Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/261999/Gau-172771.inp" -scrdir="/scratch/webmo-1704971/261999/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 172773. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). 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The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 17-May-2025 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------- C8H8O3 vanillin --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 3 B7 4 A6 5 D5 0 H 8 B8 3 A7 4 D6 0 H 7 B9 6 A8 5 D7 0 C 6 B10 7 A9 8 D8 0 O 11 B11 6 A10 7 D9 0 H 11 B12 6 A11 7 D10 0 H 5 B13 6 A12 7 D11 0 O 4 B14 5 A13 6 D12 0 H 15 B15 4 A14 5 D13 0 H 1 B16 2 A15 3 D14 0 H 1 B17 2 A16 3 D15 0 H 1 B18 2 A17 3 D16 0 Variables: B1 1.5 B2 1.5 B3 1.4245 B4 1.4245 B5 1.4245 B6 1.4245 B7 1.4245 B8 1.09 B9 1.09 B10 1.54 B11 1.275 B12 1.09 B13 1.09 B14 1.5 B15 1.05 B16 1.09 B17 1.09 B18 1.09 A1 120. A2 120. A3 120. A4 120. A5 120. A6 120. A7 120. A8 120. A9 120. A10 120. A11 120. A12 120. A13 120. A14 120. A15 109.47122 A16 109.47122 A17 109.47122 D1 -180. D2 -180. D3 0. D4 0. D5 0. D6 -180. D7 -180. D8 180. D9 -180. D10 0. D11 180. D12 -180. D13 -180. D14 180. D15 -60. D16 60. 3 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5 estimate D2E/DX2 ! ! R2 R(1,17) 1.09 estimate D2E/DX2 ! ! R3 R(1,18) 1.09 estimate D2E/DX2 ! ! R4 R(1,19) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.5 estimate D2E/DX2 ! ! R6 R(3,4) 1.4245 estimate D2E/DX2 ! ! R7 R(3,8) 1.4245 estimate D2E/DX2 ! ! R8 R(4,5) 1.4245 estimate D2E/DX2 ! ! R9 R(4,15) 1.5 estimate D2E/DX2 ! ! R10 R(5,6) 1.4245 estimate D2E/DX2 ! ! R11 R(5,14) 1.09 estimate D2E/DX2 ! ! R12 R(6,7) 1.4245 estimate D2E/DX2 ! ! R13 R(6,11) 1.54 estimate D2E/DX2 ! ! R14 R(7,8) 1.4245 estimate D2E/DX2 ! ! R15 R(7,10) 1.09 estimate D2E/DX2 ! ! R16 R(8,9) 1.09 estimate D2E/DX2 ! ! R17 R(11,12) 1.275 estimate D2E/DX2 ! ! R18 R(11,13) 1.09 estimate D2E/DX2 ! ! R19 R(15,16) 1.05 estimate D2E/DX2 ! ! A1 A(2,1,17) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,18) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,19) 109.4712 estimate D2E/DX2 ! ! A4 A(17,1,18) 109.4712 estimate D2E/DX2 ! ! A5 A(17,1,19) 109.4712 estimate D2E/DX2 ! ! A6 A(18,1,19) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 120.0 estimate D2E/DX2 ! ! A8 A(2,3,4) 120.0 estimate D2E/DX2 ! ! A9 A(2,3,8) 120.0 estimate D2E/DX2 ! ! A10 A(4,3,8) 120.0 estimate D2E/DX2 ! ! A11 A(3,4,5) 120.0 estimate D2E/DX2 ! ! A12 A(3,4,15) 120.0 estimate D2E/DX2 ! ! A13 A(5,4,15) 120.0 estimate D2E/DX2 ! ! A14 A(4,5,6) 120.0 estimate D2E/DX2 ! ! A15 A(4,5,14) 120.0 estimate D2E/DX2 ! ! A16 A(6,5,14) 120.0 estimate D2E/DX2 ! ! A17 A(5,6,7) 120.0 estimate D2E/DX2 ! ! A18 A(5,6,11) 120.0 estimate D2E/DX2 ! ! A19 A(7,6,11) 120.0 estimate D2E/DX2 ! ! A20 A(6,7,8) 120.0 estimate D2E/DX2 ! ! A21 A(6,7,10) 120.0 estimate D2E/DX2 ! ! A22 A(8,7,10) 120.0 estimate D2E/DX2 ! ! A23 A(3,8,7) 120.0 estimate D2E/DX2 ! ! A24 A(3,8,9) 120.0 estimate D2E/DX2 ! ! A25 A(7,8,9) 120.0 estimate D2E/DX2 ! ! A26 A(6,11,12) 120.0 estimate D2E/DX2 ! ! A27 A(6,11,13) 120.0 estimate D2E/DX2 ! ! A28 A(12,11,13) 120.0 estimate D2E/DX2 ! ! A29 A(4,15,16) 120.0 estimate D2E/DX2 ! ! D1 D(17,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(18,1,2,3) -60.0 estimate D2E/DX2 ! ! D3 D(19,1,2,3) 60.0 estimate D2E/DX2 ! ! D4 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D5 D(1,2,3,8) 0.0 estimate D2E/DX2 ! ! D6 D(2,3,4,5) 180.0 estimate D2E/DX2 ! ! D7 D(2,3,4,15) 0.0 estimate D2E/DX2 ! ! D8 D(8,3,4,5) 0.0 estimate D2E/DX2 ! ! D9 D(8,3,4,15) 180.0 estimate D2E/DX2 ! ! D10 D(2,3,8,7) 180.0 estimate D2E/DX2 ! ! D11 D(2,3,8,9) 0.0 estimate D2E/DX2 ! ! D12 D(4,3,8,7) 0.0 estimate D2E/DX2 ! ! D13 D(4,3,8,9) 180.0 estimate D2E/DX2 ! ! D14 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D15 D(3,4,5,14) 180.0 estimate D2E/DX2 ! ! D16 D(15,4,5,6) 180.0 estimate D2E/DX2 ! ! D17 D(15,4,5,14) 0.0 estimate D2E/DX2 ! ! D18 D(3,4,15,16) 0.0 estimate D2E/DX2 ! ! D19 D(5,4,15,16) -180.0 estimate D2E/DX2 ! ! D20 D(4,5,6,7) 0.0 estimate D2E/DX2 ! ! D21 D(4,5,6,11) 180.0 estimate D2E/DX2 ! ! D22 D(14,5,6,7) 180.0 estimate D2E/DX2 ! ! D23 D(14,5,6,11) 0.0 estimate D2E/DX2 ! ! D24 D(5,6,7,8) 0.0 estimate D2E/DX2 ! ! D25 D(5,6,7,10) 180.0 estimate D2E/DX2 ! ! D26 D(11,6,7,8) 180.0 estimate D2E/DX2 ! ! D27 D(11,6,7,10) 0.0 estimate D2E/DX2 ! ! D28 D(5,6,11,12) 0.0 estimate D2E/DX2 ! ! D29 D(5,6,11,13) 180.0 estimate D2E/DX2 ! ! D30 D(7,6,11,12) 180.0 estimate D2E/DX2 ! ! D31 D(7,6,11,13) 0.0 estimate D2E/DX2 ! ! D32 D(6,7,8,3) 0.0 estimate D2E/DX2 ! ! D33 D(6,7,8,9) 180.0 estimate D2E/DX2 ! ! D34 D(10,7,8,3) 180.0 estimate D2E/DX2 ! ! D35 D(10,7,8,9) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 93 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.500000 3 6 0 1.299038 0.000000 2.250000 4 6 0 1.299038 0.000000 3.674500 5 6 0 2.532691 0.000000 4.386750 6 6 0 3.766344 0.000000 3.674500 7 6 0 3.766344 0.000000 2.250000 8 6 0 2.532691 0.000000 1.537750 9 1 0 2.532691 0.000000 0.447750 10 1 0 4.710312 0.000000 1.705000 11 6 0 5.100024 0.000000 4.444500 12 8 0 5.100024 0.000000 5.719500 13 1 0 6.043991 0.000000 3.899500 14 1 0 2.532691 0.000000 5.476750 15 8 0 0.000000 0.000000 4.424500 16 1 0 -0.909327 -0.000000 3.899500 17 1 0 -1.027662 0.000000 -0.363333 18 1 0 0.513831 0.889981 -0.363333 19 1 0 0.513831 -0.889981 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.500000 0.000000 3 C 2.598076 1.500000 0.000000 4 C 3.897365 2.532973 1.424500 0.000000 5 C 5.065383 3.840293 2.467306 1.424500 0.000000 6 C 5.261872 4.349000 2.849000 2.467306 1.424500 7 C 4.387237 3.840293 2.467306 2.849000 2.467306 8 C 2.962972 2.532973 1.424500 2.467306 2.849000 9 H 2.571965 2.742582 2.184034 3.454536 3.939000 10 H 5.009398 4.714771 3.454536 3.939000 3.454536 11 C 6.764896 5.889000 4.389000 3.878194 2.567982 12 O 7.663088 6.619246 5.146350 4.316192 2.892649 13 H 7.192769 6.502879 5.023488 4.750285 3.544946 14 H 6.034013 4.714771 3.454536 2.184034 1.090000 15 O 4.424500 2.924500 2.532973 1.500000 2.532973 16 H 4.004120 2.566023 2.756397 2.219797 3.476334 17 H 1.090000 2.127933 3.499006 4.660218 5.936279 18 H 1.090000 2.127933 2.870214 4.208648 5.237476 19 H 1.090000 2.127933 2.870214 4.208648 5.237476 6 7 8 9 10 6 C 0.000000 7 C 1.424500 0.000000 8 C 2.467306 1.424500 0.000000 9 H 3.454536 2.184034 1.090000 0.000000 10 H 2.184034 1.090000 2.184034 2.514500 0.000000 11 C 1.540000 2.567982 3.878194 4.750285 2.767081 12 O 2.441460 3.717006 4.906957 5.863663 4.033371 13 H 2.288733 2.812210 4.231677 4.923800 2.567982 14 H 2.184034 3.454536 3.939000 5.029000 4.355242 15 O 3.840293 4.349000 3.840293 4.714771 5.439000 16 H 4.681082 4.958100 4.174368 4.874635 6.032924 17 H 6.267902 5.460037 4.036116 3.651571 6.099373 18 H 5.260704 4.266195 2.912384 2.350685 4.762407 19 H 5.260704 4.266195 2.912384 2.350685 4.762407 11 12 13 14 15 11 C 0.000000 12 O 1.275000 0.000000 13 H 1.090000 2.050238 0.000000 14 H 2.767081 2.578783 3.849279 0.000000 15 O 5.100063 5.261869 6.066750 2.742582 0.000000 16 H 6.034013 6.278908 6.953318 3.786186 1.050000 17 H 7.788696 8.634199 8.257120 6.839787 4.896880 18 H 6.703767 7.669817 7.038927 6.242951 4.896880 19 H 6.703767 7.669817 7.038927 6.242951 4.896880 16 17 18 19 16 H 0.000000 17 H 4.264475 0.000000 18 H 4.581396 1.779963 0.000000 19 H 4.581396 1.779963 1.779963 0.000000 Stoichiometry C8H8O3 Framework group CS[SG(C8H6O3),X(H2)] Deg. of freedom 34 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 1.497423 -3.426350 0.000000 2 8 0 0.198385 -2.676350 -0.000000 3 6 0 0.198385 -1.176350 -0.000000 4 6 0 -1.035268 -0.464100 -0.000000 5 6 0 -1.035268 0.960400 -0.000000 6 6 0 0.198385 1.672650 0.000000 7 6 0 1.432038 0.960400 0.000000 8 6 0 1.432038 -0.464100 0.000000 9 1 0 2.376006 -1.009100 0.000000 10 1 0 2.376006 1.505400 0.000000 11 6 0 0.198385 3.212650 0.000000 12 8 0 -0.905798 3.850150 0.000000 13 1 0 1.142352 3.757650 0.000000 14 1 0 -1.979236 1.505400 -0.000000 15 8 0 -2.334307 -1.214100 -0.000000 16 1 0 -2.334307 -2.264100 0.000000 17 1 0 1.298248 -4.497998 -0.000000 18 1 0 2.068994 -3.163026 -0.889981 19 1 0 2.068994 -3.163026 0.889981 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2324642 0.6350590 0.4959643 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 267 symmetry adapted cartesian basis functions of A' symmetry. There are 100 symmetry adapted cartesian basis functions of A" symmetry. There are 245 symmetry adapted basis functions of A' symmetry. There are 100 symmetry adapted basis functions of A" symmetry. 345 basis functions, 526 primitive gaussians, 367 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 557.8347890572 Hartrees. NAtoms= 19 NActive= 19 NUniq= 18 SFac= 1.11D+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= 345 RedAO= T EigKep= 1.83D-06 NBF= 245 100 NBsUse= 345 1.00D-06 EigRej= -1.00D+00 NBFU= 245 100 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (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') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (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. SCF Done: E(RB3LYP) = -535.435359441 A.U. after 14 cycles NFock= 14 Conv=0.94D-08 -V/T= 2.0066 ********************************************************************** 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') (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') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (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 -- -19.17562 -19.16121 -19.12718 -10.27847 -10.27568 Alpha occ. eigenvalues -- -10.27450 -10.24819 -10.21402 -10.21129 -10.21074 Alpha occ. eigenvalues -- -10.20894 -1.03596 -1.02116 -1.00734 -0.86870 Alpha occ. eigenvalues -- -0.77642 -0.76531 -0.71967 -0.65213 -0.63103 Alpha occ. eigenvalues -- -0.59671 -0.54264 -0.52000 -0.50681 -0.47556 Alpha occ. eigenvalues -- -0.47469 -0.46734 -0.44918 -0.43703 -0.41693 Alpha occ. eigenvalues -- -0.41633 -0.39720 -0.38590 -0.36153 -0.35369 Alpha occ. eigenvalues -- -0.34661 -0.33095 -0.26994 -0.26614 -0.24715 Alpha virt. eigenvalues -- -0.08426 -0.03805 -0.02194 -0.01133 0.00471 Alpha virt. eigenvalues -- 0.00636 0.02603 0.03086 0.03661 0.03682 Alpha virt. eigenvalues -- 0.04455 0.05761 0.05787 0.07274 0.07744 Alpha virt. eigenvalues -- 0.08196 0.09220 0.09490 0.10074 0.11572 Alpha virt. eigenvalues -- 0.11839 0.12486 0.12649 0.12651 0.13290 Alpha virt. eigenvalues -- 0.13914 0.14581 0.15070 0.15224 0.16253 Alpha virt. eigenvalues -- 0.17128 0.17299 0.17905 0.19069 0.19296 Alpha virt. eigenvalues -- 0.19387 0.19693 0.20367 0.21235 0.21690 Alpha virt. eigenvalues -- 0.22459 0.23412 0.23753 0.24395 0.24940 Alpha virt. eigenvalues -- 0.25639 0.26041 0.27079 0.27582 0.27806 Alpha virt. eigenvalues -- 0.28832 0.29320 0.30981 0.31447 0.31869 Alpha virt. eigenvalues -- 0.32528 0.33516 0.33702 0.35404 0.36836 Alpha virt. eigenvalues -- 0.37526 0.38836 0.40091 0.40332 0.42323 Alpha virt. eigenvalues -- 0.42890 0.45862 0.47316 0.47421 0.48587 Alpha virt. eigenvalues -- 0.49580 0.49963 0.51229 0.52789 0.53151 Alpha virt. eigenvalues -- 0.53966 0.54050 0.56425 0.56910 0.57635 Alpha virt. eigenvalues -- 0.57924 0.58864 0.59753 0.60228 0.61207 Alpha virt. eigenvalues -- 0.62559 0.63068 0.63998 0.65094 0.66147 Alpha virt. eigenvalues -- 0.67462 0.68557 0.68938 0.70918 0.71420 Alpha virt. eigenvalues -- 0.71931 0.74228 0.74346 0.75352 0.76349 Alpha virt. eigenvalues -- 0.76864 0.78153 0.79343 0.81372 0.82921 Alpha virt. eigenvalues -- 0.83334 0.84723 0.86754 0.86926 0.88464 Alpha virt. eigenvalues -- 0.92894 0.94847 0.96205 0.97152 0.99366 Alpha virt. eigenvalues -- 1.01296 1.02214 1.04341 1.06000 1.06337 Alpha virt. eigenvalues -- 1.07705 1.08420 1.08939 1.11089 1.11991 Alpha virt. eigenvalues -- 1.13056 1.13720 1.15618 1.17464 1.19005 Alpha virt. eigenvalues -- 1.19605 1.21148 1.21705 1.22892 1.25361 Alpha virt. eigenvalues -- 1.26646 1.29186 1.29897 1.30210 1.30927 Alpha virt. eigenvalues -- 1.31941 1.32261 1.33049 1.36298 1.38534 Alpha virt. eigenvalues -- 1.39452 1.41792 1.44055 1.46961 1.48446 Alpha virt. eigenvalues -- 1.52219 1.53897 1.55659 1.57348 1.58156 Alpha virt. eigenvalues -- 1.59967 1.64281 1.65677 1.66066 1.68659 Alpha virt. eigenvalues -- 1.69765 1.71240 1.74328 1.75935 1.78132 Alpha virt. eigenvalues -- 1.78873 1.79426 1.84273 1.86049 1.90902 Alpha virt. eigenvalues -- 1.92641 1.94055 1.94234 1.98792 2.00024 Alpha virt. eigenvalues -- 2.05485 2.06272 2.13417 2.13513 2.16001 Alpha virt. eigenvalues -- 2.17826 2.18616 2.19935 2.28553 2.30903 Alpha virt. eigenvalues -- 2.31561 2.33870 2.37634 2.38004 2.42758 Alpha virt. eigenvalues -- 2.49890 2.52031 2.54578 2.57482 2.59068 Alpha virt. eigenvalues -- 2.61751 2.64265 2.66758 2.68487 2.71042 Alpha virt. eigenvalues -- 2.72972 2.74648 2.77560 2.80335 2.80975 Alpha virt. eigenvalues -- 2.82899 2.85139 2.86784 2.87252 2.92254 Alpha virt. eigenvalues -- 2.96673 3.00142 3.01353 3.05452 3.08739 Alpha virt. eigenvalues -- 3.09612 3.10013 3.14603 3.15095 3.20009 Alpha virt. eigenvalues -- 3.22593 3.25567 3.26889 3.28086 3.31292 Alpha virt. eigenvalues -- 3.31543 3.33317 3.35273 3.36181 3.36949 Alpha virt. eigenvalues -- 3.37406 3.39900 3.43724 3.43946 3.44417 Alpha virt. eigenvalues -- 3.51543 3.51559 3.53035 3.53801 3.55516 Alpha virt. eigenvalues -- 3.56307 3.57040 3.57554 3.58611 3.62163 Alpha virt. eigenvalues -- 3.64703 3.67434 3.68275 3.70982 3.71090 Alpha virt. eigenvalues -- 3.78736 3.82154 3.84983 3.86407 3.92631 Alpha virt. eigenvalues -- 3.94095 3.96573 3.99530 4.01079 4.07563 Alpha virt. eigenvalues -- 4.11344 4.15910 4.16625 4.19929 4.39098 Alpha virt. eigenvalues -- 4.39668 4.56786 4.66398 4.75732 4.99020 Alpha virt. eigenvalues -- 5.02353 5.03504 5.12001 5.19657 5.28822 Alpha virt. eigenvalues -- 5.37666 5.59321 5.73377 5.87688 6.78034 Alpha virt. eigenvalues -- 6.80336 6.85159 6.88334 6.95394 6.97707 Alpha virt. eigenvalues -- 6.98377 6.98652 7.03131 7.20048 7.23225 Alpha virt. eigenvalues -- 7.27430 7.32488 7.41876 7.50221 23.61186 Alpha virt. eigenvalues -- 23.84498 23.90229 23.92594 23.95194 24.03048 Alpha virt. eigenvalues -- 24.07928 24.08608 49.92578 49.95359 50.01109 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.833980 0.176978 -0.050821 0.059211 0.008894 -0.009896 2 O 0.176978 8.387357 0.634179 -0.641337 0.012678 -0.050220 3 C -0.050821 0.634179 8.635538 -1.635892 -1.138319 -1.144764 4 C 0.059211 -0.641337 -1.635892 11.114095 -1.851339 0.368082 5 C 0.008894 0.012678 -1.138319 -1.851339 10.189032 -0.128404 6 C -0.009896 -0.050220 -1.144764 0.368082 -0.128404 6.870738 7 C -0.028912 0.095310 0.094088 -0.780702 0.040139 0.044371 8 C -0.103839 -0.006999 0.424543 -0.904330 -1.537991 0.086201 9 H 0.004316 -0.010515 -0.142805 -0.039408 -0.027831 0.038094 10 H 0.000740 -0.000439 0.021908 -0.020801 0.024878 -0.047850 11 C -0.001052 -0.002244 0.104502 -0.089607 0.402675 -0.494552 12 O 0.000042 -0.000020 0.002143 0.110431 -0.165622 -0.027177 13 H 0.000053 -0.000010 0.005350 0.005167 -0.025220 -0.138794 14 H 0.000182 -0.000306 0.038063 -0.058899 0.421829 -0.069835 15 O 0.001659 0.002338 -0.169715 0.543519 -0.252700 0.006608 16 H 0.002553 0.015656 -0.134827 0.052748 0.096488 0.003141 17 H 0.395332 -0.036014 0.017944 0.016703 0.000383 0.000465 18 H 0.416099 -0.030883 -0.036386 -0.015972 0.001057 -0.000967 19 H 0.416099 -0.030883 -0.036386 -0.015972 0.001057 -0.000967 7 8 9 10 11 12 1 C -0.028912 -0.103839 0.004316 0.000740 -0.001052 0.000042 2 O 0.095310 -0.006999 -0.010515 -0.000439 -0.002244 -0.000020 3 C 0.094088 0.424543 -0.142805 0.021908 0.104502 0.002143 4 C -0.780702 -0.904330 -0.039408 -0.020801 -0.089607 0.110431 5 C 0.040139 -1.537991 -0.027831 0.024878 0.402675 -0.165622 6 C 0.044371 0.086201 0.038094 -0.047850 -0.494552 -0.027177 7 C 8.621810 -1.542820 -0.013898 0.333129 -0.098545 -0.004540 8 C -1.542820 8.863779 0.519779 0.025400 -0.118752 0.037393 9 H -0.013898 0.519779 0.573124 -0.004417 0.003776 -0.000001 10 H 0.333129 0.025400 -0.004417 0.568723 -0.008238 0.000430 11 C -0.098545 -0.118752 0.003776 -0.008238 5.436789 0.392562 12 O -0.004540 0.037393 -0.000001 0.000430 0.392562 8.122197 13 H 0.034334 0.066767 0.000031 0.005928 0.387618 -0.054204 14 H 0.028633 -0.012605 0.000081 -0.000310 -0.006276 0.006080 15 O -0.032244 0.042729 -0.000070 0.000149 -0.006602 0.000270 16 H -0.003598 -0.021406 -0.000041 -0.000002 0.000985 -0.000004 17 H -0.002520 -0.014663 0.000029 -0.000001 0.000024 0.000000 18 H 0.014300 0.026754 -0.000345 0.000035 -0.000050 0.000000 19 H 0.014300 0.026754 -0.000345 0.000035 -0.000050 0.000000 13 14 15 16 17 18 1 C 0.000053 0.000182 0.001659 0.002553 0.395332 0.416099 2 O -0.000010 -0.000306 0.002338 0.015656 -0.036014 -0.030883 3 C 0.005350 0.038063 -0.169715 -0.134827 0.017944 -0.036386 4 C 0.005167 -0.058899 0.543519 0.052748 0.016703 -0.015972 5 C -0.025220 0.421829 -0.252700 0.096488 0.000383 0.001057 6 C -0.138794 -0.069835 0.006608 0.003141 0.000465 -0.000967 7 C 0.034334 0.028633 -0.032244 -0.003598 -0.002520 0.014300 8 C 0.066767 -0.012605 0.042729 -0.021406 -0.014663 0.026754 9 H 0.000031 0.000081 -0.000070 -0.000041 0.000029 -0.000345 10 H 0.005928 -0.000310 0.000149 -0.000002 -0.000001 0.000035 11 C 0.387618 -0.006276 -0.006602 0.000985 0.000024 -0.000050 12 O -0.054204 0.006080 0.000270 -0.000004 0.000000 0.000000 13 H 0.600537 0.000265 0.000024 -0.000000 0.000000 0.000000 14 H 0.000265 0.501249 -0.001430 -0.000042 -0.000000 -0.000002 15 O 0.000024 -0.001430 8.108869 0.249603 -0.000050 0.000120 16 H -0.000000 -0.000042 0.249603 0.429602 0.000077 0.000018 17 H 0.000000 -0.000000 -0.000050 0.000077 0.526573 -0.026289 18 H 0.000000 -0.000002 0.000120 0.000018 -0.026289 0.559881 19 H 0.000000 -0.000002 0.000120 0.000018 -0.026289 -0.046246 19 1 C 0.416099 2 O -0.030883 3 C -0.036386 4 C -0.015972 5 C 0.001057 6 C -0.000967 7 C 0.014300 8 C 0.026754 9 H -0.000345 10 H 0.000035 11 C -0.000050 12 O 0.000000 13 H 0.000000 14 H -0.000002 15 O 0.000120 16 H 0.000018 17 H -0.026289 18 H -0.046246 19 H 0.559881 Mulliken charges: 1 1 C -0.121618 2 O -0.514627 3 C 0.511657 4 C -0.215697 5 C -0.071684 6 C 0.695730 7 C -0.812635 8 C 0.143305 9 H 0.100447 10 H 0.100702 11 C 0.097035 12 O -0.419979 13 H 0.112153 14 H 0.153324 15 O -0.493198 16 H 0.309034 17 H 0.148297 18 H 0.138877 19 H 0.138877 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.304433 2 O -0.514627 3 C 0.511657 4 C -0.215697 5 C 0.081640 6 C 0.695730 7 C -0.711933 8 C 0.243753 11 C 0.209188 12 O -0.419979 15 O -0.184164 Electronic spatial extent (au): = 2142.6408 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.6632 Y= -4.2589 Z= -0.0000 Tot= 6.3154 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.1813 YY= -64.9011 ZZ= -67.3598 XY= 4.7278 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.2994 YY= -0.4204 ZZ= -2.8791 XY= 4.7278 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 10.8688 YYY= -110.2805 ZZZ= 0.0000 XYY= 41.0517 XXY= -18.3140 XXZ= -0.0000 XZZ= -2.9601 YZZ= -2.3129 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -681.3575 YYYY= -2095.0602 ZZZZ= -79.4984 XXXY= 115.7175 XXXZ= -0.0000 YYYX= 213.8964 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -389.7729 XXZZ= -133.9306 YYZZ= -352.4374 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 32.1414 N-N= 5.578347890572D+02 E-N=-2.366393881481D+03 KE= 5.319102283685D+02 Symmetry A' KE= 5.104153661056D+02 Symmetry A" KE= 2.149486226284D+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 0.017697200 -0.000000000 0.029830557 2 8 0.036537902 0.000000000 0.015412561 3 6 -0.017583916 0.000000000 -0.041808704 4 6 -0.046749238 -0.000000000 0.005878758 