 ! ! A6 A(16,1,17) 107.3954 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.7845 -DE/DX = 0.0 ! ! A8 A(1,2,13) 111.3928 -DE/DX = 0.0 ! ! A9 A(1,2,14) 111.3928 -DE/DX = 0.0 ! ! A10 A(3,2,13) 107.7425 -DE/DX = 0.0 ! ! A11 A(3,2,14) 107.7425 -DE/DX = 0.0 ! ! A12 A(13,2,14) 105.4192 -DE/DX = 0.0 ! ! A13 A(2,3,4) 110.886 -DE/DX = 0.0 ! ! A14 A(2,3,12) 125.5817 -DE/DX = -0.0002 ! ! A15 A(4,3,12) 123.5323 -DE/DX = 0.0002 ! ! A16 A(3,4,5) 115.955 -DE/DX = -0.0002 ! ! A17 A(4,5,6) 107.5043 -DE/DX = 0.0 ! ! A18 A(4,5,10) 108.8666 -DE/DX = 0.0 ! ! A19 A(4,5,11) 108.8666 -DE/DX = 0.0 ! ! A20 A(6,5,10) 112.0442 -DE/DX = 0.0 ! ! A21 A(6,5,11) 112.0442 -DE/DX = 0.0 ! ! A22 A(10,5,11) 107.444 -DE/DX = 0.0 ! ! A23 A(5,6,7) 109.863 -DE/DX = 0.0 ! ! A24 A(5,6,8) 110.9347 -DE/DX = 0.0 ! ! A25 A(5,6,9) 110.9347 -DE/DX = 0.0 ! ! A26 A(7,6,8) 108.356 -DE/DX = 0.0 ! ! A27 A(7,6,9) 108.356 -DE/DX = 0.0 ! ! A28 A(8,6,9) 108.3138 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(15,1,2,13) -58.6984 -DE/DX = 0.0 ! ! D3 D(15,1,2,14) 58.6984 -DE/DX = 0.0 ! ! D4 D(16,1,2,3) -59.6819 -DE/DX = 0.0 ! ! D5 D(16,1,2,13) 61.6197 -DE/DX = 0.0 ! ! D6 D(16,1,2,14) 179.0166 -DE/DX = 0.0 ! ! D7 D(17,1,2,3) 59.6819 -DE/DX = 0.0 ! ! D8 D(17,1,2,13) -179.0166 -DE/DX = 0.0 ! ! D9 D(17,1,2,14) -61.6197 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D11 D(1,2,3,12) 0.0 -DE/DX = 0.0 ! ! D12 D(13,2,3,4) 56.6477 -DE/DX = 0.0 ! ! D13 D(13,2,3,12) -123.3523 -DE/DX = 0.0 ! ! D14 D(14,2,3,4) -56.6477 -DE/DX = 0.0 ! ! D15 D(14,2,3,12) 123.3523 -DE/DX = 0.0 ! ! D16 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D17 D(12,3,4,5) 0.0 -DE/DX = 0.0 ! ! D18 D(3,4,5,6) 180.0 -DE/DX = 0.0 ! ! D19 D(3,4,5,10) -58.4218 -DE/DX = 0.0 ! ! D20 D(3,4,5,11) 58.4218 -DE/DX = 0.0 ! ! D21 D(4,5,6,7) 180.0 -DE/DX = 0.0 ! ! D22 D(4,5,6,8) -60.2174 -DE/DX = 0.0 ! ! D23 D(4,5,6,9) 60.2174 -DE/DX = 0.0 ! ! D24 D(10,5,6,7) 60.4282 -DE/DX = 0.0 ! ! D25 D(10,5,6,8) -179.7892 -DE/DX = 0.0 ! ! D26 D(10,5,6,9) -59.3544 -DE/DX = 0.0 ! ! D27 D(11,5,6,7) -60.4282 -DE/DX = 0.0 ! ! D28 D(11,5,6,8) 59.3544 -DE/DX = 0.0 ! ! D29 D(11,5,6,9) 179.7892 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-5\Freq\RB3LYP\6-31G(d)\C5H10O2\AVANAARTSEN\26-Jan-2 019\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq\\Ethyl propanoate\\0,1\C,0.0026732161,-0.0000000126,0.1084276214 \C,0.1748835269,0.0000000101,1.6264620591\C,1.6315642274,0.0000000073, 2.0527668478\O,1.7394460357,0.0000000278,3.4013647668\C,3.0855666732,0 .0000000273,3.9283973536\C,2.9829786915,0.0000000517,5.4421785346\H,3. 9857622467,0.0000000521,5.8832039588\H,2.4497892845,0.8874724685,5.798 1182747\H,2.449789273,-0.887472347,5.7981183026\H,3.6131177333,-0.8827 70001,3.5522162088\H,3.6131177448,0.8827700369,3.5522161811\O,2.585528 9004,-0.0000000107,1.3046025004\H,-0.3075705432,0.8732342943,2.0841269 34\H,-0.3075705545,-0.8732342535,2.0841269614\H,-1.0600086801,-0.00000 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Job cpu time: 0 days 0 hours 2 minutes 36.3 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Jan 26 18:50:51 2019.