5 6 -0.016843275 -0.000000000 -0.018440615 6 6 0.011238678 0.000000000 -0.004568287 7 6 -0.022595585 -0.000000000 0.009270136 8 6 0.002643193 -0.000000000 0.023392169 9 1 0.000358102 -0.000000000 0.006896545 10 1 -0.004339874 -0.000000000 0.001786399 11 6 -0.046443877 -0.000000000 0.076042591 12 8 0.006528867 0.000000000 -0.080732333 13 1 0.002477186 0.000000000 -0.006236061 14 1 -0.000256991 0.000000000 -0.005734946 15 8 0.010905946 0.000000000 -0.034761981 16 1 0.068053396 0.000000000 0.013056964 17 1 -0.000805358 -0.000000000 0.010840508 18 1 -0.000411178 0.001240025 -0.000062130 19 1 -0.000411178 -0.001240025 -0.000062130 ------------------------------------------------------------------- Cartesian Forces: Max 0.080732333 RMS 0.022892828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.080732239 RMS 0.020841119 Search for a local minimum. Step number 1 out of a maximum of 93 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 0.00369 0.00369 0.00369 Eigenvalues --- 0.01290 0.01499 0.01531 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.09988 Eigenvalues --- 0.09988 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.22000 Eigenvalues --- 0.22374 0.23490 0.24608 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.28519 0.32377 0.32377 Eigenvalues --- 0.32377 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.38520 0.38815 Eigenvalues --- 0.39877 0.41790 0.41790 0.41790 0.41790 Eigenvalues --- 0.74643 RFO step: Lambda=-8.18440145D-02 EMin= 2.36824211D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.664 Iteration 1 RMS(Cart)= 0.08352471 RMS(Int)= 0.00182167 Iteration 2 RMS(Cart)= 0.00215470 RMS(Int)= 0.00003838 Iteration 3 RMS(Cart)= 0.00000871 RMS(Int)= 0.00003802 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003802 ClnCor: largest displacement from symmetrization is 1.51D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83459 -0.04055 0.00000 -0.06640 -0.06640 2.76819 R2 2.05980 -0.00285 0.00000 -0.00441 -0.00441 2.05539 R3 2.05980 0.00084 0.00000 0.00130 0.00130 2.06110 R4 2.05980 0.00084 0.00000 0.00130 0.00130 2.06110 R5 2.83459 -0.07354 0.00000 -0.12042 -0.12042 2.71417 R6 2.69191 -0.03115 0.00000 -0.04183 -0.04179 2.65012 R7 2.69191 -0.03056 0.00000 -0.04067 -0.04066 2.65126 R8 2.69191 -0.04383 0.00000 -0.05862 -0.05861 2.63331 R9 2.83459 -0.07923 0.00000 -0.12975 -0.12975 2.70484 R10 2.69191 -0.02578 0.00000 -0.03422 -0.03423 2.65769 R11 2.05980 -0.00573 0.00000 -0.00886 -0.00886 2.05094 R12 2.69191 -0.02434 0.00000 -0.03194 -0.03197 2.65995 R13 2.91018 -0.03789 0.00000 -0.06856 -0.06856 2.84162 R14 2.69191 -0.03130 0.00000 -0.04123 -0.04125 2.65066 R15 2.05980 -0.00465 0.00000 -0.00719 -0.00719 2.05262 R16 2.05980 -0.00690 0.00000 -0.01065 -0.01065 2.04915 R17 2.40940 -0.08073 0.00000 -0.06474 -0.06474 2.34466 R18 2.05980 0.00526 0.00000 0.00813 0.00813 2.06793 R19 1.98421 -0.06546 0.00000 -0.09047 -0.09047 1.89374 A1 1.91063 -0.01724 0.00000 -0.04935 -0.04946 1.86117 A2 1.91063 0.00298 0.00000 0.00919 0.00905 1.91969 A3 1.91063 0.00298 0.00000 0.00919 0.00905 1.91969 A4 1.91063 0.00437 0.00000 0.00999 0.00987 1.92051 A5 1.91063 0.00437 0.00000 0.00999 0.00987 1.92051 A6 1.91063 0.00254 0.00000 0.01100 0.01084 1.92148 A7 2.09440 -0.02326 0.00000 -0.04656 -0.04656 2.04784 A8 2.09440 -0.02174 0.00000 -0.04332 -0.04334 2.05105 A9 2.09440 0.01780 0.00000 0.03584 0.03582 2.13021 A10 2.09440 0.00394 0.00000 0.00748 0.00753 2.10192 A11 2.09440 0.00450 0.00000 0.00810 0.00815 2.10255 A12 2.09440 0.00452 0.00000 0.00951 0.00948 2.10388 A13 2.09440 -0.00902 0.00000 -0.01761 -0.01763 2.07676 A14 2.09440 -0.00482 0.00000 -0.01078 -0.01078 2.08362 A15 2.09440 0.00214 0.00000 0.00466 0.00466 2.09906 A16 2.09440 0.00267 0.00000 0.00612 0.00612 2.10051 A17 2.09440 0.00251 0.00000 0.00607 0.00603 2.10043 A18 2.09440 -0.00257 0.00000 -0.00568 -0.00565 2.08874 A19 2.09440 0.00007 0.00000 -0.00040 -0.00038 2.09402 A20 2.09440 -0.00070 0.00000 0.00016 0.00011 2.09450 A21 2.09440 0.00099 0.00000 0.00168 0.00171 2.09610 A22 2.09440 -0.00029 0.00000 -0.00184 -0.00181 2.09258 A23 2.09440 -0.00542 0.00000 -0.01103 -0.01104 2.08336 A24 2.09440 0.00308 0.00000 0.00653 0.00653 2.10093 A25 2.09440 0.00234 0.00000 0.00450 0.00451 2.09890 A26 2.09440 0.01334 0.00000 0.02936 0.02936 2.12376 A27 2.09440 -0.01096 0.00000 -0.02645 -0.02645 2.06794 A28 2.09440 -0.00239 0.00000 -0.00291 -0.00291 2.09148 A29 2.09440 -0.04508 0.00000 -0.12381 -0.12381 1.97059 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 -0.00338 0.00000 -0.01237 -0.01240 -1.05960 D3 1.04720 0.00338 0.00000 0.01237 0.01240 1.05960 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D8 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D21 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D25 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D26 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D27 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D28 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D32 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.080732 0.000450 NO RMS Force 0.020841 0.000300 NO Maximum Displacement 0.320864 0.001800 NO RMS Displacement 0.083074 0.001200 NO Predicted change in Energy=-4.000360D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.053983 -0.000000 0.098286 2 8 0 0.039331 -0.000000 1.563077 3 6 0 1.308598 -0.000000 2.235273 4 6 0 1.299081 -0.000000 3.637624 5 6 0 2.495334 -0.000000 4.352316 6 6 0 3.716216 0.000000 3.654196 7 6 0 3.730560 0.000000 2.246685 8 6 0 2.523098 0.000000 1.532879 9 1 0 2.529377 0.000000 0.448535 10 1 0 4.675807 0.000000 1.711584 11 6 0 5.011033 0.000000 4.418801 12 8 0 5.035288 -0.000000 5.659304 13 1 0 5.949491 0.000000 3.855957 14 1 0 2.484181 -0.000000 5.437570 15 8 0 0.061437 -0.000000 4.356632 16 1 0 -0.739533 -0.000000 3.754387 17 1 0 -0.984983 -0.000000 -0.223533 18 1 0 0.559128 0.893942 -0.269536 19 1 0 0.559128 -0.893942 -0.269536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.464864 0.000000 3 C 2.478058 1.436274 0.000000 4 C 3.751957 2.427079 1.402383 0.000000 5 C 4.904790 3.716423 2.426976 1.393487 0.000000 6 C 5.104551 4.229924 2.794632 2.417192 1.406387 7 C 4.258266 3.753996 2.421989 2.801214 2.441201 8 C 2.855623 2.483950 1.402985 2.434783 2.819574 9 H 2.500050 2.728100 2.163963 3.418175 3.903929 10 H 4.895302 4.638853 3.407689 3.887404 3.424606 11 C 6.575651 5.733496 4.298351 3.793261 2.516577 12 O 7.465810 6.460546 5.060851 4.248110 2.856499 13 H 6.991216 6.339344 4.915741 4.655533 3.489638 14 H 5.866329 4.581374 3.411261 2.155057 1.085312 15 O 4.258353 2.793643 2.460808 1.431340 2.433901 16 H 3.741222 2.325612 2.550009 2.041954 3.289663 17 H 1.087667 2.059416 3.362475 4.486143 5.749000 18 H 1.090686 2.104232 2.763133 4.075851 5.090141 19 H 1.090686 2.104232 2.763133 4.075851 5.090141 6 7 8 9 10 6 C 0.000000 7 C 1.407584 0.000000 8 C 2.433828 1.402670 0.000000 9 H 3.418311 2.162448 1.084362 0.000000 10 H 2.166692 1.086197 2.160114 2.490473 0.000000 11 C 1.503720 2.521448 3.810298 4.682054 2.727893 12 O 2.400086 3.653531 4.830992 5.782016 3.964053 13 H 2.242371 2.741061 4.139669 4.827806 2.494114 14 H 2.167564 3.425669 3.904885 4.989240 4.322753 15 O 3.721670 4.232534 3.746113 4.622116 5.318711 16 H 4.456875 4.717509 3.947133 4.649132 5.787827 17 H 6.094100 5.323375 3.923215 3.578045 5.982410 18 H 5.114881 4.145899 2.811585 2.279614 4.655214 19 H 5.114881 4.145899 2.811585 2.279614 4.655214 11 12 13 14 15 11 C 0.000000 12 O 1.240740 0.000000 13 H 1.094303 2.021838 0.000000 14 H 2.724495 2.560725 3.809183 0.000000 15 O 4.949986 5.141609 5.909303 2.652945 0.000000 16 H 5.788821 6.080893 6.689795 3.636679 1.002124 17 H 7.583105 8.417330 8.045444 6.639517 4.698181 18 H 6.526798 7.482399 6.846520 6.089009 4.737960 19 H 6.526798 7.482399 6.846520 6.089009 4.737960 16 17 18 19 16 H 0.000000 17 H 3.985485 0.000000 18 H 4.321760 1.784805 0.000000 19 H 4.321760 1.784805 1.787884 0.000000 Stoichiometry C8H8O3 Framework group CS[SG(C8H6O3),X(H2)] Deg. of freedom 34 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 3.615771 -0.110782 -0.000000 2 8 0 2.422295 -0.960160 0.000000 3 6 0 1.145179 -0.303000 0.000000 4 6 0 -0.000000 -1.112471 0.000000 5 6 0 -1.270245 -0.539510 0.000000 6 6 0 -1.395366 0.861300 -0.000000 7 6 0 -0.248712 1.677681 -0.000000 8 6 0 1.027213 1.095017 -0.000000 9 1 0 1.913321 1.720041 -0.000000 10 1 0 -0.350022 2.759143 -0.000000 11 6 0 -2.762910 1.486598 -0.000000 12 8 0 -3.794600 0.797358 -0.000000 13 1 0 -2.837575 2.578350 -0.000000 14 1 0 -2.154314 -1.169053 0.000000 15 8 0 0.117564 -2.538975 0.000000 16 1 0 1.069581 -2.851888 0.000000 17 1 0 4.473753 -0.779278 -0.000000 18 1 0 3.628798 0.513953 -0.893942 19 1 0 3.628798 0.513953 0.893942 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3580632 0.6678259 0.5221663 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 267 symmetry adapted cartesian basis functions of A' symmetry. There are 100 symmetry adapted cartesian basis functions of A" symmetry. There are 245 symmetry adapted basis functions of A' symmetry. There are 100 symmetry adapted basis functions of A" symmetry. 345 basis functions, 526 primitive gaussians, 367 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 571.5878915781 Hartrees. NAtoms= 19 NActive= 19 NUniq= 18 SFac= 1.11D+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= 345 RedAO= T EigKep= 1.61D-06 NBF= 245 100 NBsUse= 345 1.00D-06 EigRej= -1.00D+00 NBFU= 245 100 Initial guess from the checkpoint file: "/scratch/webmo-1704971/261999/Gau-172773.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.843956 0.000000 -0.000000 -0.536413 Ang= -64.88 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') (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') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (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= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -535.476945511 A.U. after 13 cycles NFock= 13 Conv=0.31D-08 -V/T= 2.0051 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 0.004735954 -0.000000000 0.020190129 2 8 0.029139950 0.000000000 0.008820986 3 6 -0.019764990 0.000000000 -0.033256361 4 6 -0.036699520 -0.000000000 0.016913168 5 6 -0.006738093 0.000000000 -0.009099849 6 6 0.011952696 0.000000000 -0.002692263 7 6 -0.009448513 -0.000000000 0.005100818 8 6 0.002450838 -0.000000000 0.010757519 9 1 0.000828823 -0.000000000 0.003394053 10 1 -0.001505411 -0.000000000 0.000955272 11 6 -0.025586759 -0.000000000 0.042330840 12 8 0.004106986 0.000000000 -0.040067550 13 1 0.002833347 0.000000000 -0.006109922 14 1 0.000137493 0.000000000 -0.002519770 15 8 0.011916768 0.000000000 -0.027021262 16 1 0.032837428 0.000000000 0.010498761 17 1 -0.000114475 -0.000000000 0.003475241 18 1 -0.000541261 0.000602878 -0.000834905 19 1 -0.000541261 -0.000602878 -0.000834905 ------------------------------------------------------------------- Cartesian Forces: Max 0.042330840 RMS 0.014025892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.046997601 RMS 0.010716883 Search for a local minimum. Step number 2 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.16D-02 DEPred=-4.00D-02 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 3.01D-01 DXNew= 5.0454D-01 9.0151D-01 Trust test= 1.04D+00 RLast= 3.01D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00369 0.00369 0.00369 Eigenvalues --- 0.01293 0.01501 0.01533 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.09921 Eigenvalues --- 0.10283 0.15805 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16729 0.21174 Eigenvalues --- 0.22398 0.23176 0.23621 0.24615 0.25000 Eigenvalues --- 0.25000 0.25581 0.28889 0.29340 0.32377 Eigenvalues --- 0.32416 0.34789 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34866 0.38496 0.38712 Eigenvalues --- 0.39684 0.41752 0.41790 0.41790 0.46129 Eigenvalues --- 0.73035 RFO step: Lambda=-5.83466946D-03 EMin= 2.36824211D-03 Quartic linear search produced a step of 0.77586. Iteration 1 RMS(Cart)= 0.08746626 RMS(Int)= 0.00221887 Iteration 2 RMS(Cart)= 0.00360504 RMS(Int)= 0.00004173 Iteration 3 RMS(Cart)= 0.00000806 RMS(Int)= 0.00004150 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004150 ClnCor: largest displacement from symmetrization is 1.54D-08 for atom 19. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76819 -0.02196 -0.05151 -0.01666 -0.06817 2.70002 R2 2.05539 -0.00092 -0.00342 0.00199 -0.00143 2.05396 R3 2.06110 0.00053 0.00101 0.00069 0.00170 2.06280 R4 2.06110 0.00053 0.00101 0.00069 0.00170 2.06280 R5 2.71417 -0.04330 -0.09343 -0.04892 -0.14235 2.57182 R6 2.65012 -0.00689 -0.03243 0.03089 -0.00152 2.64860 R7 2.65126 -0.01087 -0.03154 0.01254 -0.01899 2.63226 R8 2.63331 -0.01563 -0.04547 0.01794 -0.02753 2.60578 R9 2.70484 -0.04700 -0.10067 -0.05455 -0.15522 2.54962 R10 2.65769 -0.00841 -0.02656 0.01316 -0.01340 2.64428 R11 2.05094 -0.00252 -0.00687 0.00062 -0.00626 2.04468 R12 2.65995 -0.01084 -0.02480 -0.00031 -0.02512 2.63482 R13 2.84162 -0.01801 -0.05319 -0.00054 -0.05373 2.78788 R14 2.65066 -0.01140 -0.03201 0.01082 -0.02120 2.62946 R15 2.05262 -0.00178 -0.00558 0.00182 -0.00375 2.04886 R16 2.04915 -0.00339 -0.00827 -0.00105 -0.00932 2.03983 R17 2.34466 -0.03998 -0.05023 -0.01297 -0.06320 2.28146 R18 2.06793 0.00557 0.00631 0.01577 0.02208 2.09001 R19 1.89374 -0.03256 -0.07019 -0.01255 -0.08275 1.81099 A1 1.86117 -0.00620 -0.03838 0.03121 -0.00725 1.85392 A2 1.91969 0.00203 0.00702 0.00479 0.01165 1.93134 A3 1.91969 0.00203 0.00702 0.00479 0.01165 1.93134 A4 1.92051 0.00071 0.00766 -0.01407 -0.00649 1.91401 A5 1.92051 0.00071 0.00766 -0.01407 -0.00649 1.91401 A6 1.92148 0.00054 0.00841 -0.01145 -0.00326 1.91822 A7 2.04784 -0.00117 -0.03612 0.06963 0.03351 2.08134 A8 2.05105 -0.01576 -0.03363 -0.03732 -0.07095 1.98010 A9 2.13021 0.01548 0.02779 0.04715 0.07493 2.20514 A10 2.10192 0.00028 0.00584 -0.00983 -0.00397 2.09795 A11 2.10255 0.00063 0.00632 -0.00877 -0.00243 2.10012 A12 2.10388 0.00003 0.00736 -0.01587 -0.00852 2.09535 A13 2.07676 -0.00066 -0.01368 0.02464 0.01095 2.08771 A14 2.08362 -0.00049 -0.00836 0.01451 0.00615 2.08977 A15 2.09906 0.00036 0.00362 -0.00457 -0.00096 2.09810 A16 2.10051 0.00013 0.00474 -0.00994 -0.00520 2.09531 A17 2.10043 -0.00008 0.00468 -0.01174 -0.00708 2.09334 A18 2.08874 0.00092 -0.00439 0.01636 0.01199 2.10073 A19 2.09402 -0.00084 -0.00029 -0.00462 -0.00490 2.08912 A20 2.09450 0.00120 0.00008 0.00834 0.00841 2.10291 A21 2.09610 -0.00069 0.00133 -0.00870 -0.00736 2.08874 A22 2.09258 -0.00051 -0.00141 0.00035 -0.00105 2.09154 A23 2.08336 -0.00154 -0.00856 0.00749 -0.00107 2.08228 A24 2.10093 0.00164 0.00507 0.00352 0.00859 2.10952 A25 2.09890 -0.00010 0.00350 -0.01101 -0.00751 2.09139 A26 2.12376 0.01025 0.02278 0.02905 0.05184 2.17560 A27 2.06794 -0.00904 -0.02053 -0.03271 -0.05323 2.01471 A28 2.09148 -0.00121 -0.00226 0.00366 0.00140 2.09288 A29 1.97059 -0.02148 -0.09606 0.01898 -0.07708 1.89350 D1 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.05960 -0.00166 -0.00962 0.00403 -0.00570 -1.06530 D3 1.05960 0.00166 0.00962 -0.00403 0.00570 1.06530 D4 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D13 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D14 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D15 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D21 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D22 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D23 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D24 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D31 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D33 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.046998 0.000450 NO RMS Force 0.010717 0.000300 NO Maximum Displacement 0.348942 0.001800 NO RMS Displacement 0.086718 0.001200 NO Predicted change in Energy=-1.669758D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.016955 -0.000000 0.181981 2 8 0 0.114267 -0.000000 1.607452 3 6 0 1.344199 -0.000000 2.190068 4 6 0 1.297837 -0.000000 3.590878 5 6 0 2.464367 -0.000000 4.326152 6 6 0 3.699395 0.000000 3.668330 7 6 0 3.745577 0.000000 2.274806 8 6 0 2.570551 0.000000 1.529519 9 1 0 2.618729 0.000000 0.451163 10 1 0 4.704844 0.000000 1.769512 11 6 0 4.955991 0.000000 4.441266 12 8 0 5.020369 -0.000000 5.646845 13 1 0 5.883862 0.000000 3.839388 14 1 0 2.426394 -0.000000 5.407486 15 8 0 0.108327 -0.000000 4.227599 16 1 0 -0.588539 -0.000000 3.569735 17 1 0 -1.044938 -0.000000 -0.049869 18 1 0 0.484184 0.893659 -0.235905 19 1 0 0.484184 -0.893659 -0.235905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.428788 0.000000 3 C 2.407071 1.360946 0.000000 4 C 3.641598 2.309722 1.401576 0.000000 5 C 4.812897 3.593648 2.411977 1.378921 0.000000 6 C 5.070995 4.135258 2.780684 2.402807 1.399294 7 C 4.275808 3.692124 2.402873 2.779114 2.418578 8 C 2.887336 2.457520 1.392934 2.422603 2.798649 9 H 2.615662 2.758502 2.155973 3.406254 3.878063 10 H 4.949400 4.593437 3.386858 3.863298 3.399433 11 C 6.521931 5.610062 4.255929 3.755696 2.494281 12 O 7.409378 6.355040 5.046140 4.252558 2.877042 13 H 6.913553 6.186256 4.829989 4.592753 3.453966 14 H 5.754241 4.448167 3.394543 2.138623 1.082000 15 O 4.046649 2.620154 2.383046 1.349203 2.358101 16 H 3.441439 2.084345 2.374649 1.886494 3.145219 17 H 1.086909 2.022490 3.274949 4.329391 5.609348 18 H 1.091585 2.081688 2.724627 4.013093 5.052931 19 H 1.091585 2.081688 2.724627 4.013093 5.052931 6 7 8 9 10 6 C 0.000000 7 C 1.394289 0.000000 8 C 2.418429 1.391452 0.000000 9 H 3.393818 2.143703 1.079431 0.000000 10 H 2.148589 1.084212 2.147744 2.467777 0.000000 11 C 1.475284 2.481663 3.764119 4.624253 2.683532 12 O 2.378969 3.604960 4.791031 5.723896 3.890149 13 H 2.191154 2.649562 4.039001 4.705440 2.382114 14 H 2.155271 3.399107 3.880646 4.960053 4.292573 15 O 3.634357 4.128315 3.652696 4.534709 5.212500 16 H 4.289067 4.523428 3.760630 4.473484 5.591128 17 H 6.027744 5.324767 3.945406 3.697768 6.030766 18 H 5.136073 4.211766 2.875460 2.413911 4.757551 19 H 5.136073 4.211766 2.875460 2.413911 4.757551 11 12 13 14 15 11 C 0.000000 12 O 1.207296 0.000000 13 H 1.105984 2.003127 0.000000 14 H 2.707848 2.604995 3.796447 0.000000 15 O 4.852370 5.112966 5.788567 2.601071 0.000000 16 H 5.612609 5.981157 6.478016 3.530885 0.958336 17 H 7.495428 8.321087 7.945728 6.467833 4.430209 18 H 6.532350 7.482134 6.823720 6.034787 4.567577 19 H 6.532350 7.482134 6.823720 6.034787 4.567577 16 17 18 19 16 H 0.000000 17 H 3.648265 0.000000 18 H 4.053672 1.780856 0.000000 19 H 4.053672 1.780856 1.787317 0.000000 Stoichiometry C8H8O3 Framework group CS[SG(C8H6O3),X(H2)] Deg. of freedom 34 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 3.557681 -0.319503 0.000000 2 8 0 2.308183 -1.012460 -0.000000 3 6 0 1.150719 -0.296603 0.000000 4 6 0 0.000000 -1.096766 -0.000000 5 6 0 -1.251159 -0.517090 -0.000000 6 6 0 -1.370101 0.877139 0.000000 7 6 0 -0.225400 1.673192 0.000000 8 6 0 1.038780 1.091826 0.000000 9 1 0 1.917828 1.718283 0.000000 10 1 0 -0.322527 2.753045 0.000000 11 6 0 -2.701820 1.511954 0.000000 12 8 0 -3.748831 0.910847 -0.000000 13 1 0 -2.700806 2.617938 0.000000 14 1 0 -2.138252 -1.136599 -0.000000 15 8 0 0.111920 -2.441319 -0.000000 16 1 0 1.042865 -2.668801 -0.000000 17 1 0 4.329375 -1.084917 0.000000 18 1 0 3.654569 0.299807 -0.893659 19 1 0 3.654569 0.299807 0.893659 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5290562 0.6804221 0.5380076 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 267 symmetry adapted cartesian basis functions of A' symmetry. There are 100 symmetry adapted cartesian basis functions of A" symmetry. There are 245 symmetry adapted basis functions of A' symmetry. There are 100 symmetry adapted basis functions of A" symmetry. 345 basis functions, 526 primitive gaussians, 367 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 582.1091656909 Hartrees. NAtoms= 19 NActive= 19 NUniq= 18 SFac= 1.11D+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= 345 RedAO= T EigKep= 1.56D-06 NBF= 245 100 NBsUse= 345 1.00D-06 EigRej= -1.00D+00 NBFU= 245 100 Initial guess from the checkpoint file: "/scratch/webmo-1704971/261999/Gau-172773.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999892 -0.000000 0.000000 0.014722 Ang= 1.69 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') (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') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (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= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -535.490157879 A.U. after 13 cycles NFock= 13 Conv=0.26D-08 -V/T= 2.0037 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 0.001896003 -0.000000000 0.002520804 2 8 -0.003296886 0.000000000 -0.004187439 3 6 0.004706416 0.000000000 -0.006441544 4 6 0.006089700 0.000000000 0.006007131 5 6 0.001143715 0.000000000 -0.001502846 6 6 0.001697856 0.000000000 -0.001491479 7 6 0.000370021 -0.000000000 0.001143693 8 6 -0.001926063 -0.000000000 0.001017923 9 1 -0.000546349 0.000000000 -0.001365015 10 1 -0.000212840 -0.000000000 -0.000206395 11 6 -0.003115443 -0.000000000 -0.003600061 12 8 0.000788094 -0.000000000 0.007282233 13 1 0.001130704 0.000000000 -0.003031196 14 1 -0.000136436 -0.000000000 0.000234313 15 8 -0.001977715 -0.000000000 0.009820216 16 1 -0.006941190 -0.000000000 -0.005816081 17 1 -0.000216735 -0.000000000 0.000625589 18 1 0.000273574 0.000558370 -0.000504923 19 1 0.000273574 -0.000558370 -0.000504923 ------------------------------------------------------------------- Cartesian Forces: Max 0.009820216 RMS 0.002850721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009752902 RMS 0.002216258 Search for a local minimum. Step number 3 out of a maximum of 93 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= -1.32D-02 DEPred=-1.67D-02 R= 7.91D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 8.4853D-01 9.0112D-01 Trust test= 7.91D-01 RLast= 3.00D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00369 0.00369 0.00369 Eigenvalues --- 0.01290 0.01497 0.01533 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.09790 Eigenvalues --- 0.10287 0.15835 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16042 0.17036 0.21575 Eigenvalues --- 0.22402 0.23459 0.24550 0.24895 0.25000 Eigenvalues --- 0.25371 0.25794 0.28832 0.30927 0.32390 Eigenvalues --- 0.33279 0.34787 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34822 0.35026 0.38447 0.38638 Eigenvalues --- 0.40662 0.41745 0.41790 0.41907 0.50317 Eigenvalues --- 0.74776 RFO step: Lambda=-7.12980928D-04 EMin= 2.36824211D-03 Quartic linear search produced a step of -0.08735. Iteration 1 RMS(Cart)= 0.02309633 RMS(Int)= 0.00013780 Iteration 2 RMS(Cart)= 0.00021437 RMS(Int)= 0.00000362 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000362 ClnCor: largest displacement from symmetrization is 6.20D-10 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70002 -0.00228 0.00595 -0.01462 -0.00867 2.69135 R2 2.05396 0.00008 0.00013 -0.00007 0.00005 2.05401 R3 2.06280 0.00077 -0.00015 0.00220 0.00205 2.06484 R4 2.06280 0.00077 -0.00015 0.00220 0.00205 2.06484 R5 2.57182 0.00185 0.01243 -0.01122 0.00121 2.57303 R6 2.64860 0.00855 0.00013 0.01761 0.01775 2.66634 R7 2.63226 -0.00245 0.00166 -0.00811 -0.00645 2.62581 R8 2.60578 0.00089 0.00240 -0.00177 0.00064 2.60642 R9 2.54962 0.00975 0.01356 0.00962 0.02317 2.57280 R10 2.64428 0.00097 0.00117 -0.00013 0.00104 2.64532 R11 2.04468 0.00024 0.00055 -0.00021 0.00034 2.04502 R12 2.63482 -0.00061 0.00219 -0.00481 -0.00262 2.63221 R13 2.78788 -0.00068 0.00469 -0.00959 -0.00490 2.78298 R14 2.62946 -0.00011 0.00185 -0.00365 -0.00180 2.62766 R15 2.04886 -0.00009 0.00033 -0.00081 -0.00048 2.04838 R16 2.03983 0.00134 0.00081 0.00236 0.00317 2.04300 R17 2.28146 0.00731 0.00552 0.00272 0.00824 2.28970 R18 2.09001 0.00260 -0.00193 0.00891 0.00698 2.09699 R19 1.81099 0.00904 0.00723 0.01102 0.01825 1.82924 A1 1.85392 -0.00119 0.00063 -0.01150 -0.01087 1.84305 A2 1.93134 0.00048 -0.00102 0.00494 0.00392 1.93526 A3 1.93134 0.00048 -0.00102 0.00494 0.00392 1.93526 A4 1.91401 0.00017 0.00057 -0.00003 0.00053 1.91454 A5 1.91401 0.00017 0.00057 -0.00003 0.00053 1.91454 A6 1.91822 -0.00013 0.00028 0.00128 0.00155 1.91977 A7 2.08134 -0.00379 -0.00293 -0.01298 -0.01591 2.06543 A8 1.98010 0.00334 0.00620 0.00356 0.00976 1.98986 A9 2.20514 -0.00404 -0.00654 -0.00690 -0.01345 2.19169 A10 2.09795 0.00070 0.00035 0.00334 0.00368 2.10164 A11 2.10012 -0.00299 0.00021 -0.00942 -0.00920 2.09092 A12 2.09535 0.00111 0.00074 0.00308 0.00382 2.09918 A13 2.08771 0.00187 -0.00096 0.00634 0.00538 2.09309 A14 2.08977 0.00070 -0.00054 0.00343 0.00290 2.09267 A15 2.09810 -0.00048 0.00008 -0.00229 -0.00221 2.09589 A16 2.09531 -0.00022 0.00045 -0.00114 -0.00069 2.09463 A17 2.09334 0.00068 0.00062 0.00117 0.00179 2.09513 A18 2.10073 0.00048 -0.00105 0.00304 0.00199 2.10271 A19 2.08912 -0.00116 0.00043 -0.00421 -0.00378 2.08534 A20 2.10291 0.00054 -0.00073 0.00130 0.00056 2.10347 A21 2.08874 0.00002 0.00064 0.00078 0.00143 2.09017 A22 2.09154 -0.00056 0.00009 -0.00209 -0.00199 2.08955 A23 2.08228 0.00037 0.00009 0.00019 0.00027 2.08255 A24 2.10952 -0.00080 -0.00075 -0.00274 -0.00348 2.10603 A25 2.09139 0.00043 0.00066 0.00255 0.00321 2.09460 A26 2.17560 0.00195 -0.00453 0.01424 0.00971 2.18531 A27 2.01471 -0.00299 0.00465 -0.02205 -0.01740 1.99730 A28 2.09288 0.00104 -0.00012 0.00781 0.00769 2.10057 A29 1.89350 0.00097 0.00673 -0.01000 -0.00327 1.89024 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.06530 -0.00024 0.00050 -0.00417 -0.00368 -1.06898 D3 1.06530 0.00024 -0.00050 0.00417 0.00368 1.06898 D4 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D5 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 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 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D15 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 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 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D21 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D31 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D32 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D33 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D34 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D35 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.009753 0.000450 NO RMS Force 0.002216 0.000300 NO Maximum Displacement 0.076094 0.001800 NO RMS Displacement 0.023096 0.001200 NO Predicted change in Energy=-5.013957D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.048468 -0.000000 0.179707 2 8 0 0.109197 -0.000000 1.602613 3 6 0 1.334059 -0.000000 2.197288 4 6 0 1.287619 -0.000000 3.607491 5 6 0 2.461274 -0.000000 4.331985 6 6 0 3.692508 0.000000 3.665930 7 6 0 3.732136 0.000000 2.273591 8 6 0 2.554860 0.000000 1.533655 9 1 0 2.595194 0.000000 0.453299 10 1 0 4.688075 0.000000 1.762570 11 6 0 4.953373 0.000000 4.426877 12 8 0 5.039954 -0.000000 5.635435 13 1 0 5.868417 0.000000 3.799121 14 1 0 2.431031 -0.000000 5.413741 15 8 0 0.089869 -0.000000 4.254781 16 1 0 -0.614500 -0.000000 3.590796 17 1 0 -1.009944 -0.000000 -0.067667 18 1 0 0.522483 0.895033 -0.230356 19 1 0 0.522483 -0.895033 -0.230356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.424202 0.000000 3 C 2.392358 1.361589 0.000000 4 C 3.644887 2.325557 1.410968 0.000000 5 C 4.802400 3.603018 2.414031 1.379260 0.000000 6 C 5.043092 4.134899 2.778343 2.405599 1.399845 7 C 4.237187 3.684548 2.399291 2.784772 2.419107 8 C 2.848714 2.446634 1.389519 2.430370 2.799895 9 H 2.561379 2.738814 2.152199 3.414481 3.880998 10 H 4.902184 4.581671 3.382071 3.868699 3.400079 11 C 6.488185 5.607362 4.250941 3.756215 2.493905 12 O 7.394586 6.369931 5.055148 4.265276 2.889390 13 H 6.853610 6.163868 4.808979 4.584805 3.448561 14 H 5.750802 4.462691 3.398370 2.137740 1.082178 15 O 4.075284 2.652238 2.404430 1.361466 2.372662 16 H 3.474918 2.115800 2.395568 1.902191 3.163818 17 H 1.086936 2.010550 3.259505 4.334234 5.604132 18 H 1.092668 2.081265 2.711677 4.014422 5.037356 19 H 1.092668 2.081265 2.711677 4.014422 5.037356 6 7 8 9 10 6 C 0.000000 7 C 1.392903 0.000000 8 C 2.416783 1.390498 0.000000 9 H 3.394864 2.146183 1.081109 0.000000 10 H 2.148007 1.083956 2.145462 2.468672 0.000000 11 C 1.472692 2.475492 3.758138 4.620642 2.677483 12 O 2.386328 3.607269 4.795863 5.729869 3.888818 13 H 2.179982 2.625060 4.013976 4.680654 2.353880 14 H 2.155497 3.399032 3.882062 4.963158 4.292470 15 O 3.650446 4.146230 3.671608 4.552793 5.230164 16 H 4.307663 4.541835 3.778448 4.488432 5.608895 17 H 6.004399 5.288555 3.907948 3.642585 5.984746 18 H 5.102077 4.168058 2.836084 2.358940 4.703721 19 H 5.102077 4.168058 2.836084 2.358940 4.703721 11 12 13 14 15 11 C 0.000000 12 O 1.211656 0.000000 13 H 1.109677 2.014547 0.000000 14 H 2.708525 2.618325 3.797712 0.000000 15 O 4.866548 5.139023 5.796486 2.612323 0.000000 16 H 5.630296 6.012769 6.486263 3.549421 0.967993 17 H 7.467401 8.314244 7.890748 6.471951 4.460173 18 H 6.490276 7.457623 6.754020 6.024904 4.593984 19 H 6.490276 7.457623 6.754020 6.024904 4.593984 16 17 18 19 16 H 0.000000 17 H 3.679773 0.000000 18 H 4.085953 1.782101 0.000000 19 H 4.085953 1.782101 1.790065 0.000000 Stoichiometry C8H8O3 Framework group CS[SG(C8H6O3),X(H2)] Deg. of freedom 34 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 3.544765 -0.263094 -0.000000 2 8 0 2.322600 -0.994301 -0.000000 3 6 0 1.152658 -0.297766 -0.000000 4 6 0 0.000000 -1.111529 -0.000000 5 6 0 -1.250262 -0.529117 -0.000000 6 6 0 -1.370407 0.865563 0.000000 7 6 0 -0.228930 1.663817 0.000000 8 6 0 1.036223 1.086866 0.000000 9 1 0 1.916660 1.714263 0.000000 10 1 0 -0.327315 2.743299 0.000000 11 6 0 -2.699049 1.500804 0.000000 12 8 0 -3.756340 0.908988 0.000000 13 1 0 -2.677433 2.610270 0.000000 14 1 0 -2.137414 -1.148851 -0.000000 15 8 0 0.117422 -2.467921 -0.000000 16 1 0 1.059238 -2.691512 -0.000000 17 1 0 4.333078 -1.011421 -0.000000 18 1 0 3.626869 0.358275 -0.895033 19 1 0 3.626869 0.358275 0.895033 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4934553 0.6824374 0.5376357 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 267 symmetry adapted cartesian basis functions of A' symmetry. There are 100 symmetry adapted cartesian basis functions of A" symmetry. There are 245 symmetry adapted basis functions of A' symmetry. There are 100 symmetry adapted basis functions of A" symmetry. 345 basis functions, 526 primitive gaussians, 367 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 581.4660410718 Hartrees. NAtoms= 19 NActive= 19 NUniq= 18 SFac= 1.11D+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= 345 RedAO= T EigKep= 1.55D-06 NBF= 245 100 NBsUse= 345 1.00D-06 EigRej= -1.00D+00 NBFU= 245 100 Initial guess from the checkpoint file: "/scratch/webmo-1704971/261999/Gau-172773.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999996 -0.000000 0.000000 -0.002900 Ang= -0.33 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') (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') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (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= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -535.490587637 A.U. after 12 cycles NFock= 12 Conv=0.29D-08 -V/T= 2.0038 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 -0.001334749 -0.000000000 0.000086520 2 8 -0.000493726 -0.000000000 -0.000277503 3 6 0.000678956 0.000000000 0.000573054 4 6 0.000679977 -0.000000000 0.002060437 5 6 -0.001771916 -0.000000000 -0.000748938 6 6 0.000591756 0.000000000 -0.000218861 7 6 0.001101465 0.000000000 0.000650139 8 6 -0.000422687 -0.000000000 -0.000179234 9 1 0.000004790 -0.000000000 0.000179530 10 1 0.000112235 0.000000000 -0.000023181 11 6 0.000070388 -0.000000000 0.000624088 12 8 -0.000018366 0.000000000 -0.000436706 13 1 0.000383250 0.000000000 -0.000288920 14 1 0.000066208 -0.000000000 0.000234754 15 8 -0.000044770 0.000000000 -0.001526248 16 1 0.000469647 0.000000000 0.000486868 17 1 -0.000096493 0.000000000 -0.000781899 18 1 0.000012018 -0.000018563 -0.000206951 19 1 0.000012018 0.000018563 -0.000206951 ------------------------------------------------------------------- Cartesian Forces: Max 0.002060437 RMS 0.000561474 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002486164 RMS 0.000535884 Search for a local minimum. Step number 4 out of a maximum of 93 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= -4.30D-04 DEPred=-5.01D-04 R= 8.57D-01 TightC=F SS= 1.41D+00 RLast= 5.34D-02 DXNew= 1.4270D+00 1.6031D-01 Trust test= 8.57D-01 RLast= 5.34D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00369 0.00369 0.00369 Eigenvalues --- 0.01291 0.01497 0.01533 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.09773 Eigenvalues --- 0.10341 0.15117 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16277 0.16962 0.20979 Eigenvalues --- 0.22399 0.23423 0.24438 0.24784 0.25000 Eigenvalues --- 0.25345 0.27126 0.29102 0.32136 0.32277 Eigenvalues --- 0.34487 0.34674 0.34810 0.34813 0.34813 Eigenvalues --- 0.34813 0.34869 0.35734 0.38474 0.38636 Eigenvalues --- 0.40389 0.41323 0.41790 0.45706 0.49817 Eigenvalues --- 0.75521 RFO step: Lambda=-5.28780216D-05 EMin= 2.36824211D-03 Quartic linear search produced a step of -0.10328. Iteration 1 RMS(Cart)= 0.00650728 RMS(Int)= 0.00000940 Iteration 2 RMS(Cart)= 0.00001565 RMS(Int)= 0.00000089 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000089 ClnCor: largest displacement from symmetrization is 3.66D-10 for atom 19. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69135 0.00117 0.00090 0.00162 0.00251 2.69386 R2 2.05401 0.00027 -0.00001 0.00065 0.00065 2.05466 R3 2.06484 0.00007 -0.00021 0.00049 0.00028 2.06512 R4 2.06484 0.00007 -0.00021 0.00049 0.00028 2.06512 R5 2.57303 0.00232 -0.00013 0.00626 0.00614 2.57917 R6 2.66634 0.00040 -0.00183 0.00303 0.00120 2.66754 R7 2.62581 0.00040 0.00067 -0.00047 0.00020 2.62601 R8 2.60642 -0.00079 -0.00007 -0.00213 -0.00219 2.60423 R9 2.57280 -0.00087 -0.00239 0.00100 -0.00139 2.57140 R10 2.64532 0.00105 -0.00011 0.00205 0.00194 2.64726 R11 2.04502 0.00023 -0.00003 0.00059 0.00055 2.04557 R12 2.63221 -0.00022 0.00027 -0.00101 -0.00074 2.63147 R13 2.78298 0.00032 0.00051 -0.00016 0.00035 2.78333 R14 2.62766 0.00114 0.00019 0.00186 0.00205 2.62971 R15 2.04838 0.00011 0.00005 0.00015 0.00020 2.04858 R16 2.04300 -0.00018 -0.00033 -0.00001 -0.00034 2.04266 R17 2.28970 -0.00044 -0.00085 0.00052 -0.00033 2.28937 R18 2.09699 0.00048 -0.00072 0.00219 0.00147 2.09846 R19 1.82924 -0.00068 -0.00188 0.00094 -0.00094 1.82830 A1 1.84305 0.00110 0.00112 0.00410 0.00522 1.84827 A2 1.93526 0.00005 -0.00040 0.00066 0.00025 1.93551 A3 1.93526 0.00005 -0.00040 0.00066 0.00025 1.93551 A4 1.91454 -0.00042 -0.00006 -0.00165 -0.00171 1.91283 A5 1.91454 -0.00042 -0.00006 -0.00165 -0.00171 1.91283 A6 1.91977 -0.00031 -0.00016 -0.00195 -0.00211 1.91766 A7 2.06543 0.00249 0.00164 0.00533 0.00698 2.07241 A8 1.98986 -0.00046 -0.00101 0.00002 -0.00099 1.98887 A9 2.19169 0.00095 0.00139 0.00102 0.00241 2.19409 A10 2.10164 -0.00048 -0.00038 -0.00104 -0.00142 2.10022 A11 2.09092 0.00039 0.00095 -0.00012 0.00083 2.09175 A12 2.09918 -0.00108 -0.00039 -0.00291 -0.00330 2.09587 A13 2.09309 0.00069 -0.00056 0.00303 0.00247 2.09556 A14 2.09267 0.00024 -0.00030 0.00097 0.00067 2.09334 A15 2.09589 -0.00005 0.00023 -0.00023 0.00000 2.09589 A16 2.09463 -0.00019 0.00007 -0.00074 -0.00067 2.09396 A17 2.09513 -0.00022 -0.00018 -0.00035 -0.00054 2.09459 A18 2.10271 0.00058 -0.00021 0.00215 0.00195 2.10466 A19 2.08534 -0.00036 0.00039 -0.00180 -0.00141 2.08393 A20 2.10347 -0.00016 -0.00006 -0.00045 -0.00051 2.10296 A21 2.09017 0.00005 -0.00015 0.00037 0.00022 2.09039 A22 2.08955 0.00011 0.00021 0.00009 0.00029 2.08984 A23 2.08255 0.00023 -0.00003 0.00099 0.00097 2.08352 A24 2.10603 -0.00010 0.00036 -0.00102 -0.00066 2.10537 A25 2.09460 -0.00013 -0.00033 0.00003 -0.00030 2.09430 A26 2.18531 0.00003 -0.00100 0.00151 0.00050 2.18582 A27 1.99730 -0.00004 0.00180 -0.00267 -0.00087 1.99643 A28 2.10057 0.00001 -0.00079 0.00116 0.00037 2.10094 A29 1.89024 0.00006 0.00034 -0.00116 -0.00083 1.88941 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.06898 0.00017 0.00038 0.00079 0.00117 -1.06781 D3 1.06898 -0.00017 -0.00038 -0.00079 -0.00117 1.06781 D4 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D5 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D6 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D7 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D8 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D13 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D14 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D27 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D28 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D29 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D32 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002486 0.000450 NO RMS Force 0.000536 0.000300 NO Maximum Displacement 0.022682 0.001800 NO RMS Displacement 0.006512 0.001200 NO Predicted change in Energy=-3.213399D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.038422 -0.000000 0.177351 2 8 0 0.109599 -0.000000 1.601104 3 6 0 1.337573 -0.000000 2.196803 4 6 0 1.290172 -0.000000 3.607610 5 6 0 2.461753 -0.000000 4.333251 6 6 0 3.695331 0.000000 3.669377 7 6 0 3.737212 0.000000 2.277495 8 6 0 2.559848 0.000000 1.535667 9 1 0 2.601711 0.000000 0.455550 10 1 0 4.693961 0.000000 1.767772 11 6 0 4.956189 0.000000 4.430693 12 8 0 5.043106 -0.000000 5.639053 13 1 0 5.871464 0.000000 3.801897 14 1 0 2.429882 -0.000000 5.415251 15 8 0 0.090512 -0.000000 4.249794 16 1 0 -0.610303 -0.000000 3.582783 17 1 0 -1.020836 -0.000000 -0.067899 18 1 0 0.510480 0.894490 -0.236526 19 1 0 0.510480 -0.894490 -0.236526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.425532 0.000000 3 C 2.401247 1.364836 0.000000 4 C 3.651515 2.328050 1.411603 0.000000 5 C 4.810825 3.605170 2.414164 1.378099 0.000000 6 C 5.056406 4.139472 2.779838 2.405953 1.400872 7 C 4.253429 3.690133 2.400995 2.785177 2.419282 8 C 2.864021 2.451122 1.389624 2.430026 2.799303 9 H 2.578342 2.742793 2.151745 3.414033 3.880226 10 H 4.919704 4.587390 3.383697 3.869210 3.400652 11 C 6.501950 5.612130 4.252604 3.757280 2.496339 12 O 7.407905 6.375305 5.057673 4.267467 2.892836 13 H 6.867439 6.167866 4.809624 4.585410 3.450864 14 H 5.758010 4.464463 3.398756 2.136938 1.082470 15 O 4.072776 2.648758 2.402068 1.360729 2.372709 16 H 3.466672 2.108390 2.390641 1.900637 3.162394 17 H 1.087279 2.015802 3.269706 4.341674 5.612357 18 H 1.092816 2.082715 2.721266 4.023110 5.048805 19 H 1.092816 2.082715 2.721266 4.023110 5.048805 6 7 8 9 10 6 C 0.000000 7 C 1.392512 0.000000 8 C 2.417032 1.391581 0.000000 9 H 3.394804 2.146823 1.080928 0.000000 10 H 2.147874 1.084060 2.146698 2.469704 0.000000 11 C 1.472876 2.474301 3.758141 4.620101 2.675801 12 O 2.386654 3.606304 4.796285 5.729670 3.886994 13 H 2.180163 2.622752 4.012804 4.678603 2.350357 14 H 2.156255 3.399209 3.881760 4.962677 4.293036 15 O 3.651247 4.145888 3.669346 4.549990 5.229930 16 H 4.306506 4.539236 3.773664 4.482926 5.606200 17 H 6.017431 5.304706 3.923356 3.660170 6.002383 18 H 5.118542 4.187149 2.853189 2.377462 4.724281 19 H 5.118542 4.187149 2.853189 2.377462 4.724281 11 12 13 14 15 11 C 0.000000 12 O 1.211482 0.000000 13 H 1.110456 2.015272 0.000000 14 H 2.711380 2.622790 3.800973 0.000000 15 O 4.869039 5.143756 5.798277 2.613607 0.000000 16 H 5.630701 6.015753 6.485469 3.549742 0.967495 17 H 7.480787 8.327106 7.904374 6.478611 4.458427 18 H 6.507486 7.474439 6.771197 6.035462 4.593860 19 H 6.507486 7.474439 6.771197 6.035462 4.593860 16 17 18 19 16 H 0.000000 17 H 3.673693 0.000000 18 H 4.079631 1.781426 0.000000 19 H 4.079631 1.781426 1.788981 0.000000 Stoichiometry C8H8O3 Framework group CS[SG(C8H6O3),X(H2)] Deg. of freedom 34 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 3.553394 -0.269337 0.000000 2 8 0 2.325092 -0.992811 0.000000 3 6 0 1.152282 -0.294746 0.000000 4 6 0 -0.000000 -1.110141 -0.000000 5 6 0 -1.250330 -0.530632 -0.000000 6 6 0 -1.374190 0.864754 -0.000000 7 6 0 -0.234678 1.665132 0.000000 8 6 0 1.032353 1.089694 0.000000 9 1 0 1.911478 1.718617 0.000000 10 1 0 -0.335059 2.744534 0.000000 11 6 0 -2.703410 1.499212 -0.000000 12 8 0 -3.760464 0.907329 -0.000000 13 1 0 -2.681531 2.609452 -0.000000 14 1 0 -2.136523 -1.152245 -0.000000 15 8 0 0.123323 -2.465270 -0.000000 16 1 0 1.065810 -2.683822 -0.000000 17 1 0 4.340721 -1.019198 0.000000 18 1 0 3.639490 0.352531 -0.894490 19 1 0 3.639490 0.352531 0.894490 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4989646 0.6803950 0.5366195 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 267 symmetry adapted cartesian basis functions of A' symmetry. There are 100 symmetry adapted cartesian basis functions of A" symmetry. There are 245 symmetry adapted basis functions of A' symmetry. There are 100 symmetry adapted basis functions of A" symmetry. 345 basis functions, 526 primitive gaussians, 367 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 581.1363806242 Hartrees. NAtoms= 19 NActive= 19 NUniq= 18 SFac= 1.11D+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= 345 RedAO= T EigKep= 1.55D-06 NBF= 245 100 NBsUse= 345 1.00D-06 EigRej= -1.00D+00 NBFU= 245 100 Initial guess from the checkpoint file: "/scratch/webmo-1704971/261999/Gau-172773.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000346 Ang= -0.04 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') (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') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (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= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -535.490616641 A.U. after 10 cycles NFock= 10 Conv=0.63D-08 -V/T= 2.0038 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 0.000121131 -0.000000000 0.000351230 2 8 0.000529816 0.000000000 0.000270092 3 6 -0.000146598 0.000000000 -0.000684240 4 6 -0.000344798 -0.000000000 0.000635746 5 6 -0.000400349 -0.000000000 -0.000123534 6 6 0.000099387 0.000000000 -0.000060196 7 6 0.000327811 0.000000000 0.000216991 8 6 -0.000616517 -0.000000000 -0.000136204 9 1 -0.000044682 0.000000000 -0.000096562 10 1 -0.000004165 0.000000000 -0.000035138 11 6 0.000188384 -0.000000000 0.000341235 12 8 -0.000029520 0.000000000 -0.000311563 13 1 0.000050205 0.000000000 -0.000018208 14 1 0.000054445 0.000000000 0.000056776 15 8 0.000102591 0.000000000 -0.000524912 16 1 0.000049517 -0.000000000 0.000161958 17 1 0.000006427 0.000000000 0.000001958 18 1 0.000028458 0.000004513 -0.000022714 19 1 0.000028458 -0.000004513 -0.000022714 ------------------------------------------------------------------- Cartesian Forces: Max 0.000684240 RMS 0.000223042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000895344 RMS 0.000160690 Search for a local minimum. Step number 5 out of a maximum of 93 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= -2.90D-05 DEPred=-3.21D-05 R= 9.03D-01 TightC=F SS= 1.41D+00 RLast= 1.38D-02 DXNew= 1.4270D+00 4.1489D-02 Trust test= 9.03D-01 RLast= 1.38D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00369 0.00369 0.00369 Eigenvalues --- 0.01290 0.01496 0.01533 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.09729 Eigenvalues --- 0.10307 0.14457 0.15928 0.16000 0.16000 Eigenvalues --- 0.16000 0.16008 0.16257 0.16885 0.20311 Eigenvalues --- 0.22378 0.23002 0.23601 0.24706 0.24998 Eigenvalues --- 0.25410 0.27180 0.28884 0.32085 0.33329 Eigenvalues --- 0.34657 0.34763 0.34812 0.34813 0.34813 Eigenvalues --- 0.34823 0.35013 0.37592 0.38457 0.38798 Eigenvalues --- 0.41236 0.41403 0.42264 0.48594 0.50441 Eigenvalues --- 0.76108 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-5.93332088D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.00779 -0.00779 Iteration 1 RMS(Cart)= 0.00130123 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000003 ClnCor: largest displacement from symmetrization is 2.25D-10 for atom 19. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69386 -0.00032 0.00002 -0.00084 -0.00082 2.69304 R2 2.05466 -0.00001 0.00001 0.00005 0.00006 2.05472 R3 2.06512 0.00002 0.00000 0.00012 0.00012 2.06525 R4 2.06512 0.00002 0.00000 0.00012 0.00012 2.06525 R5 2.57917 -0.00090 0.00005 -0.00214 -0.00209 2.57707 R6 2.66754 0.00011 0.00001 0.00062 0.00063 2.66817 R7 2.62601 -0.00035 0.00000 -0.00085 -0.00085 2.62516 R8 2.60423 -0.00007 -0.00002 -0.00036 -0.00037 2.60385 R9 2.57140 -0.00031 -0.00001 -0.00099 -0.00100 2.57041 R10 2.64726 0.00038 0.00002 0.00106 0.00108 2.64834 R11 2.04557 0.00006 0.00000 0.00020 0.00020 2.04578 R12 2.63147 0.00006 -0.00001 0.00001 0.00001 2.63147 R13 2.78333 0.00018 0.00000 0.00054 0.00054 2.78388 R14 2.62971 0.00034 0.00002 0.00094 0.00096 2.63066 R15 2.04858 0.00001 0.00000 0.00005 0.00005 2.04863 R16 2.04266 0.00009 -0.00000 0.00024 0.00024 2.04290 R17 2.28937 -0.00031 -0.00000 -0.00046 -0.00047 2.28890 R18 2.09846 0.00005 0.00001 0.00043 0.00044 2.09890 R19 1.82830 -0.00015 -0.00001 -0.00034 -0.00034 1.82796 A1 1.84827 0.00000 0.00004 0.00065 0.00069 1.84896 A2 1.93551 0.00001 0.00000 0.00011 0.00011 1.93563 A3 1.93551 0.00001 0.00000 0.00011 0.00011 1.93563 A4 1.91283 0.00000 -0.00001 -0.00014 -0.00016 1.91267 A5 1.91283 0.00000 -0.00001 -0.00014 -0.00016 1.91267 A6 1.91766 -0.00003 -0.00002 -0.00055 -0.00056 1.91709 A7 2.07241 -0.00046 0.00005 -0.00093 -0.00087 2.07154 A8 1.98887 -0.00018 -0.00001 -0.00074 -0.00075 1.98812 A9 2.19409 -0.00011 0.00002 -0.00011 -0.00009 2.19400 A10 2.10022 0.00029 -0.00001 0.00086 0.00084 2.10106 A11 2.09175 -0.00014 0.00001 -0.00061 -0.00061 2.09114 A12 2.09587 -0.00018 -0.00003 -0.00096 -0.00098 2.09489 A13 2.09556 0.00031 0.00002 0.00157 0.00159 2.09715 A14 2.09334 0.00001 0.00001 0.00024 0.00025 2.09359 A15 2.09589 0.00005 0.00000 0.00024 0.00024 2.09613 A16 2.09396 -0.00006 -0.00001 -0.00048 -0.00049 2.09347 A17 2.09459 -0.00003 -0.00000 -0.00009 -0.00009 2.09450 A18 2.10466 0.00013 0.00002 0.00070 0.00071 2.10538 A19 2.08393 -0.00010 -0.00001 -0.00061 -0.00062 2.08331 A20 2.10296 -0.00004 -0.00000 -0.00011 -0.00012 2.10284 A21 2.09039 0.00005 0.00000 0.00025 0.00025 2.09064 A22 2.08984 -0.00001 0.00000 -0.00013 -0.00013 2.08971 A23 2.08352 -0.00009 0.00001 -0.00028 -0.00028 2.08324 A24 2.10537 -0.00000 -0.00001 -0.00017 -0.00018 2.10519 A25 2.09430 0.00010 -0.00000 0.00046 0.00045 2.09475 A26 2.18582 -0.00002 0.00000 0.00018 0.00019 2.18600 A27 1.99643 0.00002 -0.00001 -0.00028 -0.00029 1.99614 A28 2.10094 -0.00000 0.00000 0.00010 0.00010 2.10104 A29 1.88941 0.00015 -0.00001 0.00097 0.00096 1.89037 D1 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D2 -1.06781 0.00001 0.00001 0.00027 0.00028 -1.06753 D3 1.06781 -0.00001 -0.00001 -0.00027 -0.00028 1.06753 D4 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D5 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D7 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D9 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 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 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D13 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D14 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 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 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D20 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D21 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D22 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D23 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D24 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D25 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D26 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D27 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D30 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D31 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D34 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D35 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000895 0.000450 NO RMS Force 0.000161 0.000300 YES Maximum Displacement 0.003403 0.001800 NO RMS Displacement 0.001301 0.001200 NO Predicted change in Energy=-2.966725D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.039744 -0.000000 0.178821 2 8 0 0.110120 -0.000000 1.602178 3 6 0 1.337292 -0.000000 2.196993 4 6 0 1.289279 -0.000000 3.608111 5 6 0 2.460823 -0.000000 4.333436 6 6 0 3.694948 0.000000 3.669374 7 6 0 3.736792 0.000000 2.277488 8 6 0 2.558893 0.000000 1.535559 9 1 0 2.600116 0.000000 0.455290 10 1 0 4.693424 0.000000 1.767490 11 6 0 4.956543 0.000000 4.430024 12 8 0 5.044447 -0.000000 5.638065 13 1 0 5.871423 0.000000 3.800242 14 1 0 2.429403 -0.000000 5.415557 15 8 0 0.089185 -0.000000 4.248358 16 1 0 -0.611202 -0.000000 3.581161 17 1 0 -1.019239 -0.000000 -0.067747 18 1 0 0.512281 0.894367 -0.234950 19 1 0 0.512281 -0.894367 -0.234950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.425096 0.000000 3 C 2.399302 1.363729 0.000000 4 C 3.649845 2.326840 1.411934 0.000000 5 C 4.808581 3.603550 2.413857 1.377901 0.000000 6 C 5.054155 4.138151 2.779649 2.406449 1.401443 7 C 4.251185 3.689011 2.400850 2.785835 2.419714 8 C 2.861267 2.449680 1.389175 2.430513 2.799595 9 H 2.575255 2.741429 2.151338 3.414465 3.880646 10 H 4.917378 4.586285 3.383504 3.869895 3.401262 11 C 6.499819 5.611108 4.252694 3.758240 2.497589 12 O 7.406106 6.374635 5.058060 4.268723 2.894334 13 H 6.864632 6.166369 4.809237 4.586170 3.452027 14 H 5.756204 4.463288 3.398803 2.136995 1.082578 15 O 4.069838 2.646263 2.401222 1.360200 2.373164 16 H 3.464051 2.106342 2.390093 1.900672 3.162792 17 H 1.087309 2.015961 3.268376 4.340643 5.610814 18 H 1.092881 2.082465 2.719353 4.021533 5.046469 19 H 1.092881 2.082465 2.719353 4.021533 5.046469 6 7 8 9 10 6 C 0.000000 7 C 1.392515 0.000000 8 C 2.417393 1.392087 0.000000 9 H 3.395437 2.147659 1.081055 0.000000 10 H 2.148050 1.084086 2.147095 2.470589 0.000000 11 C 1.473164 2.474106 3.758544 4.620742 2.675503 12 O 2.386816 3.606028 4.796721 5.730263 3.886459 13 H 2.180406 2.622104 4.012686 4.678692 2.349418 14 H 2.156562 3.399521 3.882159 4.963204 4.293505 15 O 3.651952 4.146006 3.668616 4.548862 5.230079 16 H 4.307053 4.539231 3.772796 4.481476 5.606109 17 H 6.015781 5.302825 3.920920 3.656952 6.000218 18 H 5.115956 4.184461 2.850125 2.373895 4.721400 19 H 5.115956 4.184461 2.850125 2.373895 4.721400 11 12 13 14 15 11 C 0.000000 12 O 1.211235 0.000000 13 H 1.110689 2.015312 0.000000 14 H 2.712511 2.624493 3.802203 0.000000 15 O 4.870748 5.146446 5.799577 2.615144 0.000000 16 H 5.632082 6.018074 6.486326 3.551097 0.967312 17 H 7.479299 8.326138 7.902061 6.477635 4.456160 18 H 6.504870 7.472130 6.767797 6.033529 4.591182 19 H 6.504870 7.472130 6.767797 6.033529 4.591182 16 17 18 19 16 H 0.000000 17 H 3.671651 0.000000 18 H 4.077352 1.781404 0.000000 19 H 4.077352 1.781404 1.788733 0.000000 Stoichiometry C8H8O3 Framework group CS[SG(C8H6O3),X(H2)] Deg. of freedom 34 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 3.551370 -0.268996 0.000000 2 8 0 2.323837 -0.992915 0.000000 3 6 0 1.152209 -0.295028 0.000000 4 6 0 -0.000000 -1.111098 -0.000000 5 6 0 -1.250043 -0.531440 -0.000000 6 6 0 -1.374038 0.864506 -0.000000 7 6 0 -0.234500 1.664850 0.000000 8 6 0 1.032907 1.089014 0.000000 9 1 0 1.912514 1.717481 0.000000 10 1 0 -0.334581 2.744306 0.000000 11 6 0 -2.703105 1.499954 -0.000000 12 8 0 -3.760438 0.909076 -0.000000 13 1 0 -2.680180 2.610406 -0.000000 14 1 0 -2.136589 -1.152738 -0.000000 15 8 0 0.125172 -2.465526 -0.000000 16 1 0 1.067577 -2.683622 -0.000000 17 1 0 4.339643 -1.017907 0.000000 18 1 0 3.637119 0.353213 -0.894367 19 1 0 3.637119 0.353213 0.894367 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4993044 0.6805789 0.5367490 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 267 symmetry adapted cartesian basis functions of A' symmetry. There are 100 symmetry adapted cartesian basis functions of A" symmetry. There are 245 symmetry adapted basis functions of A' symmetry. There are 100 symmetry adapted basis functions of A" symmetry. 345 basis functions, 526 primitive gaussians, 367 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 581.2093856811 Hartrees. NAtoms= 19 NActive= 19 NUniq= 18 SFac= 1.11D+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= 345 RedAO= T EigKep= 1.56D-06 NBF= 245 100 NBsUse= 345 1.00D-06 EigRej= -1.00D+00 NBFU= 245 100 Initial guess from the checkpoint file: "/scratch/webmo-1704971/261999/Gau-172773.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 0.000035 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') (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') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (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) = -535.490619539 A.U. after 9 cycles NFock= 9 Conv=0.82D-08 -V/T= 2.0038 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 0.000015943 0.000000000 -0.000007496 2 8 -0.000094480 -0.000000000 -0.000088028 3 6 0.000157655 0.000000000 -0.000111724 4 6 -0.000010439 -0.000000000 0.000134664 5 6 -0.000059389 -0.000000000 0.000043649 6 6 -0.000047853 0.000000000 -0.000098852 7 6 0.000056042 -0.000000000 0.000121895 8 6 -0.000110309 -0.000000000 -0.000072771 9 1 0.000025142 0.000000000 0.000020552 10 1 -0.000016458 -0.000000000 -0.000006644 11 6 0.000068708 0.000000000 -0.000059782 12 8 -0.000018411 -0.000000000 0.000020094 13 1 -0.000052748 -0.000000000 0.000039502 14 1 0.000045368 0.000000000 -0.000004254 15 8 0.000028450 0.000000000 0.000014599 16 1 0.000005020 0.000000000 -0.000001880 17 1 0.000014404 -0.000000000 0.000043115 18 1 -0.000003323 -0.000000893 0.000006681 19 1 -0.000003323 0.000000893 0.000006681 ------------------------------------------------------------------- Cartesian Forces: Max 0.000157655 RMS 0.000050537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000160341 RMS 0.000030386 Search for a local minimum. Step number 6 out of a maximum of 93 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 6 DE= -2.90D-06 DEPred=-2.97D-06 R= 9.77D-01 TightC=F SS= 1.41D+00 RLast= 4.47D-03 DXNew= 1.4270D+00 1.3410D-02 Trust test= 9.77D-01 RLast= 4.47D-03 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00369 0.00369 0.00369 Eigenvalues --- 0.01290 0.01496 0.01533 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.09790 Eigenvalues --- 0.10302 0.14536 0.15767 0.16000 0.16000 Eigenvalues --- 0.16000 0.16052 0.16336 0.17203 0.20675 Eigenvalues --- 0.22193 0.22557 0.23555 0.24887 0.24985 Eigenvalues --- 0.25393 0.27199 0.28871 0.31833 0.33393 Eigenvalues --- 0.34671 0.34758 0.34812 0.34813 0.34813 Eigenvalues --- 0.34857 0.34999 0.36986 0.37676 0.38717 Eigenvalues --- 0.41317 0.41654 0.44488 0.48646 0.50968 Eigenvalues --- 0.76495 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-2.45737777D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.00545 -0.01270 0.00725 Iteration 1 RMS(Cart)= 0.00018283 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 5.74D-11 for atom 19. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69304 -0.00005 -0.00002 -0.00015 -0.00017 2.69287 R2 2.05472 -0.00002 -0.00000 -0.00006 -0.00006 2.05465 R3 2.06525 -0.00000 -0.00000 -0.00000 -0.00001 2.06524 R4 2.06525 -0.00000 -0.00000 -0.00000 -0.00001 2.06524 R5 2.57707 0.00008 -0.00006 0.00023 0.00018 2.57725 R6 2.66817 0.00016 -0.00001 0.00043 0.00042 2.66859 R7 2.62516 -0.00005 -0.00001 -0.00013 -0.00014 2.62502 R8 2.60385 -0.00004 0.00001 -0.00012 -0.00010 2.60375 R9 2.57041 -0.00002 0.00000 -0.00013 -0.00012 2.57028 R10 2.64834 -0.00002 -0.00001 0.00002 0.00001 2.64835 R11 2.04578 -0.00001 -0.00000 0.00000 -0.00000 2.04577 R12 2.63147 -0.00007 0.00001 -0.00018 -0.00018 2.63130 R13 2.78388 -0.00000 0.00000 0.00002 0.00002 2.78390 R14 2.63066 0.00004 -0.00001 0.00017 0.00016 2.63082 R15 2.04863 -0.00001 -0.00000 -0.00003 -0.00003 2.04860 R16 2.04290 -0.00002 0.00000 -0.00005 -0.00005 2.04285 R17 2.28890 0.00002 -0.00000 0.00001 0.00001 2.28891 R18 2.09890 -0.00007 -0.00001 -0.00015 -0.00016 2.09874 R19 1.82796 -0.00000 0.00000 -0.00003 -0.00002 1.82793 A1 1.84896 -0.00006 -0.00003 -0.00030 -0.00034 1.84862 A2 1.93563 0.00000 -0.00000 0.00005 0.00005 1.93568 A3 1.93563 0.00000 -0.00000 0.00005 0.00005 1.93568 A4 1.91267 0.00002 0.00001 0.00006 0.00007 1.91274 A5 1.91267 0.00002 0.00001 0.00006 0.00007 1.91274 A6 1.91709 0.00001 0.00001 0.00008 0.00009 1.91718 A7 2.07154 0.00001 -0.00006 0.00010 0.00005 2.07159 A8 1.98812 -0.00000 0.00000 -0.00007 -0.00007 1.98805 A9 2.19400 -0.00000 -0.00002 -0.00001 -0.00003 2.19398 A10 2.10106 0.00001 0.00001 0.00008 0.00010 2.10116 A11 2.09114 -0.00001 -0.00001 -0.00004 -0.00005 2.09110 A12 2.09489 0.00004 0.00002 0.00005 0.00006 2.09496 A13 2.09715 -0.00002 -0.00001 -0.00001 -0.00002 2.09713 A14 2.09359 -0.00003 -0.00000 -0.00011 -0.00011 2.09347 A15 2.09613 0.00006 0.00000 0.00035 0.00036 2.09648 A16 2.09347 -0.00003 0.00000 -0.00025 -0.00024 2.09323 A17 2.09450 0.00006 0.00000 0.00018 0.00018 2.09468 A18 2.10538 -0.00006 -0.00001 -0.00015 -0.00016 2.10521 A19 2.08331 0.00000 0.00001 -0.00002 -0.00002 2.08329 A20 2.10284 0.00002 0.00000 0.00004 0.00004 2.10288 A21 2.09064 0.00001 -0.00000 0.00007 0.00007 2.09071 A22 2.08971 -0.00002 -0.00000 -0.00011 -0.00011 2.08959 A23 2.08324 -0.00004 -0.00001 -0.00014 -0.00015 2.08309 A24 2.10519 0.00004 0.00000 0.00022 0.00022 2.10542 A25 2.09475 -0.00001 0.00000 -0.00008 -0.00007 2.09468 A26 2.18600 -0.00003 -0.00000 -0.00013 -0.00013 2.18587 A27 1.99614 0.00002 0.00000 0.00007 0.00007 1.99621 A28 2.10104 0.00001 -0.00000 0.00006 0.00006 2.10110 A29 1.89037 -0.00001 0.00001 -0.00003 -0.00001 1.89036 D1 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.06753 -0.00001 -0.00001 -0.00008 -0.00009 -1.06762 D3 1.06753 0.00001 0.00001 0.00008 0.00009 1.06762 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D7 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D8 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D13 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D21 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D22 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D23 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D24 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D25 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D26 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D27 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D28 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000160 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.000680 0.001800 YES RMS Displacement 0.000183 0.001200 YES Predicted change in Energy=-1.228689D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4251 -DE/DX = 0.0 ! ! R2 R(1,17) 1.0873 -DE/DX = 0.0 ! ! R3 R(1,18) 1.0929 -DE/DX = 0.0 ! ! R4 R(1,19) 1.0929 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3637 -DE/DX = 0.0001 ! ! R6 R(3,4) 1.4119 -DE/DX = 0.0002 ! ! R7 R(3,8) 1.3892 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3779 -DE/DX = 0.0 ! ! R9 R(4,15) 1.3602 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4014 -DE/DX = 0.0 ! ! R11 R(5,14) 1.0826 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3925 -DE/DX = -0.0001 ! ! R13 R(6,11) 1.4732 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3921 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0841 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0811 -DE/DX = 0.0 ! ! R17 R(11,12) 1.2112 -DE/DX = 0.0 ! ! R18 R(11,13) 1.1107 -DE/DX = -0.0001 ! ! R19 R(15,16) 0.9673 -DE/DX = 0.0 ! ! A1 A(2,1,17) 105.9375 -DE/DX = -0.0001 ! ! A2 A(2,1,18) 110.9033 -DE/DX = 0.0 ! ! A3 A(2,1,19) 110.9033 -DE/DX = 0.0 ! ! A4 A(17,1,18) 109.5882 -DE/DX = 0.0 ! ! A5 A(17,1,19) 109.5882 -DE/DX = 0.0 ! ! A6 A(18,1,19) 109.8413 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.6903 -DE/DX = 0.0 ! ! A8 A(2,3,4) 113.911 -DE/DX = 0.0 ! ! A9 A(2,3,8) 125.707 -DE/DX = 0.0 ! ! A10 A(4,3,8) 120.382 -DE/DX = 0.0 ! ! A11 A(3,4,5) 119.8137 -DE/DX = 0.0 ! ! A12 A(3,4,15) 120.0285 -DE/DX = 0.0 ! ! A13 A(5,4,15) 120.1578 -DE/DX = 0.0 ! ! A14 A(4,5,6) 119.9536 -DE/DX = 0.0 ! ! A15 A(4,5,14) 120.0993 -DE/DX = 0.0001 ! ! A16 A(6,5,14) 119.9471 -DE/DX = 0.0 ! ! A17 A(5,6,7) 120.0059 -DE/DX = 0.0001 ! ! A18 A(5,6,11) 120.6292 -DE/DX = -0.0001 ! ! A19 A(7,6,11) 119.3649 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.4838 -DE/DX = 0.0 ! ! A21 A(6,7,10) 119.7849 -DE/DX = 0.0 ! ! A22 A(8,7,10) 119.7313 -DE/DX = 0.0 ! ! A23 A(3,8,7) 119.3609 -DE/DX = 0.0 ! ! A24 A(3,8,9) 120.6186 -DE/DX = 0.0 ! ! A25 A(7,8,9) 120.0205 -DE/DX = 0.0 ! ! A26 A(6,11,12) 125.2487 -DE/DX = 0.0 ! ! A27 A(6,11,13) 114.3705 -DE/DX = 0.0 ! ! A28 A(12,11,13) 120.3808 -DE/DX = 0.0 ! ! A29 A(4,15,16) 108.3104 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(18,1,2,3) -61.165 -DE/DX = 0.0 ! ! D3 D(19,1,2,3) 61.165 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D5 D(1,2,3,8) 0.0 -DE/DX = 0.0 ! ! D6 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D7 D(2,3,4,15) 0.0 -DE/DX = 0.0 ! ! D8 D(8,3,4,5) 0.0 -DE/DX = 0.0 ! ! D9 D(8,3,4,15) 180.0 -DE/DX = 0.0 ! ! D10 D(2,3,8,7) 180.0 -DE/DX = 0.0 ! ! D11 D(2,3,8,9) 0.0 -DE/DX = 0.0 ! ! D12 D(4,3,8,7) 0.0 -DE/DX = 0.0 ! ! D13 D(4,3,8,9) 180.0 -DE/DX = 0.0 ! ! D14 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D15 D(3,4,5,14) 180.0 -DE/DX = 0.0 ! ! D16 D(15,4,5,6) 180.0 -DE/DX = 0.0 ! ! D17 D(15,4,5,14) 0.0 -DE/DX = 0.0 ! ! D18 D(3,4,15,16) 0.0 -DE/DX = 0.0 ! ! D19 D(5,4,15,16) 180.0 -DE/DX = 0.0 ! ! D20 D(4,5,6,7) 0.0 -DE/DX = 0.0 ! ! D21 D(4,5,6,11) 180.0 -DE/DX = 0.0 ! ! D22 D(14,5,6,7) 180.0 -DE/DX = 0.0 ! ! D23 D(14,5,6,11) 0.0 -DE/DX = 0.0 ! ! D24 D(5,6,7,8) 0.0 -DE/DX = 0.0 ! ! D25 D(5,6,7,10) 180.0 -DE/DX = 0.0 ! ! D26 D(11,6,7,8) 180.0 -DE/DX = 0.0 ! ! D27 D(11,6,7,10) 0.0 -DE/DX = 0.0 ! ! D28 D(5,6,11,12) 0.0 -DE/DX = 0.0 ! ! D29 D(5,6,11,13) 180.0 -DE/DX = 0.0 ! ! D30 D(7,6,11,12) 180.0 -DE/DX = 0.0 ! ! D31 D(7,6,11,13) 0.0 -DE/DX = 0.0 ! ! D32 D(6,7,8,3) 0.0 -DE/DX = 0.0 ! ! D33 D(6,7,8,9) 180.0 -DE/DX = 0.0 ! ! D34 D(10,7,8,3) 180.0 -DE/DX = 0.0 ! ! D35 D(10,7,8,9) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.039744 -0.000000 0.178821 2 8 0 0.110120 -0.000000 1.602178 3 6 0 1.337292 -0.000000 2.196993 4 6 0 1.289279 -0.000000 3.608111 5 6 0 2.460823 -0.000000 4.333436 6 6 0 3.694948 0.000000 3.669374 7 6 0 3.736792 0.000000 2.277488 8 6 0 2.558893 0.000000 1.535559 9 1 0 2.600116 0.000000 0.455290 10 1 0 4.693424 0.000000 1.767490 11 6 0 4.956543 0.000000 4.430024 12 8 0 5.044447 -0.000000 5.638065 13 1 0 5.871423 0.000000 3.800242 14 1 0 2.429403 -0.000000 5.415557 15 8 0 0.089185 -0.000000 4.248358 16 1 0 -0.611202 -0.000000 3.581161 17 1 0 -1.019239 -0.000000 -0.067747 18 1 0 0.512281 0.894367 -0.234950 19 1 0 0.512281 -0.894367 -0.234950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.425096 0.000000 3 C 2.399302 1.363729 0.000000 4 C 3.649845 2.326840 1.411934 0.000000 5 C 4.808581 3.603550 2.413857 1.377901 0.000000 6 C 5.054155 4.138151 2.779649 2.406449 1.401443 7 C 4.251185 3.689011 2.400850 2.785835 2.419714 8 C 2.861267 2.449680 1.389175 2.430513 2.799595 9 H 2.575255 2.741429 2.151338 3.414465 3.880646 10 H 4.917378 4.586285 3.383504 3.869895 3.401262 11 C 6.499819 5.611108 4.252694 3.758240 2.497589 12 O 7.406106 6.374635 5.058060 4.268723 2.894334 13 H 6.864632 6.166369 4.809237 4.586170 3.452027 14 H 5.756204 4.463288 3.398803 2.136995 1.082578 15 O 4.069838 2.646263 2.401222 1.360200 2.373164 16 H 3.464051 2.106342 2.390093 1.900672 3.162792 17 H 1.087309 2.015961 3.268376 4.340643 5.610814 18 H 1.092881 2.082465 2.719353 4.021533 5.046469 19 H 1.092881 2.082465 2.719353 4.021533 5.046469 6 7 8 9 10 6 C 0.000000 7 C 1.392515 0.000000 8 C 2.417393 1.392087 0.000000 9 H 3.395437 2.147659 1.081055 0.000000 10 H 2.148050 1.084086 2.147095 2.470589 0.000000 11 C 1.473164 2.474106 3.758544 4.620742 2.675503 12 O 2.386816 3.606028 4.796721 5.730263 3.886459 13 H 2.180406 2.622104 4.012686 4.678692 2.349418 14 H 2.156562 3.399521 3.882159 4.963204 4.293505 15 O 3.651952 4.146006 3.668616 4.548862 5.230079 16 H 4.307053 4.539231 3.772796 4.481476 5.606109 17 H 6.015781 5.302825 3.920920 3.656952 6.000218 18 H 5.115956 4.184461 2.850125 2.373895 4.721400 19 H 5.115956 4.184461 2.850125 2.373895 4.721400 11 12 13 14 15 11 C 0.000000 12 O 1.211235 0.000000 13 H 1.110689 2.015312 0.000000 14 H 2.712511 2.624493 3.802203 0.000000 15 O 4.870748 5.146446 5.799577 2.615144 0.000000 16 H 5.632082 6.018074 6.486326 3.551097 0.967312 17 H 7.479299 8.326138 7.902061 6.477635 4.456160 18 H 6.504870 7.472130 6.767797 6.033529 4.591182 19 H 6.504870 7.472130 6.767797 6.033529 4.591182 16 17 18 19 16 H 0.000000 17 H 3.671651 0.000000 18 H 4.077352 1.781404 0.000000 19 H 4.077352 1.781404 1.788733 0.000000 Stoichiometry C8H8O3 Framework group CS[SG(C8H6O3),X(H2)] Deg. of freedom 34 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 3.551370 -0.268996 0.000000 2 8 0 2.323837 -0.992915 0.000000 3 6 0 1.152209 -0.295028 0.000000 4 6 0 -0.000000 -1.111098 -0.000000 5 6 0 -1.250043 -0.531440 -0.000000 6 6 0 -1.374038 0.864506 -0.000000 7 6 0 -0.234500 1.664850 0.000000 8 6 0 1.032907 1.089014 0.000000 9 1 0 1.912514 1.717481 0.000000 10 1 0 -0.334581 2.744306 0.000000 11 6 0 -2.703105 1.499954 -0.000000 12 8 0 -3.760438 0.909076 -0.000000 13 1 0 -2.680180 2.610406 0.000000 14 1 0 -2.136589 -1.152738 -0.000000 15 8 0 0.125172 -2.465526 -0.000000 16 1 0 1.067577 -2.683622 -0.000000 17 1 0 4.339643 -1.017907 0.000000 18 1 0 3.637119 0.353213 -0.894367 19 1 0 3.637119 0.353213 0.894367 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4993044 0.6805789 0.5367490 ********************************************************************** 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') (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') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (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 -- -19.19104 -19.16539 -19.11588 -10.25991 -10.25612 Alpha occ. eigenvalues -- -10.25120 -10.25015 -10.19603 -10.19430 -10.18928 Alpha occ. eigenvalues -- -10.18527 -1.10870 -1.07196 -1.04544 -0.87739 Alpha occ. eigenvalues -- -0.78966 -0.76976 -0.73714 -0.64998 -0.63491 Alpha occ. eigenvalues -- -0.60889 -0.56321 -0.53878 -0.52157 -0.50271 Alpha occ. eigenvalues -- -0.47720 -0.46848 -0.45543 -0.43973 -0.43594 Alpha occ. eigenvalues -- -0.41837 -0.40793 -0.40190 -0.37872 -0.37134 Alpha occ. eigenvalues -- -0.36410 -0.34153 -0.26429 -0.26070 -0.23746 Alpha virt. eigenvalues -- -0.06703 -0.02182 -0.01250 -0.00521 0.01000 Alpha virt. eigenvalues -- 0.02417 0.03049 0.03496 0.03777 0.04105 Alpha virt. eigenvalues -- 0.05465 0.06188 0.06293 0.07550 0.07965 Alpha virt. eigenvalues -- 0.09532 0.09587 0.10269 0.11605 0.11737 Alpha virt. eigenvalues -- 0.12122 0.13243 0.13291 0.13806 0.14385 Alpha virt. eigenvalues -- 0.15030 0.15550 0.16026 0.16796 0.17114 Alpha virt. eigenvalues -- 0.17345 0.18457 0.19429 0.19758 0.19862 Alpha virt. eigenvalues -- 0.20535 0.20774 0.21304 0.22394 0.22689 Alpha virt. eigenvalues -- 0.23099 0.24066 0.24260 0.24679 0.26561 Alpha virt. eigenvalues -- 0.26967 0.27953 0.28304 0.28401 0.29124 Alpha virt. eigenvalues -- 0.30050 0.31042 0.31488 0.31988 0.32739 Alpha virt. eigenvalues -- 0.33329 0.33778 0.36066 0.36723 0.38353 Alpha virt. eigenvalues -- 0.39700 0.40290 0.40587 0.41996 0.42451 Alpha virt. eigenvalues -- 0.45614 0.47589 0.47797 0.49023 0.50587 Alpha virt. eigenvalues -- 0.51053 0.51248 0.51723 0.52886 0.54227 Alpha virt. eigenvalues -- 0.55191 0.55258 0.56053 0.56617 0.58366 Alpha virt. eigenvalues -- 0.58804 0.60228 0.60932 0.62042 0.63205 Alpha virt. eigenvalues -- 0.63217 0.63680 0.66397 0.68364 0.68507 Alpha virt. eigenvalues -- 0.69593 0.69895 0.70281 0.71720 0.73475 Alpha virt. eigenvalues -- 0.73703 0.75765 0.76337 0.78019 0.78800 Alpha virt. eigenvalues -- 0.79636 0.80277 0.82351 0.83047 0.84036 Alpha virt. eigenvalues -- 0.85334 0.85916 0.86728 0.87952 0.91898 Alpha virt. eigenvalues -- 0.93572 0.95705 0.96492 0.97149 0.99299 Alpha virt. eigenvalues -- 0.99953 1.01653 1.05784 1.06303 1.06700 Alpha virt. eigenvalues -- 1.07988 1.08662 1.09158 1.11072 1.12513 Alpha virt. eigenvalues -- 1.13565 1.13686 1.16466 1.18177 1.18535 Alpha virt. eigenvalues -- 1.19966 1.20823 1.21538 1.24010 1.24637 Alpha virt. eigenvalues -- 1.28739 1.31369 1.32622 1.32900 1.34102 Alpha virt. eigenvalues -- 1.34722 1.35765 1.35810 1.37925 1.41466 Alpha virt. eigenvalues -- 1.41641 1.45760 1.47323 1.51109 1.53349 Alpha virt. eigenvalues -- 1.55964 1.56357 1.58120 1.61589 1.64250 Alpha virt. eigenvalues -- 1.65413 1.67703 1.70308 1.71513 1.72170 Alpha virt. eigenvalues -- 1.75489 1.77914 1.79578 1.79993 1.82641 Alpha virt. eigenvalues -- 1.83600 1.85837 1.88082 1.90111 1.97625 Alpha virt. eigenvalues -- 1.97743 1.99259 2.04005 2.07255 2.07724 Alpha virt. eigenvalues -- 2.10941 2.12338 2.13982 2.15411 2.20067 Alpha virt. eigenvalues -- 2.22995 2.24056 2.29215 2.32748 2.35004 Alpha virt. eigenvalues -- 2.36879 2.37064 2.43897 2.49026 2.51040 Alpha virt. eigenvalues -- 2.55105 2.58612 2.60791 2.62253 2.62616 Alpha virt. eigenvalues -- 2.66097 2.68489 2.70210 2.72383 2.72994 Alpha virt. eigenvalues -- 2.74651 2.76240 2.78679 2.83647 2.85530 Alpha virt. eigenvalues -- 2.88102 2.89905 2.91477 2.91800 2.97889 Alpha virt. eigenvalues -- 3.03520 3.05988 3.07093 3.09238 3.09280 Alpha virt. eigenvalues -- 3.10487 3.16116 3.16597 3.16639 3.21965 Alpha virt. eigenvalues -- 3.26252 3.27054 3.28557 3.30311 3.30634 Alpha virt. eigenvalues -- 3.34627 3.34720 3.35920 3.37785 3.40470 Alpha virt. eigenvalues -- 3.43855 3.44093 3.45924 3.47062 3.49286 Alpha virt. eigenvalues -- 3.53579 3.55306 3.56378 3.57048 3.59597 Alpha virt. eigenvalues -- 3.60207 3.60719 3.62052 3.62252 3.63463 Alpha virt. eigenvalues -- 3.68709 3.70928 3.73322 3.75760 3.77303 Alpha virt. eigenvalues -- 3.84068 3.85953 3.91803 3.94866 3.96097 Alpha virt. eigenvalues -- 3.97305 4.01268 4.03053 4.06001 4.11692 Alpha virt. eigenvalues -- 4.14789 4.16086 4.18359 4.24311 4.44752 Alpha virt. eigenvalues -- 4.48381 4.67156 4.76363 4.88443 4.97840 Alpha virt. eigenvalues -- 5.03708 5.04770 5.24308 5.26786 5.43604 Alpha virt. eigenvalues -- 5.59858 5.85745 6.01411 6.05685 6.79804 Alpha virt. eigenvalues -- 6.83457 6.86930 6.90587 6.97593 7.01692 Alpha virt. eigenvalues -- 7.02031 7.02272 7.06461 7.22412 7.25333 Alpha virt. eigenvalues -- 7.30008 7.35086 7.44336 7.50808 23.70870 Alpha virt. eigenvalues -- 23.96933 23.98482 24.02935 24.08242 24.14138 Alpha virt. eigenvalues -- 24.17965 24.20455 49.98005 50.00456 50.04703 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.817384 0.219390 -0.055536 0.102537 -0.018205 -0.022121 2 O 0.219390 8.571720 0.371547 -0.649796 0.046829 -0.049386 3 C -0.055536 0.371547 7.650068 -0.808755 -0.868469 -1.028155 4 C 0.102537 -0.649796 -0.808755 9.600473 -1.447558 0.299963 5 C -0.018205 0.046829 -0.868469 -1.447558 9.242455 0.146760 6 C -0.022121 -0.049386 -1.028155 0.299963 0.146760 6.585887 7 C -0.020177 0.054013 0.072545 -0.511614 0.090717 0.170935 8 C -0.130263 0.103991 0.497267 -0.865403 -1.623291 -0.182815 9 H -0.002572 -0.010113 -0.155784 -0.030007 -0.030751 0.038833 10 H 0.000899 -0.000586 0.027789 -0.024837 0.032634 -0.054278 11 C -0.004430 -0.006476 -0.019422 -0.082281 0.374562 -0.391708 12 O 0.000121 -0.000028 0.004144 0.084735 -0.166108 0.006780 13 H 0.000172 -0.000034 0.011112 -0.000768 -0.056581 -0.174396 14 H 0.000283 -0.000869 0.019470 -0.085323 0.437936 -0.034786 15 O 0.000989 -0.003665 0.034336 0.264160 -0.134131 -0.067992 16 H 0.001945 0.032427 -0.149714 0.075633 0.069833 0.014708 17 H 0.402633 -0.046883 0.010187 0.011222 0.001201 0.000062 18 H 0.418250 -0.039578 -0.016639 0.000743 0.000748 0.000009 19 H 0.418250 -0.039578 -0.016639 0.000743 0.000748 0.000009 7 8 9 10 11 12 1 C -0.020177 -0.130263 -0.002572 0.000899 -0.004430 0.000121 2 O 0.054013 0.103991 -0.010113 -0.000586 -0.006476 -0.000028 3 C 0.072545 0.497267 -0.155784 0.027789 -0.019422 0.004144 4 C -0.511614 -0.865403 -0.030007 -0.024837 -0.082281 0.084735 5 C 0.090717 -1.623291 -0.030751 0.032634 0.374562 -0.166108 6 C 0.170935 -0.182815 0.038833 -0.054278 -0.391708 0.006780 7 C 8.004057 -1.364416 -0.006183 0.346878 -0.073082 -0.032194 8 C -1.364416 9.100154 0.527358 0.014133 -0.188695 0.049690 9 H -0.006183 0.527358 0.579587 -0.005650 0.004987 -0.000011 10 H 0.346878 0.014133 -0.005650 0.576972 -0.013532 0.000426 11 C -0.073082 -0.188695 0.004987 -0.013532 5.533436 0.376948 12 O -0.032194 0.049690 -0.000011 0.000426 0.376948 8.150443 13 H 0.074343 0.105021 0.000057 0.009081 0.365757 -0.068086 14 H 0.041077 -0.011384 0.000104 -0.000379 -0.021155 0.006373 15 O -0.018464 -0.003237 -0.000158 0.000220 -0.003839 0.000303 16 H -0.006621 -0.019844 -0.000077 -0.000007 0.001037 -0.000011 17 H -0.000816 -0.007510 0.000150 -0.000001 0.000011 0.000000 18 H 0.008352 0.002129 -0.000705 0.000044 0.000043 0.000000 19 H 0.008352 0.002129 -0.000705 0.000044 0.000043 0.000000 13 14 15 16 17 18 1 C 0.000172 0.000283 0.000989 0.001945 0.402633 0.418250 2 O -0.000034 -0.000869 -0.003665 0.032427 -0.046883 -0.039578 3 C 0.011112 0.019470 0.034336 -0.149714 0.010187 -0.016639 4 C -0.000768 -0.085323 0.264160 0.075633 0.011222 0.000743 5 C -0.056581 0.437936 -0.134131 0.069833 0.001201 0.000748 6 C -0.174396 -0.034786 -0.067992 0.014708 0.000062 0.000009 7 C 0.074343 0.041077 -0.018464 -0.006621 -0.000816 0.008352 8 C 0.105021 -0.011384 -0.003237 -0.019844 -0.007510 0.002129 9 H 0.000057 0.000104 -0.000158 -0.000077 0.000150 -0.000705 10 H 0.009081 -0.000379 0.000220 -0.000007 -0.000001 0.000044 11 C 0.365757 -0.021155 -0.003839 0.001037 0.000011 0.000043 12 O -0.068086 0.006373 0.000303 -0.000011 0.000000 0.000000 13 H 0.656355 0.000379 0.000037 -0.000001 0.000000 0.000000 14 H 0.000379 0.517134 -0.001005 0.000223 -0.000001 -0.000003 15 O 0.000037 -0.001005 8.137544 0.265104 0.000012 0.000164 16 H -0.000001 0.000223 0.265104 0.405326 0.000261 -0.000022 17 H 0.000000 -0.000001 0.000012 0.000261 0.536803 -0.026030 18 H 0.000000 -0.000003 0.000164 -0.000022 -0.026030 0.555398 19 H 0.000000 -0.000003 0.000164 -0.000022 -0.026030 -0.046149 19 1 C 0.418250 2 O -0.039578 3 C -0.016639 4 C 0.000743 5 C 0.000748 6 C 0.000009 7 C 0.008352 8 C 0.002129 9 H -0.000705 10 H 0.000044 11 C 0.000043 12 O 0.000000 13 H 0.000000 14 H -0.000003 15 O 0.000164 16 H -0.000022 17 H -0.026030 18 H -0.046149 19 H 0.555398 Mulliken charges: 1 1 C -0.129549 2 O -0.552924 3 C 0.420649 4 C 0.066135 5 C -0.099328 6 C 0.741691 7 C -0.837701 8 C -0.005012 9 H 0.091640 10 H 0.090151 11 C 0.147798 12 O -0.413527 13 H 0.077552 14 H 0.131927 15 O -0.470541 16 H 0.309823 17 H 0.144729 18 H 0.143244 19 H 0.143244 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.301667 2 O -0.552924 3 C 0.420649 4 C 0.066135 5 C 0.032599 6 C 0.741691 7 C -0.747550 8 C 0.086628 11 C 0.225349 12 O -0.413527 15 O -0.160718 Electronic spatial extent (au): = 1990.7716 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 6.5779 Y= 1.2958 Z= 0.0000 Tot= 6.7043 Quadrupole moment (field-independent basis, Debye-Ang): XX= -67.8769 YY= -60.6477 ZZ= -66.1434 XY= -0.4507 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9876 YY= 4.2417 ZZ= -1.2541 XY= -0.4507 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 125.6456 YYY= 1.2849 ZZZ= 0.0000 XYY= 6.4917 XXY= -18.3970 XXZ= -0.0000 XZZ= 1.0859 YZZ= -4.7568 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1941.5094 YYYY= -675.2161 ZZZZ= -77.3009 XXXY= 241.0243 XXXZ= -0.0000 YYYX= 146.2055 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -388.6753 XXZZ= -307.2615 YYZZ= -138.7247 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 64.7287 N-N= 5.812093856811D+02 E-N=-2.414035269874D+03 KE= 5.334492915915D+02 Symmetry A' KE= 5.118622016016D+02 Symmetry A" KE= 2.158708998990D+01 B after Tr= -0.017642 -0.000000 0.039212 Rot= 0.999998 0.000000 -0.001775 0.000000 Ang= -0.20 deg. Final structure in terms of initial Z-matrix: C O,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 C,6,B6,5,A5,4,D4,0 C,3,B7,4,A6,5,D5,0 H,8,B8,3,A7,4,D6,0 H,7,B9,6,A8,5,D7,0 C,6,B10,7,A9,8,D8,0 O,11,B11,6,A10,7,D9,0 H,11,B12,6,A11,7,D10,0 H,5,B13,6,A12,7,D11,0 O,4,B14,5,A13,6,D12,0 H,15,B15,4,A14,5,D13,0 H,1,B16,2,A15,3,D14,0 H,1,B17,2,A16,3,D15,0 H,1,B18,2,A17,3,D16,0 Variables: B1=1.42509581 B2=1.36372913 B3=1.41193383 B4=1.37790072 B5=1.40144287 B6=1.39251483 B7=1.38917459 B8=1.08105487 B9=1.0840863 B10=1.4731635 B11=1.2112352 B12=1.11068906 B13=1.08257776 B14=1.36019987 B15=0.96731249 B16=1.08730866 B17=1.09288076 B18=1.09288076 A1=118.69026112 A2=113.91096918 A3=119.81373283 A4=119.95363562 A5=120.00589668 A6=120.38198218 A7=120.61861711 A8=119.78486546 A9=119.36492532 A10=125.24871409 A11=114.37051828 A12=119.94705717 A13=120.15775499 A14=108.31039808 A15=105.93747151 A16=110.9032532 A17=110.9032532 D1=180. D2=180. D3=0. D4=0. D5=0. D6=180. D7=180. D8=180. D9=180. D10=0. D11=180. D12=180. D13=180. D14=180. D15=-61.16503534 D16=61.16503534 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\FOpt\RB3LYP\6-311+G(2d,p)\C8H8O3\ESSELMAN\17-May- 2025\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C8H8O3 vanillin\\0,1\C,0.0397 442586,-0.0000000002,0.1788205012\O,0.1101196908,-0.0000000005,1.60217 75727\C,1.3372917714,-0.0000000003,2.1969933611\C,1.2892792696,-0.0000 000007,3.6081106326\C,2.4608227696,-0.0000000005,4.3334355365\C,3.6949 478329,0.0000000001,3.6693742099\C,3.7367922692,0.0000000004,2.2774882 282\C,2.5588932758,0.0000000003,1.5355587078\H,2.6001162223,0.00000000 05,0.455290082\H,4.6934244071,0.0000000009,1.7674901254\C,4.956543241, 0.0000000003,4.4300237537\O,5.0444468917,0.,5.6380650062\H,5.871423352 ,0.0000000007,3.8002423827\H,2.4294030618,-0.0000000008,5.4155572538\O ,0.0891846946,-0.0000000012,4.2483579947\H,-0.6112017284,-0.0000000013 ,3.5811606437\H,-1.0192386176,-0.0000000005,-0.0677466963\H,0.51228083 68,0.8943667062,-0.2349496472\H,0.5122808374,-0.894366706,-0.234949647 7\\Version=ES64L-G16RevC.01\State=1-A'\HF=-535.4906195\RMSD=8.181e-09\ RMSF=5.054e-05\Dipole=-0.9972894,0.,-2.4418937\Quadrupole=1.8360867,-0 .9323648,-0.9037219,0.,-2.3361627,0.\PG=CS [SG(C8H6O3),X(H2)]\\@ The archive entry for this job was punched. PICNIC: A SNACK IN THE GRASS. Job cpu time: 0 days 0 hours 48 minutes 20.6 seconds. Elapsed time: 0 days 0 hours 3 minutes 4.5 seconds. File lengths (MBytes): RWF= 77 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 16 at Sat May 17 16:28:58 2025. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/261999/Gau-172773.chk" --------------- C8H8O3 vanillin --------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0397442586,-0.0000000002,0.1788205012 O,0,0.1101196908,-0.0000000005,1.6021775727 C,0,1.3372917714,-0.0000000003,2.1969933611 C,0,1.2892792696,-0.0000000007,3.6081106326 C,0,2.4608227696,-0.0000000005,4.3334355365 C,0,3.6949478329,0.0000000001,3.6693742099 C,0,3.7367922692,0.0000000004,2.2774882282 C,0,2.5588932758,0.0000000003,1.5355587078 H,0,2.6001162223,0.0000000005,0.455290082 H,0,4.6934244071,0.0000000009,1.7674901254 C,0,4.956543241,0.0000000003,4.4300237537 O,0,5.0444468917,0.,5.6380650062 H,0,5.871423352,0.0000000007,3.8002423827 H,0,2.4294030618,-0.0000000008,5.4155572538 O,0,0.0891846946,-0.0000000012,4.2483579947 H,0,-0.6112017284,-0.0000000013,3.5811606437 H,0,-1.0192386176,-0.0000000005,-0.0677466963 H,0,0.5122808368,0.8943667062,-0.2349496472 H,0,0.5122808374,-0.894366706,-0.2349496477 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4251 calculate D2E/DX2 analytically ! ! R2 R(1,17) 1.0873 calculate D2E/DX2 analytically ! ! R3 R(1,18) 1.0929 calculate D2E/DX2 analytically ! ! R4 R(1,19) 1.0929 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3637 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4119 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.3892 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3779 calculate D2E/DX2 analytically ! ! R9 R(4,15) 1.3602 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4014 calculate D2E/DX2 analytically ! ! R11 R(5,14) 1.0826 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.3925 calculate D2E/DX2 analytically ! ! R13 R(6,11) 1.4732 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.3921 calculate D2E/DX2 analytically ! ! R15 R(7,10) 1.0841 calculate D2E/DX2 analytically ! ! R16 R(8,9) 1.0811 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.2112 calculate D2E/DX2 analytically ! ! R18 R(11,13) 1.1107 calculate D2E/DX2 analytically ! ! R19 R(15,16) 0.9673 calculate D2E/DX2 analytically ! ! A1 A(2,1,17) 105.9375 calculate D2E/DX2 analytically ! ! A2 A(2,1,18) 110.9033 calculate D2E/DX2 analytically ! ! A3 A(2,1,19) 110.9033 calculate D2E/DX2 analytically ! ! A4 A(17,1,18) 109.5882 calculate D2E/DX2 analytically ! ! A5 A(17,1,19) 109.5882 calculate D2E/DX2 analytically ! ! A6 A(18,1,19) 109.8413 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 118.6903 calculate D2E/DX2 analytically ! ! A8 A(2,3,4) 113.911 calculate D2E/DX2 analytically ! ! A9 A(2,3,8) 125.707 calculate D2E/DX2 analytically ! ! A10 A(4,3,8) 120.382 calculate D2E/DX2 analytically ! ! A11 A(3,4,5) 119.8137 calculate D2E/DX2 analytically ! ! A12 A(3,4,15) 120.0285 calculate D2E/DX2 analytically ! ! A13 A(5,4,15) 120.1578 calculate D2E/DX2 analytically ! ! A14 A(4,5,6) 119.9536 calculate D2E/DX2 analytically ! ! A15 A(4,5,14) 120.0993 calculate D2E/DX2 analytically ! ! A16 A(6,5,14) 119.9471 calculate D2E/DX2 analytically ! ! A17 A(5,6,7) 120.0059 calculate D2E/DX2 analytically ! ! A18 A(5,6,11) 120.6292 calculate D2E/DX2 analytically ! ! A19 A(7,6,11) 119.3649 calculate D2E/DX2 analytically ! ! A20 A(6,7,8) 120.4838 calculate D2E/DX2 analytically ! ! A21 A(6,7,10) 119.7849 calculate D2E/DX2 analytically ! ! A22 A(8,7,10) 119.7313 calculate D2E/DX2 analytically ! ! A23 A(3,8,7) 119.3609 calculate D2E/DX2 analytically ! ! A24 A(3,8,9) 120.6186 calculate D2E/DX2 analytically ! ! A25 A(7,8,9) 120.0205 calculate D2E/DX2 analytically ! ! A26 A(6,11,12) 125.2487 calculate D2E/DX2 analytically ! ! A27 A(6,11,13) 114.3705 calculate D2E/DX2 analytically ! ! A28 A(12,11,13) 120.3808 calculate D2E/DX2 analytically ! ! A29 A(4,15,16) 108.3104 calculate D2E/DX2 analytically ! ! D1 D(17,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(18,1,2,3) -61.165 calculate D2E/DX2 analytically ! ! D3 D(19,1,2,3) 61.165 calculate D2E/DX2 analytically ! ! D4 D(1,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,8) 0.0 calculate D2E/DX2 analytically ! ! D6 D(2,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D7 D(2,3,4,15) 0.0 calculate D2E/DX2 analytically ! ! D8 D(8,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D9 D(8,3,4,15) 180.0 calculate D2E/DX2 analytically ! ! D10 D(2,3,8,7) 180.0 calculate D2E/DX2 analytically ! ! D11 D(2,3,8,9) 0.0 calculate D2E/DX2 analytically ! ! D12 D(4,3,8,7) 0.0 calculate D2E/DX2 analytically ! ! D13 D(4,3,8,9) 180.0 calculate D2E/DX2 analytically ! ! D14 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D15 D(3,4,5,14) 180.0 calculate D2E/DX2 analytically ! ! D16 D(15,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D17 D(15,4,5,14) 0.0 calculate D2E/DX2 analytically ! ! D18 D(3,4,15,16) 0.0 calculate D2E/DX2 analytically ! ! D19 D(5,4,15,16) 180.0 calculate D2E/DX2 analytically ! ! D20 D(4,5,6,7) 0.0 calculate D2E/DX2 analytically ! ! D21 D(4,5,6,11) 180.0 calculate D2E/DX2 analytically ! ! D22 D(14,5,6,7) 180.0 calculate D2E/DX2 analytically ! ! D23 D(14,5,6,11) 0.0 calculate D2E/DX2 analytically ! ! D24 D(5,6,7,8) 0.0 calculate D2E/DX2 analytically ! ! D25 D(5,6,7,10) 180.0 calculate D2E/DX2 analytically ! ! D26 D(11,6,7,8) 180.0 calculate D2E/DX2 analytically ! ! D27 D(11,6,7,10) 0.0 calculate D2E/DX2 analytically ! ! D28 D(5,6,11,12) 0.0 calculate D2E/DX2 analytically ! ! D29 D(5,6,11,13) 180.0 calculate D2E/DX2 analytically ! ! D30 D(7,6,11,12) 180.0 calculate D2E/DX2 analytically ! ! D31 D(7,6,11,13) 0.0 calculate D2E/DX2 analytically ! ! D32 D(6,7,8,3) 0.0 calculate D2E/DX2 analytically ! ! D33 D(6,7,8,9) 180.0 calculate D2E/DX2 analytically ! ! D34 D(10,7,8,3) 180.0 calculate D2E/DX2 analytically ! ! D35 D(10,7,8,9) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.039744 -0.000000 0.178821 2 8 0 0.110120 -0.000000 1.602178 3 6 0 1.337292 -0.000000 2.196993 4 6 0 1.289279 -0.000000 3.608111 5 6 0 2.460823 -0.000000 4.333436 6 6 0 3.694948 0.000000 3.669374 7 6 0 3.736792 0.000000 2.277488 8 6 0 2.558893 0.000000 1.535559 9 1 0 2.600116 0.000000 0.455290 10 1 0 4.693424 0.000000 1.767490 11 6 0 4.956543 0.000000 4.430024 12 8 0 5.044447 -0.000000 5.638065 13 1 0 5.871423 0.000000 3.800242 14 1 0 2.429403 -0.000000 5.415557 15 8 0 0.089185 -0.000000 4.248358 16 1 0 -0.611202 -0.000000 3.581161 17 1 0 -1.019239 -0.000000 -0.067747 18 1 0 0.512281 0.894367 -0.234950 19 1 0 0.512281 -0.894367 -0.234950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.425096 0.000000 3 C 2.399302 1.363729 0.000000 4 C 3.649845 2.326840 1.411934 0.000000 5 C 4.808581 3.603550 2.413857 1.377901 0.000000 6 C 5.054155 4.138151 2.779649 2.406449 1.401443 7 C 4.251185 3.689011 2.400850 2.785835 2.419714 8 C 2.861267 2.449680 1.389175 2.430513 2.799595 9 H 2.575255 2.741429 2.151338 3.414465 3.880646 10 H 4.917378 4.586285 3.383504 3.869895 3.401262 11 C 6.499819 5.611108 4.252694 3.758240 2.497589 12 O 7.406106 6.374635 5.058060 4.268723 2.894334 13 H 6.864632 6.166369 4.809237 4.586170 3.452027 14 H 5.756204 4.463288 3.398803 2.136995 1.082578 15 O 4.069838 2.646263 2.401222 1.360200 2.373164 16 H 3.464051 2.106342 2.390093 1.900672 3.162792 17 H 1.087309 2.015961 3.268376 4.340643 5.610814 18 H 1.092881 2.082465 2.719353 4.021533 5.046469 19 H 1.092881 2.082465 2.719353 4.021533 5.046469 6 7 8 9 10 6 C 0.000000 7 C 1.392515 0.000000 8 C 2.417393 1.392087 0.000000 9 H 3.395437 2.147659 1.081055 0.000000 10 H 2.148050 1.084086 2.147095 2.470589 0.000000 11 C 1.473164 2.474106 3.758544 4.620742 2.675503 12 O 2.386816 3.606028 4.796721 5.730263 3.886459 13 H 2.180406 2.622104 4.012686 4.678692 2.349418 14 H 2.156562 3.399521 3.882159 4.963204 4.293505 15 O 3.651952 4.146006 3.668616 4.548862 5.230079 16 H 4.307053 4.539231 3.772796 4.481476 5.606109 17 H 6.015781 5.302825 3.920920 3.656952 6.000218 18 H 5.115956 4.184461 2.850125 2.373895 4.721400 19 H 5.115956 4.184461 2.850125 2.373895 4.721400 11 12 13 14 15 11 C 0.000000 12 O 1.211235 0.000000 13 H 1.110689 2.015312 0.000000 14 H 2.712511 2.624493 3.802203 0.000000 15 O 4.870748 5.146446 5.799577 2.615144 0.000000 16 H 5.632082 6.018074 6.486326 3.551097 0.967312 17 H 7.479299 8.326138 7.902061 6.477635 4.456160 18 H 6.504870 7.472130 6.767797 6.033529 4.591182 19 H 6.504870 7.472130 6.767797 6.033529 4.591182 16 17 18 19 16 H 0.000000 17 H 3.671651 0.000000 18 H 4.077352 1.781404 0.000000 19 H 4.077352 1.781404 1.788733 0.000000 Stoichiometry C8H8O3 Framework group CS[SG(C8H6O3),X(H2)] Deg. of freedom 34 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 3.551370 -0.268996 -0.000000 2 8 0 2.323837 -0.992915 -0.000000 3 6 0 1.152209 -0.295028 -0.000000 4 6 0 0.000000 -1.111098 -0.000000 5 6 0 -1.250043 -0.531440 0.000000 6 6 0 -1.374038 0.864506 0.000000 7 6 0 -0.234500 1.664850 0.000000 8 6 0 1.032907 1.089014 0.000000 9 1 0 1.912514 1.717481 0.000000 10 1 0 -0.334581 2.744306 0.000000 11 6 0 -2.703105 1.499954 0.000000 12 8 0 -3.760438 0.909076 0.000000 13 1 0 -2.680180 2.610406 0.000000 14 1 0 -2.136589 -1.152738 0.000000 15 8 0 0.125172 -2.465526 -0.000000 16 1 0 1.067577 -2.683622 -0.000000 17 1 0 4.339643 -1.017907 -0.000000 18 1 0 3.637119 0.353213 -0.894367 19 1 0 3.637119 0.353213 0.894367 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4993044 0.6805789 0.5367490 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 267 symmetry adapted cartesian basis functions of A' symmetry. There are 100 symmetry adapted cartesian basis functions of A" symmetry. There are 245 symmetry adapted basis functions of A' symmetry. There are 100 symmetry adapted basis functions of A" symmetry. 345 basis functions, 526 primitive gaussians, 367 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 581.2093856811 Hartrees. NAtoms= 19 NActive= 19 NUniq= 18 SFac= 1.11D+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= 345 RedAO= T EigKep= 1.56D-06 NBF= 245 100 NBsUse= 345 1.00D-06 EigRej= -1.00D+00 NBFU= 245 100 Initial guess from the checkpoint file: "/scratch/webmo-1704971/261999/Gau-172773.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') (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') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (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) = -535.490619539 A.U. after 1 cycles NFock= 1 Conv=0.59D-08 -V/T= 2.0038 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 345 NBasis= 345 NAE= 40 NBE= 40 NFC= 0 NFV= 0 NROrb= 345 NOA= 40 NOB= 40 NVA= 305 NVB= 305 **** Warning!!: The largest alpha MO coefficient is 0.19563298D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=2700462361. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 57. 57 vectors produced by pass 0 Test12= 2.14D-14 1.75D-09 XBig12= 2.22D+02 1.09D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 2.14D-14 1.75D-09 XBig12= 6.49D+01 1.26D+00. 57 vectors produced by pass 2 Test12= 2.14D-14 1.75D-09 XBig12= 6.32D-01 1.01D-01. 57 vectors produced by pass 3 Test12= 2.14D-14 1.75D-09 XBig12= 5.01D-03 1.05D-02. 57 vectors produced by pass 4 Test12= 2.14D-14 1.75D-09 XBig12= 1.45D-05 3.97D-04. 53 vectors produced by pass 5 Test12= 2.14D-14 1.75D-09 XBig12= 2.34D-08 1.36D-05. 22 vectors produced by pass 6 Test12= 2.14D-14 1.75D-09 XBig12= 3.11D-11 5.79D-07. 3 vectors produced by pass 7 Test12= 2.14D-14 1.75D-09 XBig12= 5.45D-14 3.01D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 363 with 57 vectors. Isotropic polarizability for W= 0.000000 111.99 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') (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') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (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 -- -19.19104 -19.16539 -19.11588 -10.25991 -10.25612 Alpha occ. eigenvalues -- -10.25120 -10.25015 -10.19603 -10.19430 -10.18928 Alpha occ. eigenvalues -- -10.18527 -1.10870 -1.07196 -1.04544 -0.87739 Alpha occ. eigenvalues -- -0.78966 -0.76976 -0.73714 -0.64998 -0.63491 Alpha occ. eigenvalues -- -0.60889 -0.56321 -0.53878 -0.52157 -0.50271 Alpha occ. eigenvalues -- -0.47720 -0.46848 -0.45543 -0.43973 -0.43594 Alpha occ. eigenvalues -- -0.41837 -0.40793 -0.40190 -0.37872 -0.37134 Alpha occ. eigenvalues -- -0.36410 -0.34153 -0.26429 -0.26070 -0.23746 Alpha virt. eigenvalues -- -0.06703 -0.02182 -0.01250 -0.00521 0.01000 Alpha virt. eigenvalues -- 0.02417 0.03049 0.03496 0.03777 0.04105 Alpha virt. eigenvalues -- 0.05465 0.06188 0.06293 0.07550 0.07965 Alpha virt. eigenvalues -- 0.09532 0.09587 0.10269 0.11605 0.11737 Alpha virt. eigenvalues -- 0.12122 0.13243 0.13291 0.13806 0.14385 Alpha virt. eigenvalues -- 0.15030 0.15550 0.16026 0.16796 0.17114 Alpha virt. eigenvalues -- 0.17345 0.18457 0.19429 0.19758 0.19862 Alpha virt. eigenvalues -- 0.20535 0.20774 0.21304 0.22394 0.22689 Alpha virt. eigenvalues -- 0.23099 0.24066 0.24260 0.24679 0.26561 Alpha virt. eigenvalues -- 0.26967 0.27953 0.28304 0.28401 0.29124 Alpha virt. eigenvalues -- 0.30050 0.31042 0.31488 0.31988 0.32739 Alpha virt. eigenvalues -- 0.33329 0.33778 0.36066 0.36723 0.38353 Alpha virt. eigenvalues -- 0.39700 0.40290 0.40587 0.41996 0.42451 Alpha virt. eigenvalues -- 0.45614 0.47589 0.47797 0.49023 0.50587 Alpha virt. eigenvalues -- 0.51053 0.51248 0.51723 0.52886 0.54227 Alpha virt. eigenvalues -- 0.55191 0.55258 0.56053 0.56617 0.58366 Alpha virt. eigenvalues -- 0.58804 0.60228 0.60932 0.62042 0.63205 Alpha virt. eigenvalues -- 0.63217 0.63680 0.66397 0.68364 0.68507 Alpha virt. eigenvalues -- 0.69593 0.69895 0.70281 0.71720 0.73475 Alpha virt. eigenvalues -- 0.73703 0.75765 0.76337 0.78019 0.78800 Alpha virt. eigenvalues -- 0.79636 0.80277 0.82351 0.83047 0.84036 Alpha virt. eigenvalues -- 0.85334 0.85916 0.86728 0.87952 0.91898 Alpha virt. eigenvalues -- 0.93572 0.95705 0.96492 0.97149 0.99299 Alpha virt. eigenvalues -- 0.99953 1.01653 1.05784 1.06303 1.06700 Alpha virt. eigenvalues -- 1.07988 1.08662 1.09158 1.11072 1.12513 Alpha virt. eigenvalues -- 1.13565 1.13686 1.16466 1.18177 1.18535 Alpha virt. eigenvalues -- 1.19966 1.20823 1.21538 1.24010 1.24637 Alpha virt. eigenvalues -- 1.28739 1.31369 1.32622 1.32900 1.34102 Alpha virt. eigenvalues -- 1.34722 1.35765 1.35810 1.37925 1.41466 Alpha virt. eigenvalues -- 1.41641 1.45760 1.47323 1.51109 1.53349 Alpha virt. eigenvalues -- 1.55964 1.56357 1.58120 1.61589 1.64250 Alpha virt. eigenvalues -- 1.65413 1.67703 1.70308 1.71513 1.72170 Alpha virt. eigenvalues -- 1.75489 1.77914 1.79578 1.79993 1.82641 Alpha virt. eigenvalues -- 1.83600 1.85837 1.88082 1.90111 1.97625 Alpha virt. eigenvalues -- 1.97743 1.99259 2.04005 2.07255 2.07724 Alpha virt. eigenvalues -- 2.10941 2.12338 2.13982 2.15411 2.20067 Alpha virt. eigenvalues -- 2.22995 2.24056 2.29215 2.32748 2.35004 Alpha virt. eigenvalues -- 2.36879 2.37064 2.43897 2.49026 2.51040 Alpha virt. eigenvalues -- 2.55105 2.58612 2.60791 2.62253 2.62616 Alpha virt. eigenvalues -- 2.66097 2.68489 2.70210 2.72383 2.72994 Alpha virt. eigenvalues -- 2.74651 2.76240 2.78679 2.83647 2.85530 Alpha virt. eigenvalues -- 2.88102 2.89905 2.91477 2.91800 2.97889 Alpha virt. eigenvalues -- 3.03520 3.05988 3.07093 3.09238 3.09280 Alpha virt. eigenvalues -- 3.10487 3.16116 3.16597 3.16639 3.21965 Alpha virt. eigenvalues -- 3.26252 3.27054 3.28557 3.30311 3.30634 Alpha virt. eigenvalues -- 3.34627 3.34720 3.35920 3.37785 3.40470 Alpha virt. eigenvalues -- 3.43855 3.44093 3.45924 3.47062 3.49286 Alpha virt. eigenvalues -- 3.53579 3.55306 3.56378 3.57048 3.59597 Alpha virt. eigenvalues -- 3.60207 3.60719 3.62052 3.62252 3.63463 Alpha virt. eigenvalues -- 3.68709 3.70928 3.73322 3.75760 3.77303 Alpha virt. eigenvalues -- 3.84068 3.85953 3.91803 3.94866 3.96097 Alpha virt. eigenvalues -- 3.97305 4.01268 4.03053 4.06001 4.11692 Alpha virt. eigenvalues -- 4.14789 4.16086 4.18359 4.24311 4.44752 Alpha virt. eigenvalues -- 4.48381 4.67156 4.76363 4.88443 4.97840 Alpha virt. eigenvalues -- 5.03708 5.04770 5.24308 5.26786 5.43604 Alpha virt. eigenvalues -- 5.59858 5.85745 6.01411 6.05685 6.79804 Alpha virt. eigenvalues -- 6.83457 6.86930 6.90587 6.97593 7.01692 Alpha virt. eigenvalues -- 7.02031 7.02272 7.06461 7.22412 7.25333 Alpha virt. eigenvalues -- 7.30008 7.35086 7.44336 7.50808 23.70870 Alpha virt. eigenvalues -- 23.96933 23.98482 24.02935 24.08242 24.14138 Alpha virt. eigenvalues -- 24.17965 24.20455 49.98005 50.00456 50.04703 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.817384 0.219390 -0.055536 0.102537 -0.018205 -0.022121 2 O 0.219390 8.571720 0.371546 -0.649796 0.046829 -0.049386 3 C -0.055536 0.371546 7.650068 -0.808755 -0.868469 -1.028155 4 C 0.102537 -0.649796 -0.808755 9.600473 -1.447558 0.299963 5 C -0.018205 0.046829 -0.868469 -1.447558 9.242457 0.146760 6 C -0.022121 -0.049386 -1.028155 0.299963 0.146760 6.585887 7 C -0.020177 0.054013 0.072546 -0.511615 0.090717 0.170935 8 C -0.130263 0.103991 0.497266 -0.865403 -1.623292 -0.182815 9 H -0.002572 -0.010113 -0.155784 -0.030007 -0.030751 0.038833 10 H 0.000899 -0.000586 0.027789 -0.024837 0.032634 -0.054278 11 C -0.004430 -0.006476 -0.019422 -0.082281 0.374562 -0.391708 12 O 0.000121 -0.000028 0.004144 0.084735 -0.166108 0.006780 13 H 0.000172 -0.000034 0.011112 -0.000768 -0.056581 -0.174396 14 H 0.000283 -0.000869 0.019470 -0.085323 0.437936 -0.034786 15 O 0.000989 -0.003665 0.034336 0.264160 -0.134131 -0.067992 16 H 0.001945 0.032427 -0.149714 0.075633 0.069833 0.014708 17 H 0.402633 -0.046883 0.010187 0.011222 0.001201 0.000062 18 H 0.418250 -0.039578 -0.016639 0.000743 0.000748 0.000009 19 H 0.418250 -0.039578 -0.016639 0.000743 0.000748 0.000009 7 8 9 10 11 12 1 C -0.020177 -0.130263 -0.002572 0.000899 -0.004430 0.000121 2 O 0.054013 0.103991 -0.010113 -0.000586 -0.006476 -0.000028 3 C 0.072546 0.497266 -0.155784 0.027789 -0.019422 0.004144 4 C -0.511615 -0.865403 -0.030007 -0.024837 -0.082281 0.084735 5 C 0.090717 -1.623292 -0.030751 0.032634 0.374562 -0.166108 6 C 0.170935 -0.182815 0.038833 -0.054278 -0.391708 0.006780 7 C 8.004057 -1.364416 -0.006183 0.346878 -0.073083 -0.032194 8 C -1.364416 9.100155 0.527358 0.014133 -0.188695 0.049690 9 H -0.006183 0.527358 0.579587 -0.005650 0.004987 -0.000011 10 H 0.346878 0.014133 -0.005650 0.576972 -0.013532 0.000426 11 C -0.073083 -0.188695 0.004987 -0.013532 5.533435 0.376948 12 O -0.032194 0.049690 -0.000011 0.000426 0.376948 8.150443 13 H 0.074343 0.105021 0.000057 0.009081 0.365757 -0.068086 14 H 0.041077 -0.011384 0.000104 -0.000379 -0.021155 0.006373 15 O -0.018464 -0.003237 -0.000158 0.000220 -0.003839 0.000303 16 H -0.006621 -0.019844 -0.000077 -0.000007 0.001037 -0.000011 17 H -0.000816 -0.007510 0.000150 -0.000001 0.000011 0.000000 18 H 0.008352 0.002129 -0.000705 0.000044 0.000043 0.000000 19 H 0.008352 0.002129 -0.000705 0.000044 0.000043 0.000000 13 14 15 16 17 18 1 C 0.000172 0.000283 0.000989 0.001945 0.402633 0.418250 2 O -0.000034 -0.000869 -0.003665 0.032427 -0.046883 -0.039578 3 C 0.011112 0.019470 0.034336 -0.149714 0.010187 -0.016639 4 C -0.000768 -0.085323 0.264160 0.075633 0.011222 0.000743 5 C -0.056581 0.437936 -0.134131 0.069833 0.001201 0.000748 6 C -0.174396 -0.034786 -0.067992 0.014708 0.000062 0.000009 7 C 0.074343 0.041077 -0.018464 -0.006621 -0.000816 0.008352 8 C 0.105021 -0.011384 -0.003237 -0.019844 -0.007510 0.002129 9 H 0.000057 0.000104 -0.000158 -0.000077 0.000150 -0.000705 10 H 0.009081 -0.000379 0.000220 -0.000007 -0.000001 0.000044 11 C 0.365757 -0.021155 -0.003839 0.001037 0.000011 0.000043 12 O -0.068086 0.006373 0.000303 -0.000011 0.000000 0.000000 13 H 0.656355 0.000379 0.000037 -0.000001 0.000000 0.000000 14 H 0.000379 0.517134 -0.001005 0.000223 -0.000001 -0.000003 15 O 0.000037 -0.001005 8.137544 0.265104 0.000012 0.000164 16 H -0.000001 0.000223 0.265104 0.405326 0.000261 -0.000022 17 H 0.000000 -0.000001 0.000012 0.000261 0.536803 -0.026030 18 H 0.000000 -0.000003 0.000164 -0.000022 -0.026030 0.555398 19 H 0.000000 -0.000003 0.000164 -0.000022 -0.026030 -0.046149 19 1 C 0.418250 2 O -0.039578 3 C -0.016639 4 C 0.000743 5 C 0.000748 6 C 0.000009 7 C 0.008352 8 C 0.002129 9 H -0.000705 10 H 0.000044 11 C 0.000043 12 O 0.000000 13 H 0.000000 14 H -0.000003 15 O 0.000164 16 H -0.000022 17 H -0.026030 18 H -0.046149 19 H 0.555398 Mulliken charges: 1 1 C -0.129550 2 O -0.552924 3 C 0.420649 4 C 0.066135 5 C -0.099328 6 C 0.741691 7 C -0.837701 8 C -0.005012 9 H 0.091640 10 H 0.090151 11 C 0.147798 12 O -0.413527 13 H 0.077551 14 H 0.131927 15 O -0.470541 16 H 0.309823 17 H 0.144729 18 H 0.143244 19 H 0.143244 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.301667 2 O -0.552924 3 C 0.420649 4 C 0.066135 5 C 0.032599 6 C 0.741691 7 C -0.747550 8 C 0.086627 11 C 0.225349 12 O -0.413527 15 O -0.160718 APT charges: 1 1 C 0.532252 2 O -0.966736 3 C 0.600817 4 C 0.379248 5 C -0.013726 6 C -0.373724 7 C 0.030209 8 C -0.156533 9 H 0.052762 10 H 0.045508 11 C 1.055523 12 O -0.794661 13 H -0.064217 14 H 0.092210 15 O -0.701082 16 H 0.322426 17 H 0.007237 18 H -0.023758 19 H -0.023758 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.491974 2 O -0.966736 3 C 0.600817 4 C 0.379248 5 C 0.078485 6 C -0.373724 7 C 0.075718 8 C -0.103771 11 C 0.991306 12 O -0.794661 15 O -0.378655 Electronic spatial extent (au): = 1990.7716 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 6.5779 Y= 1.2958 Z= -0.0000 Tot= 6.7043 Quadrupole moment (field-independent basis, Debye-Ang): XX= -67.8769 YY= -60.6477 ZZ= -66.1434 XY= -0.4507 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9876 YY= 4.2417 ZZ= -1.2541 XY= -0.4507 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 125.6456 YYY= 1.2849 ZZZ= -0.0000 XYY= 6.4917 XXY= -18.3970 XXZ= -0.0000 XZZ= 1.0859 YZZ= -4.7568 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1941.5094 YYYY= -675.2161 ZZZZ= -77.3009 XXXY= 241.0243 XXXZ= -0.0000 YYYX= 146.2055 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -388.6753 XXZZ= -307.2615 YYZZ= -138.7247 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 64.7287 N-N= 5.812093856811D+02 E-N=-2.414035270364D+03 KE= 5.334492910624D+02 Symmetry A' KE= 5.118622009852D+02 Symmetry A" KE= 2.158709007724D+01 Exact polarizability: 158.544 -13.861 115.958 -0.000 -0.000 61.464 Approx polarizability: 241.476 -12.381 191.709 -0.000 0.000 95.884 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 --- -4.6041 -0.0006 -0.0002 0.0008 2.4768 3.2778 Low frequencies --- 64.5945 110.7714 172.8749 Diagonal vibrational polarizability: 22.7064104 15.1240399 39.6424470 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 -- 64.5941 110.7712 172.8748 Red. masses -- 4.0521 5.3323 6.2489 Frc consts -- 0.0100 0.0385 0.1100 IR Inten -- 0.0567 7.5046 2.4120 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.32 -0.00 0.00 -0.15 -0.04 0.25 0.00 2 8 -0.00 -0.00 -0.05 0.00 0.00 0.35 0.07 0.04 0.00 3 6 -0.00 0.00 -0.10 0.00 -0.00 0.12 0.00 -0.08 -0.00 4 6 -0.00 0.00 -0.08 -0.00 -0.00 -0.07 0.03 -0.13 -0.00 5 6 0.00 0.00 -0.05 -0.00 -0.00 -0.18 -0.01 -0.17 0.00 6 6 0.00 0.00 -0.08 0.00 -0.00 -0.17 -0.04 -0.16 0.00 7 6 0.00 0.00 -0.17 0.00 -0.00 -0.09 -0.06 -0.15 -0.00 8 6 0.00 0.00 -0.17 -0.00 -0.00 0.07 -0.05 -0.10 -0.00 9 1 0.00 0.00 -0.21 -0.00 -0.00 0.18 -0.08 -0.06 -0.00 10 1 -0.00 0.00 -0.20 0.00 -0.00 -0.11 -0.09 -0.15 -0.00 11 6 -0.00 -0.00 0.04 0.00 0.00 -0.07 0.07 0.09 0.00 12 8 0.00 -0.00 0.25 -0.00 0.00 0.26 -0.11 0.40 -0.00 13 1 -0.00 -0.00 -0.06 0.00 0.00 -0.28 0.37 0.08 0.00 14 1 -0.00 0.00 0.02 -0.00 -0.00 -0.26 0.02 -0.21 0.00 15 8 0.00 0.00 -0.04 -0.00 -0.00 -0.12 0.10 -0.13 -0.00 16 1 0.00 0.00 -0.01 -0.00 -0.00 -0.04 0.11 -0.08 -0.00 17 1 -0.00 -0.00 0.48 0.00 0.00 -0.10 0.09 0.39 0.00 18 1 0.24 0.06 0.39 -0.22 -0.26 -0.35 -0.15 0.27 0.00 19 1 -0.24 -0.06 0.39 0.22 0.26 -0.35 -0.15 0.27 -0.00 4 5 6 A" A" A' Frequencies -- 183.7573 212.2343 228.0088 Red. masses -- 2.1502 3.5919 4.0539 Frc consts -- 0.0428 0.0953 0.1242 IR Inten -- 1.9207 2.8348 3.5890 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 -0.00 0.00 0.01 0.11 -0.28 0.00 2 8 -0.00 -0.00 0.13 0.00 -0.00 0.01 -0.04 0.00 0.00 3 6 -0.00 0.00 -0.03 -0.00 -0.00 0.06 0.01 0.10 0.00 4 6 -0.00 0.00 -0.03 -0.00 -0.00 0.09 0.05 0.04 0.00 5 6 0.00 0.00 0.04 0.00 0.00 0.31 -0.01 -0.06 0.00 6 6 0.00 0.00 0.08 0.00 0.00 0.13 -0.08 -0.06 0.00 7 6 0.00 0.00 -0.05 0.00 0.00 -0.06 -0.11 -0.01 -0.00 8 6 0.00 0.00 -0.14 0.00 -0.00 -0.01 -0.05 0.08 -0.00 9 1 0.00 -0.00 -0.23 0.00 -0.00 -0.11 -0.08 0.13 -0.00 10 1 0.00 0.00 -0.07 0.00 0.00 -0.26 -0.17 -0.02 -0.00 11 6 -0.00 -0.00 0.17 0.00 -0.00 -0.18 -0.07 0.00 0.00 12 8 0.00 -0.00 -0.11 0.00 -0.00 0.02 -0.13 0.12 -0.00 13 1 -0.00 -0.00 0.50 -0.00 -0.00 -0.68 0.03 0.00 0.00 14 1 -0.00 0.00 0.08 -0.00 0.00 0.38 0.04 -0.13 0.00 15 8 -0.00 0.00 -0.07 -0.00 -0.00 -0.23 0.25 0.07 -0.00 16 1 -0.00 -0.00 -0.06 -0.00 -0.00 -0.27 0.29 0.24 -0.00 17 1 -0.00 -0.00 0.42 0.00 0.00 0.10 -0.07 -0.47 -0.00 18 1 0.12 -0.37 -0.24 0.04 -0.07 -0.04 0.26 -0.30 -0.00 19 1 -0.12 0.37 -0.24 -0.04 0.07 -0.04 0.26 -0.30 0.00 7 8 9 A" A' A" Frequencies -- 240.1423 328.2562 380.9576 Red. masses -- 1.3288 5.5170 4.1790 Frc consts -- 0.0451 0.3503 0.3573 IR Inten -- 0.2665 3.4152 4.9012 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.01 -0.32 0.02 -0.00 0.00 -0.00 -0.01 2 8 -0.00 -0.00 -0.08 -0.23 -0.06 0.00 0.00 -0.00 -0.16 3 6 0.00 0.00 -0.02 -0.14 0.03 0.00 0.00 -0.00 0.23 4 6 0.00 0.00 -0.00 -0.07 -0.03 0.00 0.00 0.00 0.18 5 6 -0.00 -0.00 -0.03 -0.05 -0.03 0.00 0.00 0.00 0.04 6 6 -0.00 -0.00 -0.01 0.09 -0.00 -0.00 -0.00 0.00 -0.23 7 6 -0.00 -0.00 0.08 0.05 0.03 -0.00 0.00 -0.00 -0.23 8 6 -0.00 0.00 0.06 0.02 0.03 0.00 0.00 -0.00 0.20 9 1 -0.00 0.00 0.07 0.06 -0.03 0.00 0.00 0.00 0.22 10 1 -0.00 -0.00 0.13 0.00 0.03 -0.00 0.00 -0.00 -0.42 11 6 -0.00 -0.00 -0.07 0.15 0.02 0.00 -0.00 -0.00 0.12 12 8 -0.00 0.00 0.03 0.19 -0.04 -0.00 -0.00 0.00 -0.02 13 1 0.00 -0.00 -0.22 0.13 0.02 0.00 -0.00 -0.00 0.64 14 1 0.00 -0.00 -0.06 -0.12 0.07 0.00 0.00 -0.00 0.04 15 8 0.00 0.00 0.04 0.29 0.02 -0.00 -0.00 0.00 -0.07 16 1 0.00 0.00 0.02 0.36 0.32 0.00 -0.00 0.00 -0.01 17 1 -0.00 -0.00 0.57 -0.24 0.11 -0.00 0.00 0.00 0.18 18 1 0.27 -0.39 -0.25 -0.39 0.03 0.00 0.14 -0.07 -0.05 19 1 -0.27 0.39 -0.25 -0.39 0.03 -0.00 -0.14 0.07 -0.05 10 11 12 A" A' A" Frequencies -- 416.1613 441.1670 462.5036 Red. masses -- 1.0893 5.3201 2.9409 Frc consts -- 0.1112 0.6101 0.3706 IR Inten -- 102.7786 13.6657 0.0084 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 0.11 -0.06 -0.00 -0.00 0.00 -0.00 2 8 0.00 -0.00 0.00 -0.07 0.25 -0.00 0.00 -0.00 -0.05 3 6 0.00 -0.00 -0.04 -0.11 0.12 0.00 0.00 -0.00 0.20 4 6 0.00 0.00 -0.02 -0.05 -0.06 0.00 0.00 -0.00 0.23 5 6 0.00 0.00 0.03 -0.05 -0.14 -0.00 0.00 0.00 -0.17 6 6 -0.00 0.00 -0.01 0.05 -0.14 -0.00 -0.00 0.00 0.09 7 6 0.00 -0.00 0.00 -0.11 0.00 0.00 0.00 0.00 0.08 8 6 0.00 -0.00 0.02 -0.11 0.12 0.00 0.00 -0.00 -0.18 9 1 0.00 -0.00 0.05 -0.09 0.10 -0.00 0.00 -0.00 -0.60 10 1 0.00 0.00 0.02 -0.32 -0.02 -0.00 0.00 0.00 0.07 11 6 -0.00 0.00 -0.00 0.24 -0.04 0.00 -0.00 0.00 -0.01 12 8 -0.00 -0.00 0.00 0.23 0.01 0.00 -0.00 -0.00 0.01 13 1 -0.00 0.00 0.01 0.34 -0.04 0.00 -0.00 0.00 -0.12 14 1 0.00 0.00 0.10 -0.06 -0.11 -0.00 0.00 0.00 -0.61 15 8 0.00 0.00 -0.06 -0.15 -0.08 -0.00 0.00 0.00 -0.07 16 1 0.00 0.00 0.99 -0.17 -0.18 0.00 0.00 0.00 0.26 17 1 0.00 0.00 -0.01 -0.13 -0.32 0.00 0.00 0.00 -0.01 18 1 -0.01 -0.01 -0.01 0.32 -0.09 -0.00 0.03 0.03 0.02 19 1 0.01 0.01 -0.01 0.32 -0.09 0.00 -0.03 -0.03 0.02 13 14 15 A' A' A" Frequencies -- 517.8369 559.9961 601.3243 Red. masses -- 5.4233 6.4001 3.8914 Frc consts -- 0.8568 1.1825 0.8290 IR Inten -- 10.2814 11.2460 2.6986 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 -0.01 -0.00 -0.18 -0.06 -0.00 0.00 -0.00 -0.01 2 8 -0.02 -0.14 0.00 -0.12 0.02 0.00 -0.00 0.00 -0.05 3 6 0.13 0.11 -0.00 0.01 0.09 -0.00 -0.00 0.00 0.14 4 6 0.10 0.21 0.00 0.21 -0.12 -0.00 -0.00 -0.00 -0.22 5 6 0.03 -0.11 -0.00 0.33 0.02 -0.00 -0.00 -0.00 -0.12 6 6 -0.00 -0.21 0.00 0.13 0.02 -0.00 0.00 -0.00 0.34 7 6 -0.03 -0.16 -0.00 0.03 0.23 0.00 0.00 0.00 -0.20 8 6 0.11 0.12 -0.00 0.02 0.19 0.00 0.00 0.00 0.13 9 1 -0.02 0.30 -0.00 0.07 0.13 -0.00 0.00 -0.00 -0.04 10 1 -0.22 -0.18 -0.00 -0.05 0.23 -0.00 0.00 0.00 -0.74 11 6 0.09 -0.13 -0.00 -0.03 -0.15 0.00 -0.00 -0.00 0.04 12 8 -0.01 0.04 -0.00 -0.17 0.07 0.00 -0.00 0.00 -0.02 13 1 0.25 -0.14 -0.00 0.06 -0.15 0.00 -0.00 -0.00 -0.32 14 1 0.19 -0.34 -0.00 0.32 0.04 -0.00 -0.00 0.00 -0.23 15 8 -0.16 0.26 0.00 -0.07 -0.23 -0.00 -0.00 -0.00 0.06 16 1 -0.23 -0.03 0.00 -0.13 -0.48 0.00 0.00 0.00 0.19 17 1 0.02 0.16 -0.00 -0.17 -0.05 0.00 -0.00 -0.00 0.02 18 1 -0.28 0.02 0.01 -0.17 -0.05 0.00 0.03 0.00 -0.01 19 1 -0.28 0.02 -0.01 -0.17 -0.05 -0.00 -0.03 -0.00 -0.01 16 17 18 A' A" A' Frequencies -- 646.4362 727.6988 764.4439 Red. masses -- 5.8967 4.0385 5.2212 Frc consts -- 1.4518 1.2600 1.7977 IR Inten -- 21.6822 0.0005 27.2676 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 -0.00 -0.00 0.00 -0.01 -0.10 -0.03 -0.00 2 8 -0.10 0.22 0.00 -0.00 -0.00 -0.04 -0.05 0.08 0.00 3 6 -0.09 0.03 -0.00 -0.00 -0.00 0.33 0.10 0.11 -0.00 4 6 -0.14 0.01 -0.00 0.00 0.00 -0.31 0.08 -0.01 -0.00 5 6 -0.14 -0.06 0.00 0.00 0.00 0.09 -0.01 -0.08 0.00 6 6 0.13 -0.05 -0.00 0.00 -0.00 -0.15 -0.14 0.02 -0.00 7 6 0.30 -0.10 0.00 -0.00 0.00 0.16 0.03 -0.22 0.00 8 6 0.31 -0.02 -0.00 -0.00 -0.00 -0.10 0.21 0.12 0.00 9 1 0.43 -0.19 -0.00 -0.00 -0.00 -0.65 0.09 0.29 -0.00 10 1 0.31 -0.10 0.00 0.00 0.00 0.01 -0.00 -0.22 -0.00 11 6 -0.05 -0.17 -0.00 0.00 -0.00 -0.03 -0.16 0.34 -0.00 12 8 -0.20 0.03 0.00 0.00 0.00 0.01 0.08 -0.08 0.00 13 1 0.01 -0.18 0.00 0.00 -0.00 0.11 -0.40 0.34 0.00 14 1 -0.23 0.07 0.00 0.00 -0.00 0.54 0.14 -0.30 0.00 15 8 -0.01 0.03 -0.00 -0.00 0.00 0.04 -0.01 -0.16 -0.00 16 1 0.02 0.14 -0.00 -0.00 0.00 0.06 -0.04 -0.28 0.00 17 1 -0.19 -0.20 0.00 -0.00 0.00 -0.01 -0.13 -0.07 -0.00 18 1 0.20 -0.01 -0.01 0.02 0.01 0.00 -0.05 -0.03 0.00 19 1 0.20 -0.01 0.01 -0.02 -0.01 0.00 -0.05 -0.03 -0.00 19 20 21 A' A" A" Frequencies -- 774.0517 806.2051 912.1079 Red. masses -- 5.1096 1.4411 1.3517 Frc consts -- 1.8038 0.5519 0.6626 IR Inten -- 20.8089 39.3923 12.2574 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.03 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 2 8 0.11 -0.22 -0.00 -0.00 -0.00 -0.02 0.00 0.00 0.00 3 6 0.02 0.10 0.00 0.00 0.00 0.11 -0.00 -0.00 -0.00 4 6 -0.15 -0.05 -0.00 0.00 0.00 -0.03 -0.00 -0.00 0.06 5 6 -0.25 -0.09 0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.14 6 6 0.03 -0.02 -0.00 -0.00 -0.00 0.04 0.00 0.00 0.03 7 6 -0.01 0.16 0.00 0.00 -0.00 -0.09 -0.00 0.00 -0.06 8 6 0.14 0.30 -0.00 0.00 0.00 -0.12 -0.00 -0.00 0.05 9 1 0.10 0.37 -0.00 0.00 0.00 0.73 -0.00 -0.00 -0.31 10 1 -0.29 0.14 -0.00 -0.00 -0.00 0.63 -0.00 0.00 0.37 11 6 0.01 -0.03 -0.00 -0.00 0.00 0.02 0.00 -0.00 0.04 12 8 -0.02 0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.01 13 1 0.00 -0.03 0.00 -0.00 0.00 -0.13 0.00 -0.00 -0.23 14 1 -0.41 0.12 0.00 0.00 -0.00 -0.00 0.00 0.00 0.83 15 8 0.01 -0.15 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 16 1 0.06 0.03 -0.00 -0.00 -0.00 0.03 -0.00 0.00 -0.03 17 1 0.34 0.27 -0.00 -0.00 0.00 0.03 0.00 -0.00 -0.01 18 1 -0.10 0.06 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 19 1 -0.10 0.06 -0.00 -0.01 0.01 -0.01 -0.00 -0.00 0.00 22 23 24 A" A' A" Frequencies -- 929.7747 988.5634 1022.5642 Red. masses -- 1.3609 3.0117 1.8116 Frc consts -- 0.6932 1.7341 1.1161 IR Inten -- 3.6544 14.6576 1.5235 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 -0.02 -0.02 -0.00 0.00 0.00 -0.00 2 8 0.00 0.00 0.01 0.00 0.02 0.00 -0.00 -0.00 -0.00 3 6 0.00 -0.00 -0.02 0.07 0.02 0.00 -0.00 0.00 0.01 4 6 -0.00 -0.00 -0.04 -0.04 0.04 0.00 -0.00 0.00 0.00 5 6 -0.00 0.00 0.09 0.01 0.26 -0.00 0.00 0.00 -0.03 6 6 0.00 0.00 -0.01 -0.04 0.05 -0.00 -0.00 0.00 0.11 7 6 -0.00 0.00 -0.11 -0.05 -0.23 0.00 -0.00 -0.00 -0.04 8 6 -0.00 -0.00 0.10 0.00 0.04 -0.00 0.00 0.00 0.00 9 1 -0.00 -0.00 -0.55 -0.27 0.42 0.00 -0.00 0.00 -0.03 10 1 -0.00 0.00 0.66 -0.08 -0.24 -0.00 0.00 -0.00 0.18 11 6 0.00 -0.00 0.01 0.08 -0.13 0.00 0.00 -0.00 -0.23 12 8 -0.00 0.00 -0.00 -0.01 0.02 -0.00 -0.00 0.00 0.06 13 1 0.00 -0.00 -0.04 0.21 -0.13 -0.00 0.00 -0.00 0.93 14 1 -0.00 0.00 -0.47 -0.23 0.62 0.00 -0.00 0.00 0.18 15 8 0.00 0.00 0.01 0.02 -0.12 0.00 0.00 -0.00 -0.00 16 1 0.00 0.00 0.01 0.07 0.07 0.00 0.00 0.00 -0.00 17 1 0.00 -0.00 -0.01 -0.01 -0.01 0.00 0.00 -0.00 -0.00 18 1 0.01 0.00 0.00 -0.04 -0.01 0.00 0.00 0.00 0.00 19 1 -0.01 -0.00 0.00 -0.04 -0.01 -0.00 -0.00 -0.00 0.00 25 26 27 A' A' A' Frequencies -- 1048.2217 1145.8941 1168.7160 Red. masses -- 7.2976 1.7933 1.8803 Frc consts -- 4.7243 1.3873 1.5132 IR Inten -- 62.3125 155.3055 22.6291 Atom AN X Y Z X Y Z X Y Z 1 6 -0.38 -0.22 -0.00 0.05 0.03 0.00 0.03 -0.02 -0.00 2 8 0.33 0.22 0.00 -0.08 -0.02 -0.00 -0.01 -0.00 0.00 3 6 0.26 -0.05 0.00 0.06 0.03 -0.00 -0.02 0.04 0.00 4 6 0.02 0.04 -0.00 0.03 0.09 0.00 0.05 -0.06 -0.00 5 6 -0.24 -0.07 -0.00 -0.09 -0.03 0.00 -0.01 -0.07 -0.00 6 6 0.00 0.02 0.00 -0.10 0.06 0.00 0.16 -0.05 -0.00 7 6 -0.01 0.15 0.00 0.07 0.03 -0.00 0.08 -0.05 0.00 8 6 -0.05 -0.07 -0.00 -0.06 -0.02 0.00 -0.13 0.02 -0.00 9 1 -0.09 0.00 0.00 -0.23 0.22 -0.00 -0.41 0.40 0.00 10 1 0.17 0.17 -0.00 0.76 0.09 0.00 0.39 -0.04 -0.00 11 6 0.03 -0.05 -0.00 0.05 -0.07 -0.00 -0.05 0.07 0.00 12 8 -0.00 0.01 0.00 0.00 0.01 -0.00 -0.02 -0.01 -0.00 13 1 0.04 -0.05 0.00 0.14 -0.07 0.00 -0.21 0.07 -0.00 14 1 -0.37 0.10 0.00 0.17 -0.40 -0.00 -0.36 0.42 0.00 15 8 0.01 -0.01 -0.00 0.01 -0.07 0.00 -0.00 0.06 -0.00 16 1 -0.03 -0.19 0.00 -0.01 -0.16 -0.00 -0.07 -0.21 0.00 17 1 -0.28 -0.13 0.00 -0.01 -0.02 -0.00 0.13 0.08 0.00 18 1 -0.21 -0.15 0.03 0.01 0.01 -0.01 -0.08 0.02 0.02 19 1 -0.21 -0.15 -0.03 0.01 0.01 0.01 -0.08 0.02 -0.02 28 29 30 A" A' A' Frequencies -- 1171.8106 1197.1166 1228.9647 Red. masses -- 1.2676 1.4676 1.4577 Frc consts -- 1.0255 1.2392 1.2972 IR Inten -- 0.7018 12.9411 40.3274 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.14 0.03 -0.13 0.00 -0.07 0.05 -0.00 2 8 -0.00 0.00 0.06 0.04 0.06 -0.00 0.08 -0.03 0.00 3 6 -0.00 0.00 0.00 -0.06 0.04 -0.00 -0.04 -0.05 -0.00 4 6 -0.00 0.00 -0.00 -0.07 -0.03 0.00 -0.08 -0.06 -0.00 5 6 0.00 0.00 -0.00 0.06 0.00 0.00 0.06 -0.00 -0.00 6 6 -0.00 0.00 -0.00 -0.01 0.02 0.00 0.03 0.00 0.00 7 6 -0.00 0.00 0.00 0.02 -0.03 -0.00 0.03 -0.01 0.00 8 6 0.00 -0.00 -0.00 -0.01 0.01 -0.00 -0.01 0.06 0.00 9 1 0.00 -0.00 0.01 -0.03 0.03 -0.00 -0.27 0.44 0.00 10 1 0.00 0.00 -0.00 0.18 -0.01 -0.00 0.15 -0.00 0.00 11 6 0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.01 0.01 0.00 12 8 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 13 1 0.00 -0.00 -0.00 0.02 -0.01 0.00 -0.03 0.01 0.00 14 1 0.00 -0.00 0.01 0.24 -0.25 -0.00 0.24 -0.26 0.00 15 8 -0.00 -0.00 -0.00 -0.03 -0.01 0.00 -0.03 0.01 -0.00 16 1 0.00 0.00 0.01 0.08 0.40 -0.00 0.09 0.47 0.00 17 1 0.00 0.00 0.29 0.49 0.36 -0.00 -0.35 -0.25 0.00 18 1 0.52 0.38 0.17 -0.36 0.05 0.08 0.24 -0.06 -0.05 19 1 -0.52 -0.38 0.17 -0.36 0.05 -0.08 0.24 -0.06 0.05 31 32 33 A' A' A' Frequencies -- 1265.2814 1295.4554 1317.4483 Red. masses -- 3.0010 4.2319 1.4774 Frc consts -- 2.8307 4.1844 1.5109 IR Inten -- 121.0271 363.3033 111.4754 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.02 0.00 -0.06 -0.00 -0.00 -0.02 0.03 -0.00 2 8 -0.13 0.03 -0.00 0.10 -0.06 0.00 0.01 -0.03 0.00 3 6 0.25 -0.01 0.00 -0.16 0.12 -0.00 0.04 0.13 -0.00 4 6 -0.08 0.10 0.00 0.05 0.28 -0.00 0.00 0.03 -0.00 5 6 -0.00 -0.07 -0.00 -0.08 0.10 0.00 0.06 -0.05 -0.00 6 6 0.19 0.04 0.00 0.19 -0.08 -0.00 -0.02 -0.06 0.00 7 6 -0.06 0.04 -0.00 0.12 -0.08 -0.00 -0.06 0.00 0.00 8 6 -0.01 -0.14 -0.00 -0.18 0.01 0.00 -0.01 -0.02 0.00 9 1 -0.26 0.22 0.00 0.11 -0.44 -0.00 0.24 -0.38 -0.00 10 1 -0.49 0.00 -0.00 -0.30 -0.14 0.00 0.49 0.05 0.00 11 6 -0.01 0.01 -0.00 -0.03 0.02 0.00 -0.02 0.02 0.00 12 8 -0.02 0.01 -0.00 -0.02 0.01 0.00 0.00 -0.01 0.00 13 1 -0.30 0.02 0.00 -0.30 0.03 -0.00 0.11 0.02 0.00 14 1 0.05 -0.14 0.00 0.28 -0.40 0.00 -0.23 0.37 0.00 15 8 -0.03 -0.08 0.00 0.01 -0.15 0.00 -0.04 -0.05 -0.00 16 1 0.13 0.54 -0.00 0.04 -0.06 0.00 0.11 0.53 0.00 17 1 -0.05 -0.08 -0.00 0.01 0.06 0.00 -0.09 -0.04 0.00 18 1 -0.15 0.02 -0.01 0.18 -0.03 -0.00 0.08 -0.03 -0.03 19 1 -0.15 0.02 0.01 0.18 -0.03 0.00 0.08 -0.03 0.03 34 35 36 A' A' A' Frequencies -- 1378.9158 1429.0070 1476.2827 Red. masses -- 3.6785 1.3949 1.3127 Frc consts -- 4.1209 1.6783 1.6856 IR Inten -- 33.3136 6.1953 51.0564 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 -0.00 -0.01 -0.00 -0.00 -0.08 -0.05 -0.00 2 8 0.05 -0.06 0.00 0.01 -0.01 0.00 -0.03 0.00 0.00 3 6 -0.01 0.25 -0.00 0.00 0.07 -0.00 -0.01 -0.03 -0.00 4 6 -0.11 -0.10 -0.00 -0.06 0.01 0.00 -0.02 0.05 0.00 5 6 0.04 -0.10 0.00 0.01 -0.02 0.00 0.03 -0.00 0.00 6 6 0.07 0.26 0.00 0.07 0.05 -0.00 -0.01 -0.05 -0.00 7 6 -0.14 -0.11 0.00 -0.01 -0.01 0.00 -0.04 0.05 0.00 8 6 0.03 -0.09 0.00 0.00 -0.05 0.00 0.06 -0.05 0.00 9 1 0.06 -0.15 -0.00 -0.08 0.06 -0.00 -0.12 0.21 -0.00 10 1 0.11 -0.09 0.00 -0.09 -0.01 0.00 0.04 0.06 0.00 11 6 0.07 -0.10 0.00 -0.05 0.07 -0.00 -0.01 -0.00 -0.00 12 8 0.00 0.05 0.00 -0.05 -0.07 0.00 0.01 0.01 0.00 13 1 -0.60 -0.10 0.00 0.94 0.07 -0.00 -0.10 -0.00 -0.00 14 1 0.07 -0.15 -0.00 0.05 -0.07 0.00 -0.03 0.08 -0.00 15 8 0.02 0.05 -0.00 0.01 0.00 0.00 0.00 -0.02 0.00 16 1 -0.12 -0.47 0.00 -0.04 -0.19 0.00 0.00 -0.01 0.00 17 1 -0.01 0.05 0.00 0.02 0.03 0.00 0.36 0.40 0.00 18 1 0.19 -0.03 -0.01 0.07 0.01 0.01 0.47 0.20 0.21 19 1 0.19 -0.03 0.01 0.07 0.01 -0.01 0.47 0.20 -0.21 37 38 39 A' A" A' Frequencies -- 1492.7191 1493.4532 1505.6924 Red. masses -- 2.2012 1.0454 1.1348 Frc consts -- 2.8898 1.3738 1.5158 IR Inten -- 102.6018 10.2987 4.8989 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 -0.00 0.00 -0.00 -0.06 0.02 -0.05 -0.00 2 8 -0.05 -0.01 -0.00 0.00 0.00 -0.01 0.01 -0.02 -0.00 3 6 0.06 0.02 -0.00 -0.00 -0.00 -0.00 0.00 0.02 -0.00 4 6 0.15 -0.12 0.00 -0.00 0.00 0.00 0.04 -0.03 0.00 5 6 -0.08 -0.04 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 6 6 -0.06 0.13 -0.00 0.00 -0.00 -0.00 -0.01 0.04 -0.00 7 6 0.14 -0.04 0.00 -0.00 0.00 0.00 0.03 -0.02 -0.00 8 6 -0.09 0.03 0.00 0.00 -0.00 0.00 -0.03 0.01 0.00 9 1 0.02 -0.14 -0.00 -0.00 0.00 -0.02 0.03 -0.07 -0.00 10 1 -0.41 -0.10 0.00 0.00 0.00 0.00 -0.10 -0.03 -0.00 11 6 0.03 -0.02 -0.00 -0.00 0.00 -0.00 0.01 -0.01 -0.00 12 8 -0.02 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 13 1 0.14 -0.02 0.00 -0.00 0.00 0.00 0.04 -0.01 -0.00 14 1 -0.10 -0.03 -0.00 0.00 0.00 -0.00 -0.03 -0.01 -0.00 15 8 -0.04 0.02 -0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 16 1 0.08 0.45 0.00 -0.00 -0.00 0.00 0.02 0.13 0.00 17 1 0.28 0.35 0.00 -0.00 -0.00 0.72 -0.23 -0.28 0.00 18 1 0.29 -0.18 -0.10 -0.44 0.20 0.07 -0.03 0.52 0.37 19 1 0.29 -0.18 0.10 0.44 -0.20 0.07 -0.03 0.52 -0.37 40 41 42 A' A' A' Frequencies -- 1538.7543 1617.6518 1648.9055 Red. masses -- 2.9250 6.9301 5.8243 Frc consts -- 4.0805 10.6847 9.3301 IR Inten -- 141.4793 47.3263 108.6915 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.00 -0.00 0.02 0.00 0.02 0.01 0.00 2 8 -0.07 0.01 0.00 -0.00 -0.04 -0.00 -0.00 0.00 -0.00 3 6 0.20 -0.07 0.00 0.10 0.37 0.00 -0.15 0.02 -0.00 4 6 -0.10 -0.13 -0.00 -0.07 -0.25 -0.00 0.36 -0.11 -0.00 5 6 -0.06 0.14 0.00 -0.06 0.26 -0.00 -0.26 0.16 -0.00 6 6 0.12 -0.08 0.00 -0.14 -0.30 0.00 0.20 0.01 0.00 7 6 -0.07 -0.06 -0.00 0.19 0.15 0.00 -0.29 -0.00 0.00 8 6 -0.09 0.17 0.00 0.01 -0.26 0.00 0.19 -0.11 -0.00 9 1 0.36 -0.45 0.00 -0.34 0.19 0.00 -0.05 0.25 -0.00 10 1 0.40 -0.03 -0.00 -0.34 0.10 0.00 0.38 0.06 0.00 11 6 -0.02 0.03 -0.00 -0.06 -0.01 0.00 -0.06 -0.02 -0.00 12 8 -0.01 -0.01 0.00 0.06 0.03 -0.00 0.02 0.01 0.00 13 1 -0.00 0.03 0.00 -0.17 -0.01 0.00 0.14 -0.01 0.00 14 1 0.28 -0.33 0.00 0.27 -0.21 -0.00 0.08 -0.37 0.00 15 8 0.02 0.04 0.00 0.01 0.04 -0.00 -0.05 0.00 -0.00 16 1 -0.03 -0.15 0.00 -0.03 -0.13 -0.00 0.08 0.42 -0.00 17 1 0.11 0.14 -0.00 -0.09 -0.08 -0.00 -0.01 -0.03 0.00 18 1 0.18 0.09 0.08 -0.02 0.00 -0.01 -0.05 -0.02 -0.03 19 1 0.18 0.09 -0.08 -0.02 0.00 0.01 -0.05 -0.02 0.03 43 44 45 A' A' A' Frequencies -- 1754.8057 2878.2712 3020.0119 Red. masses -- 9.9320 1.0825 1.0330 Frc consts -- 18.0197 5.2835 5.5512 IR Inten -- 334.3143 117.3868 47.6800 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.02 0.04 0.00 2 8 0.01 -0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 3 6 -0.03 0.04 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 4 6 0.03 -0.02 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 5 6 -0.02 0.07 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 6 6 -0.04 -0.09 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 7 6 -0.05 0.03 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 8 6 0.04 -0.05 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 9 1 -0.04 0.06 0.00 0.00 -0.00 -0.00 0.02 0.01 -0.00 10 1 0.04 0.04 -0.00 0.01 -0.01 -0.00 0.00 -0.00 0.00 11 6 0.63 0.31 0.00 0.01 -0.08 0.00 -0.00 0.00 0.00 12 8 -0.41 -0.22 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 13 1 -0.44 0.23 0.00 -0.00 1.00 -0.00 0.00 -0.00 0.00 14 1 0.07 -0.04 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 15 8 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 16 1 0.01 0.02 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 17 1 -0.01 -0.01 -0.00 -0.00 0.00 0.00 -0.24 0.23 0.00 18 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.04 -0.37 0.55 19 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.04 -0.37 -0.55 46 47 48 A" A' A' Frequencies -- 3083.2759 3140.7623 3168.1718 Red. masses -- 1.1071 1.1012 1.0889 Frc consts -- 6.2010 6.4003 6.4395 IR Inten -- 24.5909 14.1797 4.5398 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.10 -0.05 0.07 -0.00 -0.00 0.00 -0.00 2 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 3 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 5 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 6 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 7 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.08 -0.00 8 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.01 0.00 9 1 0.00 0.00 0.00 0.03 0.02 0.00 -0.16 -0.12 0.00 10 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.09 0.97 0.00 11 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 12 8 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 13 1 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 -0.00 14 1 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 15 8 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 16 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 17 1 -0.00 0.00 -0.02 0.68 -0.66 -0.00 0.01 -0.01 -0.00 18 1 -0.04 -0.41 0.57 -0.02 -0.11 0.19 -0.00 -0.00 0.01 19 1 0.04 0.41 0.57 -0.02 -0.11 -0.19 -0.00 -0.00 -0.01 49 50 51 A' A' A' Frequencies -- 3197.9196 3203.1692 3778.2169 Red. masses -- 1.0908 1.0915 1.0651 Frc consts -- 6.5722 6.5985 8.9577 IR Inten -- 2.5439 7.2015 103.0521 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 2 8 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 3 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 4 6 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 5 6 -0.07 -0.05 0.00 0.01 0.01 -0.00 0.00 -0.00 -0.00 6 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 7 6 0.00 -0.00 -0.00 0.00 -0.02 -0.00 0.00 -0.00 -0.00 8 6 -0.01 -0.01 0.00 -0.07 -0.05 0.00 -0.00 0.00 0.00 9 1 0.09 0.06 -0.00 0.79 0.56 -0.00 -0.00 -0.00 -0.00 10 1 -0.00 0.04 0.00 -0.02 0.20 0.00 -0.00 0.00 0.00 11 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 12 8 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 13 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 14 1 0.81 0.57 -0.00 -0.09 -0.07 0.00 -0.00 -0.00 -0.00 15 8 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.06 0.02 0.00 16 1 0.00 0.00 0.00 0.00 -0.00 0.00 0.96 -0.26 0.00 17 1 -0.00 0.00 0.00 -0.01 0.02 0.00 -0.00 -0.00 0.00 18 1 -0.00 0.00 -0.00 0.00 0.01 -0.02 0.00 0.00 -0.00 19 1 -0.00 0.00 0.00 0.00 0.01 0.02 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 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 8 and mass 15.99491 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 152.04734 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 722.097398 2651.773625 3362.355754 X 0.946310 0.323259 0.000000 Y -0.323259 0.946310 0.000000 Z 0.000000 -0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11995 0.03266 0.02576 Rotational constants (GHZ): 2.49930 0.68058 0.53675 Zero-point vibrational energy 383626.4 (Joules/Mol) 91.68891 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 92.94 159.37 248.73 264.39 305.36 (Kelvin) 328.05 345.51 472.29 548.11 598.76 634.74 665.44 745.05 805.71 865.17 930.08 1047.00 1099.86 1113.69 1159.95 1312.32 1337.74 1422.32 1471.24 1508.16 1648.69 1681.52 1685.97 1722.38 1768.21 1820.46 1863.87 1895.51 1983.95 2056.02 2124.04 2147.69 2148.75 2166.36 2213.92 2327.44 2372.41 2524.77 4141.19 4345.12 4436.15 4518.86 4558.29 4601.09 4608.65 5436.01 Zero-point correction= 0.146116 (Hartree/Particle) Thermal correction to Energy= 0.156170 Thermal correction to Enthalpy= 0.157114 Thermal correction to Gibbs Free Energy= 0.110633 Sum of electronic and zero-point Energies= -535.344504 Sum of electronic and thermal Energies= -535.334449 Sum of electronic and thermal Enthalpies= -535.333505 Sum of electronic and thermal Free Energies= -535.379987 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 97.998 37.670 97.829 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.967 Rotational 0.889 2.981 30.244 Vibrational 96.221 31.708 26.618 Vibration 1 0.597 1.971 4.312 Vibration 2 0.607 1.941 3.255 Vibration 3 0.626 1.876 2.404 Vibration 4 0.631 1.862 2.290 Vibration 5 0.643 1.822 2.024 Vibration 6 0.651 1.798 1.895 Vibration 7 0.657 1.779 1.802 Vibration 8 0.711 1.619 1.269 Vibration 9 0.751 1.511 1.035 Vibration 10 0.779 1.435 0.905 Vibration 11 0.801 1.380 0.823 Vibration 12 0.820 1.333 0.759 Vibration 13 0.873 1.210 0.615 Vibration 14 0.916 1.118 0.524 Vibration 15 0.960 1.029 0.447 Q Log10(Q) Ln(Q) Total Bot 0.129572D-50 -50.887490 -117.172777 Total V=0 0.209388D+17 16.320952 37.580381 Vib (Bot) 0.193577D-64 -64.713146 -149.007525 Vib (Bot) 1 0.319515D+01 0.504491 1.161634 Vib (Bot) 2 0.184866D+01 0.266856 0.614459 Vib (Bot) 3 0.116463D+01 0.066188 0.152404 Vib (Bot) 4 0.109159D+01 0.038060 0.087636 Vib (Bot) 5 0.934992D+00 -0.029192 -0.067217 Vib (Bot) 6 0.864568D+00 -0.063201 -0.145525 Vib (Bot) 7 0.816465D+00 -0.088062 -0.202771 Vib (Bot) 8 0.569817D+00 -0.244265 -0.562440 Vib (Bot) 9 0.474290D+00 -0.323956 -0.745937 Vib (Bot) 10 0.423160D+00 -0.373495 -0.860004 Vib (Bot) 11 0.391485D+00 -0.407285 -0.937808 Vib (Bot) 12 0.366992D+00 -0.435343 -1.002415 Vib (Bot) 13 0.312325D+00 -0.505393 -1.163711 Vib (Bot) 14 0.277543D+00 -0.556670 -1.281781 Vib (Bot) 15 0.247979D+00 -0.605584 -1.394410 Vib (V=0) 0.312821D+03 2.495296 5.745632 Vib (V=0) 1 0.373404D+01 0.572179 1.317490 Vib (V=0) 2 0.241508D+01 0.382932 0.881732 Vib (V=0) 3 0.176742D+01 0.247341 0.569523 Vib (V=0) 4 0.170065D+01 0.230616 0.531013 Vib (V=0) 5 0.156029D+01 0.193205 0.444870 Vib (V=0) 6 0.149874D+01 0.175726 0.404623 Vib (V=0) 7 0.145740D+01 0.163579 0.376654 Vib (V=0) 8 0.125808D+01 0.099710 0.229590 Vib (V=0) 9 0.118917D+01 0.075243 0.173253 Vib (V=0) 10 0.115503D+01 0.062593 0.144127 Vib (V=0) 11 0.113503D+01 0.055007 0.126657 Vib (V=0) 12 0.112023D+01 0.049307 0.113533 Vib (V=0) 13 0.108953D+01 0.037240 0.085747 Vib (V=0) 14 0.107187D+01 0.030140 0.069400 Vib (V=0) 15 0.105812D+01 0.024533 0.056490 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.736923D+08 7.867422 18.115409 Rotational 0.908309D+06 5.958234 13.719340 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015959 0.000000000 -0.000007481 2 8 -0.000094556 -0.000000000 -0.000088072 3 6 0.000157681 0.000000000 -0.000111766 4 6 -0.000010541 -0.000000000 0.000134794 5 6 -0.000059254 -0.000000000 0.000043617 6 6 -0.000047905 0.000000000 -0.000098933 7 6 0.000056168 -0.000000000 0.000122133 8 6 -0.000110216 -0.000000000 -0.000072866 9 1 0.000025132 0.000000000 0.000020524 10 1 -0.000016509 -0.000000000 -0.000006626 11 6 0.000068681 0.000000000 -0.000059778 12 8 -0.000018423 -0.000000000 0.000020004 13 1 -0.000052782 -0.000000000 0.000039528 14 1 0.000045361 0.000000000 -0.000004267 15 8 0.000028470 0.000000000 0.000014639 16 1 0.000004987 0.000000000 -0.000001914 17 1 0.000014370 -0.000000000 0.000043114 18 1 -0.000003312 -0.000000873 0.000006675 19 1 -0.000003312 0.000000873 0.000006675 ------------------------------------------------------------------- Cartesian Forces: Max 0.000157681 RMS 0.000050562 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000160464 RMS 0.000030403 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 --- 0.00338 0.00686 0.00822 0.01222 0.01505 Eigenvalues --- 0.01653 0.01863 0.02021 0.02121 0.02458 Eigenvalues --- 0.02747 0.02813 0.03160 0.07552 0.08594 Eigenvalues --- 0.08645 0.10556 0.11303 0.12171 0.12932 Eigenvalues --- 0.13935 0.17345 0.17650 0.18284 0.18400 Eigenvalues --- 0.18548 0.19089 0.19279 0.21732 0.22409 Eigenvalues --- 0.22713 0.28427 0.29726 0.30749 0.32896 Eigenvalues --- 0.32904 0.33222 0.34343 0.35488 0.35730 Eigenvalues --- 0.36175 0.36868 0.38910 0.40367 0.44113 Eigenvalues --- 0.45509 0.46600 0.49135 0.51887 0.52507 Eigenvalues --- 0.82339 Angle between quadratic step and forces= 29.57 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00025201 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.71D-11 for atom 19. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69304 -0.00005 0.00000 -0.00011 -0.00011 2.69293 R2 2.05472 -0.00002 0.00000 -0.00006 -0.00006 2.05466 R3 2.06525 -0.00000 0.00000 -0.00001 -0.00001 2.06523 R4 2.06525 -0.00000 0.00000 -0.00001 -0.00001 2.06523 R5 2.57707 0.00008 0.00000 0.00022 0.00022 2.57730 R6 2.66817 0.00016 0.00000 0.00047 0.00047 2.66863 R7 2.62516 -0.00005 0.00000 -0.00023 -0.00023 2.62493 R8 2.60385 -0.00004 0.00000 -0.00014 -0.00014 2.60372 R9 2.57041 -0.00002 0.00000 -0.00009 -0.00009 2.57031 R10 2.64834 -0.00002 0.00000 0.00006 0.00006 2.64840 R11 2.04578 -0.00001 0.00000 -0.00003 -0.00003 2.04575 R12 2.63147 -0.00007 0.00000 -0.00029 -0.00029 2.63118 R13 2.78388 -0.00000 0.00000 0.00005 0.00005 2.78392 R14 2.63066 0.00004 0.00000 0.00023 0.00023 2.63089 R15 2.04863 -0.00001 0.00000 -0.00003 -0.00003 2.04860 R16 2.04290 -0.00002 0.00000 -0.00006 -0.00006 2.04284 R17 2.28890 0.00002 0.00000 0.00004 0.00004 2.28895 R18 2.09890 -0.00007 0.00000 -0.00024 -0.00024 2.09866 R19 1.82796 -0.00000 0.00000 0.00000 0.00000 1.82796 A1 1.84896 -0.00006 0.00000 -0.00031 -0.00031 1.84865 A2 1.93563 0.00000 0.00000 0.00003 0.00003 1.93565 A3 1.93563 0.00000 0.00000 0.00003 0.00003 1.93565 A4 1.91267 0.00002 0.00000 0.00008 0.00008 1.91276 A5 1.91267 0.00002 0.00000 0.00008 0.00008 1.91276 A6 1.91709 0.00001 0.00000 0.00009 0.00009 1.91718 A7 2.07154 0.00001 0.00000 -0.00001 -0.00001 2.07152 A8 1.98812 -0.00000 0.00000 -0.00016 -0.00016 1.98796 A9 2.19400 -0.00000 0.00000 -0.00000 -0.00000 2.19400 A10 2.10106 0.00001 0.00000 0.00016 0.00016 2.10122 A11 2.09114 -0.00001 0.00000 -0.00007 -0.00007 2.09107 A12 2.09489 0.00004 0.00000 0.00003 0.00003 2.09492 A13 2.09715 -0.00002 0.00000 0.00004 0.00004 2.09719 A14 2.09359 -0.00003 0.00000 -0.00017 -0.00017 2.09342 A15 2.09613 0.00006 0.00000 0.00056 0.00056 2.09669 A16 2.09347 -0.00003 0.00000 -0.00039 -0.00039 2.09308 A17 2.09450 0.00006 0.00000 0.00026 0.00026 2.09475 A18 2.10538 -0.00006 0.00000 -0.00032 -0.00032 2.10505 A19 2.08331 0.00000 0.00000 0.00007 0.00007 2.08338 A20 2.10284 0.00002 0.00000 0.00002 0.00002 2.10286 A21 2.09064 0.00001 0.00000 0.00014 0.00014 2.09078 A22 2.08971 -0.00002 0.00000 -0.00015 -0.00015 2.08955 A23 2.08324 -0.00004 0.00000 -0.00019 -0.00019 2.08305 A24 2.10519 0.00004 0.00000 0.00034 0.00034 2.10553 A25 2.09475 -0.00001 0.00000 -0.00014 -0.00014 2.09461 A26 2.18600 -0.00003 0.00000 -0.00019 -0.00019 2.18582 A27 1.99614 0.00002 0.00000 0.00016 0.00016 1.99630 A28 2.10104 0.00001 0.00000 0.00003 0.00003 2.10107 A29 1.89037 -0.00001 0.00000 -0.00002 -0.00002 1.89035 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.06753 -0.00001 0.00000 -0.00007 -0.00007 -1.06761 D3 1.06753 0.00001 0.00000 0.00007 0.00007 1.06761 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D7 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D8 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D14 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D19 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D25 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D26 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D27 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D28 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D29 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D32 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D33 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D34 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D35 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000160 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.001167 0.001800 YES RMS Displacement 0.000252 0.001200 YES Predicted change in Energy=-1.572651D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4251 -DE/DX = 0.0 ! ! R2 R(1,17) 1.0873 -DE/DX = 0.0 ! ! R3 R(1,18) 1.0929 -DE/DX = 0.0 ! ! R4 R(1,19) 1.0929 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3637 -DE/DX = 0.0001 ! ! R6 R(3,4) 1.4119 -DE/DX = 0.0002 ! ! R7 R(3,8) 1.3892 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3779 -DE/DX = 0.0 ! ! R9 R(4,15) 1.3602 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4014 -DE/DX = 0.0 ! ! R11 R(5,14) 1.0826 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3925 -DE/DX = -0.0001 ! ! R13 R(6,11) 1.4732 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3921 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0841 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0811 -DE/DX = 0.0 ! ! R17 R(11,12) 1.2112 -DE/DX = 0.0 ! ! R18 R(11,13) 1.1107 -DE/DX = -0.0001 ! ! R19 R(15,16) 0.9673 -DE/DX = 0.0 ! ! A1 A(2,1,17) 105.9375 -DE/DX = -0.0001 ! ! A2 A(2,1,18) 110.9033 -DE/DX = 0.0 ! ! A3 A(2,1,19) 110.9033 -DE/DX = 0.0 ! ! A4 A(17,1,18) 109.5882 -DE/DX = 0.0 ! ! A5 A(17,1,19) 109.5882 -DE/DX = 0.0 ! ! A6 A(18,1,19) 109.8413 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.6903 -DE/DX = 0.0 ! ! A8 A(2,3,4) 113.911 -DE/DX = 0.0 ! ! A9 A(2,3,8) 125.707 -DE/DX = 0.0 ! ! A10 A(4,3,8) 120.382 -DE/DX = 0.0 ! ! A11 A(3,4,5) 119.8137 -DE/DX = 0.0 ! ! A12 A(3,4,15) 120.0285 -DE/DX = 0.0 ! ! A13 A(5,4,15) 120.1578 -DE/DX = 0.0 ! ! A14 A(4,5,6) 119.9536 -DE/DX = 0.0 ! ! A15 A(4,5,14) 120.0993 -DE/DX = 0.0001 ! ! A16 A(6,5,14) 119.9471 -DE/DX = 0.0 ! ! A17 A(5,6,7) 120.0059 -DE/DX = 0.0001 ! ! A18 A(5,6,11) 120.6292 -DE/DX = -0.0001 ! ! A19 A(7,6,11) 119.3649 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.4838 -DE/DX = 0.0 ! ! A21 A(6,7,10) 119.7849 -DE/DX = 0.0 ! ! A22 A(8,7,10) 119.7313 -DE/DX = 0.0 ! ! A23 A(3,8,7) 119.3609 -DE/DX = 0.0 ! ! A24 A(3,8,9) 120.6186 -DE/DX = 0.0 ! ! A25 A(7,8,9) 120.0205 -DE/DX = 0.0 ! ! A26 A(6,11,12) 125.2487 -DE/DX = 0.0 ! ! A27 A(6,11,13) 114.3705 -DE/DX = 0.0 ! ! A28 A(12,11,13) 120.3808 -DE/DX = 0.0 ! ! A29 A(4,15,16) 108.3104 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(18,1,2,3) -61.165 -DE/DX = 0.0 ! ! D3 D(19,1,2,3) 61.165 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D5 D(1,2,3,8) 0.0 -DE/DX = 0.0 ! ! D6 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D7 D(2,3,4,15) 0.0 -DE/DX = 0.0 ! ! D8 D(8,3,4,5) 0.0 -DE/DX = 0.0 ! ! D9 D(8,3,4,15) 180.0 -DE/DX = 0.0 ! ! D10 D(2,3,8,7) 180.0 -DE/DX = 0.0 ! ! D11 D(2,3,8,9) 0.0 -DE/DX = 0.0 ! ! D12 D(4,3,8,7) 0.0 -DE/DX = 0.0 ! ! D13 D(4,3,8,9) 180.0 -DE/DX = 0.0 ! ! D14 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D15 D(3,4,5,14) 180.0 -DE/DX = 0.0 ! ! D16 D(15,4,5,6) 180.0 -DE/DX = 0.0 ! ! D17 D(15,4,5,14) 0.0 -DE/DX = 0.0 ! ! D18 D(3,4,15,16) 0.0 -DE/DX = 0.0 ! ! D19 D(5,4,15,16) 180.0 -DE/DX = 0.0 ! ! D20 D(4,5,6,7) 0.0 -DE/DX = 0.0 ! ! D21 D(4,5,6,11) 180.0 -DE/DX = 0.0 ! ! D22 D(14,5,6,7) 180.0 -DE/DX = 0.0 ! ! D23 D(14,5,6,11) 0.0 -DE/DX = 0.0 ! ! D24 D(5,6,7,8) 0.0 -DE/DX = 0.0 ! ! D25 D(5,6,7,10) 180.0 -DE/DX = 0.0 ! ! D26 D(11,6,7,8) 180.0 -DE/DX = 0.0 ! ! D27 D(11,6,7,10) 0.0 -DE/DX = 0.0 ! ! D28 D(5,6,11,12) 0.0 -DE/DX = 0.0 ! ! D29 D(5,6,11,13) 180.0 -DE/DX = 0.0 ! ! D30 D(7,6,11,12) 180.0 -DE/DX = 0.0 ! ! D31 D(7,6,11,13) 0.0 -DE/DX = 0.0 ! ! D32 D(6,7,8,3) 0.0 -DE/DX = 0.0 ! ! D33 D(6,7,8,9) 180.0 -DE/DX = 0.0 ! ! D34 D(10,7,8,3) 180.0 -DE/DX = 0.0 ! ! D35 D(10,7,8,9) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.263769D+01 0.670434D+01 0.223633D+02 x -0.997285D+00 -0.253485D+01 -0.845534D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.244189D+01 -0.620667D+01 -0.207032D+02 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.111989D+03 0.165950D+02 0.184644D+02 aniso 0.876365D+02 0.129864D+02 0.144493D+02 xx 0.141567D+03 0.209781D+02 0.233413D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.614643D+02 0.910807D+01 0.101341D+02 zx 0.250378D+02 0.371021D+01 0.412817D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.132934D+03 0.196988D+02 0.219179D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.05823438 0.00000000 -0.34123417 8 -0.95208644 0.00000000 -2.88160758 6 0.76980070 0.00000000 -4.79900633 6 -0.32241987 0.00000000 -7.23338018 6 1.20890081 -0.00000000 -9.33935211 6 3.84240335 -0.00000000 -9.05937695 6 4.91009269 -0.00000000 -6.65424026 6 3.37951719 -0.00000000 -4.51467848 1 4.22347268 -0.00000000 -2.65425652 1 6.94805923 -0.00000000 -6.44552577 6 5.50602628 -0.00000000 -11.29148847 8 4.79667933 -0.00000000 -13.46770146 1 7.55653336 -0.00000000 -10.84338794 1 0.38077157 0.00000000 -11.21002024 8 -2.87937303 0.00000000 -7.49600837 1 -3.62795966 0.00000000 -5.82836332 1 -1.73470217 0.00000000 0.84675229 1 1.06407787 -1.69010813 0.04501444 1 1.06407787 1.69010813 0.04501444 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.263769D+01 0.670434D+01 0.223633D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.263769D+01 0.670434D+01 0.223633D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.111989D+03 0.165950D+02 0.184644D+02 aniso 0.876365D+02 0.129864D+02 0.144493D+02 xx 0.122806D+03 0.181979D+02 0.202479D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.614643D+02 0.910807D+01 0.101341D+02 zx -0.209012D+02 -0.309724D+01 -0.344614D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.151696D+03 0.224790D+02 0.250113D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\Freq\RB3LYP\6-311+G(2d,p)\C8H8O3\ESSELMAN\17-May- 2025\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G (2d,p) Freq\\C8H8O3 vanillin\\0,1\C,0.0397442586,-0.0000000002,0.17882 05012\O,0.1101196908,-0.0000000005,1.6021775727\C,1.3372917714,-0.0000 000003,2.1969933611\C,1.2892792696,-0.0000000007,3.6081106326\C,2.4608 227696,-0.0000000005,4.3334355365\C,3.6949478329,0.0000000001,3.669374 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ROSE IS A RED TY COBB IS BLUE 'CAUSE PETE JUST HIT NO. 4592. Job cpu time: 0 days 0 hours 51 minutes 7.7 seconds. Elapsed time: 0 days 0 hours 3 minutes 13.4 seconds. File lengths (MBytes): RWF= 196 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 16 at Sat May 17 16:32:12 2025.